nwout file for Id=75948 bylaska@archive.emsl.pnl.gov:chemdb2/94/47/tifany-153109.out00-662318-2022-8-5-7:47:8 argument 1 = /people/bylaska/Work/SNWC/tifany-153109-perm/tifany-153109.nw ============================== echo of input deck ============================== permanent_dir /people/bylaska/Work/SNWC/tifany-153109-perm scratch_dir /people/bylaska/Work/SNWC/tifany-153109-perm ######################### START NWCHEM INPUT DECK - NWJOB 808635 ######################## # # queue_nwchem_JobId: 62ec17c1027b0e99cfdc3d78 # queue_nwchem_restart_count: 0 # #nwchem_input tifany-153109.nw #nwchem_output tifany-153109.out00 #nwchem_done tifany-153109.done # #mformula_off # #transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr *.dat *.meta_gaussians *.cube # #permdir tifany-153109-perm #deletescratch yes #queuesave no # #machine econstance #cputime 23:00:00 #ncpus 48 #queue regular #account mq_bylaska # ######################### START NWCHEM INPUT DECK - NWJOB 153109 ######################## # # NWChemJobId: 625713c74449078a564c97b8 # # NWChem Input Generation (tnt_submit5) - The current time is Wed Apr 13 11:17:38 2022 # - adding tag osmiles:O=N(=O)C1=CC=C(O)[C-](N(=O)=O)C1O:osmiles to input deck. # # - pubchem_synonyms = [''] # # - queue_number = 153109 # - mformula = C6H5N2O6 # - name = O=N(=O)C1=CC=C(O)[C-](N(=O)=O)C1O # - smiles = O=N(=O)C1=CC=C(O)[C-](N(=O)=O)C1O # - csmiles = O=N(=O)C1=CC=C([C-](C1O)N(=O)=O)O # - InChI = InChI=1S/C6H5N2O6/c9-4-2-1-3(7(11)12)6(10)5(4)8(13)14/h1-2,6,9-10H/q-1 # - InChIKey = GUOOOJLJGVACCU-UHFFFAOYSA-N # - pubchem_cid = # - pubchem_smiles = # - pubchem_iupac = # - pubchem_synonym0 = # - theory = dft # - pspw4 = False # - paw = False # - xc = pbe0 # - basis = default # - basisHZ = default # - theory_property = dft # - property_pspw4 = False # - property_paw = False # - xc_property = pbe0 # - 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 # - = # - 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 # # # # H H # # # # | | # | | # | | # | | # | # | # O __ H # __ _/ \_ __ # \_ __/ _ \__ _/ # \_ __/ __/ \_ _/ # \_ _/ __/ \_ _/ # \__/__/ \_/ # | | # | | | # | | | # | | | # | | | # | | | # | | | # | | | # O _ ___ O # __ _/ \_ _/ \_ __ # \_ _/ \__ __/ \_ _/ # ___ \_ _/ \__ _/ \_ _/ ___ # \__ __/ \_ _/ \_ __/ # N \__/ N # / | # / \ # | \ # | | / | | | # | | / \ | | # | | / \ | | # | | | | # # H O # O O # / # | # / # / # # # H # # # # # title "swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1" # #vtag= osmiles:O=N(=O)C1=CC=C(O)[C-](N(=O)=O)C1O:osmiles echo start dft-pbe0-153109 memory 1900 mb charge -1 geometry units angstroms print xyz noautosym O 2.90777 -1.12835 -0.39690 N 2.30938 -0.07340 -0.14681 O 1.07890 0.05580 -0.14865 C 3.09808 1.08684 0.21901 C 4.35235 0.89561 0.66960 C 5.14007 2.03719 1.09850 C 4.59819 3.26480 1.18045 O 5.31611 4.37645 1.54752 C 3.21852 3.48728 0.80521 N 2.41015 4.51447 1.40163 O 1.53493 5.00743 0.67696 O 2.58514 4.77418 2.59713 C 2.40175 2.41478 0.14087 O 2.24604 2.75873 -1.24141 H 4.81690 -0.08584 0.73333 H 6.18040 1.85206 1.35151 H 6.21620 4.11496 1.80978 H 1.40767 2.34873 0.60143 H 1.60118 3.49291 -1.27966 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 pbe0 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 1.635000 1.635000 1.576000 1.635000 2.126000 1.576000 1.576000 2.096000 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-pbe0-153109.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 52 gaussian output homo-restricted.cube end task dplot dplot TITLE LUMO_Orbital vectors dft-pbe0-153109.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 53 gaussian output lumo-restricted.cube end task dplot ######################### END NWCHEM INPUT DECK - NWJOB 153109 ######################## # queue_name: nwchem :queue_name # label:tifany-153109.nw curdir=raspberry:/Projects/ForTifany/tifany-153109 :label # ARROWS_PASSWORD:05291999:ARROWS_PASSWORD #submit_machine:raspberry:submit_machine submit_dir:/media/Arrows/ForTifany/tifany-153109:submit_dir ######################### END NWCHEM INPUT DECK - NWJOB 808635 ######################## ================================================================================ Northwest Computational Chemistry Package (NWChem) 7.0.1 -------------------------------------------------------- Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2020 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 = node233.local program = /scratch/nwchem date = Fri Aug 5 01:04:17 2022 compiled = Thu_Jul_14_23:58:04_2022 source = /people/bylaska/nwchem-releases/nwchem nwchem branch = 7.0.0 nwchem revision = nwchem_on_git-4026-g569e87ce0e ga revision = 5.8.1 use scalapack = F input = /people/bylaska/Work/SNWC/tifany-153109-perm/tifany-153109.nw prefix = dft-pbe0-153109. data base = /people/bylaska/Work/SNWC/tifany-153109-perm/dft-pbe0-153109.db status = startup nproc = 48 time left = -1s Memory information ------------------ heap = 62259194 doubles = 475.0 Mbytes stack = 62259199 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 = /people/bylaska/Work/SNWC/tifany-153109-perm 0 scratch = /people/bylaska/Work/SNWC/tifany-153109-perm NWChem Input Module ------------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 --------------------------------------------------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) ------ auto-z ------ no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 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 -0.15498670 -3.54275029 -0.98873660 2 N 7.0000 -0.75337670 -2.48780029 -0.73864660 3 O 8.0000 -1.98385670 -2.35860029 -0.74048660 4 C 6.0000 0.03532330 -1.32756029 -0.37282660 5 C 6.0000 1.28959330 -1.51879029 0.07776340 6 C 6.0000 2.07731330 -0.37721029 0.50666340 7 C 6.0000 1.53543330 0.85039971 0.58861340 8 O 8.0000 2.25335330 1.96204971 0.95568340 9 C 6.0000 0.15576330 1.07287971 0.21337340 10 N 7.0000 -0.65260670 2.10006971 0.80979340 11 O 8.0000 -1.52782670 2.59302971 0.08512340 12 O 8.0000 -0.47761670 2.35977971 2.00529340 13 C 6.0000 -0.66100670 0.00037971 -0.45096660 14 O 8.0000 -0.81671670 0.34432971 -1.83324660 15 H 1.0000 1.75414330 -2.50024029 0.14149340 16 H 1.0000 3.11764330 -0.56234029 0.75967340 17 H 1.0000 3.15344330 1.70055971 1.21794340 18 H 1.0000 -1.65508670 -0.06567029 0.00959340 19 H 1.0000 -1.46157670 1.07850971 -1.87149660 Atomic Mass ----------- O 15.994910 N 14.003070 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 921.2062642992 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 1.23836 2 Stretch 2 3 1.23725 3 Stretch 2 4 1.44984 4 Stretch 4 5 1.34640 5 Stretch 4 13 1.50147 6 Stretch 5 6 1.45178 7 Stretch 5 15 1.08771 8 Stretch 6 7 1.34439 9 Stretch 6 16 1.08654 10 Stretch 7 8 1.37329 11 Stretch 7 9 1.44699 12 Stretch 8 17 0.97330 13 Stretch 9 10 1.43677 14 Stretch 9 13 1.50290 15 Stretch 10 11 1.23861 16 Stretch 10 12 1.23584 17 Stretch 13 14 1.43291 18 Stretch 13 18 1.09758 19 Stretch 14 19 0.97792 20 Bend 1 2 3 124.69643 21 Bend 1 2 4 118.02292 22 Bend 2 4 5 118.52544 23 Bend 2 4 13 116.25402 24 Bend 3 2 4 117.24687 25 Bend 4 5 6 119.51478 26 Bend 4 5 15 123.06767 27 Bend 4 13 9 110.86092 28 Bend 4 13 14 108.23367 29 Bend 4 13 18 110.18023 30 Bend 5 4 13 125.10415 31 Bend 5 6 7 121.15378 32 Bend 5 6 16 117.02164 33 Bend 6 5 15 117.41743 34 Bend 6 7 8 123.00739 35 Bend 6 7 9 120.59093 36 Bend 7 6 16 121.82426 37 Bend 7 8 17 109.75489 38 Bend 7 9 10 122.59712 39 Bend 7 9 13 121.53947 40 Bend 8 7 9 116.31508 41 Bend 9 10 11 116.05490 42 Bend 9 10 12 118.17327 43 Bend 9 13 14 108.31132 44 Bend 9 13 18 110.46738 45 Bend 10 9 13 112.82488 46 Bend 11 10 12 125.61846 47 Bend 13 14 19 106.83379 48 Bend 14 13 18 108.71207 49 Torsion 1 2 4 5 -20.19412 50 Torsion 1 2 4 13 163.52645 51 Torsion 2 4 5 6 -177.25362 52 Torsion 2 4 5 15 2.62017 53 Torsion 2 4 13 9 168.33011 54 Torsion 2 4 13 14 -73.01478 55 Torsion 2 4 13 18 45.73224 56 Torsion 3 2 4 5 157.79238 57 Torsion 3 2 4 13 -18.48704 58 Torsion 4 5 6 7 6.69594 59 Torsion 4 5 6 16 -173.50685 60 Torsion 4 13 9 7 12.36422 61 Torsion 4 13 9 10 -148.39020 62 Torsion 4 13 14 19 165.77884 63 Torsion 5 4 13 9 -7.67376 64 Torsion 5 4 13 14 110.98135 65 Torsion 5 4 13 18 -130.27163 66 Torsion 5 6 7 8 -178.24444 67 Torsion 5 6 7 9 -1.75451 68 Torsion 6 5 4 13 -1.33284 69 Torsion 6 7 8 17 -5.37756 70 Torsion 6 7 9 10 150.42761 71 Torsion 6 7 9 13 -8.43469 72 Torsion 7 6 5 15 -173.18491 73 Torsion 7 9 10 11 149.18658 74 Torsion 7 9 10 12 -35.05968 75 Torsion 7 9 13 14 -106.24392 76 Torsion 7 9 13 18 134.79523 77 Torsion 8 7 6 16 1.96817 78 Torsion 8 7 9 10 -32.85598 79 Torsion 8 7 9 13 168.28171 80 Torsion 9 7 6 16 178.45810 81 Torsion 9 7 8 17 177.99314 82 Torsion 9 13 14 19 -73.95974 83 Torsion 10 9 13 14 93.00165 84 Torsion 10 9 13 18 -25.95919 85 Torsion 11 10 9 13 -50.29186 86 Torsion 12 10 9 13 125.46188 87 Torsion 13 4 5 15 178.54096 88 Torsion 15 5 6 16 6.61230 89 Torsion 18 13 14 19 46.10471 XYZ format geometry ------------------- 19 geometry O -0.15498670 -3.54275029 -0.98873660 N -0.75337670 -2.48780029 -0.73864660 O -1.98385670 -2.35860029 -0.74048660 C 0.03532330 -1.32756029 -0.37282660 C 1.28959330 -1.51879029 0.07776340 C 2.07731330 -0.37721029 0.50666340 C 1.53543330 0.85039971 0.58861340 O 2.25335330 1.96204971 0.95568340 C 0.15576330 1.07287971 0.21337340 N -0.65260670 2.10006971 0.80979340 O -1.52782670 2.59302971 0.08512340 O -0.47761670 2.35977971 2.00529340 C -0.66100670 0.00037971 -0.45096660 O -0.81671670 0.34432971 -1.83324660 H 1.75414330 -2.50024029 0.14149340 H 3.11764330 -0.56234029 0.75967340 H 3.15344330 1.70055971 1.21794340 H -1.65508670 -0.06567029 0.00959340 H -1.46157670 1.07850971 -1.87149660 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 N | 1 O | 2.34016 | 1.23836 3 O | 2 N | 2.33806 | 1.23725 4 C | 2 N | 2.73980 | 1.44984 5 C | 4 C | 2.54433 | 1.34640 6 C | 5 C | 2.74346 | 1.45178 7 C | 6 C | 2.54052 | 1.34439 8 O | 7 C | 2.59513 | 1.37329 9 C | 7 C | 2.73442 | 1.44699 10 N | 9 C | 2.71510 | 1.43677 11 O | 10 N | 2.34064 | 1.23861 12 O | 10 N | 2.33539 | 1.23584 13 C | 4 C | 2.83736 | 1.50147 13 C | 9 C | 2.84007 | 1.50290 14 O | 13 C | 2.70782 | 1.43291 15 H | 5 C | 2.05547 | 1.08771 16 H | 6 C | 2.05327 | 1.08654 17 H | 8 O | 1.83928 | 0.97330 18 H | 13 C | 2.07412 | 1.09758 19 H | 14 O | 1.84800 | 0.97792 ------------------------------------------------------------------------------ number of included internuclear distances: 19 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 1 O | 2 N | 3 O | 124.70 1 O | 2 N | 4 C | 118.02 3 O | 2 N | 4 C | 117.25 2 N | 4 C | 5 C | 118.53 2 N | 4 C | 13 C | 116.25 5 C | 4 C | 13 C | 125.10 4 C | 5 C | 6 C | 119.51 4 C | 5 C | 15 H | 123.07 6 C | 5 C | 15 H | 117.42 5 C | 6 C | 7 C | 121.15 5 C | 6 C | 16 H | 117.02 7 C | 6 C | 16 H | 121.82 6 C | 7 C | 8 O | 123.01 6 C | 7 C | 9 C | 120.59 8 O | 7 C | 9 C | 116.32 7 C | 8 O | 17 H | 109.75 7 C | 9 C | 10 N | 122.60 7 C | 9 C | 13 C | 121.54 10 N | 9 C | 13 C | 112.82 9 C | 10 N | 11 O | 116.05 9 C | 10 N | 12 O | 118.17 11 O | 10 N | 12 O | 125.62 4 C | 13 C | 9 C | 110.86 4 C | 13 C | 14 O | 108.23 4 C | 13 C | 18 H | 110.18 9 C | 13 C | 14 O | 108.31 9 C | 13 C | 18 H | 110.47 14 O | 13 C | 18 H | 108.71 13 C | 14 O | 19 H | 106.83 ------------------------------------------------------------------------------ number of included internuclear angles: 29 ============================================================================== library name resolved from: .nwchemrc library file name is: < /people/bylaska/nwchem-releases/nwchem/src/basis/libraries.bse/> Basis "ao basis" -> "" (spherical) ----- 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" -> "" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 27 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 27 5s4p2d O 6-311++G(2d,2p) 11 27 5s4p2d Deleted DRIVER restart files NWChem Geometry Optimization ---------------------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 no constraints, skipping 0.000000000000000E+000 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 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 -0.15498670 -3.54275029 -0.98873660 2 N 7.0000 -0.75337670 -2.48780029 -0.73864660 3 O 8.0000 -1.98385670 -2.35860029 -0.74048660 4 C 6.0000 0.03532330 -1.32756029 -0.37282660 5 C 6.0000 1.28959330 -1.51879029 0.07776340 6 C 6.0000 2.07731330 -0.37721029 0.50666340 7 C 6.0000 1.53543330 0.85039971 0.58861340 8 O 8.0000 2.25335330 1.96204971 0.95568340 9 C 6.0000 0.15576330 1.07287971 0.21337340 10 N 7.0000 -0.65260670 2.10006971 0.80979340 11 O 8.0000 -1.52782670 2.59302971 0.08512340 12 O 8.0000 -0.47761670 2.35977971 2.00529340 13 C 6.0000 -0.66100670 0.00037971 -0.45096660 14 O 8.0000 -0.81671670 0.34432971 -1.83324660 15 H 1.0000 1.75414330 -2.50024029 0.14149340 16 H 1.0000 3.11764330 -0.56234029 0.75967340 17 H 1.0000 3.15344330 1.70055971 1.21794340 18 H 1.0000 -1.65508670 -0.06567029 0.00959340 19 H 1.0000 -1.46157670 1.07850971 -1.87149660 Atomic Mass ----------- O 15.994910 N 14.003070 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 921.2062642992 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -0.0000000000 -0.0000000000 -0.0000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 27 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 27 5s4p2d O 6-311++G(2d,2p) 11 27 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 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: 428 number of shells: 184 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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: 911 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 4 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 9.06640E-07 Largest S eigenvalue : 8.12965E-06 !! The overlap matrix has 4 vectors deemed linearly dependent with eigenvalues: 9.07D-07 1.81D-06 3.24D-06 8.13D-06 Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -785.79644839 Renormalizing density from 103.00 to 104 Non-variational initial energy ------------------------------ Total energy = -797.984528 1-e energy = -2935.442620 2-e energy = 1216.251828 HOMO = 0.024491 LUMO = 0.126810 Time after variat. SCF: 12.2 Time prior to 1st pass: 12.2 Grid integrated density: 103.997383363961 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62248746 Stack Space remaining (MW): 62.26 62256420 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -790.8144100035 -1.71D+03 3.05D+01 6.40D+00 19.6 Grid integrated density: 104.000171631697 Requested integration accuracy: 0.10E-05 d= 0,ls=0.0,diis 2 -787.6885338570 3.13D+00 2.91D+01 2.63D+01 28.6 d= 0,ls=0.0,diis 3 -791.5166101901 -3.83D+00 1.43D+00 1.69D+00 36.8 d= 0,ls=0.0,diis 4 -791.6576746868 -1.41D-01 1.68D-02 7.78D-01 44.6 d= 0,ls=0.0,diis 5 -791.7166470795 -5.90D-02 5.58D-03 2.20D-01 52.1 Resetting Diis d= 0,ls=0.0,diis 6 -791.7341353088 -1.75D-02 1.37D-03 3.08D-02 59.6 d= 0,ls=0.0,diis 7 -791.7372216739 -3.09D-03 9.13D-04 2.92D-03 67.3 d= 0,ls=0.0,diis 8 -791.7364369000 7.85D-04 2.30D-04 9.48D-03 74.7 d= 0,ls=0.0,diis 9 -791.7375333041 -1.10D-03 4.52D-05 3.31D-04 82.3 d= 0,ls=0.0,diis 10 -791.7375627758 -2.95D-05 1.13D-05 2.39D-05 89.7 d= 0,ls=0.0,diis 11 -791.7375651534 -2.38D-06 9.07D-06 6.21D-07 97.2 d= 0,ls=0.0,diis 12 -791.7375651915 -3.81D-08 3.37D-06 4.27D-07 104.8 Total DFT energy = -791.737565191507 One electron energy = -2929.117863237097 Coulomb energy = 1315.247452747099 Exchange-Corr. energy = -99.073419000658 Nuclear repulsion energy = 921.206264299150 Numeric. integr. density = 103.999985149849 Total iterative time = 93.0s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.912780D+01 MO Center= 2.3D+00, 2.0D+00, 9.6D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.551700 8 O s 191 0.469527 8 O s Vector 2 Occ=2.000000D+00 E=-1.909177D+01 MO Center= -2.0D+00, -2.4D+00, -7.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.551660 3 O s 56 0.469587 3 O s Vector 3 Occ=2.000000D+00 E=-1.909030D+01 MO Center= -1.6D-01, -3.5D+00, -9.9D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.551661 1 O s 2 0.469584 1 O s 41 -0.026270 2 N s Vector 4 Occ=2.000000D+00 E=-1.908609D+01 MO Center= -1.5D+00, 2.6D+00, 8.5D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.551672 11 O s 272 0.469597 11 O s Vector 5 Occ=2.000000D+00 E=-1.908322D+01 MO Center= -4.8D-01, 2.4D+00, 2.0D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.551671 12 O s 299 0.469601 12 O s Vector 6 Occ=2.000000D+00 E=-1.906322D+01 MO Center= -8.2D-01, 3.4D-01, -1.8D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 0.551693 14 O s 353 0.469537 14 O s Vector 7 Occ=2.000000D+00 E=-1.447421D+01 MO Center= -7.5D-01, -2.5D+00, -7.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.557923 2 N s 29 0.465570 2 N s Vector 8 Occ=2.000000D+00 E=-1.446487D+01 MO Center= -6.5D-01, 2.1D+00, 8.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 0.557917 10 N s 245 0.465587 10 N s Vector 9 Occ=2.000000D+00 E=-1.017756D+01 MO Center= 1.5D+00, 8.5D-01, 5.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.563384 7 C s 164 0.463111 7 C s Vector 10 Occ=2.000000D+00 E=-1.015900D+01 MO Center= -6.6D-01, 3.5D-04, -4.5D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 0.563494 13 C s 326 0.463068 13 C s Vector 11 Occ=2.000000D+00 E=-1.013296D+01 MO Center= 3.8D-02, -1.3D+00, -3.7D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 0.562553 4 C s 83 0.462537 4 C s 109 0.028547 5 C s Vector 12 Occ=2.000000D+00 E=-1.012469D+01 MO Center= 1.3D+00, -1.5D+00, 7.7D-02, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 0.562547 5 C s 110 0.462549 5 C s 82 -0.028717 4 C s Vector 13 Occ=2.000000D+00 E=-1.011438D+01 MO Center= 1.6D-01, 1.1D+00, 2.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 0.563352 9 C s 218 0.463181 9 C s Vector 14 Occ=2.000000D+00 E=-1.009558D+01 MO Center= 2.1D+00, -3.8D-01, 5.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 0.563226 6 C s 137 0.463098 6 C s Vector 15 Occ=2.000000D+00 E=-1.110566D+00 MO Center= -9.1D-01, -2.7D+00, -7.9D-01, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.402088 2 N s 60 0.265486 3 O s 6 0.262688 1 O s 41 0.206936 2 N s 10 0.199113 1 O s 64 0.198713 3 O s 37 0.158363 2 N s 29 -0.143571 2 N s 14 -0.101214 1 O s 68 -0.097996 3 O s Vector 16 Occ=2.000000D+00 E=-1.103726D+00 MO Center= -8.3D-01, 2.3D+00, 9.1D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.402659 10 N s 276 0.266527 11 O s 303 0.261678 12 O s 280 0.201048 11 O s 307 0.198284 12 O s 257 0.186022 10 N s 253 0.160312 10 N s 230 0.150610 9 C s 245 -0.143640 10 N s 284 -0.099896 11 O s Vector 17 Occ=2.000000D+00 E=-9.791866D-01 MO Center= 2.2D+00, 1.7D+00, 9.2D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 0.507196 8 O s 199 0.428668 8 O s 191 -0.177965 8 O s 168 0.168577 7 C s 190 -0.110564 8 O s 174 -0.086750 7 C py 399 0.086489 17 H s 145 -0.079854 6 C s 197 -0.075741 8 O py 173 -0.072392 7 C px Vector 18 Occ=2.000000D+00 E=-9.364920D-01 MO Center= -9.4D-01, -2.7D+00, -8.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.358104 1 O s 60 -0.353265 3 O s 10 0.305030 1 O s 64 -0.300744 3 O s 34 0.171078 2 N px 2 -0.125368 1 O s 56 0.123582 3 O s 14 -0.117903 1 O s 30 0.115987 2 N px 35 -0.111928 2 N py Vector 19 Occ=2.000000D+00 E=-9.310194D-01 MO Center= -8.6D-01, 2.2D+00, 8.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 303 -0.356840 12 O s 276 0.346058 11 O s 307 -0.296386 12 O s 280 0.291537 11 O s 252 -0.177907 10 N pz 299 0.124656 12 O s 248 -0.121138 10 N pz 272 -0.121082 11 O s 311 0.116855 12 O s 250 -0.095297 10 N px Vector 20 Occ=2.000000D+00 E=-9.130258D-01 MO Center= -8.7D-01, 4.2D-01, -1.4D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 357 0.482829 14 O s 361 0.413628 14 O s 330 0.177175 13 C s 353 -0.169945 14 O s 352 -0.105616 14 O s 276 -0.090332 11 O s 91 0.089763 4 C s 257 -0.089314 10 N s 365 -0.088732 14 O s 419 0.083057 19 H s Vector 21 Occ=2.000000D+00 E=-7.587660D-01 MO Center= 5.5D-01, -6.1D-01, -5.4D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.252038 4 C s 114 0.231149 5 C s 41 -0.189752 2 N s 141 0.178347 6 C s 91 0.161556 4 C s 95 0.148970 4 C s 168 0.148398 7 C s 222 0.148952 9 C s 330 0.123932 13 C s 357 -0.122547 14 O s Vector 22 Occ=2.000000D+00 E=-6.989479D-01 MO Center= 5.9D-02, 1.1D-01, 1.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 222 0.258119 9 C s 257 -0.227222 10 N s 87 -0.210417 4 C s 41 0.204899 2 N s 226 0.181451 9 C s 168 0.166820 7 C s 253 0.127894 10 N s 37 -0.125790 2 N s 280 -0.119421 11 O s 303 -0.115470 12 O s Vector 23 Occ=2.000000D+00 E=-6.689186D-01 MO Center= 6.8D-01, -5.7D-02, 2.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.280556 6 C s 145 0.156136 6 C s 168 0.148664 7 C s 222 -0.141687 9 C s 330 -0.136803 13 C s 114 0.132532 5 C s 87 -0.115489 4 C s 253 -0.115881 10 N s 37 -0.114901 2 N s 137 -0.111289 6 C s Vector 24 Occ=2.000000D+00 E=-5.817352D-01 MO Center= 7.4D-01, -5.8D-01, 8.9D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 168 -0.258776 7 C s 114 0.251039 5 C s 95 -0.222251 4 C s 33 -0.194915 2 N s 37 -0.194944 2 N s 172 -0.189430 7 C s 149 0.164765 6 C s 64 0.156058 3 O s 60 0.147905 3 O s 118 0.146356 5 C s Vector 25 Occ=2.000000D+00 E=-5.800037D-01 MO Center= -3.9D-01, 1.6D-01, -1.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.305129 13 C s 253 -0.188002 10 N s 334 0.184716 13 C s 249 -0.181719 10 N s 307 0.143782 12 O s 303 0.133527 12 O s 114 -0.130086 5 C s 149 -0.128117 6 C s 280 0.125517 11 O s 37 -0.123504 2 N s Vector 26 Occ=2.000000D+00 E=-5.230663D-01 MO Center= 1.2D+00, 3.1D-01, 4.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 0.229930 6 C s 141 0.227749 6 C s 196 0.160437 8 O px 230 0.152792 9 C s 170 -0.128055 7 C py 114 -0.127217 5 C s 118 -0.126829 5 C s 33 0.113504 2 N s 64 -0.109673 3 O s 37 0.108990 2 N s Vector 27 Occ=2.000000D+00 E=-4.666252D-01 MO Center= -2.5D-01, 2.8D-01, 1.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -0.195739 4 C s 249 0.193718 10 N s 307 -0.188611 12 O s 10 0.182377 1 O s 280 -0.182158 11 O s 253 0.176747 10 N s 340 -0.175489 13 C py 303 -0.167261 12 O s 33 -0.161557 2 N s 6 0.158934 1 O s Vector 28 Occ=2.000000D+00 E=-4.491301D-01 MO Center= 1.1D+00, 2.5D-01, 3.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.213536 4 C s 196 -0.171969 8 O px 170 0.126762 7 C py 200 -0.118899 8 O px 192 -0.116158 8 O px 231 0.115435 9 C px 230 -0.114326 9 C s 115 0.112457 5 C px 330 0.111765 13 C s 334 0.112314 13 C s Vector 29 Occ=2.000000D+00 E=-4.418993D-01 MO Center= -7.0D-01, -8.3D-01, -2.8D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.406396 4 C s 149 -0.327633 6 C s 64 -0.196240 3 O s 10 -0.182173 1 O s 60 -0.166934 3 O s 176 -0.165121 7 C s 6 -0.154234 1 O s 123 0.152466 5 C px 33 0.137959 2 N s 307 -0.131951 12 O s Vector 30 Occ=2.000000D+00 E=-4.199873D-01 MO Center= -4.0D-01, 3.6D-02, -1.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.162007 10 N px 36 -0.144434 2 N pz 280 0.118191 11 O s 35 0.104277 2 N py 246 0.103633 10 N px 340 -0.102639 13 C py 40 -0.093980 2 N pz 9 -0.092541 1 O pz 32 -0.091486 2 N pz 276 0.091185 11 O s Vector 31 Occ=2.000000D+00 E=-4.023461D-01 MO Center= -5.5D-01, -1.5D+00, -3.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 0.323675 9 C s 149 -0.290350 6 C s 36 -0.238977 2 N pz 96 0.172162 4 C px 122 0.170038 5 C s 97 -0.165181 4 C py 32 -0.151592 2 N pz 40 -0.145559 2 N pz 124 0.138328 5 C py 10 -0.135907 1 O s Vector 32 Occ=2.000000D+00 E=-3.967148D-01 MO Center= -7.8D-01, -5.3D-01, -2.8D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -0.168969 3 O s 10 0.154395 1 O s 61 0.130501 3 O px 60 -0.124993 3 O s 252 0.125247 10 N pz 34 -0.124050 2 N px 307 -0.123045 12 O s 6 0.115287 1 O s 36 -0.110586 2 N pz 277 -0.104726 11 O px Vector 33 Occ=2.000000D+00 E=-3.937142D-01 MO Center= 1.2D-01, -5.0D-02, 1.5D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.247957 4 C s 230 -0.170434 9 C s 87 0.150298 4 C s 250 0.133836 10 N px 340 0.124614 13 C py 169 0.120149 7 C px 115 -0.116113 5 C px 222 -0.116327 9 C s 380 -0.107903 15 H s 34 -0.106802 2 N px Vector 34 Occ=2.000000D+00 E=-3.876006D-01 MO Center= -9.5D-01, 1.2D+00, 5.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 -0.240459 12 O s 280 0.236433 11 O s 252 0.188679 10 N pz 306 -0.179879 12 O pz 303 -0.177241 12 O s 276 0.176177 11 O s 277 -0.148360 11 O px 10 -0.138506 1 O s 260 -0.138879 10 N pz 302 -0.123343 12 O pz Vector 35 Occ=2.000000D+00 E=-3.767189D-01 MO Center= -7.1D-01, 2.8D-01, -4.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 251 0.150243 10 N py 358 -0.146180 14 O px 230 0.136949 9 C s 333 0.129708 13 C pz 359 0.126486 14 O py 420 0.125172 19 H s 340 -0.124378 13 C py 361 -0.110383 14 O s 149 -0.103699 6 C s 362 -0.103874 14 O px Vector 36 Occ=2.000000D+00 E=-3.594126D-01 MO Center= 6.0D-01, -8.4D-02, 2.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 116 0.145118 5 C py 199 0.142960 8 O s 197 0.134379 8 O py 149 0.121248 6 C s 143 -0.119927 6 C py 380 -0.116666 15 H s 195 0.105732 8 O s 201 0.103784 8 O py 112 0.098620 5 C py 64 0.096432 3 O s Vector 37 Occ=2.000000D+00 E=-3.394652D-01 MO Center= 6.1D-01, 1.8D-01, 3.7D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 142 0.167435 6 C px 331 0.166173 13 C px 390 0.148411 16 H s 359 0.120543 14 O py 138 0.115577 6 C px 327 0.109088 13 C px 389 0.102962 16 H s 168 -0.100448 7 C s 410 -0.096909 18 H s 225 -0.096352 9 C pz Vector 38 Occ=2.000000D+00 E=-3.178330D-01 MO Center= 8.9D-01, 2.0D-01, 3.6D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 0.148435 8 O s 360 0.138605 14 O pz 197 0.130181 8 O py 332 0.130205 13 C py 198 -0.128624 8 O pz 116 0.124615 5 C py 364 0.113874 14 O pz 202 -0.109410 8 O pz 201 0.101124 8 O py 195 0.094565 8 O s Vector 39 Occ=2.000000D+00 E=-2.998465D-01 MO Center= 1.5D+00, 1.0D+00, 5.3D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.301669 4 C s 198 -0.271166 8 O pz 202 -0.240647 8 O pz 233 0.187671 9 C pz 194 -0.181142 8 O pz 171 -0.173461 7 C pz 232 0.146925 9 C py 196 0.138770 8 O px 149 -0.132676 6 C s 179 -0.126892 7 C pz Vector 40 Occ=2.000000D+00 E=-2.839101D-01 MO Center= 1.3D+00, -8.0D-04, 2.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 197 0.197251 8 O py 142 0.162381 6 C px 201 0.159722 8 O py 115 -0.142678 5 C px 390 0.142555 16 H s 193 0.132773 8 O py 138 0.108430 6 C px 257 0.104669 10 N s 389 0.104069 16 H s 331 -0.103412 13 C px Vector 41 Occ=2.000000D+00 E=-2.673644D-01 MO Center= 1.3D+00, 5.0D-01, 2.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.270555 6 C s 197 0.205426 8 O py 95 -0.181946 4 C s 199 0.177442 8 O s 201 0.172407 8 O py 170 -0.155168 7 C py 143 0.144629 6 C py 116 -0.142030 5 C py 193 0.139645 8 O py 123 -0.136529 5 C px Vector 42 Occ=2.000000D+00 E=-2.360793D-01 MO Center= -5.5D-01, 9.8D-02, -9.7D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 361 0.232963 14 O s 360 -0.182705 14 O pz 359 -0.164152 14 O py 364 -0.156970 14 O pz 357 0.151971 14 O s 363 -0.137524 14 O py 420 -0.135317 19 H s 257 0.130557 10 N s 356 -0.124132 14 O pz 358 0.121233 14 O px Vector 43 Occ=2.000000D+00 E=-2.119515D-01 MO Center= 9.8D-01, -6.8D-01, 5.2D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.212810 5 C pz 198 -0.164449 8 O pz 121 0.159560 5 C pz 144 0.158251 6 C pz 230 0.153984 9 C s 202 -0.150134 8 O pz 90 0.146120 4 C pz 113 0.133827 5 C pz 94 0.118213 4 C pz 148 0.117654 6 C pz Vector 44 Occ=2.000000D+00 E=-1.893600D-01 MO Center= -9.6D-01, -2.7D+00, -8.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.657186 4 C s 149 -0.423055 6 C s 9 -0.306897 1 O pz 13 -0.279441 1 O pz 63 0.260267 3 O pz 67 0.236135 3 O pz 230 -0.235855 9 C s 176 -0.227877 7 C s 123 0.210939 5 C px 5 -0.206742 1 O pz Vector 45 Occ=2.000000D+00 E=-1.869944D-01 MO Center= -7.6D-01, -1.6D+00, -3.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.296934 2 N s 8 -0.196166 1 O py 95 -0.194195 4 C s 7 -0.177300 1 O px 11 -0.174550 1 O px 12 -0.171565 1 O py 305 0.163107 12 O py 62 -0.159434 3 O py 230 0.157081 9 C s 66 -0.152265 3 O py Vector 46 Occ=2.000000D+00 E=-1.828524D-01 MO Center= -1.0D+00, 1.9D+00, 5.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 0.423453 9 C s 95 -0.324249 4 C s 340 -0.314311 13 C py 278 0.297524 11 O py 282 0.279058 11 O py 274 0.201987 11 O py 304 -0.193062 12 O px 308 -0.178046 12 O px 231 -0.170755 9 C px 338 -0.153293 13 C s Vector 47 Occ=2.000000D+00 E=-1.780027D-01 MO Center= -8.0D-01, 9.8D-01, 7.1D-03, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.423429 4 C s 230 -0.292148 9 C s 231 0.253403 9 C px 340 0.223195 13 C py 279 0.203595 11 O pz 283 0.194417 11 O pz 257 0.191701 10 N s 277 -0.178676 11 O px 281 -0.164508 11 O px 305 0.159810 12 O py Vector 48 Occ=2.000000D+00 E=-1.735417D-01 MO Center= -9.3D-01, -1.9D-01, 3.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.267194 3 O py 66 0.251189 3 O py 149 -0.230513 6 C s 304 -0.215354 12 O px 308 -0.198890 12 O px 58 0.182172 3 O py 41 -0.166885 2 N s 230 0.163878 9 C s 305 0.160162 12 O py 257 0.151921 10 N s Vector 49 Occ=2.000000D+00 E=-1.693430D-01 MO Center= -8.8D-01, 5.5D-01, 1.9D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 0.224284 11 O pz 304 0.201949 12 O px 283 0.200777 11 O pz 308 0.184245 12 O px 149 -0.181665 6 C s 7 -0.178520 1 O px 62 0.170732 3 O py 11 -0.162929 1 O px 66 0.156719 3 O py 275 0.153944 11 O pz Vector 50 Occ=2.000000D+00 E=-1.567550D-01 MO Center= -7.3D-01, 8.1D-02, -9.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.361093 4 C s 149 -0.293986 6 C s 358 -0.235441 14 O px 362 -0.227609 14 O px 359 -0.215399 14 O py 363 -0.211734 14 O py 123 0.167848 5 C px 354 -0.159728 14 O px 355 -0.146221 14 O py 336 0.138620 13 C py Vector 51 Occ=2.000000D+00 E=-1.226217D-01 MO Center= 7.7D-01, 5.4D-02, 1.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 -0.194208 9 C s 90 0.183830 4 C pz 231 0.181507 9 C px 257 0.181824 10 N s 198 0.176880 8 O pz 171 -0.170399 7 C pz 202 0.169562 8 O pz 94 0.158307 4 C pz 175 -0.153268 7 C pz 225 -0.139561 9 C pz Vector 52 Occ=2.000000D+00 E=-6.367036D-02 MO Center= 3.1D-01, 3.4D-01, 1.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 0.230051 9 C pz 230 0.214127 9 C s 149 -0.200559 6 C s 229 0.199241 9 C pz 148 -0.196411 6 C pz 144 -0.181943 6 C pz 221 0.146105 9 C pz 94 0.141291 4 C pz 228 -0.141198 9 C py 309 0.140126 12 O py Vector 53 Occ=0.000000D+00 E= 4.862718D-02 MO Center= -1.7D-01, -9.5D-01, -8.5D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 0.972615 9 C s 340 -0.502852 13 C py 95 -0.424866 4 C s 149 -0.375691 6 C s 232 -0.349959 9 C py 123 0.333322 5 C px 231 -0.315271 9 C px 122 0.313428 5 C s 338 -0.310113 13 C s 97 -0.307179 4 C py Vector 54 Occ=0.000000D+00 E= 8.234484D-02 MO Center= 3.2D+00, 7.8D-01, 1.2D+00, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 3.137448 16 H s 150 -2.810018 6 C px 230 -2.690503 9 C s 232 1.670457 9 C py 96 -1.564211 4 C px 122 -1.484822 5 C s 402 1.355347 17 H s 178 -1.241865 7 C py 149 0.856624 6 C s 124 -0.782994 5 C py Vector 55 Occ=0.000000D+00 E= 8.501023D-02 MO Center= 7.5D-01, 5.0D-01, 5.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 2.048711 16 H s 150 -1.531362 6 C px 230 -0.975594 9 C s 122 -0.660636 5 C s 96 -0.656749 4 C px 340 0.598000 13 C py 232 0.570569 9 C py 402 0.543664 17 H s 152 -0.527667 6 C pz 176 -0.527505 7 C s Vector 56 Occ=0.000000D+00 E= 1.072353D-01 MO Center= 3.3D+00, -1.5D+00, 8.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 7.185275 9 C s 124 5.615473 5 C py 95 -5.581342 4 C s 149 -4.809161 6 C s 382 4.781237 15 H s 338 -4.190971 13 C s 231 -3.931277 9 C px 97 -3.759966 4 C py 340 -3.721795 13 C py 232 -3.264170 9 C py Vector 57 Occ=0.000000D+00 E= 1.228040D-01 MO Center= -2.0D+00, 9.0D-01, -1.5D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 3.111762 18 H s 392 -2.427505 16 H s 338 -2.408187 13 C s 422 2.238281 19 H s 150 2.203148 6 C px 339 1.815240 13 C px 340 -1.744456 13 C py 96 1.619966 4 C px 95 -1.515520 4 C s 97 -1.288229 4 C py Vector 58 Occ=0.000000D+00 E= 1.364590D-01 MO Center= 2.3D+00, -1.3D+00, 4.3D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 -7.679207 16 H s 382 7.051306 15 H s 124 5.708732 5 C py 150 5.200695 6 C px 230 3.382626 9 C s 95 -2.663637 4 C s 97 -2.537169 4 C py 123 -2.330313 5 C px 402 1.970470 17 H s 341 -1.607013 13 C pz Vector 59 Occ=0.000000D+00 E= 1.433530D-01 MO Center= -3.1D-01, -1.3D-02, -7.9D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 4.350260 18 H s 230 -3.475136 9 C s 340 2.766130 13 C py 339 2.635455 13 C px 95 2.435879 4 C s 382 -1.831496 15 H s 422 -1.730378 19 H s 124 -1.654469 5 C py 341 -1.514557 13 C pz 233 1.483036 9 C pz Vector 60 Occ=0.000000D+00 E= 1.496817D-01 MO Center= -4.3D-01, -5.9D-01, 6.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 4.897094 18 H s 339 3.996625 13 C px 392 3.536188 16 H s 382 -3.333359 15 H s 150 -2.987061 6 C px 230 -3.000275 9 C s 124 -2.352786 5 C py 341 -2.160855 13 C pz 232 2.144647 9 C py 233 2.041332 9 C pz Vector 61 Occ=0.000000D+00 E= 1.727749D-01 MO Center= 9.9D-01, 8.2D-01, -2.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.913072 6 C s 230 -7.241400 9 C s 150 -7.064687 6 C px 257 -6.740306 10 N s 96 -6.452816 4 C px 232 5.819885 9 C py 340 5.466955 13 C py 338 5.055840 13 C s 177 4.841068 7 C px 392 4.383027 16 H s Vector 62 Occ=0.000000D+00 E= 1.733057D-01 MO Center= 7.9D-01, 1.5D-01, -2.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 13.193313 9 C s 149 -9.160724 6 C s 97 -8.090462 4 C py 232 -5.853205 9 C py 122 5.566885 5 C s 340 -5.076615 13 C py 124 4.765204 5 C py 151 4.597258 6 C py 338 -4.375224 13 C s 96 3.788761 4 C px Vector 63 Occ=0.000000D+00 E= 1.783743D-01 MO Center= 1.6D+00, 2.7D-01, 1.0D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 13.741398 9 C s 232 -7.255920 9 C py 95 -6.745052 4 C s 340 -6.408556 13 C py 97 -6.126925 4 C py 231 -5.988770 9 C px 233 -5.819705 9 C pz 178 4.514790 7 C py 149 -4.155655 6 C s 122 4.055879 5 C s Vector 64 Occ=0.000000D+00 E= 1.876154D-01 MO Center= 2.6D+00, 9.1D-02, 6.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 14.139526 6 C s 230 -10.387421 9 C s 150 -9.759887 6 C px 96 -9.541869 4 C px 122 -7.896579 5 C s 151 -7.353314 6 C py 392 6.546613 16 H s 95 -6.271108 4 C s 41 -6.023848 2 N s 123 -5.484924 5 C px Vector 65 Occ=0.000000D+00 E= 1.978606D-01 MO Center= 1.2D+00, -1.2D+00, 3.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 5.154435 9 C s 95 -2.818011 4 C s 340 -2.405189 13 C py 232 -2.218527 9 C py 176 2.192421 7 C s 392 -1.765139 16 H s 97 -1.742617 4 C py 150 1.536857 6 C px 125 -1.503103 5 C pz 231 -1.500879 9 C px Vector 66 Occ=0.000000D+00 E= 2.062909D-01 MO Center= 1.7D+00, -1.1D+00, 3.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.027797 4 C s 230 -17.745592 9 C s 231 10.312462 9 C px 338 10.143093 13 C s 232 9.238963 9 C py 340 9.250165 13 C py 124 -8.679923 5 C py 97 8.587453 4 C py 233 7.773366 9 C pz 178 -6.048797 7 C py Vector 67 Occ=0.000000D+00 E= 2.079628D-01 MO Center= 1.4D+00, -7.1D-01, 6.0D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.970828 6 C s 124 -6.187220 5 C py 151 -4.567928 6 C py 230 -4.354002 9 C s 382 -4.288983 15 H s 231 3.882896 9 C px 338 3.647220 13 C s 392 -3.460127 16 H s 176 3.213655 7 C s 97 2.987338 4 C py Vector 68 Occ=0.000000D+00 E= 2.118290D-01 MO Center= 4.5D-01, 1.2D+00, 1.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 4.988311 13 C py 95 3.760379 4 C s 338 3.289534 13 C s 230 -2.959545 9 C s 257 2.917707 10 N s 179 2.564796 7 C pz 284 -2.531016 11 O s 41 -2.481441 2 N s 149 2.135497 6 C s 178 -2.093521 7 C py Vector 69 Occ=0.000000D+00 E= 2.170494D-01 MO Center= 9.5D-03, -3.2D-01, -3.9D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.950245 4 C s 340 7.970677 13 C py 230 -7.439689 9 C s 41 -7.180793 2 N s 178 -4.585653 7 C py 149 -3.826872 6 C s 176 -3.584368 7 C s 231 3.435146 9 C px 233 3.336250 9 C pz 257 -3.348654 10 N s Vector 70 Occ=0.000000D+00 E= 2.278685D-01 MO Center= -1.1D+00, 4.8D-01, 2.2D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 11.451106 9 C s 340 -8.947879 13 C py 95 -8.132348 4 C s 338 -7.502252 13 C s 149 -6.832732 6 C s 339 5.742413 13 C px 412 5.670324 18 H s 97 -4.570720 4 C py 231 -4.578122 9 C px 124 4.215947 5 C py Vector 71 Occ=0.000000D+00 E= 2.341413D-01 MO Center= 5.9D-01, -4.8D-01, 1.0D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 6.874680 9 C s 149 -5.381115 6 C s 231 -4.712004 9 C px 151 4.462094 6 C py 179 -4.189945 7 C pz 340 -4.148668 13 C py 123 3.351481 5 C px 257 -3.232069 10 N s 122 3.009015 5 C s 98 -2.982790 4 C pz Vector 72 Occ=0.000000D+00 E= 2.423161D-01 MO Center= -6.3D-02, 5.5D-01, -4.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 11.526255 9 C s 149 -9.462348 6 C s 339 -7.056337 13 C px 124 6.446142 5 C py 412 -6.300135 18 H s 97 -6.116320 4 C py 232 -6.016135 9 C py 340 -5.763781 13 C py 122 5.396504 5 C s 284 -4.901210 11 O s Vector 73 Occ=0.000000D+00 E= 2.463709D-01 MO Center= 1.1D+00, -7.6D-01, 1.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 20.570443 6 C s 95 -15.912322 4 C s 123 -15.206294 5 C px 151 -12.792637 6 C py 122 -9.640118 5 C s 176 6.936267 7 C s 340 6.381782 13 C py 392 -6.325792 16 H s 230 -5.265223 9 C s 150 5.054621 6 C px Vector 74 Occ=0.000000D+00 E= 2.489815D-01 MO Center= 7.5D-01, -2.8D-01, 2.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 22.937564 4 C s 149 -13.408360 6 C s 340 9.446108 13 C py 230 -9.053479 9 C s 124 7.665210 5 C py 176 -7.102667 7 C s 231 6.744264 9 C px 123 6.242143 5 C px 41 -5.990489 2 N s 97 -3.547774 4 C py Vector 75 Occ=0.000000D+00 E= 2.510515D-01 MO Center= 1.4D-01, -6.2D-01, -2.3D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 10.533505 5 C py 149 -9.744210 6 C s 95 9.184777 4 C s 150 8.256300 6 C px 41 -7.771925 2 N s 382 7.731939 15 H s 392 -6.458031 16 H s 341 -6.401445 13 C pz 230 5.876676 9 C s 98 4.947673 4 C pz Vector 76 Occ=0.000000D+00 E= 2.562417D-01 MO Center= -5.4D-01, -4.9D-01, 1.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.459163 4 C s 149 -9.827222 6 C s 257 6.632865 10 N s 176 -5.812167 7 C s 151 5.454533 6 C py 230 -4.451014 9 C s 123 4.310910 5 C px 122 4.210283 5 C s 14 3.944171 1 O s 231 3.884837 9 C px Vector 77 Occ=0.000000D+00 E= 2.589309D-01 MO Center= 4.5D-01, 8.6D-02, -4.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 23.175237 9 C s 340 -19.239321 13 C py 95 -18.941292 4 C s 96 11.177527 4 C px 338 -10.445075 13 C s 150 9.154700 6 C px 177 -8.762625 7 C px 392 -6.675366 16 H s 339 -6.523729 13 C px 124 5.522075 5 C py Vector 78 Occ=0.000000D+00 E= 2.657883D-01 MO Center= 8.1D-01, -6.8D-01, 1.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 341 -10.613398 13 C pz 233 10.205529 9 C pz 98 9.938483 4 C pz 179 -7.861275 7 C pz 152 6.176544 6 C pz 125 -5.994217 5 C pz 123 5.953317 5 C px 257 -5.484456 10 N s 231 -4.469114 9 C px 41 4.299436 2 N s Vector 79 Occ=0.000000D+00 E= 2.691641D-01 MO Center= 7.7D-01, -9.3D-01, -3.2D-03, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 26.700626 9 C s 149 -23.631122 6 C s 124 15.881472 5 C py 123 12.409712 5 C px 231 -10.949076 9 C px 97 -10.459253 4 C py 340 -10.510380 13 C py 122 10.196473 5 C s 232 -9.522281 9 C py 151 9.276395 6 C py Vector 80 Occ=0.000000D+00 E= 2.865331D-01 MO Center= -4.1D-01, 6.5D-01, 1.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 35.258157 4 C s 149 -26.688357 6 C s 176 -15.282447 7 C s 340 11.547665 13 C py 151 11.452129 6 C py 122 11.094525 5 C s 231 10.801814 9 C px 123 10.612017 5 C px 150 9.253443 6 C px 96 8.760395 4 C px Vector 81 Occ=0.000000D+00 E= 2.895170D-01 MO Center= -1.3D-01, 1.3D-01, -4.1D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.102429 10 N s 311 -5.769670 12 O s 95 4.638160 4 C s 341 4.597865 13 C pz 260 4.503124 10 N pz 97 -4.257475 4 C py 149 -3.976012 6 C s 412 -3.859029 18 H s 124 3.689947 5 C py 14 2.947038 1 O s Vector 82 Occ=0.000000D+00 E= 2.951441D-01 MO Center= 8.1D-01, -4.5D-02, 8.0D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 37.516217 4 C s 149 -20.788859 6 C s 230 -16.457166 9 C s 340 15.085396 13 C py 176 -11.992695 7 C s 123 9.754333 5 C px 151 9.381501 6 C py 233 8.233920 9 C pz 231 7.799860 9 C px 122 7.136970 5 C s Vector 83 Occ=0.000000D+00 E= 3.053284D-01 MO Center= -1.2D-01, -9.2D-01, -1.3D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 70.315658 4 C s 149 -38.860106 6 C s 230 -31.994837 9 C s 176 -24.344980 7 C s 123 24.002035 5 C px 231 22.139224 9 C px 340 17.504508 13 C py 151 17.172559 6 C py 232 16.364722 9 C py 338 13.403001 13 C s Vector 84 Occ=0.000000D+00 E= 3.094966D-01 MO Center= 5.5D-01, -2.7D-01, -1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 40.528878 9 C s 95 -23.194761 4 C s 340 -22.728344 13 C py 231 -16.298935 9 C px 149 -16.205872 6 C s 97 -15.305699 4 C py 233 -14.908192 9 C pz 232 -13.738589 9 C py 338 -13.544690 13 C s 122 10.829841 5 C s Vector 85 Occ=0.000000D+00 E= 3.128115D-01 MO Center= 5.5D-01, 2.3D-01, 1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 29.282564 4 C s 149 -24.644434 6 C s 231 15.253528 9 C px 257 12.647719 10 N s 150 10.509512 6 C px 176 -10.260208 7 C s 151 9.830039 6 C py 123 9.762618 5 C px 122 7.811647 5 C s 177 -6.069993 7 C px Vector 86 Occ=0.000000D+00 E= 3.160121D-01 MO Center= 6.2D-02, -9.0D-01, -1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 29.045446 6 C s 230 -25.791358 9 C s 97 20.965329 4 C py 124 -18.259098 5 C py 123 -12.858894 5 C px 122 -11.871897 5 C s 41 11.593080 2 N s 338 10.897203 13 C s 151 -10.178542 6 C py 232 8.801459 9 C py Vector 87 Occ=0.000000D+00 E= 3.224891D-01 MO Center= 4.1D-01, -4.6D-01, 2.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 12.177932 2 N s 149 -7.428152 6 C s 96 6.723152 4 C px 97 6.176586 4 C py 95 5.443226 4 C s 257 -4.795462 10 N s 176 -4.169545 7 C s 233 3.767402 9 C pz 68 -3.700217 3 O s 178 3.492662 7 C py Vector 88 Occ=0.000000D+00 E= 3.326767D-01 MO Center= -4.1D-01, -3.7D-01, -1.4D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.745012 10 N s 231 5.378649 9 C px 41 4.602880 2 N s 149 -4.527894 6 C s 230 -4.045331 9 C s 97 2.876842 4 C py 176 -2.597094 7 C s 232 -2.247571 9 C py 95 2.122705 4 C s 42 1.809440 2 N px Vector 89 Occ=0.000000D+00 E= 3.492136D-01 MO Center= -2.7D-01, 4.2D-01, 4.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.123542 6 C s 95 -6.584493 4 C s 124 -4.042891 5 C py 340 -3.751128 13 C py 176 3.014747 7 C s 122 -2.931208 5 C s 260 -2.763013 10 N pz 233 2.719258 9 C pz 178 -2.634763 7 C py 392 -2.640985 16 H s Vector 90 Occ=0.000000D+00 E= 3.516056D-01 MO Center= -1.7D-01, 6.0D-01, -1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 13.438935 10 N s 232 -12.539468 9 C py 97 -11.699274 4 C py 230 11.403956 9 C s 149 -10.787724 6 C s 41 -10.498140 2 N s 338 -5.502060 13 C s 150 5.319070 6 C px 14 5.170675 1 O s 233 -4.771903 9 C pz Vector 91 Occ=0.000000D+00 E= 3.551917D-01 MO Center= 6.6D-01, -6.7D-01, -2.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 26.054952 4 C s 149 -23.332409 6 C s 122 11.478118 5 C s 151 10.893150 6 C py 123 10.832710 5 C px 176 -10.400375 7 C s 41 10.327543 2 N s 96 9.629360 4 C px 150 9.627925 6 C px 97 5.126150 4 C py Vector 92 Occ=0.000000D+00 E= 3.587802D-01 MO Center= -2.6D-01, -1.3D-02, -3.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 18.342579 13 C py 95 18.107774 4 C s 230 -17.204930 9 C s 338 10.438979 13 C s 41 -9.754449 2 N s 257 -8.748956 10 N s 231 8.264871 9 C px 96 -7.991460 4 C px 149 7.717373 6 C s 233 6.316851 9 C pz Vector 93 Occ=0.000000D+00 E= 3.626620D-01 MO Center= -3.9D-01, -4.2D-01, -1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 21.006735 9 C s 149 -10.965319 6 C s 231 -10.710837 9 C px 232 -8.868610 9 C py 97 -8.746773 4 C py 340 -8.097947 13 C py 95 -7.357171 4 C s 124 7.048796 5 C py 257 -6.939694 10 N s 123 6.682488 5 C px Vector 94 Occ=0.000000D+00 E= 3.695957D-01 MO Center= 6.6D-01, -3.1D-01, -3.9D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 51.936274 6 C s 230 -41.523085 9 C s 122 -23.872850 5 C s 123 -23.818695 5 C px 151 -23.722984 6 C py 340 22.951641 13 C py 96 -22.464963 4 C px 124 -17.706955 5 C py 338 15.880331 13 C s 125 -12.529054 5 C pz Vector 95 Occ=0.000000D+00 E= 3.748708D-01 MO Center= 7.9D-02, -5.4D-02, -3.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 16.275252 9 C s 231 -13.668681 9 C px 95 -9.726812 4 C s 340 -8.199501 13 C py 341 -7.366122 13 C pz 41 -5.969728 2 N s 177 5.205750 7 C px 178 5.121631 7 C py 232 -4.877157 9 C py 122 4.836953 5 C s Vector 96 Occ=0.000000D+00 E= 3.779238D-01 MO Center= 1.2D-02, 4.6D-01, -2.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 -12.291467 9 C s 149 11.355383 6 C s 340 9.881959 13 C py 151 -7.402786 6 C py 150 -7.071821 6 C px 177 7.072055 7 C px 96 -6.884010 4 C px 122 -6.301475 5 C s 257 6.300002 10 N s 41 5.395918 2 N s Vector 97 Occ=0.000000D+00 E= 3.869288D-01 MO Center= 6.4D-01, 1.1D+00, 2.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 19.552797 6 C s 230 -17.094052 9 C s 124 -10.140615 5 C py 151 -10.008239 6 C py 97 9.803279 4 C py 123 -9.834843 5 C px 122 -7.865445 5 C s 231 7.558652 9 C px 232 7.524810 9 C py 233 6.607179 9 C pz Vector 98 Occ=0.000000D+00 E= 3.932276D-01 MO Center= 6.2D-01, 3.1D-01, 3.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.022215 4 C s 149 -16.373776 6 C s 124 8.941948 5 C py 150 8.850135 6 C px 122 8.469006 5 C s 151 8.066340 6 C py 176 -7.330583 7 C s 257 -7.258192 10 N s 123 5.346834 5 C px 340 4.555201 13 C py Vector 99 Occ=0.000000D+00 E= 3.994849D-01 MO Center= 8.6D-01, 3.9D-01, 3.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 26.848426 4 C s 149 -24.179632 6 C s 122 12.248752 5 C s 151 11.804731 6 C py 123 11.293105 5 C px 124 10.912710 5 C py 176 -9.695099 7 C s 257 -7.013628 10 N s 125 6.458174 5 C pz 150 5.643950 6 C px Vector 100 Occ=0.000000D+00 E= 4.083299D-01 MO Center= -1.7D-01, 1.9D-01, -1.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 5.634968 13 C px 230 -4.906547 9 C s 231 4.521689 9 C px 233 4.091933 9 C pz 260 -3.796823 10 N pz 412 3.800102 18 H s 149 3.300263 6 C s 257 3.098048 10 N s 150 2.984415 6 C px 122 -2.754988 5 C s Vector 101 Occ=0.000000D+00 E= 4.146476D-01 MO Center= 4.5D-01, -2.7D-01, 6.7D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.905382 4 C s 230 -14.581862 9 C s 340 11.410778 13 C py 96 -10.806617 4 C px 150 -10.250854 6 C px 124 -9.643924 5 C py 257 -8.962458 10 N s 338 8.642740 13 C s 232 8.393249 9 C py 233 7.795309 9 C pz Vector 102 Occ=0.000000D+00 E= 4.164525D-01 MO Center= 6.8D-01, 1.8D-01, 5.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -11.634371 6 C s 95 11.054149 4 C s 151 10.482580 6 C py 232 9.577744 9 C py 123 9.490694 5 C px 178 -8.836483 7 C py 150 -8.681901 6 C px 392 7.748787 16 H s 176 -5.659059 7 C s 340 -5.158313 13 C py Vector 103 Occ=0.000000D+00 E= 4.228846D-01 MO Center= -4.8D-01, -5.6D-01, -6.1D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 26.631576 4 C s 149 -16.971608 6 C s 41 -10.778195 2 N s 124 8.366032 5 C py 231 8.291360 9 C px 123 8.146425 5 C px 176 -8.177395 7 C s 150 6.814128 6 C px 122 6.339788 5 C s 42 6.088220 2 N px Vector 104 Occ=0.000000D+00 E= 4.265455D-01 MO Center= -1.3D-01, -1.8D-01, 5.6D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 32.296925 9 C s 149 -26.279305 6 C s 96 18.117905 4 C px 124 15.877611 5 C py 338 -15.570618 13 C s 340 -15.395863 13 C py 97 -14.483702 4 C py 122 13.415907 5 C s 150 12.339669 6 C px 151 10.979789 6 C py Vector 105 Occ=0.000000D+00 E= 4.371409D-01 MO Center= 8.5D-02, 1.5D-01, 1.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 28.872155 6 C s 123 -19.530308 5 C px 95 -15.759446 4 C s 151 -15.600784 6 C py 230 -12.578137 9 C s 340 11.832340 13 C py 122 -11.053200 5 C s 176 9.559328 7 C s 341 8.865956 13 C pz 124 -8.486348 5 C py Vector 106 Occ=0.000000D+00 E= 4.401424D-01 MO Center= 3.0D-01, 1.5D-02, 3.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 26.243026 4 C s 230 -16.451574 9 C s 149 -14.538181 6 C s 340 10.141783 13 C py 123 9.305140 5 C px 176 -8.123812 7 C s 257 7.966622 10 N s 150 -7.852665 6 C px 231 7.478291 9 C px 151 6.477309 6 C py Vector 107 Occ=0.000000D+00 E= 4.435941D-01 MO Center= -4.7D-02, -6.7D-01, -2.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.602754 4 C s 230 -7.601843 9 C s 232 6.311860 9 C py 98 -5.669649 4 C pz 44 5.409422 2 N pz 231 5.371195 9 C px 96 -4.192871 4 C px 97 4.056918 4 C py 178 -3.825395 7 C py 338 3.817908 13 C s Vector 108 Occ=0.000000D+00 E= 4.476387D-01 MO Center= 2.4D-01, -2.2D-01, 2.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 24.222832 4 C s 230 -12.822872 9 C s 231 12.415685 9 C px 338 10.361329 13 C s 41 -8.069264 2 N s 257 7.656030 10 N s 124 -6.997641 5 C py 340 6.941235 13 C py 341 6.406376 13 C pz 97 6.114950 4 C py Vector 109 Occ=0.000000D+00 E= 4.530011D-01 MO Center= -2.1D-01, 6.4D-01, 1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 -8.523681 9 C s 149 7.984544 6 C s 257 7.568028 10 N s 231 7.443659 9 C px 124 -6.560811 5 C py 97 6.183371 4 C py 203 -5.456420 8 O s 341 4.111727 13 C pz 123 -3.747430 5 C px 338 3.718277 13 C s Vector 110 Occ=0.000000D+00 E= 4.591883D-01 MO Center= -1.9D-01, 2.3D-01, -1.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 9.623643 9 C pz 149 7.698156 6 C s 179 -7.394703 7 C pz 95 -6.338027 4 C s 260 -5.857253 10 N pz 41 5.353534 2 N s 257 -4.259377 10 N s 124 -3.988125 5 C py 122 -3.873953 5 C s 96 -3.744019 4 C px Vector 111 Occ=0.000000D+00 E= 4.669648D-01 MO Center= -2.3D-01, 3.8D-01, 2.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 42.990130 4 C s 230 -30.150659 9 C s 340 21.866068 13 C py 231 16.292053 9 C px 149 -13.298530 6 C s 176 -12.676879 7 C s 338 10.238697 13 C s 233 9.921845 9 C pz 41 -8.048420 2 N s 124 7.560643 5 C py Vector 112 Occ=0.000000D+00 E= 4.703526D-01 MO Center= -6.0D-01, 2.3D-01, 1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 38.965858 4 C s 230 -32.129357 9 C s 231 18.189189 9 C px 340 16.226897 13 C py 176 -15.595539 7 C s 149 -13.976372 6 C s 232 12.368322 9 C py 257 11.340399 10 N s 233 9.428827 9 C pz 97 8.094581 4 C py Vector 113 Occ=0.000000D+00 E= 4.744687D-01 MO Center= -9.1D-01, -1.2D-01, -7.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 18.419592 4 C s 149 -13.866287 6 C s 123 11.480867 5 C px 340 8.893070 13 C py 339 8.199707 13 C px 96 -6.820973 4 C px 341 6.577194 13 C pz 68 6.255635 3 O s 41 -6.095700 2 N s 42 5.908679 2 N px Vector 114 Occ=0.000000D+00 E= 4.805542D-01 MO Center= 1.5D-01, 4.9D-01, 7.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 40.576810 9 C s 149 -23.342092 6 C s 340 -18.082563 13 C py 95 -17.802960 4 C s 232 -17.352769 9 C py 96 16.394245 4 C px 124 16.341829 5 C py 338 -15.904101 13 C s 231 -14.979124 9 C px 97 -13.903881 4 C py Vector 115 Occ=0.000000D+00 E= 4.857499D-01 MO Center= 2.3D-01, 2.1D-01, 2.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 -17.193921 9 C s 95 15.775504 4 C s 231 11.194519 9 C px 340 10.411276 13 C py 257 10.349582 10 N s 203 -9.049693 8 O s 150 -4.989837 6 C px 338 4.997983 13 C s 96 -4.951375 4 C px 41 4.343916 2 N s Vector 116 Occ=0.000000D+00 E= 4.934065D-01 MO Center= -3.0D-01, -4.3D-01, -2.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 19.696798 4 C s 231 14.599555 9 C px 149 -13.051311 6 C s 340 12.926433 13 C py 257 10.480814 10 N s 230 -10.425456 9 C s 43 9.159557 2 N py 97 -8.206784 4 C py 176 -6.690501 7 C s 123 5.659387 5 C px Vector 117 Occ=0.000000D+00 E= 4.985347D-01 MO Center= -4.7D-01, 3.0D-01, 1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 258 10.231601 10 N px 340 -9.424614 13 C py 95 -8.914614 4 C s 233 -8.654457 9 C pz 257 8.489770 10 N s 284 7.590351 11 O s 311 -7.015741 12 O s 231 -6.650705 9 C px 260 6.381668 10 N pz 177 6.047562 7 C px Vector 118 Occ=0.000000D+00 E= 5.012761D-01 MO Center= -3.8D-02, -5.0D-01, -1.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -51.320815 6 C s 95 50.378305 4 C s 123 24.192515 5 C px 176 -21.637617 7 C s 122 20.819629 5 C s 151 20.337694 6 C py 124 18.564049 5 C py 231 13.348332 9 C px 150 12.549718 6 C px 125 12.155731 5 C pz Vector 119 Occ=0.000000D+00 E= 5.098002D-01 MO Center= 6.1D-01, 4.0D-01, 1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 17.356875 9 C s 95 -13.128510 4 C s 231 -11.608457 9 C px 340 -8.533319 13 C py 124 8.173433 5 C py 178 8.010268 7 C py 232 -7.648757 9 C py 341 -6.478060 13 C pz 97 -5.366931 4 C py 203 -5.355137 8 O s Vector 120 Occ=0.000000D+00 E= 5.172093D-01 MO Center= -3.8D-01, 2.9D-01, -5.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 55.186692 9 C s 95 -49.603728 4 C s 340 -37.017843 13 C py 231 -26.146585 9 C px 233 -20.036603 9 C pz 338 -19.782525 13 C s 232 -13.502139 9 C py 97 -13.422716 4 C py 96 12.674204 4 C px 176 10.257638 7 C s Vector 121 Occ=0.000000D+00 E= 5.192829D-01 MO Center= -2.4D-01, 8.2D-01, 1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.117420 4 C s 230 -7.911060 9 C s 258 -7.477810 10 N px 231 6.910002 9 C px 96 -6.682931 4 C px 41 -6.240656 2 N s 340 5.530816 13 C py 338 4.938841 13 C s 42 4.795312 2 N px 259 4.684377 10 N py Vector 122 Occ=0.000000D+00 E= 5.357197D-01 MO Center= -3.0D-01, 2.1D-01, -1.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 47.525919 4 C s 230 -31.770341 9 C s 340 17.883329 13 C py 231 17.239472 9 C px 232 16.081033 9 C py 149 -14.402134 6 C s 176 -13.679532 7 C s 233 12.623427 9 C pz 41 -11.841737 2 N s 338 11.789274 13 C s Vector 123 Occ=0.000000D+00 E= 5.374751D-01 MO Center= -7.8D-01, -6.7D-01, -3.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.003471 4 C s 149 -19.320932 6 C s 257 18.594356 10 N s 41 18.282952 2 N s 176 -10.730115 7 C s 284 -9.272974 11 O s 97 9.013409 4 C py 230 -8.850211 9 C s 96 8.245083 4 C px 231 8.209917 9 C px Vector 124 Occ=0.000000D+00 E= 5.409548D-01 MO Center= -4.0D-01, -8.1D-01, -1.0D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 21.769363 9 C s 149 -14.591183 6 C s 96 11.548320 4 C px 97 -10.111595 4 C py 338 -9.585256 13 C s 41 8.585597 2 N s 124 8.565173 5 C py 232 -8.550919 9 C py 95 -7.976574 4 C s 122 7.850453 5 C s Vector 125 Occ=0.000000D+00 E= 5.520916D-01 MO Center= -7.3D-01, 7.9D-01, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 14.564013 6 C s 233 6.930036 9 C pz 340 6.655281 13 C py 230 -6.314236 9 C s 124 -6.209013 5 C py 341 -5.786257 13 C pz 231 -5.661106 9 C px 96 -5.628154 4 C px 150 -5.526005 6 C px 41 5.381118 2 N s Vector 126 Occ=0.000000D+00 E= 5.632937D-01 MO Center= -6.6D-01, 1.5D-01, -9.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 30.905903 10 N s 41 -24.850374 2 N s 149 -17.008004 6 C s 95 16.896727 4 C s 231 14.204133 9 C px 97 -12.712046 4 C py 311 -11.083219 12 O s 14 10.124266 1 O s 284 -9.091663 11 O s 365 8.475630 14 O s Vector 127 Occ=0.000000D+00 E= 5.747784D-01 MO Center= -6.5D-01, -3.3D-01, -1.0D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 13.996977 14 O s 14 -10.083289 1 O s 41 8.009484 2 N s 341 7.659648 13 C pz 231 7.501497 9 C px 421 -7.045282 19 H s 230 -6.472680 9 C s 42 4.680639 2 N px 367 3.484023 14 O py 122 -3.414580 5 C s Vector 128 Occ=0.000000D+00 E= 5.942814D-01 MO Center= 1.1D-01, 4.0D-02, 5.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -23.697583 6 C s 95 21.617595 4 C s 41 -12.592137 2 N s 123 10.926243 5 C px 151 10.063898 6 C py 176 -9.968415 7 C s 257 8.877919 10 N s 68 8.690911 3 O s 124 8.318761 5 C py 311 -8.328004 12 O s Vector 129 Occ=0.000000D+00 E= 6.102879D-01 MO Center= 4.0D-02, 6.5D-01, 1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 13.231494 12 O s 260 -10.851059 10 N pz 284 -10.654949 11 O s 68 6.618374 3 O s 149 6.348289 6 C s 258 -6.242790 10 N px 42 5.570086 2 N px 95 -5.341645 4 C s 176 5.132540 7 C s 41 -4.803980 2 N s Vector 130 Occ=0.000000D+00 E= 6.231036D-01 MO Center= 7.5D-01, -2.8D-01, 6.9D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.524032 6 C s 257 -6.357699 10 N s 14 5.457960 1 O s 150 -5.368088 6 C px 68 -4.967110 3 O s 311 4.861529 12 O s 42 -4.577070 2 N px 95 -4.355751 4 C s 124 -3.932280 5 C py 176 3.472360 7 C s Vector 131 Occ=0.000000D+00 E= 6.472558D-01 MO Center= 3.8D-01, -7.9D-01, 2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 20.785223 6 C s 68 -13.677462 3 O s 123 -11.098401 5 C px 42 -10.215845 2 N px 230 -10.164551 9 C s 14 9.638027 1 O s 95 -9.290960 4 C s 124 -8.546808 5 C py 151 -8.141989 6 C py 43 7.099775 2 N py Vector 132 Occ=0.000000D+00 E= 6.503179D-01 MO Center= -2.0D-02, 1.1D-01, 3.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 -10.856029 11 O s 68 10.216438 3 O s 149 10.002148 6 C s 14 -9.080568 1 O s 42 8.768670 2 N px 257 8.056327 10 N s 96 -7.684584 4 C px 150 -7.323460 6 C px 260 -6.985111 10 N pz 95 -6.916939 4 C s Vector 133 Occ=0.000000D+00 E= 6.563678D-01 MO Center= 1.8D+00, -3.0D-02, 4.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 21.182008 6 C s 230 -21.223778 9 C s 123 -10.996922 5 C px 340 10.963603 13 C py 122 -10.744823 5 C s 151 -10.442445 6 C py 231 9.621241 9 C px 96 -8.718749 4 C px 338 8.448654 13 C s 232 8.257875 9 C py Vector 134 Occ=0.000000D+00 E= 6.605941D-01 MO Center= 2.3D-02, -5.8D-03, 1.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 13.289723 11 O s 149 10.670140 6 C s 14 -10.616484 1 O s 95 -10.375336 4 C s 311 -9.353570 12 O s 260 8.544111 10 N pz 124 -8.153313 5 C py 42 7.299410 2 N px 340 -6.269819 13 C py 41 5.625976 2 N s Vector 135 Occ=0.000000D+00 E= 6.674329D-01 MO Center= 1.1D+00, -5.1D-01, 4.4D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 13.507807 6 C s 68 8.901751 3 O s 96 -7.657573 4 C px 122 -7.069301 5 C s 150 -6.598196 6 C px 95 -6.478856 4 C s 257 -6.474173 10 N s 151 -6.364062 6 C py 42 5.894868 2 N px 176 5.610224 7 C s Vector 136 Occ=0.000000D+00 E= 6.874878D-01 MO Center= 8.4D-01, -3.8D-01, -1.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 12.347352 9 C s 149 -10.494894 6 C s 97 -8.833671 4 C py 124 6.996417 5 C py 14 6.534921 1 O s 151 6.395406 6 C py 284 6.189372 11 O s 41 -6.127283 2 N s 338 -5.681955 13 C s 122 5.561903 5 C s Vector 137 Occ=0.000000D+00 E= 6.914083D-01 MO Center= 9.8D-01, 2.0D-01, 1.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 27.762126 4 C s 149 -27.895647 6 C s 123 13.137322 5 C px 151 12.764010 6 C py 176 -11.592078 7 C s 122 11.499973 5 C s 150 8.654597 6 C px 96 7.983793 4 C px 125 6.131700 5 C pz 124 6.059305 5 C py Vector 138 Occ=0.000000D+00 E= 6.999519D-01 MO Center= 8.3D-01, -5.1D-01, 1.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 26.937960 6 C s 230 -20.138417 9 C s 123 -13.805384 5 C px 340 12.875520 13 C py 124 -11.958254 5 C py 68 -11.030743 3 O s 151 -10.939370 6 C py 122 -10.156302 5 C s 14 9.274584 1 O s 257 -9.138099 10 N s Vector 139 Occ=0.000000D+00 E= 7.107711D-01 MO Center= 1.5D+00, -6.6D-01, 2.7D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 11.684338 4 C s 232 6.277218 9 C py 149 -5.830648 6 C s 230 -5.552834 9 C s 176 -4.998942 7 C s 233 4.745280 9 C pz 284 4.212477 11 O s 123 3.663805 5 C px 340 3.353555 13 C py 152 3.067676 6 C pz Vector 140 Occ=0.000000D+00 E= 7.263200D-01 MO Center= 6.6D-02, -2.5D-01, 4.7D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 10.721009 2 N s 14 -7.328968 1 O s 97 6.488346 4 C py 233 3.996403 9 C pz 340 -3.876521 13 C py 124 -3.708832 5 C py 260 -3.692663 10 N pz 284 -3.683409 11 O s 43 -3.599243 2 N py 232 3.501263 9 C py Vector 141 Occ=0.000000D+00 E= 7.458644D-01 MO Center= -2.6D-01, 1.2D-01, -3.6D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 24.939579 4 C s 230 -20.457717 9 C s 340 17.305994 13 C py 338 10.912709 13 C s 96 -6.446307 4 C px 231 6.309447 9 C px 232 5.708406 9 C py 97 5.530236 4 C py 257 -5.501719 10 N s 172 5.324189 7 C s Vector 142 Occ=0.000000D+00 E= 7.550304D-01 MO Center= -1.5D-02, -1.6D-01, -3.8D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 17.562482 4 C s 230 -13.523599 9 C s 340 8.615623 13 C py 338 7.293046 13 C s 231 6.286972 9 C px 257 5.660994 10 N s 91 -5.191707 4 C s 96 -5.197002 4 C px 41 -4.372005 2 N s 176 -4.291957 7 C s Vector 143 Occ=0.000000D+00 E= 7.614268D-01 MO Center= 3.1D-01, 2.7D-01, 3.2D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.007559 4 C s 149 -6.122322 6 C s 311 -5.869759 12 O s 97 -5.653019 4 C py 340 5.458245 13 C py 124 4.383626 5 C py 43 3.782811 2 N py 411 3.559090 18 H s 14 3.286900 1 O s 257 3.127489 10 N s Vector 144 Occ=0.000000D+00 E= 7.706269D-01 MO Center= 5.2D-01, 4.0D-01, -6.9D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.602166 6 C s 230 -7.680192 9 C s 257 -4.723428 10 N s 340 4.408524 13 C py 232 4.294779 9 C py 123 -4.260046 5 C px 233 3.668693 9 C pz 172 -3.474294 7 C s 227 3.457591 9 C px 284 3.446253 11 O s Vector 145 Occ=0.000000D+00 E= 7.792408D-01 MO Center= 4.0D-01, -4.0D-02, 1.1D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 16.631235 9 C s 149 -11.361256 6 C s 338 -8.640249 13 C s 96 8.523611 4 C px 97 -8.182481 4 C py 150 7.738146 6 C px 124 7.310269 5 C py 232 -6.727789 9 C py 340 -6.674679 13 C py 95 -5.819043 4 C s Vector 146 Occ=0.000000D+00 E= 7.818601D-01 MO Center= -2.0D-01, 1.4D-01, 3.7D-03, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.813493 4 C s 257 6.308647 10 N s 231 5.689261 9 C px 339 -5.265690 13 C px 230 -4.753733 9 C s 227 -4.619975 9 C px 365 -4.533061 14 O s 97 4.365551 4 C py 341 3.895470 13 C pz 150 3.856261 6 C px Vector 147 Occ=0.000000D+00 E= 7.921232D-01 MO Center= 2.7D-01, -8.9D-01, -2.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.749815 4 C s 230 -7.973155 9 C s 232 5.160095 9 C py 231 4.629404 9 C px 176 -4.476005 7 C s 149 -4.143735 6 C s 340 4.098321 13 C py 178 -3.483778 7 C py 311 -3.177341 12 O s 257 2.860301 10 N s Vector 148 Occ=0.000000D+00 E= 8.028957D-01 MO Center= 2.8D-01, -2.9D-01, -5.5D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.514131 4 C py 257 7.183800 10 N s 41 6.734268 2 N s 149 5.896615 6 C s 124 -4.953183 5 C py 95 -4.381726 4 C s 14 -3.601542 1 O s 230 -3.561063 9 C s 123 -3.261426 5 C px 122 -3.059347 5 C s Vector 149 Occ=0.000000D+00 E= 8.097166D-01 MO Center= 5.5D-01, -3.8D-01, 5.2D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -6.182677 10 N s 123 5.909897 5 C px 230 5.286570 9 C s 340 -5.298876 13 C py 149 -5.021065 6 C s 411 4.768157 18 H s 231 -4.720112 9 C px 150 -4.003799 6 C px 151 3.875911 6 C py 42 3.694662 2 N px Vector 150 Occ=0.000000D+00 E= 8.195837D-01 MO Center= 1.2D+00, -1.1D+00, 1.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 18.162945 9 C s 124 13.983052 5 C py 97 -11.473846 4 C py 149 -10.155133 6 C s 340 -8.633399 13 C py 338 -8.162595 13 C s 96 7.450921 4 C px 95 -7.300148 4 C s 150 7.090856 6 C px 41 -6.759676 2 N s Vector 151 Occ=0.000000D+00 E= 8.313355D-01 MO Center= 5.7D-01, -1.4D-01, 9.0D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 7.707222 6 C px 257 -7.370060 10 N s 230 -6.930260 9 C s 95 6.718618 4 C s 340 6.498504 13 C py 233 5.452392 9 C pz 231 5.080536 9 C px 172 5.017547 7 C s 335 4.659459 13 C px 339 4.637575 13 C px Vector 152 Occ=0.000000D+00 E= 8.418467D-01 MO Center= 4.5D-01, 7.0D-01, 2.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.673110 4 C s 230 -7.474987 9 C s 232 5.746009 9 C py 228 4.590933 9 C py 231 4.348845 9 C px 176 -3.307989 7 C s 365 3.322747 14 O s 340 3.231880 13 C py 123 3.075101 5 C px 149 -3.075295 6 C s Vector 153 Occ=0.000000D+00 E= 8.531619D-01 MO Center= 6.4D-01, 3.4D-01, 8.8D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.505220 4 C s 149 -12.533128 6 C s 124 7.056073 5 C py 176 -7.077412 7 C s 118 5.638972 5 C s 123 5.278619 5 C px 92 -4.341712 4 C px 122 4.286260 5 C s 260 4.053061 10 N pz 232 3.924504 9 C py Vector 154 Occ=0.000000D+00 E= 8.618859D-01 MO Center= 1.1D+00, 3.6D-02, 3.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.289778 4 C s 230 -9.855259 9 C s 145 7.937810 6 C s 231 7.045481 9 C px 97 6.237778 4 C py 174 6.145984 7 C py 340 6.165666 13 C py 338 5.855118 13 C s 118 5.359024 5 C s 147 4.787694 6 C py Vector 155 Occ=0.000000D+00 E= 8.847908D-01 MO Center= 8.1D-01, 6.8D-01, 3.5D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.253146 10 N s 149 -5.167372 6 C s 95 4.461455 4 C s 365 -4.134510 14 O s 226 -3.436264 9 C s 92 -3.190316 4 C px 119 -3.160901 5 C px 150 3.097708 6 C px 96 2.606948 4 C px 229 -2.498686 9 C pz Vector 156 Occ=0.000000D+00 E= 8.962702D-01 MO Center= 1.8D+00, -4.9D-01, 4.5D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 21.598231 6 C s 230 -18.781072 9 C s 96 -10.952225 4 C px 122 -10.973869 5 C s 150 -10.139662 6 C px 151 -8.195907 6 C py 232 8.162023 9 C py 340 8.121964 13 C py 123 -7.718006 5 C px 124 -7.272767 5 C py Vector 157 Occ=0.000000D+00 E= 9.072352D-01 MO Center= 7.3D-01, -8.5D-01, -1.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.010661 6 C s 124 -5.012264 5 C py 145 4.674073 6 C s 118 4.309323 5 C s 14 3.394920 1 O s 150 3.306760 6 C px 172 -3.181395 7 C s 147 3.075406 6 C py 173 -3.052427 7 C px 284 -2.991903 11 O s Vector 158 Occ=0.000000D+00 E= 9.213907D-01 MO Center= 1.5D+00, 7.1D-01, 4.8D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.538285 4 C s 149 -6.291609 6 C s 172 3.866777 7 C s 176 -3.619023 7 C s 226 -3.437114 9 C s 231 3.187379 9 C px 230 -2.983772 9 C s 151 2.921592 6 C py 335 2.817180 13 C px 118 -2.586102 5 C s Vector 159 Occ=0.000000D+00 E= 9.360894D-01 MO Center= 4.6D-01, -3.3D-01, -2.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.544357 4 C s 41 -7.190379 2 N s 95 6.907314 4 C s 230 -6.290010 9 C s 150 -4.326459 6 C px 145 -4.138181 6 C s 338 4.025566 13 C s 93 -3.876180 4 C py 118 -3.745198 5 C s 37 -3.673966 2 N s Vector 160 Occ=0.000000D+00 E= 9.510482D-01 MO Center= 2.9D-01, -3.8D-01, -2.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 21.362631 4 C s 230 -16.093879 9 C s 231 10.798760 9 C px 340 8.461039 13 C py 118 7.927164 5 C s 41 -7.859617 2 N s 232 6.946780 9 C py 233 6.493442 9 C pz 92 -6.294572 4 C px 338 5.896601 13 C s Vector 161 Occ=0.000000D+00 E= 9.577689D-01 MO Center= 6.6D-01, -1.0D+00, -1.9D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 10.916361 2 N s 91 -8.740508 4 C s 95 -6.789905 4 C s 93 5.510639 4 C py 119 -3.281908 5 C px 382 2.796428 15 H s 338 -2.738109 13 C s 97 2.722538 4 C py 147 -2.662430 6 C py 37 2.586414 2 N s Vector 162 Occ=0.000000D+00 E= 9.697949D-01 MO Center= 4.3D-01, 2.0D-01, 2.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 8.441487 5 C s 145 -6.575941 6 C s 231 -6.146176 9 C px 95 -5.240219 4 C s 92 -5.063337 4 C px 230 4.816665 9 C s 257 -4.029592 10 N s 226 -3.603087 9 C s 172 3.387884 7 C s 174 -2.983073 7 C py Vector 163 Occ=0.000000D+00 E= 9.800798D-01 MO Center= 1.2D+00, 4.6D-01, 1.3D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.420693 7 C s 145 -5.818037 6 C s 41 -5.730332 2 N s 173 5.710803 7 C px 95 5.432406 4 C s 147 -4.433411 6 C py 203 -4.443785 8 O s 227 2.937214 9 C px 230 -2.570031 9 C s 340 2.541841 13 C py Vector 164 Occ=0.000000D+00 E= 9.892495D-01 MO Center= 6.7D-01, -3.0D-01, 1.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 11.667975 9 C s 226 8.946514 9 C s 340 -8.120965 13 C py 149 -7.489319 6 C s 93 7.404156 4 C py 95 -6.221681 4 C s 203 -5.992142 8 O s 173 5.936059 7 C px 118 -5.799774 5 C s 334 -5.784631 13 C s Vector 165 Occ=0.000000D+00 E= 1.002860D+00 MO Center= -8.1D-02, -3.5D-01, -2.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.566529 4 C s 145 -6.078270 6 C s 174 -4.985902 7 C py 228 4.198002 9 C py 232 4.108129 9 C py 334 3.889907 13 C s 229 3.756714 9 C pz 365 3.604896 14 O s 173 3.272367 7 C px 149 -3.034619 6 C s Vector 166 Occ=0.000000D+00 E= 1.006101D+00 MO Center= 2.9D-02, -6.9D-01, -2.8D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.312208 4 C s 230 -8.328955 9 C s 231 5.693800 9 C px 340 4.079732 13 C py 150 3.560718 6 C px 232 3.240853 9 C py 334 3.251810 13 C s 97 2.871332 4 C py 92 2.844058 4 C px 233 2.674053 9 C pz Vector 167 Occ=0.000000D+00 E= 1.026817D+00 MO Center= 1.3D-01, 4.2D-01, 1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 9.752699 10 N s 203 -6.436023 8 O s 334 -5.411688 13 C s 173 5.212297 7 C px 284 -4.929357 11 O s 177 4.709045 7 C px 95 4.636542 4 C s 149 -4.525932 6 C s 92 -4.468377 4 C px 174 3.754876 7 C py Vector 168 Occ=0.000000D+00 E= 1.035059D+00 MO Center= 3.3D-01, 3.1D-02, 2.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.907392 6 C s 230 -9.367124 9 C s 118 8.070973 5 C s 174 -7.899327 7 C py 145 -6.852034 6 C s 92 -6.763675 4 C px 91 -6.524829 4 C s 119 -5.448321 5 C px 96 -5.349063 4 C px 147 -5.224054 6 C py Vector 169 Occ=0.000000D+00 E= 1.045039D+00 MO Center= -4.3D-02, 6.6D-01, 9.1D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.251386 4 C s 91 6.903090 4 C s 230 -6.668115 9 C s 257 5.103845 10 N s 41 -4.961569 2 N s 97 4.232620 4 C py 232 3.784568 9 C py 231 3.368741 9 C px 43 -3.330855 2 N py 284 -3.300282 11 O s Vector 170 Occ=0.000000D+00 E= 1.052382D+00 MO Center= -6.9D-01, -4.6D-01, -1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 18.742690 4 C s 230 -15.599837 9 C s 340 9.063054 13 C py 231 8.711237 9 C px 232 7.437431 9 C py 338 7.234462 13 C s 97 6.002331 4 C py 233 5.555935 9 C pz 96 -4.850031 4 C px 257 -4.622599 10 N s Vector 171 Occ=0.000000D+00 E= 1.063766D+00 MO Center= -3.7D-01, 8.4D-01, 8.3D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 22.400070 9 C s 95 -16.646957 4 C s 340 -12.261726 13 C py 231 -9.972396 9 C px 232 -7.425581 9 C py 338 -7.354441 13 C s 172 7.268891 7 C s 96 6.180164 4 C px 97 -5.621591 4 C py 233 -5.483096 9 C pz Vector 172 Occ=0.000000D+00 E= 1.085152D+00 MO Center= -1.1D-01, -7.3D-01, -1.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 9.467226 2 N s 95 -7.696872 4 C s 149 5.623847 6 C s 91 4.107842 4 C s 93 3.883937 4 C py 334 -3.645927 13 C s 122 -3.259141 5 C s 151 -3.106129 6 C py 172 -3.117981 7 C s 120 -2.971825 5 C py Vector 173 Occ=0.000000D+00 E= 1.110385D+00 MO Center= 2.3D-01, 1.8D-01, 2.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 11.569111 4 C s 230 -9.028475 9 C s 257 8.832143 10 N s 118 -8.574804 5 C s 91 7.112534 4 C s 231 6.983038 9 C px 172 -6.864661 7 C s 145 6.008655 6 C s 311 -4.253135 12 O s 176 -4.213396 7 C s Vector 174 Occ=0.000000D+00 E= 1.117290D+00 MO Center= 6.7D-01, -3.3D-01, 2.0D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 13.047273 9 C s 95 -9.034306 4 C s 145 -8.605704 6 C s 257 -7.509559 10 N s 334 7.161693 13 C s 174 -7.076263 7 C py 231 -6.609452 9 C px 91 -4.791281 4 C s 172 4.591087 7 C s 232 -4.558163 9 C py Vector 175 Occ=0.000000D+00 E= 1.129324D+00 MO Center= 6.9D-01, 2.1D-01, 1.9D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 6.970564 9 C s 257 -4.252531 10 N s 95 -3.804456 4 C s 226 3.709169 9 C s 97 -3.195506 4 C py 124 3.178993 5 C py 96 3.097287 4 C px 149 -2.984891 6 C s 232 -2.968518 9 C py 338 -2.806277 13 C s Vector 176 Occ=0.000000D+00 E= 1.139341D+00 MO Center= 3.3D-01, 1.4D-01, 1.7D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 15.220075 6 C s 230 13.828626 9 C s 118 -12.585697 5 C s 91 12.361629 4 C s 172 -12.339078 7 C s 226 10.752067 9 C s 334 -10.023187 13 C s 95 -8.774635 4 C s 146 -7.694458 6 C px 174 7.416516 7 C py Vector 177 Occ=0.000000D+00 E= 1.160505D+00 MO Center= 2.8D-01, -8.2D-02, -1.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 6.722720 9 C px 118 6.202750 5 C s 173 5.945273 7 C px 92 -5.184485 4 C px 336 5.145266 13 C py 172 -4.939881 7 C s 226 4.556936 9 C s 119 -4.296142 5 C px 41 -3.338332 2 N s 229 3.127648 9 C pz Vector 178 Occ=0.000000D+00 E= 1.177860D+00 MO Center= 5.3D-01, 4.6D-01, 3.5D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.993310 6 C s 230 -9.082642 9 C s 118 -6.797408 5 C s 257 6.307491 10 N s 174 5.310659 7 C py 227 -5.026755 9 C px 231 4.686188 9 C px 173 -4.574539 7 C px 149 4.216563 6 C s 340 3.839724 13 C py Vector 179 Occ=0.000000D+00 E= 1.183304D+00 MO Center= 2.9D-01, -1.0D+00, -3.5D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.861331 6 C s 95 -5.617969 4 C s 334 -4.667007 13 C s 123 -4.516015 5 C px 122 -4.173307 5 C s 230 -3.745365 9 C s 14 -3.577095 1 O s 151 -3.536104 6 C py 92 -3.208063 4 C px 39 -3.001483 2 N py Vector 180 Occ=0.000000D+00 E= 1.196937D+00 MO Center= -1.4D-01, -3.9D-01, -2.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 7.824008 4 C s 172 -7.851508 7 C s 118 -7.590884 5 C s 226 6.641823 9 C s 41 3.417127 2 N s 119 3.267567 5 C px 92 3.176919 4 C px 96 3.011448 4 C px 146 -3.007412 6 C px 145 2.970557 6 C s Vector 181 Occ=0.000000D+00 E= 1.202617D+00 MO Center= -1.3D-01, 1.5D-01, 4.7D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -8.532703 5 C s 91 8.425548 4 C s 95 -8.174824 4 C s 149 6.055906 6 C s 145 5.480195 6 C s 226 4.346090 9 C s 146 -4.283344 6 C px 123 -3.492611 5 C px 151 -3.361344 6 C py 334 -3.335327 13 C s Vector 182 Occ=0.000000D+00 E= 1.215585D+00 MO Center= 1.2D-01, 2.7D-02, 2.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 6.829536 9 C s 257 -5.541155 10 N s 231 -3.765750 9 C px 149 -3.737378 6 C s 97 -2.831223 4 C py 118 2.753371 5 C s 91 -2.664091 4 C s 123 2.620000 5 C px 334 2.564823 13 C s 122 2.456504 5 C s Vector 183 Occ=0.000000D+00 E= 1.228580D+00 MO Center= 2.4D-01, 3.6D-01, 2.7D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -7.167891 9 C s 145 6.601650 6 C s 173 -6.157088 7 C px 253 5.890031 10 N s 227 -4.464835 9 C px 91 4.220398 4 C s 230 3.964807 9 C s 174 3.810822 7 C py 68 -3.348233 3 O s 118 -3.356268 5 C s Vector 184 Occ=0.000000D+00 E= 1.238720D+00 MO Center= -3.7D-01, -1.0D-01, 8.3D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 12.142134 6 C s 95 -9.314538 4 C s 123 -7.004526 5 C px 118 -6.880033 5 C s 145 5.872113 6 C s 226 -5.504516 9 C s 151 -5.191783 6 C py 176 4.935728 7 C s 41 4.881159 2 N s 124 -4.843808 5 C py Vector 185 Occ=0.000000D+00 E= 1.242837D+00 MO Center= 2.3D-01, -4.9D-01, -1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.610691 4 C s 172 -12.848718 7 C s 149 -9.291902 6 C s 230 -8.321580 9 C s 145 7.549853 6 C s 340 6.795210 13 C py 227 6.694556 9 C px 231 6.657190 9 C px 176 -5.407088 7 C s 123 5.234253 5 C px Vector 186 Occ=0.000000D+00 E= 1.251514D+00 MO Center= 5.0D-01, -2.8D-01, 2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 -7.968422 7 C s 95 7.487307 4 C s 149 -5.886287 6 C s 226 5.347497 9 C s 123 3.701841 5 C px 334 -3.480092 13 C s 176 -3.107059 7 C s 151 2.844350 6 C py 118 2.744456 5 C s 230 -2.725972 9 C s Vector 187 Occ=0.000000D+00 E= 1.254559D+00 MO Center= -3.5D-01, -3.0D-01, 4.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.259779 4 C s 230 -13.136133 9 C s 340 10.536827 13 C py 118 -6.069170 5 C s 338 5.971582 13 C s 231 5.289715 9 C px 233 5.121515 9 C pz 91 4.867641 4 C s 172 4.780803 7 C s 41 -4.576594 2 N s Vector 188 Occ=0.000000D+00 E= 1.265761D+00 MO Center= -2.6D-01, -1.7D-02, 3.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 12.765417 6 C s 230 10.958246 9 C s 95 -10.475052 4 C s 118 -8.228616 5 C s 172 -8.159686 7 C s 340 -6.555291 13 C py 231 -5.779504 9 C px 174 5.670683 7 C py 146 -4.864006 6 C px 338 -4.553613 13 C s Vector 189 Occ=0.000000D+00 E= 1.267713D+00 MO Center= 2.2D-01, 3.4D-01, 1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.575996 4 C s 149 -6.441172 6 C s 230 -5.659644 9 C s 172 5.140211 7 C s 226 -4.866822 9 C s 231 4.753546 9 C px 257 4.335531 10 N s 37 -4.173270 2 N s 176 -4.159116 7 C s 124 3.570072 5 C py Vector 190 Occ=0.000000D+00 E= 1.275603D+00 MO Center= -5.3D-01, 3.1D-01, -1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.904669 4 C s 145 6.266291 6 C s 68 4.632299 3 O s 334 -4.584595 13 C s 118 -4.224120 5 C s 93 3.836479 4 C py 14 -3.384248 1 O s 257 -3.349599 10 N s 38 3.224016 2 N px 172 -3.187514 7 C s Vector 191 Occ=0.000000D+00 E= 1.283223D+00 MO Center= -3.4D-01, 5.5D-01, -1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 7.252856 9 C s 149 -5.481820 6 C s 96 5.238459 4 C px 118 -5.066384 5 C s 284 4.978571 11 O s 41 4.287075 2 N s 340 -4.184249 13 C py 338 -3.795731 13 C s 124 3.310467 5 C py 122 2.981864 5 C s Vector 192 Occ=0.000000D+00 E= 1.291585D+00 MO Center= -5.5D-02, 7.3D-01, 3.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 5.060414 14 O s 257 -4.035893 10 N s 145 -3.583424 6 C s 118 3.524920 5 C s 230 -3.490920 9 C s 334 -3.502841 13 C s 231 3.409200 9 C px 341 3.373385 13 C pz 149 3.264244 6 C s 337 3.235710 13 C pz Vector 193 Occ=0.000000D+00 E= 1.299117D+00 MO Center= 5.9D-01, -6.7D-01, 1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 11.485569 6 C s 95 10.445374 4 C s 149 -9.572006 6 C s 172 -7.186438 7 C s 174 6.502213 7 C py 147 5.365483 6 C py 123 4.557539 5 C px 124 4.053390 5 C py 311 3.680441 12 O s 122 3.626251 5 C s Vector 194 Occ=0.000000D+00 E= 1.305567D+00 MO Center= 5.0D-01, 6.9D-01, 3.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 5.708389 13 C s 226 4.830736 9 C s 145 4.726462 6 C s 91 -4.240529 4 C s 257 3.919357 10 N s 172 -3.376464 7 C s 203 -3.316132 8 O s 41 2.952072 2 N s 118 -2.925114 5 C s 365 -2.886252 14 O s Vector 195 Occ=0.000000D+00 E= 1.318414D+00 MO Center= -4.8D-01, 4.5D-01, -1.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 10.710073 9 C s 231 -8.005940 9 C px 340 -6.531282 13 C py 95 -5.988029 4 C s 41 5.188174 2 N s 257 -5.178774 10 N s 145 4.188328 6 C s 96 3.754120 4 C px 258 3.720464 10 N px 122 3.564622 5 C s Vector 196 Occ=0.000000D+00 E= 1.320220D+00 MO Center= -2.3D-01, -1.4D+00, -5.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 19.741871 4 C s 149 -19.528202 6 C s 123 8.446623 5 C px 176 -8.136236 7 C s 124 7.875345 5 C py 151 6.950182 6 C py 122 6.798231 5 C s 118 5.297897 5 C s 231 4.734994 9 C px 14 -4.613779 1 O s Vector 197 Occ=0.000000D+00 E= 1.324548D+00 MO Center= -1.8D-02, 1.4D-01, 2.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.315460 6 C s 149 7.330301 6 C s 172 -7.136341 7 C s 230 -5.945299 9 C s 311 5.768244 12 O s 118 -4.939276 5 C s 68 4.653212 3 O s 226 4.666248 9 C s 14 -4.355389 1 O s 96 -4.320836 4 C px Vector 198 Occ=0.000000D+00 E= 1.333289D+00 MO Center= -2.7D-01, -7.6D-02, 7.0D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 7.233615 4 C s 172 -6.658839 7 C s 118 -6.619917 5 C s 14 6.484627 1 O s 145 5.871996 6 C s 43 4.943088 2 N py 149 -4.811852 6 C s 68 -4.676435 3 O s 92 4.436202 4 C px 334 -4.410350 13 C s Vector 199 Occ=0.000000D+00 E= 1.347180D+00 MO Center= 7.3D-01, -5.9D-02, 9.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.621429 4 C s 149 -12.977463 6 C s 118 -11.483454 5 C s 151 6.487210 6 C py 123 6.235978 5 C px 145 5.792337 6 C s 176 -5.247396 7 C s 120 -5.066410 5 C py 122 5.013925 5 C s 257 -4.851039 10 N s Vector 200 Occ=0.000000D+00 E= 1.350300D+00 MO Center= -8.3D-01, 2.9D-01, -6.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -8.541693 13 C s 95 8.257782 4 C s 91 6.122970 4 C s 149 -5.287731 6 C s 365 4.828644 14 O s 230 -4.500851 9 C s 284 4.348843 11 O s 340 4.302170 13 C py 93 3.704150 4 C py 176 -3.609348 7 C s Vector 201 Occ=0.000000D+00 E= 1.366024D+00 MO Center= -1.6D-02, 4.0D-01, 1.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 19.502866 4 C s 230 -14.788639 9 C s 340 10.501237 13 C py 231 7.726880 9 C px 176 -6.436105 7 C s 149 -5.637958 6 C s 338 5.299160 13 C s 233 4.942788 9 C pz 232 4.758994 9 C py 118 -3.670824 5 C s Vector 202 Occ=0.000000D+00 E= 1.372480D+00 MO Center= -4.4D-01, -5.1D-01, -2.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.866998 1 O s 118 -7.202132 5 C s 145 5.610245 6 C s 68 -5.175020 3 O s 38 -4.994495 2 N px 41 -4.946286 2 N s 43 4.439088 2 N py 365 4.433902 14 O s 172 -4.396351 7 C s 92 4.104283 4 C px Vector 203 Occ=0.000000D+00 E= 1.378926D+00 MO Center= -1.5D-02, 9.8D-01, 4.8D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 9.321018 12 O s 172 7.994154 7 C s 260 -7.571582 10 N pz 230 -7.379101 9 C s 233 6.463346 9 C pz 284 -5.964738 11 O s 149 5.700674 6 C s 118 5.234317 5 C s 340 5.246669 13 C py 257 -4.860490 10 N s Vector 204 Occ=0.000000D+00 E= 1.397648D+00 MO Center= 3.7D-02, 7.3D-03, -1.6D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 7.763099 4 C s 232 -5.128782 9 C py 334 -4.988616 13 C s 149 -4.777370 6 C s 41 4.618033 2 N s 257 4.558139 10 N s 230 4.302726 9 C s 96 3.627961 4 C px 284 -3.558407 11 O s 233 -3.538119 9 C pz Vector 205 Occ=0.000000D+00 E= 1.408039D+00 MO Center= -2.0D-01, -5.4D-02, -2.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 12.859906 6 C s 334 10.695105 13 C s 257 -8.192600 10 N s 95 -7.728568 4 C s 93 -6.773275 4 C py 123 -6.494623 5 C px 145 -5.777675 6 C s 172 -5.681744 7 C s 151 -5.637078 6 C py 311 5.643461 12 O s Vector 206 Occ=0.000000D+00 E= 1.418896D+00 MO Center= -6.6D-01, -2.5D-01, -2.9D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.933762 4 C s 230 -12.633374 9 C s 340 9.931438 13 C py 284 8.238131 11 O s 68 -7.583211 3 O s 145 7.243959 6 C s 260 5.466993 10 N pz 41 5.418592 2 N s 118 -5.394373 5 C s 176 -5.135689 7 C s Vector 207 Occ=0.000000D+00 E= 1.429388D+00 MO Center= 3.4D-01, -7.7D-01, -1.5D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 7.651913 4 C px 119 7.685941 5 C px 334 6.189091 13 C s 93 -5.703951 4 C py 145 -5.626058 6 C s 118 -5.027592 5 C s 91 4.733862 4 C s 147 3.953219 6 C py 120 3.647516 5 C py 230 -3.469174 9 C s Vector 208 Occ=0.000000D+00 E= 1.440792D+00 MO Center= 1.9D-01, -7.7D-01, -1.8D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 11.459179 7 C s 91 -8.457732 4 C s 147 -7.149793 6 C py 174 -6.099425 7 C py 334 6.095903 13 C s 145 -5.534684 6 C s 119 -5.354006 5 C px 226 -4.934814 9 C s 228 4.332194 9 C py 257 -4.287868 10 N s Vector 209 Occ=0.000000D+00 E= 1.452880D+00 MO Center= 2.7D-01, -6.3D-01, -1.4D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.572458 4 C s 172 8.109090 7 C s 340 7.366628 13 C py 230 -6.875441 9 C s 147 -6.496842 6 C py 145 -5.999824 6 C s 91 -5.953366 4 C s 42 -5.614812 2 N px 68 -4.920240 3 O s 119 -4.875149 5 C px Vector 210 Occ=0.000000D+00 E= 1.462465D+00 MO Center= 3.0D-01, 2.0D-01, 1.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.754140 4 C s 118 5.063324 5 C s 92 -4.597552 4 C px 230 -4.397682 9 C s 284 -4.115781 11 O s 334 -3.792241 13 C s 119 -3.627559 5 C px 257 3.531434 10 N s 149 -3.446141 6 C s 91 -3.245838 4 C s Vector 211 Occ=0.000000D+00 E= 1.473726D+00 MO Center= 1.1D-01, -2.9D-01, -1.9D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 12.318735 9 C s 118 -9.549576 5 C s 334 -9.229045 13 C s 228 -7.007697 9 C py 91 6.375125 4 C s 172 -5.862129 7 C s 145 5.748908 6 C s 335 -5.356962 13 C px 336 -4.890895 13 C py 92 4.652161 4 C px Vector 212 Occ=0.000000D+00 E= 1.484844D+00 MO Center= -1.0D-01, 7.8D-02, 4.2D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.338798 4 C s 334 -5.994457 13 C s 226 5.645070 9 C s 118 -5.434740 5 C s 340 -4.788914 13 C py 335 -4.727597 13 C px 93 4.533453 4 C py 95 -4.067631 4 C s 230 3.809273 9 C s 41 3.479911 2 N s Vector 213 Occ=0.000000D+00 E= 1.496231D+00 MO Center= 6.9D-01, -8.1D-01, -1.3D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 12.826219 4 C s 149 11.529616 6 C s 230 -8.999307 9 C s 119 8.488502 5 C px 118 -7.365753 5 C s 173 -6.513081 7 C px 147 6.464082 6 C py 124 -6.143875 5 C py 123 -5.989191 5 C px 92 5.176761 4 C px Vector 214 Occ=0.000000D+00 E= 1.505012D+00 MO Center= 2.5D-01, 1.4D-02, 6.3D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 173 7.631029 7 C px 226 6.837881 9 C s 147 -6.729592 6 C py 227 5.752032 9 C px 145 -5.642652 6 C s 174 -4.839751 7 C py 336 3.310282 13 C py 340 -3.047037 13 C py 230 3.020744 9 C s 229 2.910940 9 C pz Vector 215 Occ=0.000000D+00 E= 1.514925D+00 MO Center= 3.4D-01, 1.8D-01, 8.1D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.806988 4 C s 118 5.811124 5 C s 92 -5.218677 4 C px 334 -4.819219 13 C s 91 -4.368558 4 C s 149 -4.242941 6 C s 119 -3.907837 5 C px 145 3.685127 6 C s 93 3.240936 4 C py 124 3.039447 5 C py Vector 216 Occ=0.000000D+00 E= 1.526014D+00 MO Center= 1.0D-01, -1.7D-01, -9.4D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 10.298775 7 C s 334 -8.073802 13 C s 284 -6.434717 11 O s 149 4.929277 6 C s 93 4.887443 4 C py 119 -4.253518 5 C px 95 -4.155906 4 C s 147 -4.056644 6 C py 311 3.695182 12 O s 92 -3.635313 4 C px Vector 217 Occ=0.000000D+00 E= 1.547011D+00 MO Center= 1.2D+00, -1.7D-02, 2.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 17.726924 4 C s 149 -9.068088 6 C s 226 8.392740 9 C s 230 -8.107520 9 C s 172 -6.847432 7 C s 145 6.600233 6 C s 123 6.492482 5 C px 176 -5.564280 7 C s 151 4.981401 6 C py 338 4.995353 13 C s Vector 218 Occ=0.000000D+00 E= 1.555496D+00 MO Center= -2.5D-01, 6.1D-01, -1.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.811546 4 C s 230 -9.787462 9 C s 334 9.299024 13 C s 227 9.149348 9 C px 173 8.200757 7 C px 231 6.268121 9 C px 340 5.467928 13 C py 147 -5.417296 6 C py 337 5.410083 13 C pz 365 5.197517 14 O s Vector 219 Occ=0.000000D+00 E= 1.560411D+00 MO Center= -1.5D-01, 4.9D-01, 1.1D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 11.083230 9 C s 334 -6.012074 13 C s 147 -5.024058 6 C py 91 -4.879013 4 C s 336 -4.376357 13 C py 173 4.319663 7 C px 257 -3.668919 10 N s 365 -3.408912 14 O s 68 -3.357045 3 O s 119 -3.332819 5 C px Vector 220 Occ=0.000000D+00 E= 1.587344D+00 MO Center= 1.1D+00, 2.0D-01, 3.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 9.208503 6 C s 334 -7.830543 13 C s 226 7.642275 9 C s 230 -7.148149 9 C s 124 -6.117609 5 C py 150 -4.481356 6 C px 340 4.459381 13 C py 203 -4.154131 8 O s 118 -4.072861 5 C s 96 -3.952180 4 C px Vector 221 Occ=0.000000D+00 E= 1.593536D+00 MO Center= 2.8D-01, -1.4D-01, -2.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.358326 5 C s 91 -6.505478 4 C s 334 -5.184649 13 C s 172 5.120959 7 C s 68 -5.006211 3 O s 227 -4.316643 9 C px 95 4.161465 4 C s 150 4.147189 6 C px 92 -4.022064 4 C px 119 -3.690262 5 C px Vector 222 Occ=0.000000D+00 E= 1.626285D+00 MO Center= 7.3D-02, -3.9D-02, -2.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 13.531865 9 C s 226 11.828410 9 C s 172 -11.735934 7 C s 149 -10.862055 6 C s 91 10.311048 4 C s 334 -8.445089 13 C s 118 -7.617114 5 C s 340 -7.582232 13 C py 96 6.751327 4 C px 338 -6.753412 13 C s Vector 223 Occ=0.000000D+00 E= 1.638830D+00 MO Center= 3.1D-01, 5.4D-01, 2.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 10.645199 4 C s 145 9.589397 6 C s 334 -9.075732 13 C s 172 -8.505628 7 C s 118 -7.025121 5 C s 226 7.025125 9 C s 149 5.245091 6 C s 93 5.028973 4 C py 120 -4.518487 5 C py 96 -3.942155 4 C px Vector 224 Occ=0.000000D+00 E= 1.644855D+00 MO Center= 9.0D-01, 1.9D-01, 3.9D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.286083 4 C s 231 4.295278 9 C px 145 4.199767 6 C s 257 4.211473 10 N s 149 3.554640 6 C s 150 3.425747 6 C px 334 -3.349705 13 C s 253 -2.972927 10 N s 391 -2.969463 16 H s 174 2.622848 7 C py Vector 225 Occ=0.000000D+00 E= 1.667725D+00 MO Center= 8.9D-03, -7.7D-01, -3.5D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.458954 6 C s 95 -3.902744 4 C s 118 3.586592 5 C s 334 3.450761 13 C s 365 -3.168991 14 O s 91 -3.152187 4 C s 123 -3.023271 5 C px 257 -2.956418 10 N s 391 -2.796592 16 H s 150 2.670185 6 C px Vector 226 Occ=0.000000D+00 E= 1.686047D+00 MO Center= 1.2D-01, 1.0D-01, 1.8D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 12.175505 13 C s 226 -10.194762 9 C s 91 -7.390294 4 C s 257 -7.210433 10 N s 173 -5.711975 7 C px 228 5.539580 9 C py 118 5.485718 5 C s 284 5.398320 11 O s 337 4.097107 13 C pz 93 -3.499525 4 C py Vector 227 Occ=0.000000D+00 E= 1.694755D+00 MO Center= -4.1D-01, -2.0D-02, -3.8D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.665653 10 N s 334 4.962405 13 C s 227 4.024448 9 C px 284 -3.944924 11 O s 341 3.708541 13 C pz 361 -3.452097 14 O s 95 3.275561 4 C s 118 3.212884 5 C s 149 -3.218097 6 C s 41 -2.978720 2 N s Vector 228 Occ=0.000000D+00 E= 1.719620D+00 MO Center= -4.2D-01, -2.4D-01, -1.2D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.374912 4 C s 149 -6.724638 6 C s 123 4.060275 5 C px 233 4.046463 9 C pz 411 3.995727 18 H s 176 -3.908789 7 C s 230 -3.770639 9 C s 339 3.421514 13 C px 231 3.292401 9 C px 336 3.200071 13 C py Vector 229 Occ=0.000000D+00 E= 1.722298D+00 MO Center= 9.4D-02, 1.2D-01, 2.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -5.730577 9 C s 149 5.658348 6 C s 173 -5.410586 7 C px 334 3.940620 13 C s 123 -3.796103 5 C px 147 3.451332 6 C py 151 -3.207122 6 C py 95 -3.013427 4 C s 230 -2.855996 9 C s 340 2.752364 13 C py Vector 230 Occ=0.000000D+00 E= 1.740142D+00 MO Center= 4.3D-01, -2.7D-01, 8.7D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 8.966831 9 C s 124 6.396432 5 C py 149 -5.708597 6 C s 226 -5.506980 9 C s 97 -5.428008 4 C py 172 5.368714 7 C s 145 -4.405424 6 C s 231 -4.041421 9 C px 338 -3.929734 13 C s 232 -3.903434 9 C py Vector 231 Occ=0.000000D+00 E= 1.772965D+00 MO Center= -7.5D-01, 1.1D+00, 4.5D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.805224 10 N s 284 -5.831833 11 O s 311 -5.381048 12 O s 41 4.840703 2 N s 118 -4.460604 5 C s 91 4.142347 4 C s 253 -3.998419 10 N s 307 3.256549 12 O s 14 -2.965611 1 O s 280 2.952073 11 O s Vector 232 Occ=0.000000D+00 E= 1.791286D+00 MO Center= -6.2D-01, -1.2D+00, -3.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.867300 4 C s 41 -8.312443 2 N s 37 5.187237 2 N s 93 4.624846 4 C py 172 4.433284 7 C s 68 4.302384 3 O s 340 4.138520 13 C py 14 3.972802 1 O s 149 -3.778634 6 C s 91 -3.475681 4 C s Vector 233 Occ=0.000000D+00 E= 1.796008D+00 MO Center= -3.0D-01, -7.0D-01, -6.1D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.417803 2 N s 118 6.873668 5 C s 149 6.866037 6 C s 226 -6.561550 9 C s 95 -5.066033 4 C s 253 5.057267 10 N s 97 4.836443 4 C py 124 -4.677588 5 C py 311 4.509249 12 O s 257 -3.963099 10 N s Vector 234 Occ=0.000000D+00 E= 1.803421D+00 MO Center= 3.7D-02, -2.5D-01, 4.5D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 10.838838 9 C s 95 -7.493937 4 C s 226 7.127129 9 C s 340 -5.856843 13 C py 173 5.695568 7 C px 97 -5.179131 4 C py 338 -5.192622 13 C s 119 -4.763576 5 C px 124 4.625930 5 C py 231 -4.607532 9 C px Vector 235 Occ=0.000000D+00 E= 1.817494D+00 MO Center= -5.1D-01, -1.4D+00, -4.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 15.163453 2 N s 95 -8.960296 4 C s 149 7.656173 6 C s 334 -6.474861 13 C s 14 -6.135303 1 O s 257 -6.105683 10 N s 97 5.925491 4 C py 93 5.317880 4 C py 226 4.695103 9 C s 124 -4.496409 5 C py Vector 236 Occ=0.000000D+00 E= 1.836656D+00 MO Center= -2.4D-01, -1.6D-01, -1.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 16.341891 4 C s 118 -13.574745 5 C s 145 8.150339 6 C s 37 -4.551347 2 N s 226 -3.853015 9 C s 14 -3.828926 1 O s 119 3.590369 5 C px 93 -3.399352 4 C py 173 -3.369143 7 C px 257 -2.819656 10 N s Vector 237 Occ=0.000000D+00 E= 1.850433D+00 MO Center= 4.9D-01, -2.1D-03, 2.0D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.572920 4 C s 334 -9.486559 13 C s 118 -6.116128 5 C s 335 -5.682716 13 C px 226 5.651749 9 C s 146 -5.375727 6 C px 228 -5.228005 9 C py 93 4.819002 4 C py 172 -4.594661 7 C s 41 -4.265387 2 N s Vector 238 Occ=0.000000D+00 E= 1.867384D+00 MO Center= -3.4D-01, 2.9D-01, 3.2D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -8.800196 6 C s 172 8.807078 7 C s 118 8.242260 5 C s 230 -7.277334 9 C s 311 6.785318 12 O s 226 -6.653999 9 C s 91 -6.340467 4 C s 334 5.226596 13 C s 149 5.105788 6 C s 284 -5.037244 11 O s Vector 239 Occ=0.000000D+00 E= 1.877214D+00 MO Center= 6.5D-01, 4.5D-01, 2.8D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 7.131530 9 C s 145 -6.415311 6 C s 95 -5.371028 4 C s 149 5.397354 6 C s 150 -5.199387 6 C px 227 -5.174723 9 C px 334 -4.669996 13 C s 118 3.989543 5 C s 14 -3.934640 1 O s 96 -3.588531 4 C px Vector 240 Occ=0.000000D+00 E= 1.900659D+00 MO Center= -6.0D-01, -1.5D+00, -4.5D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -9.443949 3 O s 14 9.141824 1 O s 42 -6.919951 2 N px 172 4.601905 7 C s 43 4.468715 2 N py 226 -4.238261 9 C s 228 3.530493 9 C py 334 3.371579 13 C s 64 3.047740 3 O s 10 -2.941212 1 O s Vector 241 Occ=0.000000D+00 E= 1.914217D+00 MO Center= 1.2D-01, 9.3D-01, 5.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.070481 6 C s 311 6.028412 12 O s 284 -4.911947 11 O s 91 -4.485458 4 C s 230 -4.221881 9 C s 260 -3.837149 10 N pz 97 3.442553 4 C py 124 -3.076713 5 C py 226 3.063366 9 C s 258 -2.958662 10 N px Vector 242 Occ=0.000000D+00 E= 1.920179D+00 MO Center= -9.1D-02, 8.0D-01, 3.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 14.477909 5 C s 172 12.116720 7 C s 91 -11.501251 4 C s 145 -11.315007 6 C s 226 -8.837535 9 C s 230 -8.237955 9 C s 149 6.935637 6 C s 334 6.510240 13 C s 227 -5.185513 9 C px 96 -4.721450 4 C px Vector 243 Occ=0.000000D+00 E= 1.927851D+00 MO Center= -6.0D-02, -1.7D-01, -2.6D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.438801 6 C s 172 -8.557536 7 C s 334 -6.298562 13 C s 226 5.656595 9 C s 149 -5.033032 6 C s 14 -4.642935 1 O s 118 -4.209029 5 C s 68 3.208926 3 O s 93 3.093383 4 C py 365 -3.094149 14 O s Vector 244 Occ=0.000000D+00 E= 1.959435D+00 MO Center= 4.2D-01, 1.2D+00, 5.6D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 20.667456 6 C s 118 -15.511364 5 C s 172 -10.342080 7 C s 174 10.328308 7 C py 334 -9.772220 13 C s 91 9.593225 4 C s 146 -6.569878 6 C px 120 -5.256404 5 C py 199 -4.587248 8 O s 228 -4.504840 9 C py Vector 245 Occ=0.000000D+00 E= 1.976885D+00 MO Center= -4.7D-01, -7.8D-01, -2.5D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.017016 13 C s 226 -5.865942 9 C s 149 -4.928508 6 C s 14 -4.523486 1 O s 68 4.407063 3 O s 172 4.417429 7 C s 10 3.787095 1 O s 228 3.500840 9 C py 42 3.342166 2 N px 118 -3.299346 5 C s Vector 246 Occ=0.000000D+00 E= 1.981726D+00 MO Center= -3.3D-01, -5.8D-01, -4.1D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 6.868830 9 C s 93 5.153995 4 C py 334 -5.086065 13 C s 95 -4.636180 4 C s 38 4.449347 2 N px 257 3.904478 10 N s 118 -3.749517 5 C s 96 3.681856 4 C px 340 -3.234650 13 C py 14 3.133097 1 O s Vector 247 Occ=0.000000D+00 E= 2.002227D+00 MO Center= 1.1D-01, 3.6D-01, 1.3D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 8.792027 9 C s 334 -6.445581 13 C s 93 5.593467 4 C py 172 -5.338052 7 C s 230 -4.946377 9 C s 145 4.915366 6 C s 336 3.757761 13 C py 37 3.486376 2 N s 253 -3.151823 10 N s 256 3.052380 10 N pz Vector 248 Occ=0.000000D+00 E= 2.019427D+00 MO Center= 7.1D-02, -6.1D-02, 3.5D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 14.248690 5 C s 145 -12.730307 6 C s 230 -6.192776 9 C s 334 5.821871 13 C s 149 5.475185 6 C s 174 -5.451545 7 C py 92 -4.736819 4 C px 336 4.671356 13 C py 91 -4.488864 4 C s 146 3.780931 6 C px Vector 249 Occ=0.000000D+00 E= 2.031088D+00 MO Center= -4.6D-01, 1.6D-01, -1.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 6.081719 9 C s 230 -5.108740 9 C s 334 -4.988704 13 C s 228 -4.577929 9 C py 149 3.686549 6 C s 256 -3.581035 10 N pz 257 3.522769 10 N s 336 -3.534498 13 C py 307 3.347374 12 O s 96 -3.324506 4 C px Vector 250 Occ=0.000000D+00 E= 2.047998D+00 MO Center= -1.4D-01, 2.4D-01, -1.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 11.406736 6 C s 118 -10.036671 5 C s 172 -8.063594 7 C s 95 -7.367207 4 C s 92 7.223691 4 C px 230 6.138637 9 C s 174 4.981642 7 C py 253 4.280871 10 N s 41 4.189092 2 N s 334 3.951949 13 C s Vector 251 Occ=0.000000D+00 E= 2.072442D+00 MO Center= -4.0D-02, -1.8D-01, -3.6D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 10.072255 7 C s 145 -8.701487 6 C s 91 5.627487 4 C s 174 -4.362563 7 C py 226 -4.352645 9 C s 118 -3.017632 5 C s 93 2.707076 4 C py 92 2.665476 4 C px 146 2.341589 6 C px 228 2.330557 9 C py Vector 252 Occ=0.000000D+00 E= 2.094364D+00 MO Center= -4.6D-01, 8.1D-01, 2.6D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.594587 13 C s 93 -5.684366 4 C py 253 -5.516458 10 N s 257 5.353745 10 N s 91 -5.151655 4 C s 336 -4.705076 13 C py 149 -3.336643 6 C s 226 3.244258 9 C s 37 -3.187595 2 N s 280 2.661255 11 O s Vector 253 Occ=0.000000D+00 E= 2.118471D+00 MO Center= 6.5D-01, 7.0D-02, 1.7D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.534344 7 C s 230 4.542387 9 C s 95 -3.896713 4 C s 145 -3.751216 6 C s 226 -3.451690 9 C s 231 -2.662518 9 C px 37 -2.549506 2 N s 336 -2.315458 13 C py 232 -2.225480 9 C py 93 -1.962059 4 C py Vector 254 Occ=0.000000D+00 E= 2.134209D+00 MO Center= -4.8D-01, -7.6D-01, -5.2D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 8.197874 2 N s 92 6.817723 4 C px 118 -6.718288 5 C s 226 4.358542 9 C s 39 4.298334 2 N py 172 -4.310462 7 C s 145 3.092927 6 C s 68 3.033884 3 O s 41 -3.002101 2 N s 253 -2.915275 10 N s Vector 255 Occ=0.000000D+00 E= 2.142329D+00 MO Center= 3.9D-01, 1.0D-02, 7.0D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 4.728416 2 N s 91 -4.271203 4 C s 147 -3.692781 6 C py 172 3.483400 7 C s 119 -3.273367 5 C px 93 3.169993 4 C py 120 -2.139988 5 C py 92 -2.062382 4 C px 145 1.985493 6 C s 135 -1.948608 5 C d 2 Vector 256 Occ=0.000000D+00 E= 2.167753D+00 MO Center= 5.1D-01, 8.7D-01, 3.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 -5.452537 13 C py 172 5.203256 7 C s 227 -5.141926 9 C px 173 -3.658778 7 C px 145 -3.619772 6 C s 93 -2.981944 4 C py 91 -2.764387 4 C s 118 2.587249 5 C s 257 -2.341874 10 N s 120 2.296591 5 C py Vector 257 Occ=0.000000D+00 E= 2.202041D+00 MO Center= -2.6D-02, -6.0D-01, -1.9D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.787587 5 C s 226 -3.563407 9 C s 390 -3.461907 16 H s 380 3.061218 15 H s 146 2.963735 6 C px 230 2.941432 9 C s 162 2.902902 6 C d 2 120 2.652256 5 C py 172 2.655622 7 C s 199 2.555028 8 O s Vector 258 Occ=0.000000D+00 E= 2.229229D+00 MO Center= -1.0D-01, -1.3D-01, -2.3D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 7.352525 4 C s 336 5.069643 13 C py 145 4.059366 6 C s 172 -4.052837 7 C s 334 -3.882178 13 C s 37 -3.085950 2 N s 380 -2.905801 15 H s 230 -2.816361 9 C s 174 2.533739 7 C py 41 -2.494138 2 N s Vector 259 Occ=0.000000D+00 E= 2.242017D+00 MO Center= -4.2D-01, -6.2D-01, -3.0D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.511829 6 C s 118 -4.656746 5 C s 92 4.485246 4 C px 172 -3.914789 7 C s 174 3.410038 7 C py 119 3.175454 5 C px 336 -2.977509 13 C py 147 2.764120 6 C py 95 -2.526534 4 C s 93 -2.390809 4 C py Vector 260 Occ=0.000000D+00 E= 2.277271D+00 MO Center= -5.9D-01, 2.5D-01, 1.6D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.458007 7 C s 334 3.884491 13 C s 230 3.555523 9 C s 226 -3.391396 9 C s 228 2.782214 9 C py 145 -2.598319 6 C s 174 -2.499614 7 C py 95 -2.479470 4 C s 380 2.245268 15 H s 340 -2.001701 13 C py Vector 261 Occ=0.000000D+00 E= 2.320702D+00 MO Center= -3.7D-01, 2.5D-01, -7.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.993626 7 C s 334 4.658455 13 C s 227 -4.573015 9 C px 91 -3.894794 4 C s 93 -3.892554 4 C py 226 -3.909393 9 C s 173 -3.769801 7 C px 336 -3.297897 13 C py 92 2.533705 4 C px 145 -2.420529 6 C s Vector 262 Occ=0.000000D+00 E= 2.324170D+00 MO Center= -1.1D-01, 4.0D-01, -3.4D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 4.381316 9 C s 91 -2.798821 4 C s 149 -2.793031 6 C s 37 2.356688 2 N s 173 2.276778 7 C px 118 -2.129415 5 C s 199 2.124707 8 O s 172 -1.908952 7 C s 257 1.888478 10 N s 390 -1.844177 16 H s Vector 263 Occ=0.000000D+00 E= 2.360619D+00 MO Center= -3.4D-01, 1.9D-01, -3.0D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.222863 13 C s 91 -5.025470 4 C s 199 4.222215 8 O s 118 4.166755 5 C s 230 3.441588 9 C s 95 -3.365874 4 C s 226 -3.237467 9 C s 145 -3.048615 6 C s 380 3.004315 15 H s 257 2.768675 10 N s Vector 264 Occ=0.000000D+00 E= 2.453069D+00 MO Center= -6.7D-01, -1.5D+00, -5.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.327109 13 C s 95 4.068276 4 C s 91 -3.572303 4 C s 257 2.983507 10 N s 149 -2.492324 6 C s 361 -2.442849 14 O s 118 1.738327 5 C s 199 1.740783 8 O s 230 -1.714409 9 C s 253 -1.646585 10 N s Vector 265 Occ=0.000000D+00 E= 2.475417D+00 MO Center= 5.2D-01, 1.6D+00, 4.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.450790 13 C s 95 -7.063923 4 C s 226 -5.965654 9 C s 400 -5.432961 17 H s 199 5.226883 8 O s 149 4.819308 6 C s 361 -3.721418 14 O s 91 -3.193047 4 C s 200 3.076982 8 O px 231 -3.059551 9 C px Vector 266 Occ=0.000000D+00 E= 2.506386D+00 MO Center= 1.0D+00, 1.3D+00, 4.5D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.336515 6 C s 95 -4.765539 4 C s 400 -3.595910 17 H s 200 3.557234 8 O px 226 3.171671 9 C s 390 3.098102 16 H s 334 -2.933788 13 C s 151 -2.917678 6 C py 91 2.810880 4 C s 185 2.763511 7 C d -2 Vector 267 Occ=0.000000D+00 E= 2.518778D+00 MO Center= 6.5D-02, 5.0D-01, -2.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 361 6.155979 14 O s 199 4.785200 8 O s 172 -3.968352 7 C s 334 -3.294304 13 C s 337 3.252532 13 C pz 226 -2.971878 9 C s 420 -2.927839 19 H s 173 -2.538140 7 C px 257 -2.524952 10 N s 201 -2.325848 8 O py Vector 268 Occ=0.000000D+00 E= 2.554418D+00 MO Center= 3.6D-01, 7.3D-01, -1.8D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.425202 7 C s 199 -6.955743 8 O s 118 -4.627046 5 C s 149 -3.965570 6 C s 336 -3.981070 13 C py 420 3.682478 19 H s 92 3.203755 4 C px 400 3.132800 17 H s 174 2.788079 7 C py 201 2.767722 8 O py Vector 269 Occ=0.000000D+00 E= 2.570138D+00 MO Center= 2.8D-01, 9.4D-01, -1.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.412437 4 C s 199 5.196345 8 O s 230 -5.117909 9 C s 231 5.081498 9 C px 149 -4.520635 6 C s 172 -4.271376 7 C s 340 3.669590 13 C py 91 -3.621994 4 C s 420 3.585657 19 H s 176 -3.188570 7 C s Vector 270 Occ=0.000000D+00 E= 2.580494D+00 MO Center= 6.7D-01, 4.8D-01, -2.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 9.383904 7 C s 230 7.361056 9 C s 226 -7.152575 9 C s 95 -5.828847 4 C s 91 -4.852672 4 C s 420 -4.319944 19 H s 361 4.296844 14 O s 390 -4.008260 16 H s 340 -3.743837 13 C py 118 3.721344 5 C s Vector 271 Occ=0.000000D+00 E= 2.630509D+00 MO Center= 8.8D-01, 8.3D-01, 3.6D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.749616 13 C s 230 5.792704 9 C s 149 -5.584807 6 C s 91 -5.035964 4 C s 226 -3.865260 9 C s 151 2.756203 6 C py 118 2.701342 5 C s 123 2.590289 5 C px 227 2.590492 9 C px 122 2.574109 5 C s Vector 272 Occ=0.000000D+00 E= 2.668426D+00 MO Center= -8.9D-01, -1.7D+00, -2.9D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.766353 2 N s 64 -3.992931 3 O s 10 -3.908281 1 O s 253 2.912436 10 N s 65 -2.708837 3 O px 307 -2.676175 12 O s 39 -2.394513 2 N py 12 -2.280599 1 O py 172 2.098691 7 C s 334 1.940963 13 C s Vector 273 Occ=0.000000D+00 E= 2.687194D+00 MO Center= -1.8D-01, -9.3D-01, -3.1D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.854043 6 C s 37 4.117327 2 N s 10 -3.635042 1 O s 118 3.493954 5 C s 95 -3.247354 4 C s 122 -3.072289 5 C s 123 -3.059855 5 C px 230 -2.956322 9 C s 226 -2.925513 9 C s 172 2.766790 7 C s Vector 274 Occ=0.000000D+00 E= 2.696682D+00 MO Center= -6.5D-01, 8.1D-01, 5.2D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 5.599400 10 N s 172 4.534676 7 C s 307 -4.097321 12 O s 280 -3.568610 11 O s 227 -3.488575 9 C px 10 2.953677 1 O s 310 2.789231 12 O pz 334 -2.704561 13 C s 37 -2.614604 2 N s 255 2.269202 10 N py Vector 275 Occ=0.000000D+00 E= 2.737240D+00 MO Center= -1.2D+00, -1.8D+00, -3.6D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 6.913497 3 O s 38 6.471986 2 N px 65 4.374837 3 O px 10 -4.225978 1 O s 149 3.741169 6 C s 39 -3.294372 2 N py 68 3.270969 3 O s 307 -3.068494 12 O s 14 -2.838770 1 O s 230 -2.652860 9 C s Vector 276 Occ=0.000000D+00 E= 2.762370D+00 MO Center= -1.1D+00, 1.8D+00, 4.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 7.004924 11 O s 256 6.045316 10 N pz 284 5.279452 11 O s 307 -4.667027 12 O s 311 -4.560950 12 O s 260 4.154286 10 N pz 230 3.982081 9 C s 254 3.565717 10 N px 281 3.385828 11 O px 340 -2.981059 13 C py Vector 277 Occ=0.000000D+00 E= 2.834226D+00 MO Center= -6.5D-01, 1.0D+00, 5.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.157033 10 N s 149 -3.749172 6 C s 41 3.518215 2 N s 284 -2.894709 11 O s 226 -2.650292 9 C s 253 -2.612612 10 N s 334 -2.155705 13 C s 231 2.009692 9 C px 172 1.920329 7 C s 307 1.860048 12 O s Vector 278 Occ=0.000000D+00 E= 2.849656D+00 MO Center= -7.3D-01, -1.7D+00, -4.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.565532 2 N s 334 5.465806 13 C s 257 -4.719265 10 N s 91 -4.684385 4 C s 68 -2.962663 3 O s 149 -2.767516 6 C s 226 -2.325928 9 C s 10 2.222096 1 O s 145 -2.161822 6 C s 39 2.143173 2 N py Vector 279 Occ=0.000000D+00 E= 2.902946D+00 MO Center= 8.9D-01, -2.2D-01, 2.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -4.948365 13 C s 95 4.502321 4 C s 226 3.967147 9 C s 149 -3.925517 6 C s 41 2.759898 2 N s 257 -2.591181 10 N s 93 2.375764 4 C py 151 2.375604 6 C py 68 -2.253634 3 O s 145 2.139419 6 C s Vector 280 Occ=0.000000D+00 E= 2.934019D+00 MO Center= 2.1D+00, 1.0D-01, 5.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 -4.308556 9 C s 149 3.944415 6 C s 340 3.586123 13 C py 257 -3.212683 10 N s 174 -3.018334 7 C py 14 2.638714 1 O s 380 -2.446472 15 H s 41 -2.362721 2 N s 118 2.340008 5 C s 123 -2.320899 5 C px Vector 281 Occ=0.000000D+00 E= 2.974351D+00 MO Center= 1.8D+00, -5.8D-02, 5.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.225761 6 C s 172 -4.841569 7 C s 95 -4.549715 4 C s 334 3.929821 13 C s 173 3.753666 7 C px 227 3.711804 9 C px 226 2.697640 9 C s 122 -2.350079 5 C s 151 -2.317662 6 C py 93 -2.230729 4 C py Vector 282 Occ=0.000000D+00 E= 3.003645D+00 MO Center= -7.7D-01, 3.5D-01, -1.1D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.179274 13 C s 91 -4.561320 4 C s 340 3.537655 13 C py 93 -3.460044 4 C py 336 -3.151586 13 C py 420 2.666962 19 H s 149 2.423410 6 C s 230 -2.381200 9 C s 257 -2.291820 10 N s 145 -2.250480 6 C s Vector 283 Occ=0.000000D+00 E= 3.018595D+00 MO Center= 1.2D+00, -1.7D-01, 2.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 2.606986 4 C px 119 2.190822 5 C px 145 2.039821 6 C s 118 -1.824409 5 C s 336 -1.718406 13 C py 147 1.708841 6 C py 173 -1.520614 7 C px 14 1.352758 1 O s 91 1.343424 4 C s 174 1.340280 7 C py Vector 284 Occ=0.000000D+00 E= 3.048872D+00 MO Center= 1.3D+00, -2.7D-01, 2.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.584163 4 C s 230 -2.115305 9 C s 340 2.001922 13 C py 233 1.762389 9 C pz 228 -1.548369 9 C py 41 -1.478089 2 N s 92 1.465952 4 C px 335 -1.441812 13 C px 253 1.406642 10 N s 410 -1.309664 18 H s Vector 285 Occ=0.000000D+00 E= 3.171880D+00 MO Center= 8.9D-01, -6.3D-01, 9.9D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 5.384647 9 C s 149 -4.378403 6 C s 172 3.897376 7 C s 96 3.036284 4 C px 146 2.957958 6 C px 334 -2.968035 13 C s 340 -2.664777 13 C py 120 2.590134 5 C py 231 -2.474658 9 C px 122 2.461012 5 C s Vector 286 Occ=0.000000D+00 E= 3.192422D+00 MO Center= 9.3D-01, -4.7D-02, 1.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.056716 5 C s 145 -3.818947 6 C s 91 -3.500329 4 C s 172 3.489501 7 C s 120 3.242092 5 C py 146 2.994009 6 C px 334 2.638708 13 C s 232 2.421903 9 C py 95 1.913690 4 C s 174 -1.890504 7 C py Vector 287 Occ=0.000000D+00 E= 3.235169D+00 MO Center= 8.8D-01, -3.8D-01, 4.9D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 6.464188 9 C s 95 -5.388324 4 C s 232 -3.516920 9 C py 340 -3.412958 13 C py 231 -2.946526 9 C px 146 2.626014 6 C px 178 2.465701 7 C py 96 2.216980 4 C px 172 2.075502 7 C s 338 -1.968794 13 C s Vector 288 Occ=0.000000D+00 E= 3.265594D+00 MO Center= 9.0D-01, -4.1D-03, 2.4D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.484910 4 C s 230 -1.890287 9 C s 334 -1.672408 13 C s 91 1.609969 4 C s 361 1.605631 14 O s 172 -1.512873 7 C s 340 1.342317 13 C py 231 1.154826 9 C px 226 1.137726 9 C s 337 1.123500 13 C pz Vector 289 Occ=0.000000D+00 E= 3.292704D+00 MO Center= -4.9D-01, 4.4D-02, -1.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.502331 13 C s 226 -4.679496 9 C s 95 -4.558136 4 C s 410 -4.573704 18 H s 172 4.504849 7 C s 230 4.060701 9 C s 340 -3.622936 13 C py 145 -3.116517 6 C s 336 2.974667 13 C py 174 -2.327794 7 C py Vector 290 Occ=0.000000D+00 E= 3.341312D+00 MO Center= 8.1D-01, -4.6D-01, 1.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 4.374728 9 C s 334 3.349994 13 C s 149 -3.135732 6 C s 145 -2.598395 6 C s 97 -2.211191 4 C py 123 2.206687 5 C px 122 1.998575 5 C s 172 1.898086 7 C s 226 -1.744645 9 C s 151 1.688234 6 C py Vector 291 Occ=0.000000D+00 E= 3.346440D+00 MO Center= 6.9D-01, -3.2D-02, 1.8D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.370095 4 C s 230 -3.139352 9 C s 253 -2.803169 10 N s 41 -2.549009 2 N s 118 2.253970 5 C s 226 2.034977 9 C s 231 1.836524 9 C px 336 1.684775 13 C py 257 1.653283 10 N s 307 1.435856 12 O s Vector 292 Occ=0.000000D+00 E= 3.368315D+00 MO Center= 8.9D-01, -1.1D-01, 2.5D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 6.182085 9 C s 145 -4.194992 6 C s 118 3.818722 5 C s 95 -3.504955 4 C s 149 -3.237998 6 C s 340 -3.247976 13 C py 91 -2.991262 4 C s 97 -2.944207 4 C py 172 2.955101 7 C s 338 -2.919554 13 C s Vector 293 Occ=0.000000D+00 E= 3.415090D+00 MO Center= 1.0D+00, -2.7D-01, 2.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.839878 6 C s 172 -3.664156 7 C s 334 -3.640603 13 C s 91 2.777963 4 C s 226 2.593348 9 C s 118 -2.192721 5 C s 174 2.092551 7 C py 228 -1.881200 9 C py 120 -1.695466 5 C py 93 1.531127 4 C py Vector 294 Occ=0.000000D+00 E= 3.439479D+00 MO Center= 1.2D+00, -4.2D-01, 2.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.188052 5 C s 91 -3.066002 4 C s 334 -2.239045 13 C s 390 -2.166510 16 H s 226 -2.059521 9 C s 93 1.843956 4 C py 146 1.672594 6 C px 119 -1.637775 5 C px 92 -1.523467 4 C px 145 1.521844 6 C s Vector 295 Occ=0.000000D+00 E= 3.454968D+00 MO Center= 5.4D-01, -7.2D-01, -1.2D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.738042 4 C s 334 -3.416340 13 C s 340 3.393567 13 C py 230 -2.998955 9 C s 37 -2.364456 2 N s 91 2.319236 4 C s 226 1.837606 9 C s 410 1.678161 18 H s 233 1.624844 9 C pz 173 1.593576 7 C px Vector 296 Occ=0.000000D+00 E= 3.456787D+00 MO Center= 7.7D-01, -1.7D-01, 1.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 -4.380600 9 C s 172 4.143193 7 C s 91 -3.598286 4 C s 145 -3.474366 6 C s 226 2.483820 9 C s 340 2.443677 13 C py 257 2.372564 10 N s 95 2.315564 4 C s 147 -2.198332 6 C py 253 -1.762531 10 N s Vector 297 Occ=0.000000D+00 E= 3.469506D+00 MO Center= 3.3D-01, -5.0D-01, -4.0D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.475088 4 C s 37 -2.562167 2 N s 95 -2.261992 4 C s 257 2.041351 10 N s 337 -1.940360 13 C pz 361 -1.799501 14 O s 150 -1.762251 6 C px 174 1.754465 7 C py 231 -1.754798 9 C px 118 -1.715797 5 C s Vector 298 Occ=0.000000D+00 E= 3.513028D+00 MO Center= 5.6D-01, -4.1D-01, 4.8D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.101420 5 C s 230 -3.493636 9 C s 145 -2.333953 6 C s 95 2.050910 4 C s 334 1.916453 13 C s 253 -1.852074 10 N s 257 1.614544 10 N s 232 1.501464 9 C py 231 1.430470 9 C px 337 1.437320 13 C pz Vector 299 Occ=0.000000D+00 E= 3.540232D+00 MO Center= 5.6D-01, -4.6D-02, 5.7D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 3.595521 9 C s 118 2.651083 5 C s 149 -2.406106 6 C s 92 -2.365879 4 C px 145 2.225034 6 C s 227 -1.820335 9 C px 337 -1.707791 13 C pz 365 -1.674220 14 O s 123 1.527180 5 C px 340 -1.532477 13 C py Vector 300 Occ=0.000000D+00 E= 3.544646D+00 MO Center= 9.5D-01, -4.5D-01, 1.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 4.322881 9 C s 91 -3.345569 4 C s 172 3.231401 7 C s 124 3.014003 5 C py 118 2.658522 5 C s 95 -2.560949 4 C s 150 2.152032 6 C px 146 2.121900 6 C px 340 -2.078492 13 C py 232 -2.021477 9 C py Vector 301 Occ=0.000000D+00 E= 3.589214D+00 MO Center= 1.2D+00, -5.2D-02, 3.0D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.124379 6 C s 172 -4.577178 7 C s 149 -2.795551 6 C s 95 2.103496 4 C s 199 2.092007 8 O s 151 2.024123 6 C py 123 1.814850 5 C px 173 -1.725814 7 C px 226 -1.669288 9 C s 147 1.581573 6 C py Vector 302 Occ=0.000000D+00 E= 3.620057D+00 MO Center= 1.0D+00, -7.3D-02, 1.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 2.867894 10 N s 172 -2.178221 7 C s 173 2.134999 7 C px 149 -2.103675 6 C s 226 2.102925 9 C s 41 -1.930325 2 N s 91 -1.858417 4 C s 227 1.830562 9 C px 174 1.463081 7 C py 203 -1.452061 8 O s Vector 303 Occ=0.000000D+00 E= 3.642667D+00 MO Center= 9.5D-01, -3.3D-01, 1.7D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 410 2.050471 18 H s 92 1.687850 4 C px 226 -1.623022 9 C s 91 -1.491305 4 C s 149 -1.491898 6 C s 145 1.470960 6 C s 335 1.469199 13 C px 331 1.052605 13 C px 334 1.033093 13 C s 151 1.011592 6 C py Vector 304 Occ=0.000000D+00 E= 3.666135D+00 MO Center= 6.3D-01, -7.7D-02, 8.1D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 174 2.592727 7 C py 334 -2.403350 13 C s 95 2.381705 4 C s 145 2.284456 6 C s 257 1.990608 10 N s 228 -1.949609 9 C py 361 -1.874318 14 O s 118 1.863711 5 C s 37 -1.750621 2 N s 337 -1.626619 13 C pz Vector 305 Occ=0.000000D+00 E= 3.692365D+00 MO Center= 8.8D-01, -3.4D-02, 2.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.513297 4 C s 91 -2.884687 4 C s 230 -2.255006 9 C s 334 1.877963 13 C s 361 -1.842982 14 O s 41 -1.736707 2 N s 146 -1.595050 6 C px 199 1.490589 8 O s 162 1.320025 6 C d 2 189 1.319640 7 C d 2 Vector 306 Occ=0.000000D+00 E= 3.727696D+00 MO Center= 7.4D-01, -4.9D-01, 7.2D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 7.665814 5 C s 230 -5.032080 9 C s 91 -4.896856 4 C s 95 4.378979 4 C s 340 3.527240 13 C py 172 -2.906326 7 C s 92 -2.722400 4 C px 231 2.590937 9 C px 338 1.975589 13 C s 119 -1.841841 5 C px Vector 307 Occ=0.000000D+00 E= 3.737344D+00 MO Center= 8.2D-01, -2.3D-01, 1.0D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 7.113632 5 C s 145 -4.183290 6 C s 149 3.255678 6 C s 226 3.162193 9 C s 334 -3.006130 13 C s 120 2.461379 5 C py 91 -2.131890 4 C s 92 -2.034488 4 C px 230 -2.005530 9 C s 96 -1.966749 4 C px Vector 308 Occ=0.000000D+00 E= 3.742190D+00 MO Center= 6.6D-01, -7.9D-02, 7.5D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.259043 6 C s 226 -4.339979 9 C s 120 -3.107923 5 C py 93 3.025781 4 C py 336 2.806571 13 C py 118 -2.677382 5 C s 410 2.285479 18 H s 149 -2.246720 6 C s 91 2.208176 4 C s 334 -1.779420 13 C s Vector 309 Occ=0.000000D+00 E= 3.758915D+00 MO Center= 4.0D-01, 1.7D-02, -3.1D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.829756 13 C s 226 -5.886021 9 C s 91 -4.800770 4 C s 145 3.828768 6 C s 337 3.711430 13 C pz 95 3.439731 4 C s 227 3.224873 9 C px 228 3.150353 9 C py 118 2.994766 5 C s 92 -2.873029 4 C px Vector 310 Occ=0.000000D+00 E= 3.776715D+00 MO Center= 4.4D-01, -1.8D-01, -2.6D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 5.588641 13 C s 91 -5.039042 4 C s 93 -3.707313 4 C py 145 2.662009 6 C s 336 -2.090918 13 C py 41 -1.887196 2 N s 335 1.750712 13 C px 149 -1.715730 6 C s 95 1.625354 4 C s 257 -1.441933 10 N s Vector 311 Occ=0.000000D+00 E= 3.796048D+00 MO Center= 7.9D-01, -4.6D-01, 3.4D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.548797 6 C s 226 4.536475 9 C s 91 -4.110023 4 C s 172 -3.176720 7 C s 337 -2.462284 13 C pz 410 1.923922 18 H s 174 1.640755 7 C py 119 -1.562066 5 C px 41 1.522079 2 N s 361 -1.466375 14 O s Vector 312 Occ=0.000000D+00 E= 3.814166D+00 MO Center= 4.0D-01, -6.5D-01, -1.5D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.707880 13 C s 172 2.345860 7 C s 226 -1.927080 9 C s 227 -1.648137 9 C px 91 -1.514990 4 C s 173 -1.404546 7 C px 410 -1.260039 18 H s 336 -1.232702 13 C py 92 1.224683 4 C px 228 1.113614 9 C py Vector 313 Occ=0.000000D+00 E= 3.821321D+00 MO Center= 2.0D-01, -2.8D-01, -1.7D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.502245 4 C s 230 -4.064879 9 C s 95 4.036467 4 C s 336 3.991598 13 C py 41 -2.622872 2 N s 226 -2.537633 9 C s 340 2.275419 13 C py 228 2.157296 9 C py 232 2.163638 9 C py 231 2.088763 9 C px Vector 314 Occ=0.000000D+00 E= 3.837403D+00 MO Center= 1.2D+00, -3.0D-01, 2.8D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.911610 7 C s 147 -3.042902 6 C py 174 -3.002100 7 C py 95 2.874190 4 C s 230 -1.932841 9 C s 143 -1.529057 6 C py 145 -1.454869 6 C s 158 1.445507 6 C d -2 119 -1.386925 5 C px 116 -1.359517 5 C py Vector 315 Occ=0.000000D+00 E= 3.874717D+00 MO Center= 1.8D-01, 1.9D-01, 3.2D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -4.629255 9 C s 172 4.313006 7 C s 95 3.535158 4 C s 230 -3.429381 9 C s 118 3.004629 5 C s 145 -2.745850 6 C s 334 2.647368 13 C s 231 2.473878 9 C px 173 -2.331253 7 C px 410 -2.283327 18 H s Vector 316 Occ=0.000000D+00 E= 3.889960D+00 MO Center= 5.3D-01, -1.0D-01, 5.1D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -4.718883 9 C s 172 4.477933 7 C s 230 3.130196 9 C s 173 -2.521078 7 C px 95 -2.496041 4 C s 334 -2.481086 13 C s 97 -2.073419 4 C py 231 -1.853364 9 C px 233 -1.855769 9 C pz 91 1.804804 4 C s Vector 317 Occ=0.000000D+00 E= 3.907564D+00 MO Center= 7.1D-01, 4.3D-01, 2.2D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.633607 4 C s 230 -3.319616 9 C s 97 1.743142 4 C py 410 1.751583 18 H s 118 -1.651683 5 C s 231 1.606685 9 C px 338 1.570550 13 C s 340 1.558007 13 C py 228 1.475799 9 C py 361 -1.326428 14 O s Vector 318 Occ=0.000000D+00 E= 3.937577D+00 MO Center= 1.4D+00, 5.8D-01, 4.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.247721 7 C s 145 -4.909872 6 C s 226 -4.243087 9 C s 334 3.999451 13 C s 91 -3.336361 4 C s 118 3.347292 5 C s 95 -2.420207 4 C s 228 2.237837 9 C py 120 2.204574 5 C py 146 2.034886 6 C px Vector 319 Occ=0.000000D+00 E= 3.954193D+00 MO Center= 6.6D-01, 2.2D-01, 8.7D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.664738 13 C s 118 6.802403 5 C s 145 -6.240709 6 C s 91 -6.020718 4 C s 226 -5.502741 9 C s 172 4.754665 7 C s 174 -3.500327 7 C py 92 -3.330382 4 C px 146 2.831822 6 C px 120 2.355694 5 C py Vector 320 Occ=0.000000D+00 E= 3.970443D+00 MO Center= 6.0D-01, -1.1D-01, 6.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.681548 6 C s 95 -3.056966 4 C s 172 2.632727 7 C s 123 -2.504304 5 C px 151 -2.434847 6 C py 257 2.366719 10 N s 230 -2.314050 9 C s 122 -2.096499 5 C s 145 -2.009046 6 C s 124 -1.910901 5 C py Vector 321 Occ=0.000000D+00 E= 3.999089D+00 MO Center= 7.9D-01, 5.8D-01, 3.7D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.461952 4 C s 226 -2.367999 9 C s 232 2.368350 9 C py 172 2.170811 7 C s 227 -1.929729 9 C px 149 -1.837216 6 C s 230 -1.843102 9 C s 173 -1.804469 7 C px 176 -1.515682 7 C s 231 1.411316 9 C px Vector 322 Occ=0.000000D+00 E= 4.028033D+00 MO Center= 3.1D-01, -1.6D-01, -5.9D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.798685 6 C s 118 3.608323 5 C s 145 -3.580468 6 C s 226 -3.518534 9 C s 172 3.300726 7 C s 257 -2.884534 10 N s 173 -2.708962 7 C px 91 -2.548525 4 C s 227 -2.267635 9 C px 334 2.190163 13 C s Vector 323 Occ=0.000000D+00 E= 4.036340D+00 MO Center= 2.4D-01, -1.0D+00, -3.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 4.859312 9 C s 340 -4.021910 13 C py 95 -2.681792 4 C s 149 -2.685767 6 C s 334 -2.358059 13 C s 226 2.334305 9 C s 145 2.203914 6 C s 147 2.049625 6 C py 131 1.976372 5 C d -2 162 1.972245 6 C d 2 Vector 324 Occ=0.000000D+00 E= 4.067501D+00 MO Center= -4.4D-01, 7.7D-01, -9.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.394695 4 C s 334 3.103697 13 C s 226 -2.918689 9 C s 227 2.585648 9 C px 145 -2.024088 6 C s 253 1.769483 10 N s 230 -1.482810 9 C s 149 -1.447115 6 C s 410 -1.424409 18 H s 231 1.367035 9 C px Vector 325 Occ=0.000000D+00 E= 4.091917D+00 MO Center= 2.5D-01, 2.4D-02, -8.4D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.511244 4 C s 230 -4.940585 9 C s 334 -4.158883 13 C s 118 3.356340 5 C s 231 2.710535 9 C px 257 2.546352 10 N s 340 2.527382 13 C py 227 -2.366645 9 C px 173 -2.284118 7 C px 92 -2.262004 4 C px Vector 326 Occ=0.000000D+00 E= 4.110007D+00 MO Center= 1.5D+00, -1.2D+00, 2.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.095059 4 C s 149 -2.560510 6 C s 172 2.061527 7 C s 227 -1.599511 9 C px 123 1.512293 5 C px 226 -1.425516 9 C s 118 1.280874 5 C s 173 -1.226988 7 C px 176 -1.165253 7 C s 91 -1.072757 4 C s Vector 327 Occ=0.000000D+00 E= 4.130897D+00 MO Center= 1.2D-01, 1.1D-01, -2.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.022450 13 C s 172 -2.461731 7 C s 95 2.252088 4 C s 149 -2.151852 6 C s 227 1.987220 9 C px 41 -1.575486 2 N s 173 1.522315 7 C px 239 -1.242504 9 C d -2 108 1.217786 4 C d 2 123 1.214612 5 C px Vector 328 Occ=0.000000D+00 E= 4.138561D+00 MO Center= 1.2D+00, -2.6D-01, 2.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.977370 7 C s 91 -2.910121 4 C s 145 -2.889353 6 C s 257 -2.211368 10 N s 95 -2.009768 4 C s 41 1.884855 2 N s 226 -1.867150 9 C s 231 -1.865231 9 C px 118 1.825252 5 C s 174 -1.459039 7 C py Vector 329 Occ=0.000000D+00 E= 4.144348D+00 MO Center= 1.4D+00, -6.2D-01, 2.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.198599 5 C s 390 1.106669 16 H s 92 -0.991378 4 C px 174 0.854733 7 C py 147 0.844623 6 C py 173 -0.833059 7 C px 162 -0.804319 6 C d 2 95 -0.751299 4 C s 142 -0.712411 6 C px 185 0.701601 7 C d -2 Vector 330 Occ=0.000000D+00 E= 4.167575D+00 MO Center= 6.3D-01, 1.6D-01, 1.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 -2.032614 13 C py 239 1.867839 9 C d -2 149 -1.588849 6 C s 119 1.462920 5 C px 93 -1.438820 4 C py 256 -1.318760 10 N pz 92 1.220218 4 C px 284 -1.154293 11 O s 260 -1.022191 10 N pz 307 0.978240 12 O s Vector 331 Occ=0.000000D+00 E= 4.194543D+00 MO Center= 8.0D-01, 3.5D-01, 3.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.784906 9 C s 95 -3.758874 4 C s 91 3.684727 4 C s 334 -3.364479 13 C s 172 -2.655731 7 C s 230 2.483849 9 C s 118 -2.191646 5 C s 231 -2.047423 9 C px 37 -2.021461 2 N s 337 -1.973535 13 C pz Vector 332 Occ=0.000000D+00 E= 4.219895D+00 MO Center= 7.5D-01, 5.1D-01, -5.1D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.916151 4 C s 230 2.430902 9 C s 172 2.294095 7 C s 227 -1.616436 9 C px 145 1.489791 6 C s 340 -1.490080 13 C py 118 -1.477985 5 C s 95 -1.437178 4 C s 104 1.144443 4 C d -2 93 1.108685 4 C py Vector 333 Occ=0.000000D+00 E= 4.240642D+00 MO Center= 1.2D+00, -3.2D-01, 1.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 2.710149 10 N s 118 2.136762 5 C s 119 -1.713959 5 C px 41 -1.640556 2 N s 108 -1.258537 4 C d 2 173 -1.220521 7 C px 92 -1.181036 4 C px 91 -1.146139 4 C s 226 -1.096432 9 C s 147 0.997289 6 C py Vector 334 Occ=0.000000D+00 E= 4.269943D+00 MO Center= -1.4D-01, 3.0D-01, -4.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.760342 7 C s 226 -4.855471 9 C s 91 -3.839339 4 C s 334 3.753099 13 C s 335 3.209533 13 C px 41 2.972605 2 N s 145 -2.696229 6 C s 380 2.066183 15 H s 37 -1.975843 2 N s 93 -1.935091 4 C py Vector 335 Occ=0.000000D+00 E= 4.336872D+00 MO Center= 5.4D-01, 1.9D-01, -1.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.848540 6 C s 230 -3.394146 9 C s 124 -3.274163 5 C py 95 -2.890639 4 C s 96 -2.823730 4 C px 151 -2.726215 6 C py 122 -2.652621 5 C s 150 -2.635426 6 C px 176 2.352692 7 C s 123 -2.290162 5 C px Vector 336 Occ=0.000000D+00 E= 4.359201D+00 MO Center= 9.4D-01, 3.3D-01, 4.1D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.685196 6 C s 172 -6.887594 7 C s 334 -6.221065 13 C s 226 5.675612 9 C s 118 -3.793143 5 C s 91 3.767465 4 C s 174 3.465171 7 C py 228 -2.941438 9 C py 149 2.836646 6 C s 146 -2.624152 6 C px Vector 337 Occ=0.000000D+00 E= 4.374775D+00 MO Center= 5.8D-01, 5.6D-01, 2.7D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -4.428383 6 C s 118 4.250564 5 C s 149 3.706934 6 C s 95 -3.633368 4 C s 390 2.886721 16 H s 226 -2.662456 9 C s 162 -2.640619 6 C d 2 91 -2.532276 4 C s 172 2.376875 7 C s 185 2.366044 7 C d -2 Vector 338 Occ=0.000000D+00 E= 4.400124D+00 MO Center= -5.4D-01, 4.8D-01, -9.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.879841 4 C s 230 -5.431124 9 C s 226 3.609412 9 C s 231 2.939566 9 C px 334 -2.818954 13 C s 340 2.780239 13 C py 91 2.317740 4 C s 421 -2.221128 19 H s 232 2.086018 9 C py 176 -2.031889 7 C s Vector 339 Occ=0.000000D+00 E= 4.431212D+00 MO Center= 4.4D-01, -5.8D-01, 4.3D-03, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 8.944935 5 C s 91 -6.801629 4 C s 230 -6.526544 9 C s 172 6.335564 7 C s 145 -5.966463 6 C s 149 4.822313 6 C s 226 -4.399381 9 C s 340 3.781425 13 C py 96 -3.357592 4 C px 92 -3.150463 4 C px Vector 340 Occ=0.000000D+00 E= 4.447307D+00 MO Center= 1.2D+00, -3.8D-01, 3.5D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.653385 4 C s 145 6.057904 6 C s 147 5.514378 6 C py 173 -4.755559 7 C px 174 4.248881 7 C py 119 4.206830 5 C px 118 -3.976270 5 C s 172 -3.710970 7 C s 149 3.413969 6 C s 226 -3.212692 9 C s Vector 341 Occ=0.000000D+00 E= 4.484064D+00 MO Center= -5.5D-01, -7.8D-02, 5.1D-03, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 6.926920 13 C py 93 5.083313 4 C py 91 4.640179 4 C s 147 -3.957657 6 C py 334 -3.037495 13 C s 227 2.903395 9 C px 120 -2.756636 5 C py 92 -2.728342 4 C px 173 2.699815 7 C px 119 -2.634106 5 C px Vector 342 Occ=0.000000D+00 E= 4.497836D+00 MO Center= 7.7D-01, -2.0D-01, 2.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -5.693883 6 C s 118 5.236266 5 C s 95 -4.042394 4 C s 226 -3.476216 9 C s 334 2.828724 13 C s 149 2.814135 6 C s 147 2.770499 6 C py 119 2.165206 5 C px 120 2.083027 5 C py 172 2.028100 7 C s Vector 343 Occ=0.000000D+00 E= 4.584498D+00 MO Center= -5.9D-01, 1.8D+00, 7.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.844281 4 C s 172 -2.690496 7 C s 227 1.932800 9 C px 311 -1.898689 12 O s 260 1.806294 10 N pz 252 1.796755 10 N pz 173 1.670050 7 C px 284 1.651483 11 O s 336 1.558683 13 C py 230 1.536263 9 C s Vector 344 Occ=0.000000D+00 E= 4.613556D+00 MO Center= -3.4D-01, -2.2D+00, -5.3D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.375740 6 C s 230 -4.166866 9 C s 119 3.357126 5 C px 92 3.177139 4 C px 124 -2.915917 5 C py 122 -2.795862 5 C s 97 2.698626 4 C py 96 -2.581074 4 C px 334 2.539847 13 C s 14 -2.382633 1 O s Vector 345 Occ=0.000000D+00 E= 4.651874D+00 MO Center= 2.4D-01, -6.2D-01, -6.2D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 4.620350 9 C s 145 4.485340 6 C s 118 -3.557328 5 C s 95 -2.848217 4 C s 390 -2.671041 16 H s 340 -2.609114 13 C py 91 2.300753 4 C s 338 -1.967038 13 C s 162 1.947366 6 C d 2 96 1.924397 4 C px Vector 346 Occ=0.000000D+00 E= 4.724350D+00 MO Center= 6.0D-01, 8.5D-04, 2.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.813223 4 C s 118 4.963086 5 C s 380 -2.809755 15 H s 149 -2.622837 6 C s 230 -2.574097 9 C s 340 2.168957 13 C py 145 -2.154531 6 C s 91 -1.994707 4 C s 231 1.984872 9 C px 176 -1.824436 7 C s Vector 347 Occ=0.000000D+00 E= 4.872474D+00 MO Center= -4.5D-01, 7.3D-01, 2.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.860840 9 C s 253 -2.906261 10 N s 37 1.661528 2 N s 173 1.371219 7 C px 224 1.362858 9 C py 124 1.249396 5 C py 172 -1.246823 7 C s 91 -1.139030 4 C s 149 -1.112148 6 C s 239 -1.116070 9 C d -2 Vector 348 Occ=0.000000D+00 E= 4.878207D+00 MO Center= 1.5D-01, -1.2D+00, -1.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.025446 4 C s 95 -4.479566 4 C s 226 3.737062 9 C s 118 -3.232324 5 C s 149 3.103028 6 C s 37 -2.945526 2 N s 150 -2.318852 6 C px 334 -2.270261 13 C s 145 -1.872697 6 C s 390 1.779155 16 H s Vector 349 Occ=0.000000D+00 E= 5.022968D+00 MO Center= -3.7D-01, -1.8D+00, -4.4D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 2.769402 9 C s 95 -2.287684 4 C s 37 2.071300 2 N s 338 -1.846718 13 C s 124 1.759604 5 C py 91 -1.680487 4 C s 340 -1.684574 13 C py 172 1.655307 7 C s 149 -1.499139 6 C s 97 -1.333507 4 C py Vector 350 Occ=0.000000D+00 E= 5.049068D+00 MO Center= -2.1D-01, -1.3D+00, -2.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.369913 6 C s 226 2.751963 9 C s 172 -2.529438 7 C s 149 2.068625 6 C s 124 -1.762560 5 C py 230 -1.664017 9 C s 118 -1.643291 5 C s 174 1.594804 7 C py 97 1.440533 4 C py 253 -1.200796 10 N s Vector 351 Occ=0.000000D+00 E= 5.055479D+00 MO Center= -3.7D-01, 1.4D+00, 6.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 4.813987 9 C s 95 -3.073271 4 C s 172 2.640208 7 C s 340 -2.422649 13 C py 231 -2.243774 9 C px 338 -2.063628 13 C s 149 -1.917459 6 C s 97 -1.888032 4 C py 227 -1.665289 9 C px 124 1.595509 5 C py Vector 352 Occ=0.000000D+00 E= 5.062460D+00 MO Center= -2.5D-01, -1.4D+00, -3.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.907940 5 C s 91 -1.714730 4 C s 226 1.695197 9 C s 149 1.623020 6 C s 119 -1.389884 5 C px 92 -1.332322 4 C px 124 -1.285072 5 C py 173 1.093413 7 C px 95 -1.055876 4 C s 97 0.988565 4 C py Vector 353 Occ=0.000000D+00 E= 5.121253D+00 MO Center= -4.3D-01, 1.4D+00, 5.6D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.389890 13 C s 91 -2.136307 4 C s 145 -1.805177 6 C s 228 1.697863 9 C py 227 1.591548 9 C px 174 -1.441179 7 C py 335 1.332727 13 C px 93 -1.243041 4 C py 229 1.162764 9 C pz 257 -1.127960 10 N s Vector 354 Occ=0.000000D+00 E= 5.155261D+00 MO Center= 2.4D-01, 8.3D-02, 1.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 2.656028 6 C s 91 2.606314 4 C s 334 -2.543528 13 C s 336 1.741427 13 C py 332 1.481650 13 C py 93 1.333339 4 C py 226 -1.212280 9 C s 150 1.194269 6 C px 143 -1.168000 6 C py 118 -1.118354 5 C s Vector 355 Occ=0.000000D+00 E= 5.179133D+00 MO Center= 5.0D-01, -1.1D+00, 4.1D-03, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 2.728360 5 C py 149 -2.347330 6 C s 118 -1.957307 5 C s 150 1.564202 6 C px 226 1.472119 9 C s 145 1.420342 6 C s 382 1.325134 15 H s 95 1.311673 4 C s 336 -1.277283 13 C py 230 1.219558 9 C s Vector 356 Occ=0.000000D+00 E= 5.201066D+00 MO Center= 5.9D-02, 2.1D+00, 1.1D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -2.077391 12 O s 284 1.971480 11 O s 260 1.660925 10 N pz 145 1.531093 6 C s 174 1.526022 7 C py 147 1.407031 6 C py 227 -1.380775 9 C px 173 -1.261113 7 C px 334 -1.082495 13 C s 226 1.069827 9 C s Vector 357 Occ=0.000000D+00 E= 5.212461D+00 MO Center= -4.6D-01, -2.9D+00, -8.3D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.640377 4 C s 14 1.960685 1 O s 340 1.560823 13 C py 43 1.436147 2 N py 230 -1.386841 9 C s 118 1.265410 5 C s 231 1.213114 9 C px 68 -1.187032 3 O s 91 -1.152735 4 C s 42 -1.052061 2 N px Vector 358 Occ=0.000000D+00 E= 5.223625D+00 MO Center= 7.4D-01, 1.8D+00, 7.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 2.718130 12 O s 260 -2.093085 10 N pz 284 -1.912558 11 O s 233 1.858056 9 C pz 258 -1.465008 10 N px 257 -1.285339 10 N s 179 -1.226102 7 C pz 336 -1.221353 13 C py 198 1.107529 8 O pz 194 -0.879800 8 O pz Vector 359 Occ=0.000000D+00 E= 5.233159D+00 MO Center= -1.3D+00, -2.1D+00, -6.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 3.767658 9 C s 95 -1.848128 4 C s 96 1.813011 4 C px 149 -1.722773 6 C s 97 -1.591183 4 C py 124 1.545349 5 C py 232 -1.501970 9 C py 338 -1.507651 13 C s 340 -1.331111 13 C py 231 -1.271875 9 C px Vector 360 Occ=0.000000D+00 E= 5.237690D+00 MO Center= -5.3D-01, -2.2D-01, 3.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 4.916509 9 C s 340 -3.250951 13 C py 149 -3.089119 6 C s 68 2.378414 3 O s 14 -2.126827 1 O s 124 2.111510 5 C py 42 2.071544 2 N px 95 -2.075854 4 C s 231 -1.948675 9 C px 123 1.932869 5 C px Vector 361 Occ=0.000000D+00 E= 5.251365D+00 MO Center= -6.3D-01, 1.3D-01, 3.1D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.725335 4 C s 149 -5.727150 6 C s 231 3.136345 9 C px 257 3.007288 10 N s 123 2.963060 5 C px 176 -2.708416 7 C s 230 -2.572024 9 C s 68 2.245466 3 O s 226 2.004129 9 C s 151 1.961033 6 C py Vector 362 Occ=0.000000D+00 E= 5.253428D+00 MO Center= -6.5D-01, 1.6D+00, 5.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 2.311882 9 C s 227 1.976338 9 C px 258 1.751413 10 N px 340 -1.750910 13 C py 284 1.658514 11 O s 231 -1.550653 9 C px 149 -1.295846 6 C s 95 -1.276851 4 C s 97 -1.137702 4 C py 123 1.111216 5 C px Vector 363 Occ=0.000000D+00 E= 5.267114D+00 MO Center= -3.5D-01, -3.1D-01, 1.8D-03, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -2.752803 9 C s 118 2.506242 5 C s 145 -1.996761 6 C s 172 1.719098 7 C s 14 -1.690360 1 O s 334 1.680885 13 C s 43 -1.574317 2 N py 340 -1.470554 13 C py 92 -1.449389 4 C px 97 1.240094 4 C py Vector 364 Occ=0.000000D+00 E= 5.272916D+00 MO Center= -1.9D-01, -5.9D-01, 9.7D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.705635 4 C s 149 -4.886647 6 C s 123 2.782485 5 C px 91 2.422363 4 C s 176 -2.374600 7 C s 151 1.996115 6 C py 257 -1.950916 10 N s 122 1.733391 5 C s 340 1.606174 13 C py 43 -1.551773 2 N py Vector 365 Occ=0.000000D+00 E= 5.305881D+00 MO Center= -7.9D-01, 5.9D-01, 1.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 6.609231 9 C s 149 -4.803487 6 C s 340 -4.725149 13 C py 96 2.972951 4 C px 338 -2.978867 13 C s 257 2.808374 10 N s 95 -2.786654 4 C s 41 2.671698 2 N s 232 -2.580531 9 C py 124 2.367794 5 C py Vector 366 Occ=0.000000D+00 E= 5.309137D+00 MO Center= -6.7D-01, -4.8D-01, -2.0D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.721705 4 C s 149 -3.067975 6 C s 340 3.076130 13 C py 226 -2.899736 9 C s 230 -2.866577 9 C s 41 2.334180 2 N s 176 -2.158712 7 C s 233 1.899028 9 C pz 68 -1.817412 3 O s 37 -1.783160 2 N s Vector 367 Occ=0.000000D+00 E= 5.330426D+00 MO Center= 1.4D-01, -3.7D-01, 4.2D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.240692 4 C s 230 -5.807824 9 C s 340 4.036909 13 C py 231 2.969506 9 C px 338 2.310220 13 C s 115 1.907092 5 C px 143 1.744346 6 C py 145 1.731041 6 C s 233 1.729933 9 C pz 257 1.685194 10 N s Vector 368 Occ=0.000000D+00 E= 5.417427D+00 MO Center= -8.0D-01, 2.1D-01, -1.5D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 -2.525202 13 C py 68 2.380251 3 O s 336 2.061061 13 C py 42 1.857928 2 N px 172 -1.843393 7 C s 41 -1.705444 2 N s 145 1.584784 6 C s 91 1.426827 4 C s 227 1.303109 9 C px 341 -1.296195 13 C pz Vector 369 Occ=0.000000D+00 E= 5.582161D+00 MO Center= -6.2D-01, 1.5D+00, 5.0D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.093699 5 C s 145 -1.880634 6 C s 257 1.534454 10 N s 334 1.506299 13 C s 41 -1.219713 2 N s 268 -1.144711 10 N d 0 307 1.134770 12 O s 267 -1.127502 10 N d -1 336 1.099289 13 C py 149 -0.992281 6 C s Vector 370 Occ=0.000000D+00 E= 5.592110D+00 MO Center= -6.9D-01, 1.9D+00, 8.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.980374 10 N s 149 -3.433243 6 C s 226 -2.072714 9 C s 97 -1.951045 4 C py 41 -1.850671 2 N s 230 1.848804 9 C s 334 1.697778 13 C s 124 1.674779 5 C py 123 1.424582 5 C px 280 1.427778 11 O s Vector 371 Occ=0.000000D+00 E= 5.625934D+00 MO Center= -8.9D-01, -2.3D+00, -7.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.516430 2 N s 50 2.051196 2 N d -2 39 2.021164 2 N py 93 1.956654 4 C py 96 1.678197 4 C px 38 1.442226 2 N px 149 -1.448211 6 C s 10 1.342493 1 O s 104 -1.297179 4 C d -2 334 -1.252401 13 C s Vector 372 Occ=0.000000D+00 E= 5.675264D+00 MO Center= -6.4D-01, -1.7D+00, -6.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.799401 13 C s 54 2.187014 2 N d 2 230 -2.113406 9 C s 108 1.782691 4 C d 2 95 1.464914 4 C s 14 -1.340016 1 O s 340 1.325499 13 C py 104 1.307672 4 C d -2 91 -1.257459 4 C s 64 -1.111367 3 O s Vector 373 Occ=0.000000D+00 E= 5.711925D+00 MO Center= -7.9D-01, 2.1D-01, -1.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.738327 6 C s 361 1.990034 14 O s 95 -1.821954 4 C s 226 -1.667758 9 C s 341 -1.568458 13 C pz 97 1.533169 4 C py 124 -1.497023 5 C py 365 -1.490926 14 O s 360 1.458870 14 O pz 96 -1.246243 4 C px Vector 374 Occ=0.000000D+00 E= 5.794608D+00 MO Center= 1.9D+00, 1.7D+00, 8.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 3.491755 8 O s 173 2.544047 7 C px 227 2.511463 9 C px 91 -2.193489 4 C s 257 2.139345 10 N s 147 -2.055444 6 C py 334 1.978132 13 C s 185 -1.931630 7 C d -2 174 -1.840359 7 C py 197 -1.721157 8 O py Vector 375 Occ=0.000000D+00 E= 6.119326D+00 MO Center= -8.2D-01, 2.0D+00, 8.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.367246 10 N s 253 -2.903141 10 N s 311 -1.846114 12 O s 280 1.710353 11 O s 230 -1.680579 9 C s 307 1.572293 12 O s 284 -1.165362 11 O s 306 -1.145665 12 O pz 37 -0.968591 2 N s 251 -0.934413 10 N py Vector 376 Occ=0.000000D+00 E= 6.154852D+00 MO Center= -8.9D-01, -2.1D+00, -7.4D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.029773 4 C s 41 -3.795116 2 N s 149 -3.797601 6 C s 37 3.193135 2 N s 91 -2.898806 4 C s 230 -2.620350 9 C s 340 2.481783 13 C py 231 2.095254 9 C px 176 -2.016594 7 C s 64 -1.984365 3 O s Vector 377 Occ=0.000000D+00 E= 6.208997D+00 MO Center= -8.0D-01, 2.0D-01, -1.5D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 2.046092 13 C py 420 -1.432062 19 H s 359 1.392472 14 O py 91 1.306440 4 C s 145 -1.202069 6 C s 358 -1.121205 14 O px 93 1.030784 4 C py 361 0.985254 14 O s 174 -0.921110 7 C py 335 -0.906829 13 C px Vector 378 Occ=0.000000D+00 E= 6.306044D+00 MO Center= 2.1D+00, 1.7D+00, 8.6D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.275160 6 C s 196 1.874007 8 O px 230 -1.872774 9 C s 185 1.689502 7 C d -2 162 -1.496795 6 C d 2 390 1.394090 16 H s 123 -1.293053 5 C px 170 1.271768 7 C py 257 -1.274619 10 N s 151 -1.104116 6 C py Vector 379 Occ=0.000000D+00 E= 6.486771D+00 MO Center= -9.8D-01, -2.5D+00, -7.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -2.891441 3 O s 10 2.815526 1 O s 14 -2.260915 1 O s 68 2.086654 3 O s 34 -1.920376 2 N px 38 -1.651347 2 N px 42 1.649585 2 N px 61 -1.409682 3 O px 334 1.322551 13 C s 35 1.240280 2 N py Vector 380 Occ=0.000000D+00 E= 6.494332D+00 MO Center= -9.0D-01, 2.0D+00, 8.5D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 2.843272 11 O s 307 -2.840786 12 O s 252 2.020453 10 N pz 311 1.953897 12 O s 284 -1.776904 11 O s 256 1.628020 10 N pz 306 1.387926 12 O pz 260 -1.351507 10 N pz 250 1.107102 10 N px 277 0.962858 11 O px Vector 381 Occ=0.000000D+00 E= 6.922633D+00 MO Center= -7.1D-01, -3.0D+00, -8.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.469145 6 C s 95 -1.031526 4 C s 41 0.843434 2 N s 21 -0.815530 1 O d 1 123 -0.802145 5 C px 151 -0.680920 6 C py 122 -0.633170 5 C s 73 -0.559064 3 O d -1 145 0.533813 6 C s 93 0.510310 4 C py Vector 382 Occ=0.000000D+00 E= 6.941207D+00 MO Center= -6.9D-01, 2.1D+00, 1.5D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 1.158214 9 C s 319 -0.878292 12 O d 2 91 -0.659273 4 C s 145 -0.602904 6 C s 174 -0.583715 7 C py 173 0.551724 7 C px 149 -0.529200 6 C s 147 -0.521235 6 C py 230 0.513370 9 C s 336 -0.481959 13 C py Vector 383 Occ=0.000000D+00 E= 6.959194D+00 MO Center= -1.3D+00, -2.3D+00, -6.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 1.339714 9 C s 92 0.926185 4 C px 334 0.844358 13 C s 73 -0.817162 3 O d -1 95 -0.776305 4 C s 231 -0.769479 9 C px 93 -0.753972 4 C py 336 -0.636291 13 C py 232 -0.574600 9 C py 38 -0.517067 2 N px Vector 384 Occ=0.000000D+00 E= 6.992884D+00 MO Center= -9.6D-01, 3.6D-01, 6.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.977747 4 C s 41 0.969593 2 N s 230 -0.870766 9 C s 280 0.762591 11 O s 315 0.732383 12 O d -2 257 0.726440 10 N s 92 0.694343 4 C px 336 -0.641451 13 C py 229 -0.608872 9 C pz 256 0.592843 10 N pz Vector 385 Occ=0.000000D+00 E= 6.996079D+00 MO Center= -5.6D-01, 2.7D-01, 6.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.578064 10 N s 91 0.887435 4 C s 335 -0.827573 13 C px 118 -0.780325 5 C s 280 0.752319 11 O s 147 -0.744157 6 C py 41 -0.712030 2 N s 315 0.714893 12 O d -2 95 -0.642772 4 C s 256 0.628323 10 N pz Vector 386 Occ=0.000000D+00 E= 7.000144D+00 MO Center= -9.4D-01, 1.1D+00, 8.3D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 1.603968 13 C py 257 1.551342 10 N s 227 1.325212 9 C px 95 1.242877 4 C s 93 1.222619 4 C py 149 -1.124409 6 C s 334 -1.080229 13 C s 92 -0.918232 4 C px 172 -0.879573 7 C s 118 0.856007 5 C s Vector 387 Occ=0.000000D+00 E= 7.015909D+00 MO Center= -9.9D-01, 1.1D+00, -1.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -1.320791 5 C s 95 1.271779 4 C s 93 -1.038937 4 C py 336 -0.990317 13 C py 257 0.957216 10 N s 145 0.888413 6 C s 256 -0.842185 10 N pz 38 -0.813479 2 N px 230 -0.815277 9 C s 307 0.817346 12 O s Vector 388 Occ=0.000000D+00 E= 7.031131D+00 MO Center= -1.5D+00, -1.5D+00, -4.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 1.900037 13 C py 95 1.442040 4 C s 227 1.342000 9 C px 91 1.332252 4 C s 10 1.163866 1 O s 118 -1.087287 5 C s 172 -1.084697 7 C s 145 0.993196 6 C s 120 -0.938587 5 C py 230 -0.882709 9 C s Vector 389 Occ=0.000000D+00 E= 7.051843D+00 MO Center= 1.9D+00, 1.9D+00, 8.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.271519 7 C s 145 -1.047589 6 C s 91 -0.746137 4 C s 95 -0.726965 4 C s 210 0.714744 8 O d 1 208 0.688558 8 O d -1 227 -0.676305 9 C px 118 0.664927 5 C s 257 -0.635157 10 N s 334 0.587137 13 C s Vector 390 Occ=0.000000D+00 E= 7.113277D+00 MO Center= -5.5D-01, -2.1D+00, -5.7D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.590920 4 C s 91 1.266338 4 C s 230 -1.072470 9 C s 334 -0.868672 13 C s 231 0.758456 9 C px 75 -0.682507 3 O d 1 19 -0.640894 1 O d -1 149 -0.623643 6 C s 232 0.579439 9 C py 176 -0.553489 7 C s Vector 391 Occ=0.000000D+00 E= 7.117563D+00 MO Center= 1.5D+00, 1.0D+00, 4.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.055805 13 C s 91 -0.891221 4 C s 208 0.688396 8 O d -1 253 -0.652631 10 N s 228 0.608246 9 C py 227 -0.566740 9 C px 210 -0.506457 8 O d 1 209 0.479886 8 O d 0 335 0.469914 13 C px 213 -0.456747 8 O d -1 Vector 392 Occ=0.000000D+00 E= 7.146478D+00 MO Center= -8.6D-01, 1.2D+00, 6.8D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.224798 9 C s 334 -1.358130 13 C s 336 -1.218685 13 C py 172 -0.923049 7 C s 228 -0.754035 9 C py 230 -0.680163 9 C s 91 -0.662450 4 C s 292 0.606565 11 O d 2 95 0.567655 4 C s 257 0.532725 10 N s Vector 393 Occ=0.000000D+00 E= 7.152955D+00 MO Center= -9.2D-01, -7.2D-01, -4.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 1.306163 9 C s 118 -0.962750 5 C s 336 -0.734942 13 C py 93 -0.630912 4 C py 257 0.621681 10 N s 75 0.614185 3 O d 1 337 -0.566176 13 C pz 373 -0.539299 14 O d 2 410 0.521656 18 H s 40 -0.471413 2 N pz Vector 394 Occ=0.000000D+00 E= 7.167191D+00 MO Center= -1.0D+00, 8.1D-02, -7.3D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 2.139918 4 C px 118 -1.994913 5 C s 336 -1.898006 13 C py 93 -1.593818 4 C py 119 1.421705 5 C px 174 0.984007 7 C py 227 -0.965470 9 C px 145 0.899231 6 C s 147 0.874536 6 C py 334 0.861088 13 C s Vector 395 Occ=0.000000D+00 E= 7.171000D+00 MO Center= -1.0D+00, 1.8D+00, 1.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.101105 13 C s 227 1.703321 9 C px 336 1.020471 13 C py 229 0.882168 9 C pz 172 -0.862000 7 C s 173 0.783396 7 C px 228 0.783212 9 C py 226 -0.732539 9 C s 95 -0.709161 4 C s 174 -0.692364 7 C py Vector 396 Occ=0.000000D+00 E= 7.201679D+00 MO Center= -1.0D+00, -5.5D-01, -2.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -0.651673 13 C s 38 0.621041 2 N px 230 -0.594159 9 C s 72 -0.557603 3 O d -2 256 -0.557134 10 N pz 93 0.512099 4 C py 226 0.511413 9 C s 91 0.489381 4 C s 39 -0.437933 2 N py 95 0.434439 4 C s Vector 397 Occ=0.000000D+00 E= 7.229033D+00 MO Center= -9.0D-01, -6.9D-02, -2.6D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.702268 13 C s 118 -1.425071 5 C s 92 1.026424 4 C px 172 -1.016963 7 C s 335 0.823074 13 C px 93 -0.810728 4 C py 227 0.752981 9 C px 149 -0.721963 6 C s 119 0.655964 5 C px 230 0.644813 9 C s Vector 398 Occ=0.000000D+00 E= 7.287299D+00 MO Center= -4.7D-01, 9.5D-02, -1.1D+00, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.312817 7 C s 226 -2.773271 9 C s 336 1.815302 13 C py 118 1.509349 5 C s 145 -1.375989 6 C s 199 -0.987124 8 O s 92 -0.941634 4 C px 284 -0.928117 11 O s 335 0.909493 13 C px 93 0.904566 4 C py Vector 399 Occ=0.000000D+00 E= 7.307222D+00 MO Center= 5.4D-01, 1.1D+00, 2.6D-03, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.623721 7 C s 145 -2.198019 6 C s 199 -2.024655 8 O s 118 1.538725 5 C s 201 1.207169 8 O py 203 -1.183556 8 O s 92 -1.164469 4 C px 226 -1.100775 9 C s 365 1.038411 14 O s 361 0.999715 14 O s Vector 400 Occ=0.000000D+00 E= 7.313563D+00 MO Center= 3.8D-01, 1.1D+00, -1.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.632893 7 C s 145 -2.367750 6 C s 199 -2.102624 8 O s 201 1.163524 8 O py 400 1.029831 17 H s 227 -1.020198 9 C px 95 -0.985108 4 C s 149 0.987308 6 C s 361 -0.931983 14 O s 203 -0.904127 8 O s Vector 401 Occ=0.000000D+00 E= 7.353791D+00 MO Center= -9.9D-01, 1.9D+00, 1.5D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 1.863449 9 C s 253 -1.816223 10 N s 257 -1.421306 10 N s 91 -1.401184 4 C s 361 1.343275 14 O s 173 1.239206 7 C px 365 1.156176 14 O s 227 1.053943 9 C px 172 -0.902210 7 C s 284 0.897376 11 O s Vector 402 Occ=0.000000D+00 E= 7.361401D+00 MO Center= -9.6D-01, -1.9D+00, -9.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.998682 4 C s 37 -2.645962 2 N s 41 -2.150872 2 N s 172 -1.802279 7 C s 336 1.600813 13 C py 39 -1.518965 2 N py 92 -1.381143 4 C px 199 1.053322 8 O s 93 -1.024875 4 C py 226 -0.999277 9 C s Vector 403 Occ=0.000000D+00 E= 7.407305D+00 MO Center= -7.7D-01, 3.4D-01, -1.2D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.889719 13 C s 361 -1.671459 14 O s 365 -1.457962 14 O s 253 -1.089233 10 N s 149 1.057258 6 C s 68 -0.979997 3 O s 227 0.976467 9 C px 173 0.872571 7 C px 172 -0.850577 7 C s 337 -0.853553 13 C pz Vector 404 Occ=0.000000D+00 E= 7.444122D+00 MO Center= -4.7D-01, -2.4D+00, -5.4D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 3.752975 2 N s 14 -2.690325 1 O s 10 -2.383460 1 O s 39 -1.686852 2 N py 149 1.606052 6 C s 12 -1.489697 1 O py 95 -1.383486 4 C s 43 -1.158898 2 N py 42 1.141989 2 N px 253 1.067440 10 N s Vector 405 Occ=0.000000D+00 E= 7.452570D+00 MO Center= -7.8D-01, 9.2D-02, 3.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -3.027335 3 O s 284 2.952742 11 O s 14 2.826615 1 O s 311 -2.795347 12 O s 260 2.155213 10 N pz 256 2.090141 10 N pz 42 -2.068052 2 N px 230 2.012552 9 C s 38 -1.867034 2 N px 334 1.870350 13 C s Vector 406 Occ=0.000000D+00 E= 7.459338D+00 MO Center= 5.1D-01, 1.3D+00, 5.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 2.322205 12 O s 284 -1.934258 11 O s 256 -1.654404 10 N pz 37 1.585072 2 N s 260 -1.535807 10 N pz 149 1.382060 6 C s 95 -1.227433 4 C s 189 -1.177267 7 C d 2 64 -1.147810 3 O s 199 -1.133443 8 O s Vector 407 Occ=0.000000D+00 E= 7.462102D+00 MO Center= -1.2D-01, -3.8D-02, -8.3D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.372744 3 O s 37 -2.004546 2 N s 64 1.859318 3 O s 230 1.848517 9 C s 38 1.792645 2 N px 14 -1.707004 1 O s 118 1.496288 5 C s 42 1.408118 2 N px 65 1.410132 3 O px 231 -1.348389 9 C px Vector 408 Occ=0.000000D+00 E= 7.470508D+00 MO Center= -1.2D+00, 2.1D+00, 3.6D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 3.803116 10 N s 280 -2.437052 11 O s 284 -2.341481 11 O s 230 1.942688 9 C s 257 -1.949004 10 N s 226 1.633470 9 C s 231 -1.493173 9 C px 254 -1.456386 10 N px 260 -1.374646 10 N pz 311 1.316949 12 O s Vector 409 Occ=0.000000D+00 E= 7.634107D+00 MO Center= 2.2D+00, 2.0D+00, 9.1D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 174 -2.238092 7 C py 95 2.198636 4 C s 145 -2.206733 6 C s 200 -2.066414 8 O px 400 2.066191 17 H s 230 -1.941178 9 C s 203 1.589540 8 O s 231 1.460900 9 C px 340 1.345546 13 C py 178 -1.203587 7 C py Vector 410 Occ=0.000000D+00 E= 7.691308D+00 MO Center= -7.7D-01, 3.7D-01, -1.8D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 2.072089 14 O s 420 2.056419 19 H s 334 -1.814335 13 C s 231 1.792855 9 C px 95 1.739072 4 C s 230 -1.634336 9 C s 363 -1.401484 14 O py 257 1.197304 10 N s 362 1.174931 14 O px 364 1.167103 14 O pz Vector 411 Occ=0.000000D+00 E= 2.392732D+01 MO Center= 1.0D+00, -4.2D-01, 1.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 1.112778 4 C s 95 1.027927 4 C s 82 -1.020950 4 C s 137 1.007403 6 C s 164 1.008091 7 C s 110 0.987290 5 C s 41 -0.936360 2 N s 136 -0.925597 6 C s 163 -0.922757 7 C s 109 -0.905722 5 C s Vector 412 Occ=0.000000D+00 E= 2.414119D+01 MO Center= 8.0D-01, -3.7D-01, 6.9D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.525089 13 C s 149 -1.106094 6 C s 326 1.070657 13 C s 137 1.061466 6 C s 110 -0.978693 5 C s 325 -0.973936 13 C s 91 -0.968533 4 C s 136 -0.967324 6 C s 226 -0.906521 9 C s 109 0.890776 5 C s Vector 413 Occ=0.000000D+00 E= 2.421794D+01 MO Center= 2.8D-01, 6.2D-01, 1.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 1.894267 9 C s 217 -1.719937 9 C s 83 -0.866602 4 C s 222 -0.821454 9 C s 82 0.786067 4 C s 172 -0.772024 7 C s 226 0.746437 9 C s 173 0.667013 7 C px 257 -0.660042 10 N s 164 -0.656188 7 C s Vector 414 Occ=0.000000D+00 E= 2.426448D+01 MO Center= 2.7D-01, -3.9D-01, -1.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 326 1.620516 13 C s 325 -1.466237 13 C s 110 1.220867 5 C s 109 -1.106457 5 C s 93 -0.861174 4 C py 334 0.864507 13 C s 257 -0.757067 10 N s 335 0.748996 13 C px 330 -0.737503 13 C s 120 0.679318 5 C py Vector 415 Occ=0.000000D+00 E= 2.440585D+01 MO Center= 1.2D+00, -8.6D-02, 2.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 164 1.533759 7 C s 163 -1.379031 7 C s 83 -1.099522 4 C s 82 0.990280 4 C s 137 -0.994661 6 C s 136 0.898380 6 C s 168 -0.768690 7 C s 118 0.609800 5 C s 110 0.602201 5 C s 146 0.569103 6 C px Vector 416 Occ=0.000000D+00 E= 2.450202D+01 MO Center= 8.9D-01, -6.4D-01, 5.5D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 137 1.240910 6 C s 110 1.110106 5 C s 136 -1.114393 6 C s 83 -1.016200 4 C s 109 -0.996329 5 C s 326 -0.948434 13 C s 82 0.912142 4 C s 325 0.849613 13 C s 141 -0.752043 6 C s 334 0.708661 13 C s Vector 417 Occ=0.000000D+00 E= 3.580872D+01 MO Center= -6.6D-01, 1.9D+00, 7.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 245 -2.239893 10 N s 244 2.093828 10 N s 230 -1.133994 9 C s 340 0.616425 13 C py 249 0.567951 10 N s 95 0.557595 4 C s 149 0.555612 6 C s 29 -0.526808 2 N s 232 0.528250 9 C py 228 0.499440 9 C py Vector 418 Occ=0.000000D+00 E= 3.581845D+01 MO Center= -7.5D-01, -2.2D+00, -6.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 -2.241475 2 N s 28 2.094071 2 N s 95 -0.838017 4 C s 93 -0.762180 4 C py 41 -0.691647 2 N s 118 0.663147 5 C s 149 0.629306 6 C s 33 0.594448 2 N s 245 0.526790 10 N s 92 -0.523209 4 C px Vector 419 Occ=0.000000D+00 E= 5.022810D+01 MO Center= -1.0D+00, -1.0D+00, -3.0D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.476662 2 N s 56 1.375103 3 O s 55 -1.317036 3 O s 2 1.283107 1 O s 1 -1.228968 1 O s 272 0.989187 11 O s 271 -0.947546 11 O s 257 0.868055 10 N s 299 0.865121 12 O s 298 -0.828762 12 O s Vector 420 Occ=0.000000D+00 E= 5.023794D+01 MO Center= -9.7D-01, 5.2D-01, 3.2D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.687812 10 N s 272 1.336363 11 O s 41 -1.325591 2 N s 299 1.297530 12 O s 271 -1.279802 11 O s 298 -1.242698 12 O s 2 -1.035916 1 O s 1 0.991966 1 O s 56 -0.927440 3 O s 55 0.888063 3 O s Vector 421 Occ=0.000000D+00 E= 5.026773D+01 MO Center= 2.1D+00, 1.9D+00, 9.0D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 -2.303632 8 O s 190 2.202372 8 O s 199 -1.034907 8 O s 174 0.878598 7 C py 145 0.863888 6 C s 118 -0.790136 5 C s 173 0.575397 7 C px 334 -0.565379 13 C s 146 -0.562428 6 C px 226 0.501812 9 C s Vector 422 Occ=0.000000D+00 E= 5.030873D+01 MO Center= -8.7D-01, 2.1D+00, 8.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 299 -1.706850 12 O s 298 1.631945 12 O s 272 1.362247 11 O s 271 -1.302373 11 O s 353 -0.823344 14 O s 334 0.790800 13 C s 352 0.787595 14 O s 311 0.633842 12 O s 307 -0.605077 12 O s 284 -0.531643 11 O s Vector 423 Occ=0.000000D+00 E= 5.031691D+01 MO Center= -1.0D+00, -2.8D+00, -8.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 -1.652413 1 O s 56 1.634332 3 O s 1 1.579329 1 O s 55 -1.561994 3 O s 14 0.729301 1 O s 68 -0.685294 3 O s 64 0.635892 3 O s 10 -0.626469 1 O s 42 -0.547317 2 N px 38 0.516406 2 N px Vector 424 Occ=0.000000D+00 E= 5.033470D+01 MO Center= -9.0D-01, 6.6D-01, -1.5D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 353 -2.140072 14 O s 352 2.045868 14 O s 361 -0.951622 14 O s 272 -0.881370 11 O s 271 0.842107 11 O s 334 0.737919 13 C s 337 -0.416352 13 C pz 357 0.379451 14 O s 280 -0.346439 11 O s 364 -0.339846 14 O pz center of mass -------------- x = -0.04569503 y = 0.00318078 z = -0.00237230 moments of inertia (a.u.) ------------------ 3476.795759625602 -205.161564706831 -375.221633896620 -205.161564706831 1910.631551365099 -867.304370920564 -375.221633896620 -867.304370920564 4018.848793910805 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -52.000000 -52.000000 103.000000 1 1 0 0 1.799603 0.899801 0.899801 -0.000000 1 0 1 0 0.055607 0.027804 0.027804 -0.000000 1 0 0 1 0.435883 0.217942 0.217942 -0.000000 2 2 0 0 -61.922181 -362.166711 -362.166711 662.411241 2 1 1 0 -1.193551 -49.910262 -49.910262 98.626973 2 1 0 1 1.662571 -101.127107 -101.127107 203.916786 2 0 2 0 -90.080182 -752.707411 -752.707411 1415.334641 2 0 1 1 -11.049327 -221.747105 -221.747105 432.444883 2 0 0 2 -70.372572 -211.245654 -211.245654 352.118736 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 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: 428 number of shells: 184 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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: 911 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=pbe0 formula=C6H5N2O6 charge=-1 mult=1 charge = -1.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.292882 -6.694827 -1.868441 0.011713 -0.005308 -0.001236 2 N -1.423676 -4.701261 -1.395840 -0.006533 -0.013391 -0.009770 3 O -3.748946 -4.457108 -1.399317 -0.012443 0.008338 0.005286 4 C 0.066751 -2.508725 -0.704540 0.026453 0.011834 0.006463 5 C 2.436978 -2.870097 0.146952 -0.032838 -0.032349 -0.013101 6 C 3.925553 -0.712824 0.957455 -0.007611 0.060986 0.010338 7 C 2.901548 1.607022 1.112318 0.054742 -0.047757 0.004110 8 O 4.258220 3.707736 1.805980 -0.007837 0.009683 -0.004642 9 C 0.294350 2.027449 0.403217 -0.020977 0.009163 -0.029658 10 N -1.233248 3.968556 1.530288 -0.027550 0.023925 0.007557 11 O -2.887174 4.900116 0.160860 0.006041 -0.001383 -0.011030 12 O -0.902565 4.459337 3.789455 0.005726 -0.014566 0.009446 13 C -1.249122 0.000718 -0.852203 -0.014449 -0.013287 0.004940 14 O -1.543371 0.650689 -3.464334 0.018562 -0.002067 0.014878 15 H 3.314850 -4.724769 0.267384 0.006539 -0.002732 0.003966 16 H 5.891492 -1.062669 1.435575 0.000514 -0.003140 0.001031 17 H 5.959144 3.213592 2.301579 0.014772 0.000432 0.003991 18 H -3.127660 -0.124099 0.018129 -0.002336 0.000291 0.001708 19 H -2.761979 2.038088 -3.536616 -0.012488 0.011329 -0.004278 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.02 | 22.09 | ---------------------------------------- | WALL | 0.02 | 24.51 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- @ 0 -791.73756519 0.0D+00 0.04006 0.00847 0.00000 0.00000 144.4 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 1.23836 0.01043 2 Stretch 2 3 1.23725 0.01324 3 Stretch 2 4 1.44984 0.01369 4 Stretch 4 5 1.34640 -0.00922 5 Stretch 4 13 1.50147 0.00716 6 Stretch 5 6 1.45178 0.03481 7 Stretch 5 15 1.08771 0.00549 8 Stretch 6 7 1.34439 -0.03477 9 Stretch 6 16 1.08654 0.00127 10 Stretch 7 8 1.37329 0.01164 11 Stretch 7 9 1.44699 0.04006 12 Stretch 8 17 0.97330 0.01462 13 Stretch 9 10 1.43677 0.01706 14 Stretch 9 13 1.50290 -0.00143 15 Stretch 10 11 1.23861 0.00163 16 Stretch 10 12 1.23584 0.00689 17 Stretch 13 14 1.43291 -0.00866 18 Stretch 13 18 1.09758 0.00281 19 Stretch 14 19 0.97792 0.01691 20 Bend 1 2 3 124.69643 0.00651 21 Bend 1 2 4 118.02292 -0.00291 22 Bend 2 4 5 118.52544 -0.00076 23 Bend 2 4 13 116.25402 -0.00194 24 Bend 3 2 4 117.24687 -0.00366 25 Bend 4 5 6 119.51478 -0.00098 26 Bend 4 5 15 123.06767 0.00361 27 Bend 4 13 9 110.86092 0.00060 28 Bend 4 13 14 108.23367 0.00318 29 Bend 4 13 18 110.18023 -0.00026 30 Bend 5 4 13 125.10415 0.00269 31 Bend 5 6 7 121.15378 0.00461 32 Bend 5 6 16 117.02164 -0.00380 33 Bend 6 5 15 117.41743 -0.00263 34 Bend 6 7 8 123.00739 0.00376 35 Bend 6 7 9 120.59093 -0.00289 36 Bend 7 6 16 121.82426 -0.00081 37 Bend 7 8 17 109.75489 0.00434 38 Bend 7 9 10 122.59712 0.00594 39 Bend 7 9 13 121.53947 -0.00384 40 Bend 8 7 9 116.31508 -0.00086 41 Bend 9 10 11 116.05490 -0.00291 42 Bend 9 10 12 118.17327 -0.00773 43 Bend 9 13 14 108.31132 -0.00677 44 Bend 9 13 18 110.46738 0.00163 45 Bend 10 9 13 112.82488 -0.00283 46 Bend 11 10 12 125.61846 0.01048 47 Bend 13 14 19 106.83379 0.00338 48 Bend 14 13 18 108.71207 0.00156 49 Torsion 1 2 4 5 -20.19412 -0.00021 50 Torsion 1 2 4 13 163.52645 -0.00013 51 Torsion 2 4 5 6 -177.25362 -0.00195 52 Torsion 2 4 5 15 2.62017 -0.00095 53 Torsion 2 4 13 9 168.33011 0.00223 54 Torsion 2 4 13 14 -73.01478 -0.00372 55 Torsion 2 4 13 18 45.73224 -0.00007 56 Torsion 3 2 4 5 157.79238 -0.00186 57 Torsion 3 2 4 13 -18.48704 -0.00178 58 Torsion 4 5 6 7 6.69594 0.00044 59 Torsion 4 5 6 16 -173.50685 0.00077 60 Torsion 4 13 9 7 12.36422 -0.00143 61 Torsion 4 13 9 10 -148.39020 -0.00041 62 Torsion 4 13 14 19 165.77884 0.00057 63 Torsion 5 4 13 9 -7.67376 0.00248 64 Torsion 5 4 13 14 110.98135 -0.00347 65 Torsion 5 4 13 18 -130.27163 0.00018 66 Torsion 5 6 7 8 -178.24444 0.00120 67 Torsion 5 6 7 9 -1.75451 0.00131 68 Torsion 6 5 4 13 -1.33284 -0.00224 69 Torsion 6 7 8 17 -5.37756 0.00039 70 Torsion 6 7 9 10 150.42761 -0.00342 71 Torsion 6 7 9 13 -8.43469 -0.00036 72 Torsion 7 6 5 15 -173.18491 -0.00051 73 Torsion 7 9 10 11 149.18658 -0.00159 74 Torsion 7 9 10 12 -35.05968 -0.00334 75 Torsion 7 9 13 14 -106.24392 -0.00150 76 Torsion 7 9 13 18 134.79523 -0.00023 77 Torsion 8 7 6 16 1.96817 0.00087 78 Torsion 8 7 9 10 -32.85598 -0.00315 79 Torsion 8 7 9 13 168.28171 -0.00010 80 Torsion 9 7 6 16 178.45810 0.00097 81 Torsion 9 7 8 17 177.99314 0.00037 82 Torsion 9 13 14 19 -73.95974 -0.00077 83 Torsion 10 9 13 14 93.00165 -0.00048 84 Torsion 10 9 13 18 -25.95919 0.00079 85 Torsion 11 10 9 13 -50.29186 -0.00480 86 Torsion 12 10 9 13 125.46188 -0.00655 87 Torsion 13 4 5 15 178.54096 -0.00124 88 Torsion 15 5 6 16 6.61230 -0.00019 89 Torsion 18 13 14 19 46.10471 -0.00185 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 27 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 27 5s4p2d O 6-311++G(2d,2p) 11 27 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 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: 428 number of shells: 184 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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: 911 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 4 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 8.67779E-07 Largest S eigenvalue : 8.93679E-06 !! The overlap matrix has 4 vectors deemed linearly dependent with eigenvalues: 8.68D-07 1.74D-06 2.86D-06 8.94D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Time after variat. SCF: 147.5 Time prior to 1st pass: 147.5 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62248746 Stack Space remaining (MW): 62.26 62256420 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -791.7333220674 -1.72D+03 3.09D-03 1.06D-01 155.1 d= 0,ls=0.0,diis 2 -791.7506221895 -1.73D-02 5.62D-04 9.66D-03 162.6 d= 0,ls=0.0,diis 3 -791.7496593623 9.63D-04 3.60D-04 2.15D-02 170.1 d= 0,ls=0.0,diis 4 -791.7516425713 -1.98D-03 8.55D-05 5.87D-04 177.7 d= 0,ls=0.0,diis 5 -791.7516771218 -3.46D-05 3.96D-05 2.57D-04 185.2 d= 0,ls=0.0,diis 6 -791.7517003680 -2.32D-05 1.43D-05 2.22D-05 192.9 d= 0,ls=0.0,diis 7 -791.7517024352 -2.07D-06 6.33D-06 2.62D-06 200.5 d= 0,ls=0.0,diis 8 -791.7517027521 -3.17D-07 2.18D-06 2.71D-07 208.3 Total DFT energy = -791.751702752080 One electron energy = -2939.473847650339 Coulomb energy = 1320.426897773835 Exchange-Corr. energy = -99.193220782655 Nuclear repulsion energy = 926.488467907079 Numeric. integr. density = 103.999996434558 Total iterative time = 60.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.913029D+01 MO Center= 2.2D+00, 1.9D+00, 1.0D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.551687 8 O s 191 0.469514 8 O s Vector 2 Occ=2.000000D+00 E=-1.908293D+01 MO Center= -2.0D+00, -2.4D+00, -7.6D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.551661 3 O s 56 0.469582 3 O s 41 -0.025453 2 N s Vector 3 Occ=2.000000D+00 E=-1.908020D+01 MO Center= -1.6D-01, -3.5D+00, -9.7D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.551663 1 O s 2 0.469582 1 O s 41 -0.027120 2 N s Vector 4 Occ=2.000000D+00 E=-1.908003D+01 MO Center= -4.3D-01, 2.5D+00, 1.9D+00, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.540271 12 O s 299 0.459885 12 O s 271 -0.111566 11 O s 272 -0.094931 11 O s Vector 5 Occ=2.000000D+00 E=-1.907997D+01 MO Center= -1.5D+00, 2.6D+00, 2.3D-01, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.540273 11 O s 272 0.459903 11 O s 298 0.111568 12 O s 299 0.095006 12 O s 257 -0.026443 10 N s Vector 6 Occ=2.000000D+00 E=-1.906521D+01 MO Center= -8.5D-01, 2.8D-01, -1.9D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 0.551688 14 O s 353 0.469533 14 O s Vector 7 Occ=2.000000D+00 E=-1.446916D+01 MO Center= -7.4D-01, -2.5D+00, -7.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.557902 2 N s 29 0.465535 2 N s Vector 8 Occ=2.000000D+00 E=-1.446503D+01 MO Center= -5.9D-01, 2.1D+00, 8.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 0.557900 10 N s 245 0.465570 10 N s Vector 9 Occ=2.000000D+00 E=-1.018004D+01 MO Center= 1.5D+00, 8.6D-01, 6.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.563357 7 C s 164 0.463087 7 C s 149 0.027451 6 C s Vector 10 Occ=2.000000D+00 E=-1.016074D+01 MO Center= -6.6D-01, 7.8D-03, -4.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 0.563495 13 C s 326 0.463052 13 C s Vector 11 Occ=2.000000D+00 E=-1.012813D+01 MO Center= 3.7D-02, -1.3D+00, -3.8D-01, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 0.562452 4 C s 83 0.462427 4 C s 109 0.030423 5 C s 110 0.025169 5 C s Vector 12 Occ=2.000000D+00 E=-1.012095D+01 MO Center= 1.3D+00, -1.5D+00, 6.1D-02, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 0.562397 5 C s 110 0.462428 5 C s 82 -0.030575 4 C s 83 -0.025008 4 C s Vector 13 Occ=2.000000D+00 E=-1.011758D+01 MO Center= 1.6D-01, 1.1D+00, 2.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 0.563295 9 C s 218 0.463074 9 C s Vector 14 Occ=2.000000D+00 E=-1.009702D+01 MO Center= 2.1D+00, -3.9D-01, 5.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 0.563213 6 C s 137 0.463068 6 C s Vector 15 Occ=2.000000D+00 E=-1.119409D+00 MO Center= -9.0D-01, -2.7D+00, -7.9D-01, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.403200 2 N s 60 0.267101 3 O s 6 0.258902 1 O s 41 0.207478 2 N s 64 0.198949 3 O s 10 0.195071 1 O s 37 0.150991 2 N s 29 -0.144158 2 N s 14 -0.100382 1 O s 68 -0.096643 3 O s Vector 16 Occ=2.000000D+00 E=-1.111662D+00 MO Center= -7.5D-01, 2.3D+00, 9.5D-01, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.402808 10 N s 303 0.265895 12 O s 276 0.258791 11 O s 307 0.201234 12 O s 280 0.195088 11 O s 257 0.190060 10 N s 253 0.158456 10 N s 230 0.149950 9 C s 245 -0.143818 10 N s 149 -0.108243 6 C s Vector 17 Occ=2.000000D+00 E=-9.945614D-01 MO Center= 2.2D+00, 1.7D+00, 9.6D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 0.503945 8 O s 199 0.420776 8 O s 191 -0.177000 8 O s 168 0.170685 7 C s 190 -0.109994 8 O s 399 0.090595 17 H s 174 -0.086196 7 C py 197 -0.079449 8 O py 145 -0.076283 6 C s 173 -0.073659 7 C px Vector 18 Occ=2.000000D+00 E=-9.344959D-01 MO Center= -9.1D-01, -2.7D+00, -8.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.356114 1 O s 60 -0.346083 3 O s 10 0.302448 1 O s 64 -0.294204 3 O s 34 0.172768 2 N px 2 -0.124925 1 O s 56 0.121306 3 O s 30 0.118089 2 N px 14 -0.112966 1 O s 35 -0.112228 2 N py Vector 19 Occ=2.000000D+00 E=-9.262916D-01 MO Center= -8.2D-01, 2.0D+00, 6.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 303 -0.336997 12 O s 276 0.328933 11 O s 307 -0.280233 12 O s 280 0.277066 11 O s 357 0.171890 14 O s 252 -0.165903 10 N pz 361 0.147623 14 O s 299 0.117843 12 O s 272 -0.115268 11 O s 248 -0.113486 10 N pz Vector 20 Occ=2.000000D+00 E=-9.168191D-01 MO Center= -8.9D-01, 5.5D-01, -1.2D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 357 0.457595 14 O s 361 0.387098 14 O s 353 -0.160961 14 O s 330 0.159138 13 C s 276 -0.149019 11 O s 280 -0.123733 11 O s 303 0.123929 12 O s 307 0.105487 12 O s 352 -0.100055 14 O s 91 0.085578 4 C s Vector 21 Occ=2.000000D+00 E=-7.669999D-01 MO Center= 5.2D-01, -3.6D-01, -2.3D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.230428 4 C s 114 0.215161 5 C s 95 0.188751 4 C s 222 0.184639 9 C s 41 -0.176225 2 N s 141 0.170321 6 C s 168 0.158445 7 C s 91 0.156248 4 C s 226 0.140883 9 C s 330 0.129221 13 C s Vector 22 Occ=2.000000D+00 E=-7.129942D-01 MO Center= 1.9D-02, 1.6D-01, 1.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 222 0.263387 9 C s 257 -0.230095 10 N s 87 -0.214646 4 C s 41 0.207475 2 N s 226 0.178345 9 C s 114 -0.142936 5 C s 253 0.136270 10 N s 168 0.132378 7 C s 249 0.122950 10 N s 280 -0.123468 11 O s Vector 23 Occ=2.000000D+00 E=-6.750680D-01 MO Center= 7.4D-01, -3.8D-01, 1.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.285494 6 C s 145 0.162746 6 C s 168 0.156002 7 C s 87 -0.141175 4 C s 114 0.138113 5 C s 37 -0.135424 2 N s 330 -0.120873 13 C s 41 0.115430 2 N s 137 -0.113389 6 C s 33 -0.109539 2 N s Vector 24 Occ=2.000000D+00 E=-5.884423D-01 MO Center= -3.6D-01, 6.7D-02, -2.1D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.314743 13 C s 334 0.188040 13 C s 253 -0.172798 10 N s 249 -0.170177 10 N s 149 -0.158945 6 C s 37 -0.130268 2 N s 307 0.129851 12 O s 303 0.121757 12 O s 357 -0.120992 14 O s 114 -0.119898 5 C s Vector 25 Occ=2.000000D+00 E=-5.851474D-01 MO Center= 8.5D-01, -1.2D-01, 2.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 168 0.280529 7 C s 114 -0.235304 5 C s 95 0.228657 4 C s 172 0.191023 7 C s 33 0.162885 2 N s 149 -0.161884 6 C s 37 0.158496 2 N s 41 -0.127702 2 N s 118 -0.127807 5 C s 64 -0.125728 3 O s Vector 26 Occ=2.000000D+00 E=-5.279012D-01 MO Center= 1.2D+00, 3.3D-02, 3.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.233005 6 C s 145 0.219490 6 C s 230 0.172151 9 C s 114 -0.161699 5 C s 118 -0.151171 5 C s 149 -0.141872 6 C s 196 0.141869 8 O px 33 0.128664 2 N s 170 -0.125957 7 C py 37 0.122109 2 N s Vector 27 Occ=2.000000D+00 E=-4.669039D-01 MO Center= 2.8D-01, 5.3D-01, 2.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 222 -0.165374 9 C s 249 0.161287 10 N s 307 -0.157586 12 O s 196 -0.154964 8 O px 10 0.154189 1 O s 253 0.151678 10 N s 280 -0.150236 11 O s 226 -0.141810 9 C s 303 -0.137904 12 O s 33 -0.135114 2 N s Vector 28 Occ=2.000000D+00 E=-4.529858D-01 MO Center= 6.0D-01, 3.0D-01, 4.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.224712 4 C s 307 0.167570 12 O s 196 -0.139754 8 O px 303 0.137270 12 O s 249 -0.134897 10 N s 87 -0.126091 4 C s 280 0.122298 11 O s 340 0.118547 13 C py 91 -0.117473 4 C s 253 -0.114987 10 N s Vector 29 Occ=2.000000D+00 E=-4.392675D-01 MO Center= -7.1D-01, -1.0D+00, -3.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.407177 4 C s 149 -0.373815 6 C s 64 -0.218062 3 O s 10 -0.195162 1 O s 60 -0.181690 3 O s 6 -0.161555 1 O s 33 0.148914 2 N s 61 0.135750 3 O px 37 0.133714 2 N s 307 -0.130973 12 O s Vector 30 Occ=2.000000D+00 E=-4.240828D-01 MO Center= -3.2D-01, 8.5D-02, -6.2D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.157263 10 N px 280 0.135483 11 O s 36 -0.133130 2 N pz 35 0.109746 2 N py 10 0.106387 1 O s 276 0.105315 11 O s 246 0.100516 10 N px 6 0.086412 1 O s 9 -0.086632 1 O pz 40 -0.086147 2 N pz Vector 31 Occ=2.000000D+00 E=-4.054766D-01 MO Center= -4.0D-01, -1.0D+00, -1.5D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 0.351946 9 C s 149 -0.311653 6 C s 36 -0.246716 2 N pz 97 -0.168032 4 C py 96 0.165308 4 C px 32 -0.156511 2 N pz 122 0.154180 5 C s 40 -0.147874 2 N pz 251 -0.145807 10 N py 63 -0.136849 3 O pz Vector 32 Occ=2.000000D+00 E=-3.984653D-01 MO Center= -5.4D-02, 2.6D-01, 3.0D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.319578 4 C s 230 -0.172233 9 C s 252 -0.158858 10 N pz 307 0.158179 12 O s 149 -0.142710 6 C s 232 0.140819 9 C py 303 0.130413 12 O s 35 -0.124153 2 N py 340 0.121942 13 C py 250 0.117057 10 N px Vector 33 Occ=2.000000D+00 E=-3.948437D-01 MO Center= -6.3D-01, -4.3D-01, -2.4D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.194929 3 O s 280 -0.168398 11 O s 34 0.159932 2 N px 60 0.147454 3 O s 61 -0.144500 3 O px 276 -0.128621 11 O s 230 0.127855 9 C s 10 -0.125642 1 O s 251 0.112747 10 N py 332 0.113268 13 C py Vector 34 Occ=2.000000D+00 E=-3.865698D-01 MO Center= -8.8D-01, 6.7D-01, 2.1D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.217426 11 O s 307 -0.206202 12 O s 252 0.177955 10 N pz 276 0.164244 11 O s 10 -0.156573 1 O s 303 -0.152627 12 O s 277 -0.149459 11 O px 64 0.140395 3 O s 306 -0.138215 12 O pz 260 -0.120227 10 N pz Vector 35 Occ=2.000000D+00 E=-3.788218D-01 MO Center= -7.4D-01, 9.9D-02, -4.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 -0.145082 14 O px 230 0.139996 9 C s 251 0.131279 10 N py 361 -0.128822 14 O s 420 0.122365 19 H s 333 0.120633 13 C pz 250 0.119625 10 N px 359 0.119072 14 O py 340 -0.112112 13 C py 10 -0.106442 1 O s Vector 36 Occ=2.000000D+00 E=-3.628538D-01 MO Center= 6.1D-01, -1.9D-01, 2.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 0.163949 8 O s 116 0.152237 5 C py 197 0.150658 8 O py 95 -0.141890 4 C s 149 0.131477 6 C s 380 -0.126165 15 H s 64 0.124529 3 O s 195 0.117953 8 O s 201 0.114076 8 O py 61 -0.112657 3 O px Vector 37 Occ=2.000000D+00 E=-3.425536D-01 MO Center= 6.7D-01, 1.7D-01, 6.3D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 331 0.174713 13 C px 142 0.172579 6 C px 390 0.153217 16 H s 138 0.118799 6 C px 327 0.114997 13 C px 389 0.106834 16 H s 410 -0.104390 18 H s 168 -0.103156 7 C s 359 0.102655 14 O py 257 -0.097911 10 N s Vector 38 Occ=2.000000D+00 E=-3.233857D-01 MO Center= 9.8D-01, 3.1D-01, 1.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.153795 8 O pz 202 0.131923 8 O pz 199 -0.131134 8 O s 332 -0.123932 13 C py 360 -0.121643 14 O pz 116 -0.113220 5 C py 197 -0.112334 8 O py 142 0.106878 6 C px 194 0.102810 8 O pz 171 0.100954 7 C pz Vector 39 Occ=2.000000D+00 E=-3.056373D-01 MO Center= 1.2D+00, 9.5D-01, 4.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.417400 4 C s 149 -0.266546 6 C s 198 -0.246760 8 O pz 202 -0.218459 8 O pz 233 0.198856 9 C pz 194 -0.164534 8 O pz 171 -0.162205 7 C pz 232 0.157974 9 C py 196 0.148315 8 O px 332 -0.126628 13 C py Vector 40 Occ=2.000000D+00 E=-2.911389D-01 MO Center= 1.3D+00, 8.8D-02, 2.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 197 0.214692 8 O py 201 0.170741 8 O py 115 -0.151568 5 C px 193 0.144793 8 O py 142 0.139489 6 C px 390 0.128445 16 H s 199 0.116712 8 O s 88 0.112143 4 C px 111 -0.106326 5 C px 331 -0.102363 13 C px Vector 41 Occ=2.000000D+00 E=-2.702182D-01 MO Center= 1.1D+00, 3.3D-01, 2.8D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.340916 6 C s 95 -0.183803 4 C s 197 0.184227 8 O py 230 -0.181101 9 C s 199 0.160639 8 O s 360 -0.155024 14 O pz 201 0.152169 8 O py 170 -0.150112 7 C py 116 -0.141781 5 C py 143 0.139024 6 C py Vector 42 Occ=2.000000D+00 E=-2.402984D-01 MO Center= -4.4D-01, 2.8D-03, -8.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 361 0.228797 14 O s 359 -0.176697 14 O py 360 -0.160736 14 O pz 357 0.147530 14 O s 363 -0.145977 14 O py 364 -0.136794 14 O pz 420 -0.133840 19 H s 257 0.126888 10 N s 149 0.123578 6 C s 355 -0.121837 14 O py Vector 43 Occ=2.000000D+00 E=-2.145320D-01 MO Center= 1.0D+00, -6.2D-01, 7.4D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.214934 5 C pz 144 0.167802 6 C pz 198 -0.163906 8 O pz 121 0.159354 5 C pz 202 -0.149063 8 O pz 90 0.139056 4 C pz 230 0.136581 9 C s 113 0.134812 5 C pz 148 0.126961 6 C pz 94 0.113097 4 C pz Vector 44 Occ=2.000000D+00 E=-1.880472D-01 MO Center= -7.9D-01, -1.2D+00, -2.1D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.240875 2 N s 62 -0.213640 3 O py 66 -0.200377 3 O py 149 -0.201234 6 C s 7 -0.166798 1 O px 11 -0.164911 1 O px 8 -0.163813 1 O py 230 0.156875 9 C s 58 -0.146647 3 O py 257 0.145534 10 N s Vector 45 Occ=2.000000D+00 E=-1.857029D-01 MO Center= -8.5D-01, -5.2D-01, -4.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.418671 4 C s 9 -0.217568 1 O pz 230 -0.205838 9 C s 13 -0.197932 1 O pz 149 -0.197068 6 C s 340 0.197828 13 C py 278 -0.157550 11 O py 358 0.156497 14 O px 63 0.151812 3 O pz 5 -0.146563 1 O pz Vector 46 Occ=2.000000D+00 E=-1.816108D-01 MO Center= -9.8D-01, -1.1D+00, -3.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.464501 4 C s 149 -0.403272 6 C s 63 0.253031 3 O pz 67 0.230122 3 O pz 41 -0.226514 2 N s 9 -0.207210 1 O pz 13 -0.189595 1 O pz 278 0.177378 11 O py 59 0.170013 3 O pz 231 0.163340 9 C px Vector 47 Occ=2.000000D+00 E=-1.773154D-01 MO Center= -9.1D-01, 2.0D+00, 8.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.391934 4 C s 230 -0.357818 9 C s 340 0.305351 13 C py 231 0.262509 9 C px 305 0.243409 12 O py 309 0.220854 12 O py 277 -0.218772 11 O px 281 -0.197150 11 O px 278 -0.171390 11 O py 301 0.164091 12 O py Vector 48 Occ=2.000000D+00 E=-1.669007D-01 MO Center= -7.7D-01, -5.1D-01, -3.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.281599 4 C s 62 -0.252186 3 O py 230 -0.244598 9 C s 66 -0.232624 3 O py 233 0.205231 9 C pz 304 0.175797 12 O px 58 -0.170723 3 O py 7 0.165480 1 O px 340 0.165959 13 C py 308 0.160974 12 O px Vector 49 Occ=2.000000D+00 E=-1.630670D-01 MO Center= -8.9D-01, 1.4D+00, -7.5D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 -0.238936 11 O pz 95 0.222917 4 C s 283 -0.218087 11 O pz 359 -0.175825 14 O py 304 -0.174627 12 O px 358 -0.168114 14 O px 363 -0.168919 14 O py 275 -0.163621 11 O pz 362 -0.161801 14 O px 149 -0.158572 6 C s Vector 50 Occ=2.000000D+00 E=-1.571594D-01 MO Center= -7.6D-01, -1.1D+00, -4.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.533558 6 C s 95 -0.344355 4 C s 7 0.247966 1 O px 11 0.229312 1 O px 123 -0.224072 5 C px 62 -0.206539 3 O py 66 -0.197777 3 O py 230 -0.186522 9 C s 3 0.169004 1 O px 124 -0.157206 5 C py Vector 51 Occ=2.000000D+00 E=-1.252584D-01 MO Center= 5.7D-01, 2.6D-01, 2.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 231 -0.207572 9 C px 230 0.203386 9 C s 257 -0.184891 10 N s 198 -0.169539 8 O pz 90 -0.167711 4 C pz 225 0.166491 9 C pz 171 0.161877 7 C pz 202 -0.162008 8 O pz 175 0.146142 7 C pz 94 -0.142471 4 C pz Vector 52 Occ=2.000000D+00 E=-7.213830D-02 MO Center= 3.9D-01, 4.8D-02, 1.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 148 0.213059 6 C pz 144 0.200232 6 C pz 230 -0.192858 9 C s 225 -0.191621 9 C pz 149 0.181350 6 C s 94 -0.173032 4 C pz 90 -0.169510 4 C pz 229 -0.164884 9 C pz 140 0.128360 6 C pz 228 0.126296 9 C py Vector 53 Occ=0.000000D+00 E= 5.134896D-02 MO Center= -7.2D-02, -4.1D-01, 1.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 1.196490 9 C s 340 -0.582674 13 C py 149 -0.533006 6 C s 95 -0.530255 4 C s 232 -0.472540 9 C py 97 -0.460412 4 C py 122 0.432750 5 C s 123 0.434173 5 C px 231 -0.422993 9 C px 338 -0.400776 13 C s Vector 54 Occ=0.000000D+00 E= 8.317758D-02 MO Center= 4.2D+00, 5.6D-01, 1.3D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 -3.890907 16 H s 150 3.554187 6 C px 230 2.908883 9 C s 96 2.039476 4 C px 149 -2.015199 6 C s 122 1.829364 5 C s 95 1.728018 4 C s 232 -1.713365 9 C py 402 -1.454415 17 H s 178 1.084415 7 C py Vector 55 Occ=0.000000D+00 E= 8.843607D-02 MO Center= -2.0D-01, 1.3D-01, 2.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 -0.983499 16 H s 149 0.973961 6 C s 231 0.569151 9 C px 124 -0.558599 5 C py 150 0.545503 6 C px 412 -0.538183 18 H s 382 -0.526874 15 H s 97 0.492372 4 C py 338 0.473754 13 C s 257 0.432144 10 N s Vector 56 Occ=0.000000D+00 E= 1.085086D-01 MO Center= 3.3D+00, -1.4D+00, 8.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 8.147270 9 C s 124 6.317808 5 C py 149 -5.931095 6 C s 95 -5.746117 4 C s 382 4.886162 15 H s 231 -4.471286 9 C px 97 -4.379123 4 C py 338 -4.355334 13 C s 340 -4.250296 13 C py 232 -3.926101 9 C py Vector 57 Occ=0.000000D+00 E= 1.231331D-01 MO Center= -2.0D+00, 8.8D-01, -1.5D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 3.157797 18 H s 392 -2.405269 16 H s 338 -2.393267 13 C s 422 2.257665 19 H s 150 2.137724 6 C px 339 1.894267 13 C px 96 1.604397 4 C px 340 -1.607265 13 C py 97 -1.394114 4 C py 95 -1.280425 4 C s Vector 58 Occ=0.000000D+00 E= 1.370906D-01 MO Center= 2.0D+00, -1.1D+00, 3.6D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 7.470930 16 H s 382 -6.730667 15 H s 124 -5.409837 5 C py 150 -4.964359 6 C px 97 2.271884 4 C py 123 2.231942 5 C px 402 -2.114013 17 H s 95 2.000303 4 C s 230 -1.888375 9 C s 412 -1.864410 18 H s Vector 59 Occ=0.000000D+00 E= 1.447557D-01 MO Center= -5.8D-01, -3.1D-01, 3.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 5.534016 18 H s 230 -4.222723 9 C s 382 -3.900754 15 H s 339 3.560347 13 C px 124 -3.394800 5 C py 95 2.808912 4 C s 340 2.738197 13 C py 233 2.240490 9 C pz 392 2.160238 16 H s 341 -1.865207 13 C pz Vector 60 Occ=0.000000D+00 E= 1.533808D-01 MO Center= 3.2D-01, -2.9D-01, 2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 -3.409993 16 H s 150 3.369077 6 C px 230 3.222530 9 C s 232 -3.020788 9 C py 339 -3.014378 13 C px 412 -2.832535 18 H s 96 2.534982 4 C px 382 2.465300 15 H s 257 2.382013 10 N s 177 -2.337611 7 C px Vector 61 Occ=0.000000D+00 E= 1.720586D-01 MO Center= 1.2D+00, 3.3D-01, -5.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 9.454428 6 C s 257 -6.174667 10 N s 230 -5.928674 9 C s 150 -5.701154 6 C px 96 -5.625306 4 C px 232 4.769974 9 C py 340 4.502712 13 C py 338 4.427003 13 C s 41 -4.113335 2 N s 233 3.759740 9 C pz Vector 62 Occ=0.000000D+00 E= 1.734620D-01 MO Center= 5.8D-01, 6.6D-01, -3.6D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 17.904247 9 C s 149 -13.545609 6 C s 97 -9.486546 4 C py 232 -8.712213 9 C py 340 -7.967970 13 C py 96 6.896127 4 C px 338 -6.928222 13 C s 122 6.613116 5 C s 124 6.241677 5 C py 151 5.739802 6 C py Vector 63 Occ=0.000000D+00 E= 1.781381D-01 MO Center= 1.5D+00, 1.9D-01, 1.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 14.551016 9 C s 95 -7.725753 4 C s 232 -7.674118 9 C py 231 -7.262398 9 C px 97 -7.040573 4 C py 340 -6.855505 13 C py 233 -6.144511 9 C pz 122 5.500998 5 C s 178 5.513034 7 C py 124 4.114500 5 C py Vector 64 Occ=0.000000D+00 E= 1.874055D-01 MO Center= 2.5D+00, -3.3D-02, 5.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 20.641367 6 C s 95 -14.203605 4 C s 150 -10.733156 6 C px 96 -10.361874 4 C px 230 -9.388268 9 C s 392 7.091567 16 H s 151 -6.689679 6 C py 122 -6.620020 5 C s 123 -6.457663 5 C px 41 -6.220079 2 N s Vector 65 Occ=0.000000D+00 E= 1.971660D-01 MO Center= 1.2D+00, -1.1D+00, 4.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 8.265990 9 C s 95 -6.156093 4 C s 340 -4.324333 13 C py 232 -4.011942 9 C py 97 -3.641329 4 C py 231 -3.132021 9 C px 178 2.795740 7 C py 122 2.498668 5 C s 338 -1.847641 13 C s 176 1.808150 7 C s Vector 66 Occ=0.000000D+00 E= 2.068694D-01 MO Center= 1.2D+00, -6.0D-01, 3.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 19.886767 4 C s 230 -14.983633 9 C s 232 10.489821 9 C py 231 9.434503 9 C px 340 8.224289 13 C py 97 7.931535 4 C py 338 7.744149 13 C s 178 -7.533221 7 C py 233 7.468352 9 C pz 124 -7.164425 5 C py Vector 67 Occ=0.000000D+00 E= 2.073072D-01 MO Center= 2.1D+00, -1.1D+00, 2.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.717541 6 C s 230 -10.418741 9 C s 124 -9.167568 5 C py 231 7.664699 9 C px 338 7.219634 13 C s 95 6.602991 4 C s 340 6.361806 13 C py 382 -6.007887 15 H s 97 5.463934 4 C py 151 -5.150950 6 C py Vector 68 Occ=0.000000D+00 E= 2.120647D-01 MO Center= 2.8D-01, 9.8D-01, 6.4D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 3.869257 13 C py 95 2.738658 4 C s 178 -2.726538 7 C py 412 -2.308519 18 H s 284 -2.273276 11 O s 338 2.104141 13 C s 179 2.001973 7 C pz 311 -1.910134 12 O s 41 -1.864792 2 N s 123 -1.873840 5 C px Vector 69 Occ=0.000000D+00 E= 2.178891D-01 MO Center= 5.8D-02, -1.4D-01, 2.0D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.362127 4 C s 340 9.981978 13 C py 149 -8.588185 6 C s 230 -8.628104 9 C s 178 -7.288808 7 C py 41 -7.107085 2 N s 231 5.560918 9 C px 233 4.830748 9 C pz 232 4.407018 9 C py 123 3.566664 5 C px Vector 70 Occ=0.000000D+00 E= 2.279210D-01 MO Center= -1.0D+00, 4.2D-01, -9.5D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 -10.943384 9 C s 95 10.323535 4 C s 340 9.200167 13 C py 338 7.062810 13 C s 339 -5.723700 13 C px 412 -5.297980 18 H s 231 5.216422 9 C px 97 4.631307 4 C py 149 4.563645 6 C s 341 3.869685 13 C pz Vector 71 Occ=0.000000D+00 E= 2.340450D-01 MO Center= 5.0D-01, -4.8D-01, 1.2D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 7.297263 9 C s 231 -5.533209 9 C px 149 -5.010643 6 C s 179 -4.429677 7 C pz 257 -4.442842 10 N s 340 -4.236424 13 C py 151 4.169126 6 C py 123 3.564928 5 C px 98 -2.827511 4 C pz 338 -2.776338 13 C s Vector 72 Occ=0.000000D+00 E= 2.423889D-01 MO Center= -2.7D-01, 4.3D-01, -3.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 15.359029 9 C s 340 -8.483029 13 C py 149 -8.372557 6 C s 339 -7.498028 13 C px 412 -7.097668 18 H s 232 -7.008234 9 C py 97 -5.838645 4 C py 122 5.766688 5 C s 96 5.413758 4 C px 124 4.662885 5 C py Vector 73 Occ=0.000000D+00 E= 2.472282D-01 MO Center= 6.4D-01, -5.2D-01, 9.4D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 20.590413 6 C s 123 -13.790120 5 C px 230 -11.597822 9 C s 151 -10.680043 6 C py 95 -10.274336 4 C s 340 9.769675 13 C py 122 -7.236848 5 C s 392 -5.664302 16 H s 178 5.327612 7 C py 150 4.804116 6 C px Vector 74 Occ=0.000000D+00 E= 2.509008D-01 MO Center= 8.1D-01, -3.9D-01, 1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 33.343309 4 C s 149 -28.665839 6 C s 123 11.045381 5 C px 340 8.121885 13 C py 231 7.778066 9 C px 124 7.112915 5 C py 41 -6.367161 2 N s 125 4.692370 5 C pz 177 4.115073 7 C px 176 -4.025238 7 C s Vector 75 Occ=0.000000D+00 E= 2.527198D-01 MO Center= 3.1D-01, -6.5D-01, 9.9D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 10.256432 5 C py 230 8.401985 9 C s 41 -7.793329 2 N s 382 7.471290 15 H s 150 6.823132 6 C px 392 -5.827827 16 H s 149 -5.779912 6 C s 341 -5.461822 13 C pz 97 -5.089814 4 C py 257 -4.830880 10 N s Vector 76 Occ=0.000000D+00 E= 2.556784D-01 MO Center= -3.2D-01, -6.1D-01, 8.2D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 19.275328 4 C s 149 -16.307517 6 C s 257 6.818389 10 N s 178 -5.176290 7 C py 14 5.091403 1 O s 231 4.700706 9 C px 341 -4.703109 13 C pz 41 -4.481146 2 N s 232 4.341129 9 C py 124 4.159873 5 C py Vector 77 Occ=0.000000D+00 E= 2.595956D-01 MO Center= 4.9D-01, 4.1D-02, -4.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 21.050282 9 C s 340 -18.564822 13 C py 95 -18.428866 4 C s 96 11.336778 4 C px 177 -10.805668 7 C px 338 -9.828600 13 C s 150 9.744205 6 C px 124 7.270833 5 C py 392 -7.148471 16 H s 339 -6.361079 13 C px Vector 78 Occ=0.000000D+00 E= 2.664952D-01 MO Center= 6.9D-01, -6.9D-01, 1.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 11.315116 9 C pz 341 -10.651895 13 C pz 98 10.120099 4 C pz 179 -8.357795 7 C pz 152 6.442412 6 C pz 125 -6.075552 5 C pz 123 5.659712 5 C px 257 -5.194627 10 N s 41 4.972113 2 N s 149 -3.549640 6 C s Vector 79 Occ=0.000000D+00 E= 2.697401D-01 MO Center= 1.0D+00, -1.1D+00, -5.8D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 34.845953 6 C s 230 -26.086720 9 C s 124 -17.441536 5 C py 123 -15.249264 5 C px 95 -10.420860 4 C s 97 10.112586 4 C py 122 -10.081485 5 C s 151 -9.888842 6 C py 338 9.180997 13 C s 125 -8.911161 5 C pz Vector 80 Occ=0.000000D+00 E= 2.877820D-01 MO Center= -3.2D-01, 2.9D-01, 5.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 19.100149 4 C s 149 -17.881751 6 C s 257 -8.908473 10 N s 150 7.135246 6 C px 96 6.941305 4 C px 125 5.204656 5 C pz 340 5.103261 13 C py 231 5.048235 9 C px 151 4.932700 6 C py 123 4.193396 5 C px Vector 81 Occ=0.000000D+00 E= 2.888313D-01 MO Center= -2.1D-01, 9.2D-01, 3.2D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 26.132817 6 C s 95 -21.575792 4 C s 96 -9.105815 4 C px 311 8.309168 12 O s 260 -8.111880 10 N pz 124 -7.897193 5 C py 123 -7.651901 5 C px 284 -6.853978 11 O s 341 -6.693706 13 C pz 150 -6.223759 6 C px Vector 82 Occ=0.000000D+00 E= 2.976922D-01 MO Center= 7.6D-01, -2.6D-01, -1.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 28.638709 4 C s 149 -18.399941 6 C s 340 12.510426 13 C py 230 -8.895808 9 C s 41 -6.915477 2 N s 14 6.286351 1 O s 177 6.251221 7 C px 233 6.081671 9 C pz 231 5.810308 9 C px 257 -5.483272 10 N s Vector 83 Occ=0.000000D+00 E= 3.058380D-01 MO Center= -4.3D-01, -1.1D+00, -1.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 74.429583 4 C s 149 -62.765533 6 C s 123 26.042519 5 C px 231 20.883711 9 C px 178 -15.407347 7 C py 232 13.163757 9 C py 151 11.837629 6 C py 340 11.269442 13 C py 176 -10.446975 7 C s 41 -10.335454 2 N s Vector 84 Occ=0.000000D+00 E= 3.111275D-01 MO Center= 4.0D-01, 8.6D-01, -2.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 42.812117 9 C s 149 -28.826882 6 C s 232 -22.699633 9 C py 97 -20.951141 4 C py 340 -19.417331 13 C py 95 -15.515021 4 C s 233 -15.480420 9 C pz 338 -15.433206 13 C s 96 15.160931 4 C px 122 14.109758 5 C s Vector 85 Occ=0.000000D+00 E= 3.155938D-01 MO Center= 5.8D-01, -2.4D-01, -1.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 47.370007 4 C s 230 -41.456411 9 C s 231 29.516891 9 C px 340 25.824673 13 C py 97 20.305560 4 C py 233 16.099180 9 C pz 338 13.472907 13 C s 232 13.016130 9 C py 178 -12.526160 7 C py 122 -11.497816 5 C s Vector 86 Occ=0.000000D+00 E= 3.201504D-01 MO Center= 4.7D-01, -4.9D-01, 3.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 22.321261 6 C s 230 -10.898972 9 C s 124 -10.829395 5 C py 95 -8.178838 4 C s 96 -8.118936 4 C px 97 6.947284 4 C py 338 6.945492 13 C s 123 -6.389637 5 C px 122 -5.167203 5 C s 257 4.824265 10 N s Vector 87 Occ=0.000000D+00 E= 3.268811D-01 MO Center= 3.3D-01, -1.0D+00, -1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 17.331270 2 N s 97 12.498532 4 C py 96 6.580145 4 C px 149 -5.946228 6 C s 95 5.127717 4 C s 14 -4.904706 1 O s 124 -4.615678 5 C py 68 -3.846224 3 O s 43 -3.620438 2 N py 177 3.264923 7 C px Vector 88 Occ=0.000000D+00 E= 3.353224D-01 MO Center= -3.6D-01, -5.3D-01, 1.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.603800 4 C s 149 -7.508704 6 C s 257 -6.155152 10 N s 232 4.247189 9 C py 150 3.894660 6 C px 233 3.227128 9 C pz 392 -2.846135 16 H s 122 2.821602 5 C s 340 2.504645 13 C py 123 2.321998 5 C px Vector 89 Occ=0.000000D+00 E= 3.529321D-01 MO Center= 2.7D-01, 3.0D-01, -2.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.002073 6 C s 95 -7.520247 4 C s 41 7.331382 2 N s 150 -7.229632 6 C px 232 7.184695 9 C py 257 -6.942252 10 N s 97 6.276696 4 C py 230 -5.511317 9 C s 231 -5.156389 9 C px 14 -5.036343 1 O s Vector 90 Occ=0.000000D+00 E= 3.539536D-01 MO Center= -3.1D-01, 5.5D-01, 3.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.968871 10 N s 232 -7.238448 9 C py 41 -7.087827 2 N s 97 -6.335826 4 C py 233 -4.746279 9 C pz 231 3.986106 9 C px 311 -3.881783 12 O s 341 3.101877 13 C pz 340 2.732107 13 C py 179 2.578018 7 C pz Vector 91 Occ=0.000000D+00 E= 3.592196D-01 MO Center= -2.8D-01, 1.3D-01, -6.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 29.488050 4 C s 340 17.386818 13 C py 230 -13.026141 9 C s 231 10.661587 9 C px 149 -8.890362 6 C s 257 -8.630312 10 N s 232 7.366954 9 C py 338 7.270167 13 C s 178 -7.150742 7 C py 233 6.544563 9 C pz Vector 92 Occ=0.000000D+00 E= 3.636101D-01 MO Center= 6.5D-02, -9.6D-01, -4.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 20.031444 6 C s 95 -16.082425 4 C s 41 -14.201923 2 N s 96 -9.926729 4 C px 98 -7.950396 4 C pz 150 -7.974932 6 C px 97 -7.435735 4 C py 123 -5.407653 5 C px 176 5.295892 7 C s 151 -5.168868 6 C py Vector 93 Occ=0.000000D+00 E= 3.694159D-01 MO Center= 2.4D-01, 1.2D-01, 5.4D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 60.047935 6 C s 230 -46.283819 9 C s 123 -24.217080 5 C px 96 -24.050927 4 C px 340 21.181589 13 C py 122 -20.296558 5 C s 151 -20.345462 6 C py 124 -18.633985 5 C py 338 17.997676 13 C s 125 -14.104129 5 C pz Vector 94 Occ=0.000000D+00 E= 3.721567D-01 MO Center= 7.7D-02, 2.9D-01, 2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 24.378216 6 C s 230 -19.030169 9 C s 340 13.455323 13 C py 96 -11.288306 4 C px 151 -9.815293 6 C py 122 -8.902099 5 C s 338 8.606513 13 C s 123 -8.545683 5 C px 124 -7.384152 5 C py 233 6.894669 9 C pz Vector 95 Occ=0.000000D+00 E= 3.780527D-01 MO Center= 5.9D-01, 7.4D-01, -2.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 16.929892 6 C s 230 -16.916196 9 C s 231 13.373061 9 C px 122 -8.827436 5 C s 124 -8.119515 5 C py 341 7.706167 13 C pz 123 -7.140091 5 C px 177 -6.401094 7 C px 97 6.269348 4 C py 151 -5.642947 6 C py Vector 96 Occ=0.000000D+00 E= 3.808437D-01 MO Center= 1.5D-01, 1.5D-01, -5.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 -12.334218 9 C s 149 12.075531 6 C s 257 7.642998 10 N s 150 -7.353990 6 C px 41 7.152259 2 N s 151 -6.043405 6 C py 96 -5.911696 4 C px 340 5.924225 13 C py 122 -5.833296 5 C s 95 -4.741744 4 C s Vector 97 Occ=0.000000D+00 E= 3.877277D-01 MO Center= 4.4D-01, 2.4D-01, 1.2D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 6.429712 2 N s 149 -5.631876 6 C s 340 5.369265 13 C py 178 -5.176742 7 C py 258 4.328891 10 N px 260 4.276183 10 N pz 123 4.002563 5 C px 311 -3.881253 12 O s 124 3.771611 5 C py 97 -3.574486 4 C py Vector 98 Occ=0.000000D+00 E= 3.972291D-01 MO Center= 6.9D-02, 3.5D-01, 3.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.641895 4 C s 230 -11.292963 9 C s 340 9.284913 13 C py 231 7.227360 9 C px 232 6.927705 9 C py 233 6.433402 9 C pz 257 -4.637740 10 N s 150 4.500370 6 C px 338 4.377690 13 C s 97 3.952530 4 C py Vector 99 Occ=0.000000D+00 E= 4.034937D-01 MO Center= 7.9D-01, -1.2D-02, 2.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 30.654415 4 C s 149 -28.609723 6 C s 124 10.311681 5 C py 123 9.167144 5 C px 122 7.228502 5 C s 151 7.165717 6 C py 150 7.077702 6 C px 230 6.322291 9 C s 257 -6.313944 10 N s 125 5.791768 5 C pz Vector 100 Occ=0.000000D+00 E= 4.091745D-01 MO Center= 2.2D-01, -2.5D-01, -5.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 16.604292 6 C s 230 -13.252559 9 C s 124 -11.425884 5 C py 339 7.881724 13 C px 96 -7.674387 4 C px 233 7.332945 9 C pz 382 -5.532973 15 H s 122 -5.472441 5 C s 340 4.969948 13 C py 95 -4.387307 4 C s Vector 101 Occ=0.000000D+00 E= 4.150774D-01 MO Center= 8.1D-01, 1.6D-01, 3.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.485147 4 C s 230 -14.696793 9 C s 150 -12.694643 6 C px 232 12.023607 9 C py 96 -10.986132 4 C px 340 10.657914 13 C py 124 -8.720471 5 C py 338 8.524232 13 C s 392 7.621774 16 H s 178 -7.288785 7 C py Vector 102 Occ=0.000000D+00 E= 4.188904D-01 MO Center= 4.5D-01, -1.7D-01, 3.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 8.090175 6 C px 340 7.853992 13 C py 232 -7.609458 9 C py 178 7.086176 7 C py 392 -6.979438 16 H s 151 -6.909870 6 C py 124 3.959642 5 C py 149 3.571228 6 C s 123 -3.457734 5 C px 338 3.387613 13 C s Vector 103 Occ=0.000000D+00 E= 4.250112D-01 MO Center= -4.1D-01, 1.5D-01, 1.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 27.670091 4 C s 149 -21.208103 6 C s 41 -10.603348 2 N s 231 8.406580 9 C px 123 6.858508 5 C px 124 5.595365 5 C py 178 -5.369068 7 C py 232 5.290196 9 C py 68 4.737955 3 O s 260 4.638288 10 N pz Vector 104 Occ=0.000000D+00 E= 4.274131D-01 MO Center= -1.2D-01, -1.3D-01, 2.3D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 29.440311 9 C s 149 -19.494797 6 C s 96 15.289339 4 C px 97 -13.539443 4 C py 338 -12.824757 13 C s 124 12.430469 5 C py 340 -11.388619 13 C py 122 11.111491 5 C s 257 -11.045837 10 N s 150 10.183309 6 C px Vector 105 Occ=0.000000D+00 E= 4.379688D-01 MO Center= 2.4D-01, 8.3D-02, -8.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 40.309700 6 C s 95 -30.600248 4 C s 123 -21.733004 5 C px 151 -13.051035 6 C py 230 -12.816537 9 C s 178 8.374959 7 C py 340 8.348110 13 C py 122 -8.066355 5 C s 125 -6.897558 5 C pz 42 -6.486092 2 N px Vector 106 Occ=0.000000D+00 E= 4.398111D-01 MO Center= -4.9D-01, -4.6D-01, -4.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 22.973429 4 C s 230 -11.321228 9 C s 340 11.067363 13 C py 149 -10.906261 6 C s 177 6.658859 7 C px 98 -6.539984 4 C pz 341 5.859086 13 C pz 41 -5.627731 2 N s 231 5.620681 9 C px 150 -5.431812 6 C px Vector 107 Occ=0.000000D+00 E= 4.476116D-01 MO Center= 3.8D-01, 2.3D-01, -1.6D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 9.145995 6 C s 232 6.567148 9 C py 177 -6.227113 7 C px 340 -6.181403 13 C py 95 -5.237873 4 C s 150 4.614001 6 C px 98 -4.539231 4 C pz 203 4.434016 8 O s 123 -4.406525 5 C px 44 4.340121 2 N pz Vector 108 Occ=0.000000D+00 E= 4.478856D-01 MO Center= 3.9D-02, 2.9D-01, 3.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 -24.901094 9 C s 95 23.661804 4 C s 340 16.501416 13 C py 231 14.854974 9 C px 338 13.142086 13 C s 97 10.572195 4 C py 124 -9.753763 5 C py 151 -7.646292 6 C py 96 -7.557323 4 C px 149 7.467111 6 C s Vector 109 Occ=0.000000D+00 E= 4.556853D-01 MO Center= 3.7D-01, 1.5D-02, 1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 231 9.254970 9 C px 124 -8.441396 5 C py 95 7.973439 4 C s 203 -7.600041 8 O s 257 5.363856 10 N s 97 4.725329 4 C py 341 4.728906 13 C pz 382 -4.647166 15 H s 230 -4.271966 9 C s 338 3.912216 13 C s Vector 110 Occ=0.000000D+00 E= 4.591021D-01 MO Center= 1.7D-01, 2.6D-01, 3.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 28.537588 4 C s 233 16.157456 9 C pz 230 -15.658657 9 C s 149 -14.474648 6 C s 232 11.858026 9 C py 340 11.486679 13 C py 231 10.561115 9 C px 178 -9.825584 7 C py 179 -8.707937 7 C pz 260 -6.333290 10 N pz Vector 111 Occ=0.000000D+00 E= 4.619609D-01 MO Center= -6.0D-01, -4.2D-02, 1.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 66.426819 4 C s 230 -35.980805 9 C s 149 -31.594733 6 C s 231 27.107680 9 C px 340 26.285315 13 C py 257 15.675191 10 N s 232 14.493750 9 C py 178 -13.816710 7 C py 41 -11.460331 2 N s 176 -10.265003 7 C s Vector 112 Occ=0.000000D+00 E= 4.733869D-01 MO Center= -8.9D-01, 1.7D-01, -3.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 21.561113 4 C s 149 -19.044913 6 C s 339 8.418391 13 C px 340 7.673618 13 C py 230 -7.542938 9 C s 123 7.309815 5 C px 412 7.063723 18 H s 177 5.919261 7 C px 176 -5.346630 7 C s 125 5.018199 5 C pz Vector 113 Occ=0.000000D+00 E= 4.757491D-01 MO Center= -6.9D-01, 2.4D-01, -3.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -10.274342 10 N s 230 9.996700 9 C s 231 -9.506132 9 C px 232 -8.348242 9 C py 97 -6.976679 4 C py 259 6.863292 10 N py 123 6.306777 5 C px 96 -5.448635 4 C px 98 -5.352184 4 C pz 42 5.268478 2 N px Vector 114 Occ=0.000000D+00 E= 4.867692D-01 MO Center= 5.6D-01, 6.1D-01, 3.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 21.707688 4 C s 149 -13.089529 6 C s 231 13.041707 9 C px 340 11.678583 13 C py 230 -11.150744 9 C s 203 -10.947534 8 O s 257 7.460509 10 N s 124 5.090114 5 C py 401 4.945683 17 H s 258 -4.358948 10 N px Vector 115 Occ=0.000000D+00 E= 4.890377D-01 MO Center= -2.6D-01, 5.2D-01, 4.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 -43.825168 9 C s 149 41.507878 6 C s 96 -22.956783 4 C px 124 -21.592876 5 C py 232 18.856572 9 C py 97 18.572057 4 C py 338 18.280986 13 C s 122 -17.230301 5 C s 340 16.804553 13 C py 123 -12.788237 5 C px Vector 116 Occ=0.000000D+00 E= 4.963895D-01 MO Center= -3.2D-01, -7.3D-01, -1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 18.051117 6 C s 95 -12.185725 4 C s 97 11.738692 4 C py 43 -10.550268 2 N py 231 -9.065912 9 C px 123 -8.368732 5 C px 178 6.361124 7 C py 260 -6.119882 10 N pz 151 -6.019049 6 C py 257 -5.713172 10 N s Vector 117 Occ=0.000000D+00 E= 5.012833D-01 MO Center= -2.1D-01, 4.3D-01, 6.7D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.821182 4 C s 258 -11.659826 10 N px 231 11.510879 9 C px 340 10.354792 13 C py 233 8.381139 9 C pz 284 -8.111550 11 O s 230 -7.976939 9 C s 177 -6.733464 7 C px 311 5.999223 12 O s 260 -5.642500 10 N pz Vector 118 Occ=0.000000D+00 E= 5.048218D-01 MO Center= 2.1D-01, 6.8D-02, -1.9D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 46.586037 6 C s 95 -28.975178 4 C s 230 -20.863802 9 C s 123 -18.276684 5 C px 124 -14.757808 5 C py 122 -12.570933 5 C s 151 -11.828286 6 C py 96 -11.444516 4 C px 125 -9.770800 5 C pz 150 -8.925553 6 C px Vector 119 Occ=0.000000D+00 E= 5.117012D-01 MO Center= -4.2D-01, 3.5D-02, -1.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 42.485997 4 C s 230 -21.726603 9 C s 149 -19.165519 6 C s 232 16.514084 9 C py 233 16.236693 9 C pz 231 14.634649 9 C px 340 14.698853 13 C py 97 10.814843 4 C py 259 -7.921146 10 N py 178 -7.733866 7 C py Vector 120 Occ=0.000000D+00 E= 5.162175D-01 MO Center= 3.7D-02, -3.1D-01, -6.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 -44.818225 9 C s 95 43.376402 4 C s 340 31.302020 13 C py 231 29.190127 9 C px 233 14.784743 9 C pz 338 14.494904 13 C s 97 13.277444 4 C py 124 -13.160478 5 C py 122 -12.641249 5 C s 178 -12.459285 7 C py Vector 121 Occ=0.000000D+00 E= 5.233882D-01 MO Center= -6.9D-02, 7.5D-01, 4.9D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 31.709396 4 C s 230 -30.570264 9 C s 340 23.316229 13 C py 233 15.631697 9 C pz 231 13.646554 9 C px 96 -13.228658 4 C px 41 -12.821728 2 N s 338 12.278112 13 C s 232 11.669324 9 C py 257 -8.798892 10 N s Vector 122 Occ=0.000000D+00 E= 5.409047D-01 MO Center= -2.3D-02, -1.1D-01, -3.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 32.438448 4 C s 230 -22.351294 9 C s 231 19.864298 9 C px 257 16.090953 10 N s 149 -12.331160 6 C s 97 11.181082 4 C py 232 8.405005 9 C py 284 -8.240669 11 O s 258 -7.224737 10 N px 178 -7.120672 7 C py Vector 123 Occ=0.000000D+00 E= 5.451189D-01 MO Center= -6.7D-01, -1.5D-01, -2.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -19.976788 4 C s 41 19.261711 2 N s 149 13.132249 6 C s 257 11.984423 10 N s 68 -9.311470 3 O s 231 -8.311175 9 C px 178 6.959845 7 C py 232 -6.774471 9 C py 341 -6.777525 13 C pz 14 -6.167227 1 O s Vector 124 Occ=0.000000D+00 E= 5.483700D-01 MO Center= -7.4D-01, -9.4D-01, -1.1D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -35.245652 6 C s 95 33.705339 4 C s 231 12.711929 9 C px 123 11.941088 5 C px 257 10.222722 10 N s 365 9.519052 14 O s 96 8.783057 4 C px 341 8.632864 13 C pz 124 7.020060 5 C py 125 6.941874 5 C pz Vector 125 Occ=0.000000D+00 E= 5.536326D-01 MO Center= -7.4D-01, 1.2D+00, 2.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 15.754501 9 C s 149 -11.366592 6 C s 340 -9.805937 13 C py 96 9.473528 4 C px 233 -9.460349 9 C pz 232 -8.551905 9 C py 95 -7.750612 4 C s 124 7.095691 5 C py 257 -6.869125 10 N s 338 -6.720603 13 C s Vector 126 Occ=0.000000D+00 E= 5.709670D-01 MO Center= -6.6D-01, -3.0D-01, -1.1D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 14.270631 14 O s 231 11.480365 9 C px 257 9.135878 10 N s 341 7.801688 13 C pz 95 7.650147 4 C s 230 -6.813063 9 C s 41 -6.751488 2 N s 421 -6.552683 19 H s 42 4.897215 2 N px 149 -4.674970 6 C s Vector 127 Occ=0.000000D+00 E= 5.758209D-01 MO Center= -3.7D-01, -5.5D-01, 1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 24.106140 2 N s 257 -23.438872 10 N s 14 -13.958332 1 O s 97 13.639500 4 C py 149 12.622393 6 C s 230 -9.974426 9 C s 311 9.700994 12 O s 284 7.459998 11 O s 43 -7.199655 2 N py 232 7.072862 9 C py Vector 128 Occ=0.000000D+00 E= 5.973967D-01 MO Center= 1.2D-01, -2.2D-01, 2.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 22.916812 6 C s 41 16.250276 2 N s 95 -14.963651 4 C s 68 -10.704842 3 O s 123 -9.075663 5 C px 230 -7.123774 9 C s 97 6.767729 4 C py 257 -6.386603 10 N s 124 -6.343252 5 C py 151 -5.954625 6 C py Vector 129 Occ=0.000000D+00 E= 6.150610D-01 MO Center= -1.0D-01, 8.4D-01, 9.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 16.821061 6 C s 311 16.554651 12 O s 257 -12.001293 10 N s 260 -11.662080 10 N pz 95 -9.231211 4 C s 284 -9.130186 11 O s 258 -6.319334 10 N px 233 5.697851 9 C pz 124 -5.578859 5 C py 176 4.672512 7 C s Vector 130 Occ=0.000000D+00 E= 6.274954D-01 MO Center= 1.3D+00, -7.2D-01, 2.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 9.962997 6 C s 95 -8.873997 4 C s 14 -5.539784 1 O s 42 4.545335 2 N px 68 4.074829 3 O s 123 -3.823281 5 C px 284 -3.714842 11 O s 145 -3.570003 6 C s 43 -3.497638 2 N py 122 -3.268286 5 C s Vector 131 Occ=0.000000D+00 E= 6.491757D-01 MO Center= 2.3D-01, -1.1D+00, -8.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 15.793926 3 O s 42 12.644610 2 N px 14 -11.842821 1 O s 149 -10.445748 6 C s 230 8.703176 9 C s 340 -8.375296 13 C py 43 -7.898969 2 N py 123 7.197695 5 C px 257 6.783871 10 N s 341 -5.503302 13 C pz Vector 132 Occ=0.000000D+00 E= 6.524406D-01 MO Center= 3.0D-01, 6.5D-01, 3.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.332716 4 C s 284 14.080075 11 O s 149 -13.221858 6 C s 311 -10.520623 12 O s 260 9.815895 10 N pz 150 8.200631 6 C px 124 6.840979 5 C py 68 5.752607 3 O s 178 -5.594523 7 C py 231 5.557597 9 C px Vector 133 Occ=0.000000D+00 E= 6.657021D-01 MO Center= 7.5D-03, 1.1D-01, 1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.407122 4 C s 284 -12.239135 11 O s 149 -10.477892 6 C s 311 8.605230 12 O s 260 -7.520321 10 N pz 124 7.453701 5 C py 340 7.301976 13 C py 14 6.152126 1 O s 41 -5.877852 2 N s 150 5.309774 6 C px Vector 134 Occ=0.000000D+00 E= 6.670474D-01 MO Center= 1.2D+00, -8.6D-02, 2.3D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 24.944340 6 C s 230 -17.390423 9 C s 123 -10.195518 5 C px 122 -9.229017 5 C s 151 -8.695571 6 C py 96 -8.443903 4 C px 97 7.098287 4 C py 231 6.918591 9 C px 338 6.928980 13 C s 124 -6.276400 5 C py Vector 135 Occ=0.000000D+00 E= 6.713536D-01 MO Center= 6.6D-01, -9.6D-01, -1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 19.287609 6 C s 68 13.318412 3 O s 230 -12.264986 9 C s 96 -11.238486 4 C px 14 -10.071225 1 O s 42 10.015016 2 N px 150 -7.815454 6 C px 122 -7.631136 5 C s 338 6.968056 13 C s 151 -6.286201 6 C py Vector 136 Occ=0.000000D+00 E= 6.934855D-01 MO Center= 8.0D-01, -8.9D-01, -7.9D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 18.098172 6 C s 14 13.215894 1 O s 95 -9.422810 4 C s 68 -9.093139 3 O s 123 -9.137656 5 C px 42 -8.158281 2 N px 43 7.783086 2 N py 230 -7.156422 9 C s 257 -7.121163 10 N s 41 -5.796200 2 N s Vector 137 Occ=0.000000D+00 E= 6.949606D-01 MO Center= 4.2D-01, 1.9D-01, -6.6D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 21.635921 4 C s 149 -19.427664 6 C s 41 7.558293 2 N s 96 6.872086 4 C px 150 6.613157 6 C px 231 5.828162 9 C px 421 -5.520973 19 H s 123 5.248546 5 C px 151 4.810097 6 C py 97 4.746088 4 C py Vector 138 Occ=0.000000D+00 E= 7.066107D-01 MO Center= 1.5D+00, -5.3D-04, 1.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 37.267728 6 C s 230 -30.211615 9 C s 123 -15.584425 5 C px 340 15.037823 13 C py 124 -13.274856 5 C py 151 -12.715895 6 C py 96 -11.781470 4 C px 97 11.835353 4 C py 122 -11.763829 5 C s 338 10.697403 13 C s Vector 139 Occ=0.000000D+00 E= 7.140489D-01 MO Center= 1.3D+00, -4.1D-01, 3.8D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 25.869348 6 C s 95 -18.813690 4 C s 123 -10.206435 5 C px 151 -7.352737 6 C py 230 -6.802102 9 C s 124 -6.691361 5 C py 96 -6.445169 4 C px 122 -5.882692 5 C s 176 5.194879 7 C s 232 -4.982661 9 C py Vector 140 Occ=0.000000D+00 E= 7.263199D-01 MO Center= 2.5D-01, -3.6D-01, 9.6D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 11.222708 2 N s 14 -6.965745 1 O s 97 6.592261 4 C py 124 -5.273675 5 C py 284 -4.225827 11 O s 230 -4.016695 9 C s 260 -3.671654 10 N pz 311 3.475685 12 O s 233 3.228760 9 C pz 232 3.066346 9 C py Vector 141 Occ=0.000000D+00 E= 7.477912D-01 MO Center= 1.6D-01, 1.4D-01, -9.8D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 18.282224 4 C s 340 10.102125 13 C py 230 -8.524148 9 C s 149 -7.073234 6 C s 338 4.936782 13 C s 257 -4.564831 10 N s 232 4.423192 9 C py 336 4.337838 13 C py 172 4.099988 7 C s 177 3.840456 7 C px Vector 142 Occ=0.000000D+00 E= 7.575782D-01 MO Center= 4.9D-01, -4.3D-01, -2.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 12.663849 9 C s 95 -9.792188 4 C s 97 -9.293981 4 C py 338 -7.809557 13 C s 124 7.002362 5 C py 96 6.324230 4 C px 43 5.711189 2 N py 340 -5.586544 13 C py 14 5.279479 1 O s 42 -4.650182 2 N px Vector 143 Occ=0.000000D+00 E= 7.603769D-01 MO Center= -5.2D-02, 6.5D-01, 1.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 19.003563 4 C s 340 11.991539 13 C py 230 -9.797797 9 C s 149 -7.869256 6 C s 311 -6.730363 12 O s 231 6.076608 9 C px 257 5.890805 10 N s 338 4.184464 13 C s 177 4.070995 7 C px 96 -3.544024 4 C px Vector 144 Occ=0.000000D+00 E= 7.716165D-01 MO Center= 3.4D-01, 3.9D-01, 3.6D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 11.674349 4 C s 230 -8.986758 9 C s 340 7.495744 13 C py 232 4.602794 9 C py 231 4.496689 9 C px 233 4.106787 9 C pz 338 4.023941 13 C s 97 2.821524 4 C py 421 -2.787958 19 H s 259 -2.669067 10 N py Vector 145 Occ=0.000000D+00 E= 7.785473D-01 MO Center= 5.3D-01, 3.7D-02, 3.7D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 -18.145639 9 C s 149 16.712028 6 C s 96 -10.932797 4 C px 257 -9.170371 10 N s 150 -8.958697 6 C px 340 8.994280 13 C py 338 8.898528 13 C s 232 8.043007 9 C py 124 -7.036761 5 C py 122 -6.701596 5 C s Vector 146 Occ=0.000000D+00 E= 7.829506D-01 MO Center= -5.3D-01, 4.5D-02, -3.3D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.276681 4 C s 97 6.720816 4 C py 341 6.387342 13 C pz 230 -5.935881 9 C s 257 5.803772 10 N s 231 5.543034 9 C px 411 -5.342274 18 H s 338 5.271961 13 C s 339 -5.294608 13 C px 227 -5.103285 9 C px Vector 147 Occ=0.000000D+00 E= 7.990318D-01 MO Center= 1.1D-01, -8.0D-01, -2.4D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.241309 4 C s 230 -9.483773 9 C s 340 7.202176 13 C py 232 6.997049 9 C py 149 -5.640948 6 C s 178 -5.118355 7 C py 231 4.880889 9 C px 41 -4.150134 2 N s 284 4.062995 11 O s 233 3.344442 9 C pz Vector 148 Occ=0.000000D+00 E= 8.047415D-01 MO Center= 5.7D-01, -4.2D-01, -2.0D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 13.802595 9 C s 97 -10.649526 4 C py 149 -9.746937 6 C s 124 8.771483 5 C py 41 -6.904078 2 N s 338 -5.457384 13 C s 122 4.666539 5 C s 257 -4.583769 10 N s 232 -4.158945 9 C py 14 3.890659 1 O s Vector 149 Occ=0.000000D+00 E= 8.116132D-01 MO Center= 4.5D-01, -3.6D-01, 3.4D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 13.159350 9 C s 340 -9.451909 13 C py 149 -7.938117 6 C s 95 -6.922043 4 C s 231 -6.600240 9 C px 338 -6.372687 13 C s 97 -6.183855 4 C py 123 5.790730 5 C px 257 -5.321223 10 N s 151 4.533178 6 C py Vector 150 Occ=0.000000D+00 E= 8.250455D-01 MO Center= 9.5D-01, -8.4D-01, 1.4D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 14.079191 9 C s 124 10.875542 5 C py 95 -10.058254 4 C s 97 -8.508785 4 C py 232 -7.768569 9 C py 340 -7.170487 13 C py 96 6.615819 4 C px 150 6.046809 6 C px 233 -6.065092 9 C pz 178 6.002355 7 C py Vector 151 Occ=0.000000D+00 E= 8.339586D-01 MO Center= 5.4D-01, 3.1D-01, 1.2D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 9.299649 6 C px 95 8.640943 4 C s 257 -6.995925 10 N s 174 -5.522183 7 C py 231 5.463090 9 C px 146 5.011677 6 C px 335 5.020254 13 C px 228 4.974305 9 C py 145 -4.761848 6 C s 392 -4.733540 16 H s Vector 152 Occ=0.000000D+00 E= 8.378150D-01 MO Center= 5.7D-01, 4.2D-01, 1.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.089518 4 C s 232 7.674981 9 C py 230 -7.018421 9 C s 260 4.376443 10 N pz 178 -4.288961 7 C py 97 4.140822 4 C py 228 4.101713 9 C py 149 -3.854729 6 C s 231 3.839817 9 C px 150 -3.430911 6 C px Vector 153 Occ=0.000000D+00 E= 8.515313D-01 MO Center= 5.4D-01, 1.2D-01, -7.7D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 20.497679 6 C s 95 -16.470487 4 C s 124 -9.716010 5 C py 123 -5.775787 5 C px 118 -5.048994 5 C s 176 4.946195 7 C s 92 4.917572 4 C px 260 -4.565832 10 N pz 284 -4.135330 11 O s 120 -3.995297 5 C py Vector 154 Occ=0.000000D+00 E= 8.634438D-01 MO Center= 1.2D+00, -9.2D-02, 2.7D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 21.864426 4 C s 231 10.547824 9 C px 230 -10.444745 9 C s 340 8.613530 13 C py 97 7.567969 4 C py 149 -7.271416 6 C s 145 6.747478 6 C s 118 6.513861 5 C s 233 6.108528 9 C pz 338 5.705691 13 C s Vector 155 Occ=0.000000D+00 E= 8.881482D-01 MO Center= 7.3D-01, 4.0D-01, 3.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.600966 4 C s 257 6.306225 10 N s 149 -6.219171 6 C s 119 -4.441818 5 C px 226 -4.115047 9 C s 92 -3.926181 4 C px 147 -3.758397 6 C py 365 -3.376573 14 O s 259 -3.317770 10 N py 150 3.266475 6 C px Vector 156 Occ=0.000000D+00 E= 9.034674D-01 MO Center= 1.6D+00, -4.4D-01, 3.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 22.772526 6 C s 230 -14.977405 9 C s 96 -9.951608 4 C px 95 -8.785741 4 C s 122 -7.727764 5 C s 123 -7.155114 5 C px 150 -6.924540 6 C px 147 6.807018 6 C py 151 -6.516436 6 C py 119 6.224493 5 C px Vector 157 Occ=0.000000D+00 E= 9.101132D-01 MO Center= 9.4D-01, -5.5D-01, 1.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 6.854585 6 C s 150 6.828143 6 C px 230 6.849885 9 C s 232 -4.895997 9 C py 177 -4.224827 7 C px 392 -3.532730 16 H s 284 -3.478214 11 O s 257 -3.354055 10 N s 258 -3.357786 10 N px 118 3.265987 5 C s Vector 158 Occ=0.000000D+00 E= 9.251398D-01 MO Center= 1.5D+00, 9.2D-01, 5.2D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 4.335658 9 C s 226 3.855814 9 C s 172 -3.463664 7 C s 149 -3.423887 6 C s 232 -2.822286 9 C py 335 -2.819917 13 C px 118 2.514912 5 C s 231 -2.346821 9 C px 204 -2.263960 8 O px 334 -2.269765 13 C s Vector 159 Occ=0.000000D+00 E= 9.371726D-01 MO Center= 4.7D-01, -3.9D-01, -1.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.304493 4 C s 41 -6.690381 2 N s 93 -4.885668 4 C py 334 4.893480 13 C s 172 4.857322 7 C s 118 -4.745921 5 C s 95 4.710450 4 C s 145 -4.012936 6 C s 37 -3.901134 2 N s 150 -3.275804 6 C px Vector 160 Occ=0.000000D+00 E= 9.534924D-01 MO Center= 4.1D-01, -1.3D-01, -1.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 19.767433 4 C s 230 -16.096730 9 C s 231 11.655364 9 C px 340 9.129864 13 C py 232 8.275889 9 C py 233 7.345231 9 C pz 118 7.104790 5 C s 178 -6.735793 7 C py 93 6.588829 4 C py 92 -5.788236 4 C px Vector 161 Occ=0.000000D+00 E= 9.578289D-01 MO Center= 6.4D-01, -1.1D+00, -1.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.418844 4 C s 41 -13.175343 2 N s 91 9.046446 4 C s 149 -7.526925 6 C s 230 -5.215710 9 C s 340 5.151757 13 C py 172 -4.723640 7 C s 231 4.538148 9 C px 93 -3.863986 4 C py 338 3.869268 13 C s Vector 162 Occ=0.000000D+00 E= 9.732341D-01 MO Center= 6.8D-01, 1.7D-01, 3.8D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.657588 5 C s 145 -6.555840 6 C s 172 5.505430 7 C s 92 -4.902328 4 C px 173 4.926270 7 C px 227 4.546607 9 C px 203 -4.143771 8 O s 231 -4.122700 9 C px 41 -3.804530 2 N s 230 3.752110 9 C s Vector 163 Occ=0.000000D+00 E= 9.789645D-01 MO Center= 1.1D+00, 1.7D-01, 4.9D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 6.508772 9 C s 41 5.196731 2 N s 172 -4.923103 7 C s 173 -4.651906 7 C px 149 -4.604438 6 C s 203 4.273552 8 O s 340 -4.184108 13 C py 95 -4.027439 4 C s 91 -3.853755 4 C s 145 3.675068 6 C s Vector 164 Occ=0.000000D+00 E= 9.891212D-01 MO Center= 5.8D-01, -3.0D-01, 1.4D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 12.338154 9 C s 149 -10.045589 6 C s 226 9.781905 9 C s 118 -8.212773 5 C s 340 -7.327625 13 C py 93 7.141652 4 C py 41 6.803165 2 N s 203 -6.242412 8 O s 338 -6.097657 13 C s 96 5.880339 4 C px Vector 165 Occ=0.000000D+00 E= 1.002023D+00 MO Center= 3.6D-01, 2.6D-01, -3.5D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 11.568225 4 C s 232 7.306875 9 C py 230 -7.048963 9 C s 174 -5.981786 7 C py 231 5.971089 9 C px 145 -5.857502 6 C s 233 4.992308 9 C pz 334 4.898732 13 C s 257 -4.811979 10 N s 228 4.517989 9 C py Vector 166 Occ=0.000000D+00 E= 1.013777D+00 MO Center= -3.1D-01, -1.1D+00, -4.5D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 -6.904030 9 C s 95 6.563461 4 C s 340 5.108232 13 C py 231 5.075090 9 C px 226 -4.188234 9 C s 123 -3.380732 5 C px 150 3.319730 6 C px 92 3.069989 4 C px 229 -2.471775 9 C pz 42 -2.365393 2 N px Vector 167 Occ=0.000000D+00 E= 1.024418D+00 MO Center= 1.3D-01, 6.3D-01, 2.4D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.429450 4 C s 149 -11.648581 6 C s 257 9.673206 10 N s 203 -6.201516 8 O s 177 5.914958 7 C px 340 4.537088 13 C py 230 -4.399133 9 C s 174 4.214013 7 C py 123 4.066204 5 C px 173 4.051463 7 C px Vector 168 Occ=0.000000D+00 E= 1.040401D+00 MO Center= -3.8D-02, -2.4D-01, 5.4D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 12.793305 9 C s 149 -9.613318 6 C s 118 -8.511253 5 C s 92 8.114994 4 C px 226 -7.024708 9 C s 174 6.709263 7 C py 96 6.267153 4 C px 336 -6.257325 13 C py 173 -6.147534 7 C px 227 -6.118940 9 C px Vector 169 Occ=0.000000D+00 E= 1.050117D+00 MO Center= 8.8D-02, -2.5D-02, -6.9D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.449528 4 C s 230 -9.778411 9 C s 91 7.346994 4 C s 257 6.234354 10 N s 231 6.189956 9 C px 41 -5.964770 2 N s 232 4.865832 9 C py 97 4.813459 4 C py 149 -3.948096 6 C s 226 -3.777364 9 C s Vector 170 Occ=0.000000D+00 E= 1.056423D+00 MO Center= -4.7D-01, -3.9D-02, 1.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 21.461645 4 C s 230 -10.414925 9 C s 231 8.819961 9 C px 149 -7.721104 6 C s 340 6.989582 13 C py 232 6.238043 9 C py 97 5.520610 4 C py 338 5.064500 13 C s 91 4.270793 4 C s 233 4.193651 9 C pz Vector 171 Occ=0.000000D+00 E= 1.068968D+00 MO Center= -1.9D-01, 9.3D-01, 2.9D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 19.553793 9 C s 95 -13.537246 4 C s 340 -11.657908 13 C py 231 -9.532545 9 C px 172 8.064023 7 C s 232 -7.187439 9 C py 96 6.097260 4 C px 338 -6.125320 13 C s 97 -5.980602 4 C py 122 6.005769 5 C s Vector 172 Occ=0.000000D+00 E= 1.099255D+00 MO Center= -4.5D-02, -8.9D-01, -1.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.749191 4 C s 41 -9.251479 2 N s 149 -6.683374 6 C s 91 -4.463836 4 C s 232 4.408808 9 C py 231 4.142289 9 C px 257 3.806859 10 N s 178 -3.211227 7 C py 334 3.129554 13 C s 93 -2.940971 4 C py Vector 173 Occ=0.000000D+00 E= 1.107519D+00 MO Center= 2.5D-02, 5.5D-01, 3.5D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.868055 5 C s 91 -8.068849 4 C s 145 -7.740529 6 C s 257 -6.619424 10 N s 226 -6.413864 9 C s 172 6.254928 7 C s 311 4.471313 12 O s 120 4.213405 5 C py 334 3.975870 13 C s 335 3.895217 13 C px Vector 174 Occ=0.000000D+00 E= 1.121034D+00 MO Center= 6.5D-01, -1.8D-01, 9.4D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 21.122144 9 C s 95 -17.466278 4 C s 231 -11.580625 9 C px 232 -9.476636 9 C py 340 -9.442952 13 C py 97 -8.249410 4 C py 257 -7.756490 10 N s 233 -7.164325 9 C pz 96 6.702897 4 C px 145 -6.660620 6 C s Vector 175 Occ=0.000000D+00 E= 1.132029D+00 MO Center= 6.4D-01, 3.1D-01, 1.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 10.098765 9 C s 149 -6.637754 6 C s 97 -4.558058 4 C py 96 4.328040 4 C px 124 4.207566 5 C py 232 -4.131192 9 C py 257 -3.897628 10 N s 122 3.797324 5 C s 226 3.709952 9 C s 338 -3.550019 13 C s Vector 176 Occ=0.000000D+00 E= 1.140857D+00 MO Center= 4.4D-01, -3.6D-01, 8.5D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 15.550670 6 C s 118 -12.993768 5 C s 91 12.913445 4 C s 334 -12.252542 13 C s 172 -11.907258 7 C s 226 10.364559 9 C s 230 10.255389 9 C s 174 8.781933 7 C py 146 -8.345548 6 C px 95 -7.828890 4 C s Vector 177 Occ=0.000000D+00 E= 1.156404D+00 MO Center= 3.4D-01, 1.8D-01, -4.4D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.542543 7 C s 227 -7.356697 9 C px 230 -7.353196 9 C s 173 -5.999340 7 C px 226 -5.811373 9 C s 336 -5.068498 13 C py 92 4.014277 4 C px 229 -4.000397 9 C pz 232 3.943552 9 C py 118 -3.857576 5 C s Vector 178 Occ=0.000000D+00 E= 1.178674D+00 MO Center= 4.5D-01, 4.7D-01, 3.1D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 11.112281 9 C s 145 -9.871083 6 C s 149 -6.661991 6 C s 227 6.478732 9 C px 118 5.847569 5 C s 173 5.818121 7 C px 257 -5.710249 10 N s 231 -5.142098 9 C px 174 -5.049764 7 C py 226 4.955393 9 C s Vector 179 Occ=0.000000D+00 E= 1.190168D+00 MO Center= -5.9D-03, -1.1D+00, -5.1D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 12.055021 6 C s 95 -8.069422 4 C s 334 -6.649746 13 C s 230 -6.139347 9 C s 123 -5.433719 5 C px 92 -4.363331 4 C px 122 -4.179902 5 C s 151 -3.920223 6 C py 14 -3.757260 1 O s 39 -3.384539 2 N py Vector 180 Occ=0.000000D+00 E= 1.201857D+00 MO Center= 5.3D-03, 5.5D-01, 1.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 13.046528 5 C s 91 -11.317259 4 C s 172 11.028505 7 C s 226 -10.205815 9 C s 145 -8.882769 6 C s 95 8.042865 4 C s 146 6.110999 6 C px 173 -5.048103 7 C px 257 -5.062326 10 N s 149 -4.762155 6 C s Vector 181 Occ=0.000000D+00 E= 1.207845D+00 MO Center= 2.1D-01, -2.9D-01, -4.2D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.003131 6 C s 172 6.731415 7 C s 95 -6.080886 4 C s 226 -3.406937 9 C s 178 3.172894 7 C py 231 -3.186454 9 C px 37 3.005360 2 N s 91 -2.943409 4 C s 203 -2.692120 8 O s 150 -2.381313 6 C px Vector 182 Occ=0.000000D+00 E= 1.215715D+00 MO Center= 2.6D-02, 7.0D-01, 6.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.231048 10 N s 95 5.289237 4 C s 230 -5.071510 9 C s 118 4.879042 5 C s 41 -4.311972 2 N s 145 -4.310557 6 C s 227 4.251638 9 C px 253 -4.075221 10 N s 173 3.912823 7 C px 91 -3.811046 4 C s Vector 183 Occ=0.000000D+00 E= 1.230801D+00 MO Center= 3.1D-01, 1.6D-01, 7.4D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 9.912540 9 C s 172 -8.637598 7 C s 149 -7.295250 6 C s 253 -5.315615 10 N s 173 5.216169 7 C px 118 4.816291 5 C s 227 4.650818 9 C px 91 -4.383240 4 C s 145 -4.392471 6 C s 95 3.626421 4 C s Vector 184 Occ=0.000000D+00 E= 1.239856D+00 MO Center= 1.9D-01, -1.3D+00, -3.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 21.932728 4 C s 149 -18.196942 6 C s 172 -11.296402 7 C s 123 7.597412 5 C px 231 6.656066 9 C px 178 -5.509525 7 C py 340 5.317183 13 C py 41 -4.983514 2 N s 37 -4.829130 2 N s 145 4.392259 6 C s Vector 185 Occ=0.000000D+00 E= 1.245818D+00 MO Center= -4.8D-01, 8.3D-01, 1.8D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.485567 6 C s 118 -6.902366 5 C s 230 -6.455086 9 C s 340 5.186549 13 C py 334 4.156122 13 C s 149 4.116684 6 C s 146 -3.950721 6 C px 14 -3.593187 1 O s 172 -3.462832 7 C s 338 3.425611 13 C s Vector 186 Occ=0.000000D+00 E= 1.250218D+00 MO Center= 3.5D-01, -7.2D-01, 1.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.025948 4 C s 149 -6.861031 6 C s 172 -5.090203 7 C s 334 -3.715150 13 C s 123 3.173323 5 C px 233 2.975178 9 C pz 226 2.935285 9 C s 145 2.291183 6 C s 178 -2.230934 7 C py 284 -2.064167 11 O s Vector 187 Occ=0.000000D+00 E= 1.253768D+00 MO Center= -1.5D-01, -2.7D-01, 6.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.235421 4 C s 149 -5.929082 6 C s 118 -5.386071 5 C s 68 4.689906 3 O s 340 4.639853 13 C py 37 -4.051441 2 N s 172 3.889068 7 C s 41 -3.704784 2 N s 311 -3.530692 12 O s 257 3.208758 10 N s Vector 188 Occ=0.000000D+00 E= 1.265383D+00 MO Center= -3.3D-01, 3.2D-01, -2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.771829 6 C s 230 -10.163736 9 C s 340 8.034538 13 C py 96 -7.504683 4 C px 124 -6.984643 5 C py 338 6.053281 13 C s 91 4.197818 4 C s 178 -4.183891 7 C py 232 4.141429 9 C py 122 -3.803847 5 C s Vector 189 Occ=0.000000D+00 E= 1.265616D+00 MO Center= -1.4D-01, -3.4D-02, 2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 12.346321 6 C s 95 -10.165841 4 C s 118 -9.981837 5 C s 230 9.399895 9 C s 172 -8.946151 7 C s 340 -6.206000 13 C py 231 -5.216323 9 C px 146 -4.919594 6 C px 174 4.318430 7 C py 120 -3.836143 5 C py Vector 190 Occ=0.000000D+00 E= 1.272863D+00 MO Center= -1.8D-01, 7.3D-01, 5.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.615170 6 C s 334 -6.276040 13 C s 68 4.817709 3 O s 95 4.647374 4 C s 91 4.134090 4 C s 93 3.917113 4 C py 172 -3.935104 7 C s 257 -3.427970 10 N s 38 3.314376 2 N px 120 -3.233060 5 C py Vector 191 Occ=0.000000D+00 E= 1.281649D+00 MO Center= 2.9D-02, 3.4D-01, 1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.674443 5 C s 95 5.568548 4 C s 41 -5.275600 2 N s 230 -5.053729 9 C s 231 4.959063 9 C px 91 -4.738352 4 C s 365 4.063344 14 O s 145 -3.315810 6 C s 341 3.271011 13 C pz 14 3.160280 1 O s Vector 192 Occ=0.000000D+00 E= 1.286641D+00 MO Center= -7.1D-01, -1.4D-01, -2.7D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.775235 7 C s 145 -5.020257 6 C s 118 4.557000 5 C s 91 -4.073157 4 C s 257 3.685942 10 N s 230 -3.527954 9 C s 226 -3.363737 9 C s 96 -3.061568 4 C px 149 3.057103 6 C s 41 -2.875090 2 N s Vector 193 Occ=0.000000D+00 E= 1.300139D+00 MO Center= 2.5D-01, -4.2D-01, -7.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 13.291802 6 C s 174 6.388894 7 C py 284 -5.590868 11 O s 149 -5.324086 6 C s 365 -4.991586 14 O s 118 -4.856629 5 C s 120 -4.724489 5 C py 172 -4.669442 7 C s 226 -4.364080 9 C s 311 4.173947 12 O s Vector 194 Occ=0.000000D+00 E= 1.313263D+00 MO Center= 3.7D-02, -7.2D-02, 4.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 11.016608 9 C s 95 -7.922095 4 C s 340 -7.705357 13 C py 231 -7.358005 9 C px 41 6.980022 2 N s 226 6.636060 9 C s 334 6.159330 13 C s 173 5.357622 7 C px 178 4.944313 7 C py 122 4.877939 5 C s Vector 195 Occ=0.000000D+00 E= 1.321053D+00 MO Center= -4.7D-01, 8.7D-01, 3.3D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 7.477206 9 C s 231 -6.171437 9 C px 257 -5.972440 10 N s 95 -5.431593 4 C s 340 -4.993472 13 C py 284 3.711310 11 O s 258 3.298218 10 N px 92 -3.274907 4 C px 96 3.173889 4 C px 336 3.138516 13 C py Vector 196 Occ=0.000000D+00 E= 1.322204D+00 MO Center= -1.3D-01, -1.3D+00, -4.9D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 29.976664 6 C s 95 -26.720154 4 C s 123 -9.869592 5 C px 124 -8.556910 5 C py 231 -6.229626 9 C px 96 -5.870123 4 C px 151 -5.701075 6 C py 150 -4.887829 6 C px 122 -4.667445 5 C s 91 4.635855 4 C s Vector 197 Occ=0.000000D+00 E= 1.335428D+00 MO Center= -3.4D-01, -8.9D-01, -2.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -9.963933 6 C s 14 9.383781 1 O s 43 6.934580 2 N py 68 -6.144184 3 O s 230 5.844968 9 C s 97 -5.692013 4 C py 91 5.468434 4 C s 334 -5.422389 13 C s 42 -5.321383 2 N px 284 4.614986 11 O s Vector 198 Occ=0.000000D+00 E= 1.342555D+00 MO Center= -5.7D-01, 1.9D-01, -3.4D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 4.303524 11 O s 365 4.000541 14 O s 95 3.934387 4 C s 172 3.778894 7 C s 260 3.574844 10 N pz 145 -3.458839 6 C s 341 3.291275 13 C pz 311 -3.171188 12 O s 68 2.977398 3 O s 337 2.975730 13 C pz Vector 199 Occ=0.000000D+00 E= 1.345267D+00 MO Center= 4.3D-02, 7.9D-01, 2.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -8.042256 9 C s 172 7.381965 7 C s 334 6.796033 13 C s 227 -5.371193 9 C px 68 -4.977640 3 O s 173 -4.988028 7 C px 149 -4.573266 6 C s 311 -4.380414 12 O s 230 4.203658 9 C s 42 -3.897713 2 N px Vector 200 Occ=0.000000D+00 E= 1.351220D+00 MO Center= 7.0D-01, 1.6D-01, 1.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -9.471904 5 C s 95 8.634665 4 C s 149 -7.813424 6 C s 257 -6.498182 10 N s 147 -5.382004 6 C py 91 4.843385 4 C s 120 -4.461516 5 C py 311 3.281603 12 O s 41 3.213677 2 N s 340 2.964596 13 C py Vector 201 Occ=0.000000D+00 E= 1.366231D+00 MO Center= -1.9D-01, 1.1D+00, 4.0D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.976605 7 C s 118 8.169755 5 C s 149 7.883010 6 C s 311 7.873384 12 O s 145 -7.681647 6 C s 230 -7.166405 9 C s 260 -6.790704 10 N pz 233 6.616048 9 C pz 284 -5.026209 11 O s 97 4.546199 4 C py Vector 202 Occ=0.000000D+00 E= 1.379028D+00 MO Center= -3.1D-01, -4.5D-01, -2.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.962683 5 C s 95 -7.764309 4 C s 14 -7.233161 1 O s 38 5.223573 2 N px 145 -5.224228 6 C s 41 4.782503 2 N s 92 -4.565671 4 C px 230 4.466353 9 C s 68 4.223253 3 O s 93 4.242785 4 C py Vector 203 Occ=0.000000D+00 E= 1.379955D+00 MO Center= 2.3D-01, 1.2D-01, -2.5D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.828635 4 C s 230 -11.967365 9 C s 340 9.498281 13 C py 284 6.832676 11 O s 232 6.301915 9 C py 231 5.215567 9 C px 311 -5.229785 12 O s 334 4.931148 13 C s 338 4.572263 13 C s 233 4.189269 9 C pz Vector 204 Occ=0.000000D+00 E= 1.394661D+00 MO Center= 9.5D-02, 3.9D-01, 1.3D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.588043 4 C s 91 6.176554 4 C s 145 -5.626958 6 C s 172 5.394939 7 C s 149 -5.103373 6 C s 334 -5.082377 13 C s 340 5.057052 13 C py 41 4.326657 2 N s 230 -4.297050 9 C s 227 -4.120526 9 C px Vector 205 Occ=0.000000D+00 E= 1.409078D+00 MO Center= -7.0D-01, -2.1D-01, -3.1D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.426744 6 C s 340 10.730988 13 C py 334 10.274904 13 C s 230 -10.104408 9 C s 257 -8.911257 10 N s 68 -7.451510 3 O s 42 -5.882393 2 N px 123 -5.524927 5 C px 93 -4.798766 4 C py 172 -4.742369 7 C s Vector 206 Occ=0.000000D+00 E= 1.418844D+00 MO Center= 7.8D-02, -3.2D-01, -1.5D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.062285 4 C s 149 -11.034428 6 C s 145 10.684330 6 C s 118 -8.540022 5 C s 284 7.867199 11 O s 37 7.267576 2 N s 334 -7.002857 13 C s 311 -6.653514 12 O s 230 -6.199199 9 C s 260 6.134655 10 N pz Vector 207 Occ=0.000000D+00 E= 1.427253D+00 MO Center= 5.4D-01, -2.5D-01, 5.9D-03, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 6.359966 4 C px 119 5.523032 5 C px 145 -5.472989 6 C s 118 -5.342670 5 C s 226 4.629515 9 C s 334 4.411789 13 C s 91 3.915492 4 C s 172 -3.242897 7 C s 93 -3.128414 4 C py 173 3.068886 7 C px Vector 208 Occ=0.000000D+00 E= 1.441978D+00 MO Center= 2.2D-01, -6.0D-01, -1.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.468526 7 C s 68 6.133200 3 O s 334 5.545109 13 C s 149 5.435877 6 C s 91 -4.270517 4 C s 42 4.176415 2 N px 145 -4.133848 6 C s 14 -3.883519 1 O s 174 -3.645294 7 C py 257 -3.645468 10 N s Vector 209 Occ=0.000000D+00 E= 1.458666D+00 MO Center= 4.2D-01, -1.3D+00, -2.2D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 12.905144 4 C s 172 -12.164514 7 C s 147 11.221127 6 C py 119 11.085379 5 C px 92 7.241215 4 C px 95 -6.736452 4 C s 174 6.664125 7 C py 145 4.841035 6 C s 340 -4.698188 13 C py 173 -4.547376 7 C px Vector 210 Occ=0.000000D+00 E= 1.464739D+00 MO Center= 2.7D-01, -5.4D-02, -4.2D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 8.324892 5 C s 92 -5.782360 4 C px 119 -4.203730 5 C px 95 3.813542 4 C s 93 3.513918 4 C py 336 3.522649 13 C py 91 -3.403899 4 C s 145 -2.548917 6 C s 228 2.451917 9 C py 98 2.325071 4 C pz Vector 211 Occ=0.000000D+00 E= 1.477375D+00 MO Center= 6.1D-02, -1.7D-01, -1.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 14.130166 13 C s 226 -12.225461 9 C s 228 7.549441 9 C py 145 -7.222193 6 C s 335 6.059768 13 C px 172 5.810372 7 C s 118 5.109612 5 C s 91 -4.969990 4 C s 174 -4.352345 7 C py 311 -4.256234 12 O s Vector 212 Occ=0.000000D+00 E= 1.494986D+00 MO Center= 3.2D-01, -3.3D-01, -2.8D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 11.808064 4 C s 149 11.534045 6 C s 118 -8.805796 5 C s 95 -6.597260 4 C s 124 -6.288544 5 C py 334 -5.610348 13 C s 119 5.032478 5 C px 230 -4.876211 9 C s 97 4.696104 4 C py 92 4.432270 4 C px Vector 213 Occ=0.000000D+00 E= 1.503147D+00 MO Center= 2.7D-01, -3.8D-01, 4.0D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 10.723505 9 C s 149 -7.642115 6 C s 173 7.408966 7 C px 226 7.345200 9 C s 147 -7.090283 6 C py 340 -7.029621 13 C py 119 -5.813303 5 C px 91 -5.084599 4 C s 123 4.636200 5 C px 174 -4.507212 7 C py Vector 214 Occ=0.000000D+00 E= 1.512164D+00 MO Center= 3.2D-01, 3.9D-01, 2.0D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 173 -7.081860 7 C px 226 -6.664892 9 C s 145 6.502452 6 C s 227 -6.175859 9 C px 147 4.906555 6 C py 174 3.967842 7 C py 257 -3.544964 10 N s 284 3.325155 11 O s 334 -3.232805 13 C s 95 2.268637 4 C s Vector 215 Occ=0.000000D+00 E= 1.523917D+00 MO Center= 3.0D-01, -1.6D-01, -1.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 6.335445 4 C px 119 5.130090 5 C px 93 -4.679323 4 C py 95 -4.553889 4 C s 334 4.493464 13 C s 336 -4.473515 13 C py 118 -4.109470 5 C s 68 -3.632175 3 O s 147 2.799597 6 C py 229 -2.774685 9 C pz Vector 216 Occ=0.000000D+00 E= 1.527732D+00 MO Center= -4.5D-02, -1.4D-02, -6.5D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 9.033461 7 C s 149 8.179948 6 C s 284 -6.928263 11 O s 226 -4.651181 9 C s 95 -4.613358 4 C s 311 4.351103 12 O s 230 -4.089808 9 C s 334 -3.879138 13 C s 123 -3.675321 5 C px 260 -3.625424 10 N pz Vector 217 Occ=0.000000D+00 E= 1.557405D+00 MO Center= -2.7D-01, 5.2D-01, -1.7D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.349533 4 C s 172 -11.930081 7 C s 118 -9.574125 5 C s 230 -9.595594 9 C s 227 8.970629 9 C px 226 8.127430 9 C s 231 7.656255 9 C px 173 7.397975 7 C px 334 7.351725 13 C s 340 5.908488 13 C py Vector 218 Occ=0.000000D+00 E= 1.560348D+00 MO Center= 1.1D+00, -6.8D-01, 1.5D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.361772 4 C s 145 9.419020 6 C s 91 8.918984 4 C s 172 -8.180826 7 C s 226 7.619640 9 C s 334 -7.256075 13 C s 149 -6.731746 6 C s 118 -5.616512 5 C s 120 -5.501886 5 C py 124 -4.965080 5 C py Vector 219 Occ=0.000000D+00 E= 1.570021D+00 MO Center= -2.2D-02, 7.6D-01, 1.9D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 16.993961 9 C s 173 8.551357 7 C px 334 -6.969215 13 C s 147 -6.779631 6 C py 257 -4.335875 10 N s 119 -3.881716 5 C px 93 3.723660 4 C py 149 3.674028 6 C s 174 -3.376078 7 C py 120 -3.245691 5 C py Vector 220 Occ=0.000000D+00 E= 1.594254D+00 MO Center= 5.1D-01, 1.5D-01, 1.6D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 12.988080 13 C s 226 -11.165492 9 C s 149 -6.602472 6 C s 93 -4.966674 4 C py 95 4.722045 4 C s 91 -4.381314 4 C s 172 4.254110 7 C s 228 4.098335 9 C py 203 3.864338 8 O s 145 -3.713126 6 C s Vector 221 Occ=0.000000D+00 E= 1.604527D+00 MO Center= 6.2D-01, -2.0D-02, -7.4D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.170581 5 C s 95 6.665782 4 C s 91 -6.526623 4 C s 150 5.618600 6 C px 172 5.506388 7 C s 149 -4.826446 6 C s 119 -4.392164 5 C px 92 -4.272042 4 C px 334 -4.168230 13 C s 335 -4.176024 13 C px Vector 222 Occ=0.000000D+00 E= 1.628066D+00 MO Center= -1.3D-01, 7.1D-01, -1.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 14.208390 4 C s 334 -11.683025 13 C s 145 10.640547 6 C s 172 -10.033082 7 C s 118 -8.761639 5 C s 230 8.746200 9 C s 226 8.698021 9 C s 95 -7.469983 4 C s 340 -5.717275 13 C py 93 4.757193 4 C py Vector 223 Occ=0.000000D+00 E= 1.637027D+00 MO Center= 5.0D-01, -4.4D-01, -4.4D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 14.074095 6 C s 230 -13.463218 9 C s 96 -8.604009 4 C px 150 -7.310986 6 C px 338 7.334807 13 C s 340 6.895537 13 C py 124 -6.529598 5 C py 226 -6.110962 9 C s 97 5.860378 4 C py 122 -5.374853 5 C s Vector 224 Occ=0.000000D+00 E= 1.652644D+00 MO Center= 1.4D+00, 4.9D-01, 6.1D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.339004 6 C s 230 -7.266519 9 C s 123 -4.862384 5 C px 172 4.863202 7 C s 231 4.285874 9 C px 151 -4.048284 6 C py 122 -3.800672 5 C s 124 -3.730601 5 C py 199 -3.605884 8 O s 338 3.575224 13 C s Vector 225 Occ=0.000000D+00 E= 1.679421D+00 MO Center= -4.5D-01, -6.0D-02, -1.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.462706 4 C s 149 -6.010586 6 C s 334 -5.857282 13 C s 257 4.839952 10 N s 118 -3.837195 5 C s 91 3.573085 4 C s 365 2.929640 14 O s 93 2.829790 4 C py 231 2.671281 9 C px 228 -2.250391 9 C py Vector 226 Occ=0.000000D+00 E= 1.690702D+00 MO Center= 6.4D-02, -3.6D-01, 4.9D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.078261 13 C s 226 -7.582156 9 C s 173 -5.176231 7 C px 228 4.499964 9 C py 95 -4.432136 4 C s 91 -4.071010 4 C s 147 3.898781 6 C py 257 -3.548234 10 N s 337 3.489204 13 C pz 149 3.012544 6 C s Vector 227 Occ=0.000000D+00 E= 1.699239D+00 MO Center= -1.4D-01, 1.5D-01, -2.7D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.339638 10 N s 149 -5.640800 6 C s 284 -5.527786 11 O s 227 4.329330 9 C px 95 4.107094 4 C s 173 3.859805 7 C px 361 -3.832430 14 O s 172 -3.434311 7 C s 341 3.431418 13 C pz 226 3.265017 9 C s Vector 228 Occ=0.000000D+00 E= 1.728425D+00 MO Center= -2.7D-02, 9.8D-02, 2.8D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 5.518151 9 C s 340 -4.688546 13 C py 172 4.556516 7 C s 231 -4.261966 9 C px 95 -3.692644 4 C s 145 -2.922814 6 C s 14 -2.470572 1 O s 233 -2.387889 9 C pz 365 -2.176726 14 O s 199 -2.161117 8 O s Vector 229 Occ=0.000000D+00 E= 1.732020D+00 MO Center= -4.9D-01, -6.0D-01, -1.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.374888 6 C s 95 -8.982744 4 C s 123 -4.462934 5 C px 411 -3.853929 18 H s 68 -3.596996 3 O s 335 -3.448331 13 C px 233 -3.042902 9 C pz 227 -2.981394 9 C px 145 2.603370 6 C s 151 -2.580632 6 C py Vector 230 Occ=0.000000D+00 E= 1.748742D+00 MO Center= 5.6D-01, -1.2D-01, 2.8D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 -8.215073 9 C s 226 7.799131 9 C s 124 -6.335088 5 C py 97 5.499519 4 C py 95 5.314921 4 C s 172 -4.653757 7 C s 232 4.663534 9 C py 120 -4.393054 5 C py 381 -3.658475 15 H s 231 3.535309 9 C px Vector 231 Occ=0.000000D+00 E= 1.783129D+00 MO Center= -5.6D-01, 8.2D-01, 2.7D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 9.382254 10 N s 284 -4.825867 11 O s 118 -4.424598 5 C s 311 -4.213789 12 O s 253 -4.054250 10 N s 41 3.135538 2 N s 93 2.975202 4 C py 37 2.759418 2 N s 226 2.685051 9 C s 307 2.584112 12 O s Vector 232 Occ=0.000000D+00 E= 1.798198D+00 MO Center= -6.2D-01, -6.2D-01, -8.1D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 7.998064 4 C s 257 6.748613 10 N s 95 -6.297496 4 C s 41 5.905016 2 N s 37 -5.816934 2 N s 118 -4.897480 5 C s 93 -4.568602 4 C py 149 4.395234 6 C s 14 -4.088372 1 O s 119 3.817905 5 C px Vector 233 Occ=0.000000D+00 E= 1.806073D+00 MO Center= -2.1D-01, -3.9D-01, -3.9D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.747314 6 C s 41 5.547749 2 N s 253 5.517864 10 N s 226 -4.889482 9 C s 118 4.696162 5 C s 227 4.361230 9 C px 97 4.102066 4 C py 124 -3.962931 5 C py 311 3.683309 12 O s 37 -3.615929 2 N s Vector 234 Occ=0.000000D+00 E= 1.809124D+00 MO Center= 8.1D-02, -5.0D-01, -5.2D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 10.034739 9 C s 95 -7.656352 4 C s 97 -6.546048 4 C py 226 6.091131 9 C s 231 -5.947699 9 C px 124 5.585098 5 C py 37 -5.410658 2 N s 340 -5.436308 13 C py 338 -4.824624 13 C s 92 -4.602793 4 C px Vector 235 Occ=0.000000D+00 E= 1.820209D+00 MO Center= -6.7D-01, -1.5D+00, -6.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 17.015965 2 N s 95 -11.570256 4 C s 91 -7.487121 4 C s 149 7.288513 6 C s 68 -6.090722 3 O s 14 -5.688627 1 O s 226 4.866045 9 C s 257 -4.800886 10 N s 97 4.064965 4 C py 340 -4.047633 13 C py Vector 236 Occ=0.000000D+00 E= 1.845487D+00 MO Center= -3.7D-01, 1.2D-01, 2.9D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 13.055558 4 C s 118 -12.803377 5 C s 257 -7.665801 10 N s 145 7.305177 6 C s 149 7.195075 6 C s 14 -6.196691 1 O s 41 6.026162 2 N s 311 4.162355 12 O s 95 -4.066979 4 C s 119 4.047042 5 C px Vector 237 Occ=0.000000D+00 E= 1.849664D+00 MO Center= 5.4D-01, -6.7D-02, 2.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 13.165279 13 C s 91 -11.695788 4 C s 226 -9.784810 9 C s 118 8.411220 5 C s 335 6.877500 13 C px 228 6.432163 9 C py 172 5.958351 7 C s 95 5.389177 4 C s 93 -5.286614 4 C py 146 5.292919 6 C px Vector 238 Occ=0.000000D+00 E= 1.871801D+00 MO Center= -1.2D-01, -2.3D-01, 6.2D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 11.152175 7 C s 226 -10.451995 9 C s 145 -10.258653 6 C s 118 10.053634 5 C s 230 -10.059124 9 C s 91 -8.036949 4 C s 149 6.470062 6 C s 334 6.004952 13 C s 340 5.429344 13 C py 311 4.929410 12 O s Vector 239 Occ=0.000000D+00 E= 1.873085D+00 MO Center= 5.7D-01, 7.5D-01, 4.6D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -10.098399 6 C s 118 9.310391 5 C s 149 7.483738 6 C s 172 7.254222 7 C s 227 -6.825130 9 C px 257 -6.044265 10 N s 230 -4.434197 9 C s 91 -4.266670 4 C s 173 -4.157164 7 C px 96 -3.891265 4 C px Vector 240 Occ=0.000000D+00 E= 1.913985D+00 MO Center= -1.4D-01, -5.0D-01, -1.7D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.412697 3 O s 149 6.271505 6 C s 145 -4.988681 6 C s 14 -4.774950 1 O s 42 4.604175 2 N px 284 4.605677 11 O s 96 -3.908863 4 C px 230 -3.886031 9 C s 150 -3.794117 6 C px 95 -3.354813 4 C s Vector 241 Occ=0.000000D+00 E= 1.925285D+00 MO Center= 2.0D-01, 5.8D-03, 8.9D-03, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.094214 6 C s 230 -7.043559 9 C s 172 5.860967 7 C s 14 5.819150 1 O s 91 -5.600972 4 C s 118 4.782139 5 C s 226 -4.795355 9 C s 68 -4.250273 3 O s 334 4.246924 13 C s 227 -3.611875 9 C px Vector 242 Occ=0.000000D+00 E= 1.933206D+00 MO Center= -3.9D-01, 9.5D-01, 3.9D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.081262 6 C s 311 7.558719 12 O s 284 -6.368472 11 O s 68 5.442887 3 O s 118 5.307809 5 C s 14 -5.107828 1 O s 91 -4.957257 4 C s 260 -4.814255 10 N pz 42 4.229516 2 N px 145 -4.248265 6 C s Vector 243 Occ=0.000000D+00 E= 1.950362D+00 MO Center= -4.7D-01, -1.3D-01, 4.6D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -7.118512 3 O s 14 6.858237 1 O s 42 -5.361378 2 N px 43 3.466956 2 N py 311 3.316131 12 O s 91 3.033895 4 C s 95 -3.036833 4 C s 64 2.852951 3 O s 10 -2.804798 1 O s 118 -2.425147 5 C s Vector 244 Occ=0.000000D+00 E= 1.953642D+00 MO Center= 6.0D-01, 9.0D-01, 5.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 24.139471 6 C s 118 -18.494494 5 C s 172 -14.075696 7 C s 91 10.129095 4 C s 174 10.062357 7 C py 334 -9.392731 13 C s 146 -7.674704 6 C px 226 6.492084 9 C s 120 -6.456731 5 C py 228 -4.909865 9 C py Vector 245 Occ=0.000000D+00 E= 1.976970D+00 MO Center= -4.2D-01, -9.8D-02, 5.9D-03, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 10.562209 5 C s 145 -6.969881 6 C s 230 -6.863192 9 C s 93 -6.076693 4 C py 149 5.125128 6 C s 340 4.170629 13 C py 96 -3.764472 4 C px 336 -3.732965 13 C py 39 -3.687328 2 N py 284 3.682340 11 O s Vector 246 Occ=0.000000D+00 E= 1.987111D+00 MO Center= -1.6D-01, -8.2D-01, -3.6D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 12.379565 13 C s 226 -10.211678 9 C s 145 -8.502761 6 C s 172 7.309942 7 C s 93 -6.091609 4 C py 228 4.830663 9 C py 38 -4.660850 2 N px 174 -4.418168 7 C py 335 4.109547 13 C px 37 -3.675148 2 N s Vector 247 Occ=0.000000D+00 E= 2.012547D+00 MO Center= 6.4D-01, 1.0D-01, 1.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 11.226470 5 C s 230 -9.804349 9 C s 145 -8.914016 6 C s 149 7.799586 6 C s 334 5.150832 13 C s 340 4.991247 13 C py 97 4.671668 4 C py 124 -4.384964 5 C py 91 -4.347388 4 C s 336 4.331655 13 C py Vector 248 Occ=0.000000D+00 E= 2.022452D+00 MO Center= -5.2D-01, 5.2D-01, -4.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.463145 4 C s 334 -7.496711 13 C s 226 7.420364 9 C s 230 -5.230890 9 C s 41 -4.734170 2 N s 92 -4.432359 4 C px 93 4.034897 4 C py 340 3.813351 13 C py 336 3.542801 13 C py 253 -3.479755 10 N s Vector 249 Occ=0.000000D+00 E= 2.058221D+00 MO Center= -1.6D-01, 2.0D-01, 9.8D-03, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 10.675138 5 C s 145 -9.623672 6 C s 92 -7.684586 4 C px 230 -4.768301 9 C s 95 4.249447 4 C s 39 -3.962123 2 N py 37 -3.703215 2 N s 336 3.675599 13 C py 174 -3.342220 7 C py 256 -3.088395 10 N pz Vector 250 Occ=0.000000D+00 E= 2.063976D+00 MO Center= -4.6D-01, -3.0D-01, -4.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.287161 4 C s 334 -6.106405 13 C s 149 5.335937 6 C s 172 4.004393 7 C s 118 -3.616218 5 C s 230 -3.520863 9 C s 145 -3.477243 6 C s 92 2.852561 4 C px 390 2.394752 16 H s 38 -2.379149 2 N px Vector 251 Occ=0.000000D+00 E= 2.088298D+00 MO Center= 7.3D-02, 1.9D-01, 5.3D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 12.558222 7 C s 226 -9.262203 9 C s 145 -9.133897 6 C s 174 -5.156570 7 C py 228 4.076213 9 C py 93 3.984142 4 C py 41 3.440621 2 N s 146 3.400029 6 C px 336 3.146707 13 C py 91 3.109059 4 C s Vector 252 Occ=0.000000D+00 E= 2.103541D+00 MO Center= -4.1D-01, 1.4D+00, 5.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 7.337759 10 N s 334 -6.293297 13 C s 257 -5.958764 10 N s 145 5.072329 6 C s 93 4.876667 4 C py 91 4.348071 4 C s 226 -4.329226 9 C s 149 4.137407 6 C s 336 3.244179 13 C py 335 -2.956566 13 C px Vector 253 Occ=0.000000D+00 E= 2.130428D+00 MO Center= 1.6D-01, -4.8D-01, -1.3D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.247025 7 C s 118 4.337928 5 C s 145 -3.488565 6 C s 92 -3.221335 4 C px 230 2.701065 9 C s 226 -2.635855 9 C s 10 -2.240666 1 O s 227 -2.240608 9 C px 38 2.199636 2 N px 91 -2.125435 4 C s Vector 254 Occ=0.000000D+00 E= 2.137116D+00 MO Center= 3.0D-01, 1.6D-01, 4.5D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 5.589620 2 N s 95 3.843156 4 C s 172 3.786802 7 C s 93 3.663374 4 C py 91 -3.572573 4 C s 119 -2.689989 5 C px 334 -2.654098 13 C s 147 -2.516768 6 C py 232 2.118555 9 C py 120 -2.050667 5 C py Vector 255 Occ=0.000000D+00 E= 2.151501D+00 MO Center= -1.4D-01, -1.2D+00, -5.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 7.966734 2 N s 92 6.302898 4 C px 118 -5.496418 5 C s 39 4.092764 2 N py 68 3.155069 3 O s 253 -3.040735 10 N s 119 2.989869 5 C px 340 -2.740030 13 C py 41 -2.688861 2 N s 42 1.991585 2 N px Vector 256 Occ=0.000000D+00 E= 2.170319D+00 MO Center= 5.5D-01, 4.9D-02, 1.6D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 6.077768 9 C px 172 -5.460805 7 C s 336 4.890713 13 C py 173 4.702132 7 C px 37 4.491298 2 N s 145 3.948688 6 C s 226 3.610197 9 C s 118 -3.508063 5 C s 93 3.410414 4 C py 147 -3.173040 6 C py Vector 257 Occ=0.000000D+00 E= 2.216858D+00 MO Center= -7.1D-02, -1.3D-01, -9.3D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.170654 5 C s 226 -4.256760 9 C s 172 4.195548 7 C s 390 -3.304891 16 H s 145 -3.024313 6 C s 146 3.019964 6 C px 380 2.763563 15 H s 162 2.682246 6 C d 2 199 2.612065 8 O s 120 2.357633 5 C py Vector 258 Occ=0.000000D+00 E= 2.245121D+00 MO Center= -1.5D-01, -2.8D-01, -2.4D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 8.676649 4 C s 336 4.795966 13 C py 172 -4.329531 7 C s 145 4.244066 6 C s 334 -4.039904 13 C s 230 -3.169102 9 C s 380 -3.169440 15 H s 37 -2.879121 2 N s 174 2.856328 7 C py 104 -2.677376 4 C d -2 Vector 259 Occ=0.000000D+00 E= 2.260745D+00 MO Center= -2.7D-01, -1.8D-01, -2.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.702777 6 C s 92 4.332106 4 C px 118 -4.125172 5 C s 336 -4.078013 13 C py 199 3.134058 8 O s 174 3.017645 7 C py 172 -2.768702 7 C s 228 -2.718572 9 C py 390 -2.643341 16 H s 119 2.493834 5 C px Vector 260 Occ=0.000000D+00 E= 2.307199D+00 MO Center= -5.9D-01, -4.4D-01, -1.2D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.014310 7 C s 226 -3.550830 9 C s 334 3.232280 13 C s 228 3.075928 9 C py 95 -2.971213 4 C s 230 2.263741 9 C s 174 -2.048455 7 C py 118 -1.921218 5 C s 145 -1.797178 6 C s 91 1.617208 4 C s Vector 261 Occ=0.000000D+00 E= 2.324791D+00 MO Center= -3.3D-01, 2.6D-01, -6.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.557043 7 C s 334 4.955244 13 C s 227 -4.898211 9 C px 91 -4.438287 4 C s 226 -4.427222 9 C s 336 -4.439386 13 C py 93 -4.108169 4 C py 173 -3.794461 7 C px 92 2.957564 4 C px 145 -2.142263 6 C s Vector 262 Occ=0.000000D+00 E= 2.344334D+00 MO Center= -3.0D-02, 6.4D-01, 1.5D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.869153 6 C s 226 -4.214895 9 C s 173 -3.407351 7 C px 91 3.322792 4 C s 95 -2.673609 4 C s 257 -2.548328 10 N s 123 -2.456927 5 C px 227 -2.383335 9 C px 230 -2.173457 9 C s 253 2.148144 10 N s Vector 263 Occ=0.000000D+00 E= 2.370553D+00 MO Center= -4.3D-01, 4.8D-01, -2.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.487194 13 C s 91 -5.790952 4 C s 118 5.098098 5 C s 226 -4.287443 9 C s 145 -3.981567 6 C s 199 3.675335 8 O s 95 -3.630504 4 C s 172 3.352937 7 C s 380 2.888944 15 H s 146 2.835296 6 C px Vector 264 Occ=0.000000D+00 E= 2.449254D+00 MO Center= -7.7D-01, -1.5D+00, -5.5D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.376860 4 C s 91 -3.051597 4 C s 334 3.051670 13 C s 361 -2.588767 14 O s 257 2.539090 10 N s 230 -2.379047 9 C s 149 -1.913923 6 C s 340 1.804193 13 C py 231 1.787501 9 C px 253 -1.683174 10 N s Vector 265 Occ=0.000000D+00 E= 2.471910D+00 MO Center= 1.8D-01, 1.3D+00, 1.2D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.005409 13 C s 199 5.782825 8 O s 361 -5.608470 14 O s 226 -5.551340 9 C s 400 -4.934178 17 H s 91 -4.233947 4 C s 118 3.405640 5 C s 149 3.329317 6 C s 95 -3.187852 4 C s 228 2.850176 9 C py Vector 266 Occ=0.000000D+00 E= 2.508233D+00 MO Center= 1.3D+00, 1.3D+00, 4.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.917740 4 C s 149 -4.755484 6 C s 400 4.772885 17 H s 200 -4.028555 8 O px 118 3.086922 5 C s 390 -2.822659 16 H s 203 2.660983 8 O s 185 -2.619445 7 C d -2 227 -2.578605 9 C px 91 -2.474331 4 C s Vector 267 Occ=0.000000D+00 E= 2.524368D+00 MO Center= 2.0D-01, 4.2D-01, -2.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 7.702719 8 O s 226 -5.549613 9 C s 361 5.491752 14 O s 172 -3.914391 7 C s 337 3.653195 13 C pz 174 -3.330451 7 C py 201 -3.257517 8 O py 420 -2.998621 19 H s 173 -2.758809 7 C px 400 -2.500712 17 H s Vector 268 Occ=0.000000D+00 E= 2.559335D+00 MO Center= -4.4D-01, 2.7D-01, -1.1D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.445030 4 C s 149 -6.539440 6 C s 420 6.053484 19 H s 91 -4.803858 4 C s 336 -4.776773 13 C py 172 4.717281 7 C s 365 3.694508 14 O s 231 3.584216 9 C px 93 -3.047780 4 C py 92 2.992685 4 C px Vector 269 Occ=0.000000D+00 E= 2.570918D+00 MO Center= 7.1D-01, 1.3D+00, 4.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.932316 4 C s 172 -8.580130 7 C s 230 -7.069761 9 C s 199 6.950824 8 O s 231 6.131318 9 C px 340 5.194230 13 C py 226 4.289359 9 C s 178 -4.102324 7 C py 203 3.098523 8 O s 232 3.094176 9 C py Vector 270 Occ=0.000000D+00 E= 2.599714D+00 MO Center= 9.5D-01, 6.7D-01, 2.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 9.385612 7 C s 226 -6.243332 9 C s 91 -5.722597 4 C s 230 5.043873 9 C s 95 -4.980872 4 C s 118 4.516102 5 C s 334 4.280625 13 C s 390 -3.927689 16 H s 145 -3.475728 6 C s 162 3.023894 6 C d 2 Vector 271 Occ=0.000000D+00 E= 2.649570D+00 MO Center= 6.0D-01, 3.8D-01, 1.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.820115 13 C s 149 -4.937564 6 C s 91 -4.566885 4 C s 118 4.071508 5 C s 226 -3.479120 9 C s 95 3.132899 4 C s 227 2.765622 9 C px 239 -2.455202 9 C d -2 230 2.369417 9 C s 123 2.040066 5 C px Vector 272 Occ=0.000000D+00 E= 2.689069D+00 MO Center= -8.4D-01, -1.1D+00, -1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.624650 2 N s 149 4.307616 6 C s 10 -4.184625 1 O s 253 3.947270 10 N s 64 -3.640037 3 O s 172 3.566731 7 C s 307 -3.033084 12 O s 39 -2.579451 2 N py 65 -2.493091 3 O px 12 -2.325355 1 O py Vector 273 Occ=0.000000D+00 E= 2.710524D+00 MO Center= -4.3D-01, 3.5D-02, 4.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 -4.841307 2 N s 149 -4.804317 6 C s 253 4.773810 10 N s 10 4.530747 1 O s 307 -4.408607 12 O s 230 3.388760 9 C s 310 2.828668 12 O pz 95 2.804382 4 C s 280 -2.817953 11 O s 12 2.644300 1 O py Vector 274 Occ=0.000000D+00 E= 2.716910D+00 MO Center= -3.3D-01, 1.4D-01, -4.9D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.737367 6 C s 334 -5.184772 13 C s 95 -3.675496 4 C s 230 -3.525212 9 C s 172 3.371679 7 C s 123 -3.149792 5 C px 280 -2.982497 11 O s 253 2.926064 10 N s 118 2.690586 5 C s 284 -2.577961 11 O s Vector 275 Occ=0.000000D+00 E= 2.749204D+00 MO Center= -1.0D+00, -2.2D-01, 1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 5.700952 3 O s 38 5.229821 2 N px 307 -4.908814 12 O s 256 4.620381 10 N pz 280 3.627496 11 O s 65 3.565896 3 O px 10 -3.511471 1 O s 95 -3.153344 4 C s 172 2.940922 7 C s 310 2.863508 12 O pz Vector 276 Occ=0.000000D+00 E= 2.766881D+00 MO Center= -1.1D+00, -5.1D-02, -1.7D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 5.769230 9 C s 280 5.435266 11 O s 64 -4.618136 3 O s 38 -4.303027 2 N px 256 4.183096 10 N pz 340 -4.186788 13 C py 311 -3.948091 12 O s 284 3.848465 11 O s 95 -3.792052 4 C s 260 3.410671 10 N pz Vector 277 Occ=0.000000D+00 E= 2.821990D+00 MO Center= -5.2D-01, 1.7D+00, 8.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.991625 10 N s 284 -3.512397 11 O s 226 -3.264518 9 C s 253 -2.624826 10 N s 231 2.089579 9 C px 311 -2.061853 12 O s 334 -2.061614 13 C s 307 1.920674 12 O s 173 -1.723755 7 C px 172 1.659299 7 C s Vector 278 Occ=0.000000D+00 E= 2.851540D+00 MO Center= -7.6D-01, -2.3D+00, -6.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 9.031978 2 N s 91 -4.682040 4 C s 334 4.155923 13 C s 68 -4.132159 3 O s 149 -3.704228 6 C s 257 -3.155039 10 N s 96 2.875681 4 C px 226 -2.620132 9 C s 39 2.578076 2 N py 10 2.468595 1 O s Vector 279 Occ=0.000000D+00 E= 2.912335D+00 MO Center= 9.7D-01, -4.3D-01, 1.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.049486 4 C s 334 -5.046029 13 C s 149 -4.614234 6 C s 226 4.455852 9 C s 93 2.384967 4 C py 145 2.235889 6 C s 257 -2.135520 10 N s 41 2.119213 2 N s 68 -2.126335 3 O s 361 2.019046 14 O s Vector 280 Occ=0.000000D+00 E= 2.941193D+00 MO Center= 2.0D+00, -2.4D-01, 5.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 5.766545 9 C s 340 -4.230495 13 C py 149 -3.506009 6 C s 41 3.467568 2 N s 380 2.959040 15 H s 14 -2.856418 1 O s 95 -2.849860 4 C s 118 -2.825484 5 C s 233 -2.727213 9 C pz 231 -2.669153 9 C px Vector 281 Occ=0.000000D+00 E= 2.987673D+00 MO Center= 1.6D+00, 2.7D-01, 4.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 9.295144 6 C s 95 -6.572998 4 C s 172 -4.756977 7 C s 173 3.716894 7 C px 227 3.699539 9 C px 226 3.179374 9 C s 334 3.173098 13 C s 230 -2.990597 9 C s 96 -2.691014 4 C px 150 -2.586767 6 C px Vector 282 Occ=0.000000D+00 E= 3.020741D+00 MO Center= 6.6D-01, 4.7D-02, -1.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.045081 13 C s 92 2.686928 4 C px 149 2.698230 6 C s 336 -2.449193 13 C py 93 -2.074944 4 C py 119 1.946417 5 C px 226 -1.942354 9 C s 147 1.767820 6 C py 340 1.750810 13 C py 38 -1.489320 2 N px Vector 283 Occ=0.000000D+00 E= 3.029824D+00 MO Center= -2.7D-01, 2.2D-01, -7.5D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.404962 13 C s 91 -5.709288 4 C s 145 -3.999593 6 C s 93 -3.799262 4 C py 340 3.636796 13 C py 149 3.377483 6 C s 230 -3.255489 9 C s 257 -2.997953 10 N s 120 2.663755 5 C py 336 -2.278299 13 C py Vector 284 Occ=0.000000D+00 E= 3.060153D+00 MO Center= 1.3D+00, -3.5D-01, 2.8D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.785148 4 C s 149 -2.649652 6 C s 145 2.218058 6 C s 340 1.866933 13 C py 91 1.810292 4 C s 230 -1.771416 9 C s 118 -1.754242 5 C s 233 1.739005 9 C pz 41 -1.642130 2 N s 228 -1.554050 9 C py Vector 285 Occ=0.000000D+00 E= 3.180943D+00 MO Center= 7.8D-01, -4.9D-01, 7.6D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.838831 6 C s 230 -4.360334 9 C s 334 3.406077 13 C s 172 -3.281556 7 C s 96 -3.179051 4 C px 146 -2.778807 6 C px 124 -2.609756 5 C py 122 -2.493866 5 C s 95 -2.404129 4 C s 91 2.253397 4 C s Vector 286 Occ=0.000000D+00 E= 3.208207D+00 MO Center= 6.9D-01, 7.4D-02, 1.4D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -4.440334 6 C s 118 4.074669 5 C s 232 3.208251 9 C py 120 3.182981 5 C py 95 3.004733 4 C s 334 2.939702 13 C s 91 -2.883187 4 C s 146 2.564377 6 C px 172 2.529530 7 C s 230 -2.501414 9 C s Vector 287 Occ=0.000000D+00 E= 3.232470D+00 MO Center= 1.1D+00, -3.0D-01, 2.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 5.632714 9 C s 95 -4.164173 4 C s 232 -3.412977 9 C py 146 3.165465 6 C px 231 -3.088445 9 C px 178 2.980407 7 C py 340 -2.870421 13 C py 91 -2.594704 4 C s 172 2.470165 7 C s 120 2.425344 5 C py Vector 288 Occ=0.000000D+00 E= 3.268848D+00 MO Center= 1.0D+00, -5.5D-02, 2.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.067350 4 C s 337 1.430773 13 C pz 336 1.375908 13 C py 228 1.090030 9 C py 361 1.068392 14 O s 171 -0.976950 7 C pz 335 -0.978512 13 C px 230 0.950772 9 C s 149 -0.931509 6 C s 410 -0.886230 18 H s Vector 289 Occ=0.000000D+00 E= 3.290974D+00 MO Center= -2.6D-01, -2.1D-01, -1.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.174213 4 C s 230 -6.534949 9 C s 334 -6.398927 13 C s 340 5.300372 13 C py 226 4.946327 9 C s 172 -4.499982 7 C s 410 4.226262 18 H s 231 3.317724 9 C px 232 2.921869 9 C py 233 2.693821 9 C pz Vector 290 Occ=0.000000D+00 E= 3.349657D+00 MO Center= 5.7D-01, -1.9D-01, 1.3D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.746321 13 C s 118 2.714087 5 C s 253 -2.443533 10 N s 41 -2.429253 2 N s 145 -2.048358 6 C s 336 1.995049 13 C py 410 -1.933613 18 H s 174 -1.633703 7 C py 229 1.391483 9 C pz 146 1.349720 6 C px Vector 291 Occ=0.000000D+00 E= 3.361824D+00 MO Center= 7.9D-01, -4.2D-01, 1.2D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 3.943348 9 C s 149 -3.455899 6 C s 145 -2.363259 6 C s 123 2.270832 5 C px 172 2.127122 7 C s 97 -1.972674 4 C py 334 1.857418 13 C s 122 1.751050 5 C s 380 1.608278 15 H s 151 1.470863 6 C py Vector 292 Occ=0.000000D+00 E= 3.381121D+00 MO Center= 6.7D-01, -1.3D-01, 2.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 6.855741 9 C s 145 -4.429740 6 C s 95 -4.015796 4 C s 118 3.904128 5 C s 334 3.786495 13 C s 340 -3.761377 13 C py 149 -3.631969 6 C s 172 3.506336 7 C s 97 -3.415086 4 C py 338 -3.192767 13 C s Vector 293 Occ=0.000000D+00 E= 3.427809D+00 MO Center= 1.0D+00, -3.7D-01, 1.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.350873 6 C s 334 -3.241934 13 C s 226 2.549897 9 C s 172 -2.115279 7 C s 93 1.911911 4 C py 335 -1.452405 13 C px 120 -1.424574 5 C py 228 -1.381700 9 C py 257 1.310769 10 N s 380 -1.274270 15 H s Vector 294 Occ=0.000000D+00 E= 3.455304D+00 MO Center= 1.2D+00, -3.4D-01, 2.6D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 3.921318 5 C s 334 -2.607563 13 C s 230 -2.495017 9 C s 226 -2.309083 9 C s 172 1.771206 7 C s 149 1.702989 6 C s 390 -1.686230 16 H s 93 1.677658 4 C py 340 1.656098 13 C py 233 1.641179 9 C pz Vector 295 Occ=0.000000D+00 E= 3.459528D+00 MO Center= 4.7D-01, -6.7D-01, -2.8D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.621662 4 C s 118 -4.197173 5 C s 334 -3.163947 13 C s 226 2.906619 9 C s 37 -2.129515 2 N s 145 2.053958 6 C s 95 2.030702 4 C s 340 2.007812 13 C py 173 1.866945 7 C px 172 -1.857276 7 C s Vector 296 Occ=0.000000D+00 E= 3.473838D+00 MO Center= 7.7D-01, -1.9D-01, 1.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.222747 4 C s 145 4.106772 6 C s 230 3.904641 9 C s 172 -3.318568 7 C s 340 -2.410128 13 C py 226 -2.208712 9 C s 95 -2.120122 4 C s 147 1.994199 6 C py 119 1.852015 5 C px 253 1.782621 10 N s Vector 297 Occ=0.000000D+00 E= 3.491303D+00 MO Center= 5.1D-01, -3.2D-01, 5.6D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.519666 4 C s 37 -2.448700 2 N s 118 -2.401106 5 C s 257 2.212481 10 N s 150 -2.049298 6 C px 337 -1.840814 13 C pz 149 1.824955 6 C s 174 1.658726 7 C py 361 -1.592605 14 O s 230 -1.567905 9 C s Vector 298 Occ=0.000000D+00 E= 3.517092D+00 MO Center= 8.7D-01, -3.9D-01, 1.3D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 3.929650 5 C s 253 -1.673106 10 N s 199 1.453182 8 O s 92 -1.408927 4 C px 336 1.381024 13 C py 410 -1.340331 18 H s 37 -1.287203 2 N s 230 -1.249877 9 C s 135 1.226953 5 C d 2 172 -1.178392 7 C s Vector 299 Occ=0.000000D+00 E= 3.537039D+00 MO Center= 5.5D-01, 4.4D-02, 9.8D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 -3.966997 9 C s 95 3.775058 4 C s 91 -2.484922 4 C s 231 2.258603 9 C px 334 2.068520 13 C s 340 1.988606 13 C py 257 1.881446 10 N s 232 1.846832 9 C py 337 1.830898 13 C pz 226 -1.769077 9 C s Vector 300 Occ=0.000000D+00 E= 3.549508D+00 MO Center= 7.8D-01, -2.8D-01, 1.3D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.084984 6 C s 118 4.051301 5 C s 230 3.652054 9 C s 91 -3.259530 4 C s 92 -3.153283 4 C px 124 3.055006 5 C py 172 2.967308 7 C s 119 -2.794426 5 C px 334 -2.364844 13 C s 146 2.211692 6 C px Vector 301 Occ=0.000000D+00 E= 3.585785D+00 MO Center= 1.2D+00, 1.5D-01, 3.6D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.856075 6 C s 172 -5.007019 7 C s 149 -4.910219 6 C s 95 3.493028 4 C s 199 2.814832 8 O s 123 2.413458 5 C px 151 2.323266 6 C py 253 2.011621 10 N s 118 -1.989914 5 C s 41 1.787782 2 N s Vector 302 Occ=0.000000D+00 E= 3.616745D+00 MO Center= 8.6D-01, -1.8D-01, 1.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 2.871398 10 N s 226 2.694009 9 C s 172 -2.415626 7 C s 149 -2.384035 6 C s 228 -2.134627 9 C py 174 2.076185 7 C py 41 -1.862537 2 N s 173 1.865096 7 C px 95 1.813891 4 C s 334 -1.668485 13 C s Vector 303 Occ=0.000000D+00 E= 3.646606D+00 MO Center= 7.3D-01, -2.8D-02, 9.0D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.559307 4 C s 145 2.893227 6 C s 174 2.765501 7 C py 257 2.685776 10 N s 146 -2.524146 6 C px 149 -2.377796 6 C s 361 -2.385615 14 O s 172 -1.890133 7 C s 92 -1.790584 4 C px 91 1.741561 4 C s Vector 304 Occ=0.000000D+00 E= 3.664016D+00 MO Center= 1.0D+00, -5.1D-01, 1.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 410 1.659503 18 H s 334 -1.412181 13 C s 95 1.247242 4 C s 92 1.128199 4 C px 337 -1.091314 13 C pz 227 -1.084401 9 C px 173 -1.071073 7 C px 146 1.003902 6 C px 172 0.902162 7 C s 335 0.877048 13 C px Vector 305 Occ=0.000000D+00 E= 3.691793D+00 MO Center= 7.6D-01, -8.6D-03, 1.5D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.763869 13 C s 91 -4.047464 4 C s 149 -1.981320 6 C s 93 -1.795427 4 C py 95 1.699350 4 C s 41 -1.308681 2 N s 228 1.300763 9 C py 335 1.274780 13 C px 173 1.207487 7 C px 380 1.193084 15 H s Vector 306 Occ=0.000000D+00 E= 3.717240D+00 MO Center= 7.7D-01, -2.6D-01, 7.3D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 3.784273 5 C s 95 3.235322 4 C s 230 -3.017931 9 C s 92 -2.936155 4 C px 93 2.495441 4 C py 336 2.201747 13 C py 226 -2.043878 9 C s 340 1.965064 13 C py 199 1.790354 8 O s 410 1.795162 18 H s Vector 307 Occ=0.000000D+00 E= 3.732675D+00 MO Center= 6.4D-01, -4.3D-01, 2.4D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 8.189869 5 C s 145 -7.124029 6 C s 226 4.754537 9 C s 149 3.968096 6 C s 120 3.870840 5 C py 91 -2.855231 4 C s 93 -2.756422 4 C py 230 -2.303361 9 C s 336 -2.223314 13 C py 96 -2.125167 4 C px Vector 308 Occ=0.000000D+00 E= 3.746490D+00 MO Center= 6.5D-01, 3.5D-02, 1.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.636441 9 C s 41 2.076086 2 N s 230 -2.026873 9 C s 410 -1.737084 18 H s 145 -1.674964 6 C s 91 -1.426004 4 C s 95 1.399673 4 C s 340 1.334476 13 C py 231 1.232789 9 C px 284 1.047758 11 O s Vector 309 Occ=0.000000D+00 E= 3.759957D+00 MO Center= 7.1D-01, -7.4D-02, 8.5D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.622116 5 C s 334 -4.652874 13 C s 145 -4.127286 6 C s 230 -3.866201 9 C s 149 3.618707 6 C s 93 2.528852 4 C py 226 2.435448 9 C s 340 2.195028 13 C py 336 2.164506 13 C py 172 -2.018564 7 C s Vector 310 Occ=0.000000D+00 E= 3.767460D+00 MO Center= 5.2D-01, -2.5D-01, -3.7D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 7.575636 4 C s 334 -7.091976 13 C s 118 -5.171584 5 C s 95 -4.902055 4 C s 226 4.428117 9 C s 149 3.688334 6 C s 145 -3.571228 6 C s 337 -3.459552 13 C pz 172 3.357568 7 C s 92 2.824651 4 C px Vector 311 Occ=0.000000D+00 E= 3.794887D+00 MO Center= 4.8D-01, -3.1D-01, -7.2D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 4.987479 9 C s 145 4.154178 6 C s 172 -3.875699 7 C s 337 -3.274213 13 C pz 334 -2.837685 13 C s 410 2.769308 18 H s 91 -2.577663 4 C s 95 2.350572 4 C s 361 -2.244248 14 O s 230 -2.074639 9 C s Vector 312 Occ=0.000000D+00 E= 3.814229D+00 MO Center= 4.7D-01, -7.4D-01, -1.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.513528 7 C s 227 -2.057100 9 C px 334 1.984145 13 C s 145 -1.658586 6 C s 95 1.538257 4 C s 91 -1.340526 4 C s 336 -1.325645 13 C py 175 -1.266112 7 C pz 92 1.084207 4 C px 228 1.071635 9 C py Vector 313 Occ=0.000000D+00 E= 3.827828D+00 MO Center= 1.8D-01, -3.1D-01, -1.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 7.328134 4 C s 226 -5.481811 9 C s 95 4.716519 4 C s 336 4.425551 13 C py 230 -3.581597 9 C s 41 -3.118172 2 N s 231 2.687643 9 C px 228 2.457709 9 C py 232 2.402496 9 C py 68 2.353805 3 O s Vector 314 Occ=0.000000D+00 E= 3.842298D+00 MO Center= 1.0D+00, -6.3D-01, 1.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.342082 4 C s 230 -3.063041 9 C s 172 2.931728 7 C s 147 -2.745669 6 C py 174 -2.520733 7 C py 232 2.021688 9 C py 97 1.796781 4 C py 92 -1.621155 4 C px 124 -1.563037 5 C py 338 1.557619 13 C s Vector 315 Occ=0.000000D+00 E= 3.877490D+00 MO Center= 3.5D-01, 3.5D-01, 1.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.549182 4 C s 230 -5.026171 9 C s 172 4.126047 7 C s 334 3.738875 13 C s 226 -3.652419 9 C s 231 3.613512 9 C px 97 2.715013 4 C py 340 2.669286 13 C py 145 -2.636611 6 C s 118 2.487699 5 C s Vector 316 Occ=0.000000D+00 E= 3.894308D+00 MO Center= 6.4D-01, 6.7D-01, 2.6D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.757935 9 C s 118 -3.163917 5 C s 230 -2.612567 9 C s 92 2.333393 4 C px 410 2.081752 18 H s 95 1.797760 4 C s 145 1.754682 6 C s 172 -1.580143 7 C s 173 1.581830 7 C px 97 1.381154 4 C py Vector 317 Occ=0.000000D+00 E= 3.905523D+00 MO Center= 5.4D-01, 1.3D-01, 7.4D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.883146 7 C s 226 -6.940724 9 C s 145 -3.676402 6 C s 173 -3.263515 7 C px 227 -2.864629 9 C px 199 2.675221 8 O s 174 -2.607422 7 C py 95 -2.580052 4 C s 230 2.175500 9 C s 228 1.958194 9 C py Vector 318 Occ=0.000000D+00 E= 3.932420D+00 MO Center= 1.1D+00, 2.9D-01, 2.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -3.612246 13 C s 172 -3.500492 7 C s 145 3.310774 6 C s 91 2.655066 4 C s 390 2.292558 16 H s 118 -2.281006 5 C s 149 -2.127633 6 C s 95 2.063953 4 C s 120 -1.871158 5 C py 162 -1.811440 6 C d 2 Vector 319 Occ=0.000000D+00 E= 3.958236D+00 MO Center= 8.1D-01, 1.2D-01, 1.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.799061 13 C s 118 6.809541 5 C s 145 -6.362256 6 C s 226 -5.979573 9 C s 172 5.296857 7 C s 91 -5.202709 4 C s 174 -3.125173 7 C py 92 -2.816692 4 C px 146 2.805790 6 C px 120 2.360038 5 C py Vector 320 Occ=0.000000D+00 E= 3.982793D+00 MO Center= 6.9D-01, -1.5D-01, 1.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.870140 6 C s 95 -3.677714 4 C s 230 -2.969182 9 C s 123 -2.565637 5 C px 91 2.545729 4 C s 119 2.272564 5 C px 118 -2.010107 5 C s 151 -1.989210 6 C py 124 -1.961955 5 C py 257 1.910850 10 N s Vector 321 Occ=0.000000D+00 E= 4.008368D+00 MO Center= 6.7D-01, 6.2D-01, 4.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.049631 6 C s 95 3.969006 4 C s 232 2.048338 9 C py 334 -1.721601 13 C s 231 1.543785 9 C px 123 1.503263 5 C px 178 -1.350486 7 C py 151 1.181539 6 C py 108 -1.027763 4 C d 2 176 -0.945177 7 C s Vector 322 Occ=0.000000D+00 E= 4.026203D+00 MO Center= 3.4D-01, -1.9D-01, -8.0D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.538244 6 C s 226 3.523881 9 C s 145 3.250981 6 C s 172 -2.998930 7 C s 173 2.741822 7 C px 257 2.667571 10 N s 162 2.441352 6 C d 2 390 -2.428273 16 H s 91 2.320602 4 C s 118 -2.263504 5 C s Vector 323 Occ=0.000000D+00 E= 4.045334D+00 MO Center= 1.9D-01, -7.7D-01, -3.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 -4.723968 9 C s 95 4.653001 4 C s 340 3.929440 13 C py 334 3.722696 13 C s 226 -3.014292 9 C s 231 2.814474 9 C px 145 -2.508534 6 C s 147 -2.521047 6 C py 131 -2.068134 5 C d -2 93 -1.960097 4 C py Vector 324 Occ=0.000000D+00 E= 4.069705D+00 MO Center= -6.5D-01, 6.4D-01, -1.2D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.071251 4 C s 227 2.106583 9 C px 149 -1.746269 6 C s 334 1.419014 13 C s 230 -1.335914 9 C s 91 1.240856 4 C s 231 1.227498 9 C px 226 -1.171443 9 C s 97 1.164936 4 C py 253 1.162411 10 N s Vector 325 Occ=0.000000D+00 E= 4.099688D+00 MO Center= 6.0D-01, -1.1D-01, 1.4D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.444809 4 C s 230 -4.464470 9 C s 334 -3.926094 13 C s 118 3.335875 5 C s 340 2.720945 13 C py 231 2.690070 9 C px 227 -2.534835 9 C px 92 -2.256671 4 C px 173 -2.181912 7 C px 257 1.971895 10 N s Vector 326 Occ=0.000000D+00 E= 4.110943D+00 MO Center= 1.5D+00, -9.7D-01, 1.8D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.001237 4 C s 149 -3.078715 6 C s 227 -1.912160 9 C px 172 1.865012 7 C s 118 1.745782 5 C s 173 -1.548009 7 C px 91 -1.445646 4 C s 334 -1.418266 13 C s 123 1.313645 5 C px 92 -1.305012 4 C px Vector 327 Occ=0.000000D+00 E= 4.123328D+00 MO Center= 3.3D-01, 2.5D-01, 2.5D-03, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.813850 13 C s 149 -2.813567 6 C s 172 -2.020955 7 C s 95 1.901853 4 C s 227 1.847461 9 C px 239 -1.718783 9 C d -2 145 1.695138 6 C s 118 -1.603710 5 C s 230 1.497606 9 C s 173 1.461509 7 C px Vector 328 Occ=0.000000D+00 E= 4.142280D+00 MO Center= 1.6D+00, -4.4D-01, 3.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.898561 4 C s 91 2.257153 4 C s 334 -2.091380 13 C s 149 -2.010445 6 C s 172 -1.918596 7 C s 231 1.831148 9 C px 118 -1.704364 5 C s 145 1.602520 6 C s 226 1.550005 9 C s 92 1.368958 4 C px Vector 329 Occ=0.000000D+00 E= 4.148801D+00 MO Center= 5.4D-01, -2.4D-01, 1.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.551998 7 C s 145 -2.151063 6 C s 41 2.069067 2 N s 91 -1.991536 4 C s 257 -1.674737 10 N s 390 -1.518581 16 H s 174 -1.347804 7 C py 14 -1.283838 1 O s 162 1.185384 6 C d 2 149 -1.158706 6 C s Vector 330 Occ=0.000000D+00 E= 4.166930D+00 MO Center= 1.1D+00, -7.5D-01, 1.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.994164 6 C s 172 1.829593 7 C s 336 1.720489 13 C py 239 -1.526492 9 C d -2 93 1.468696 4 C py 119 -1.466972 5 C px 91 -1.325613 4 C s 256 1.203026 10 N pz 226 -1.099140 9 C s 95 -1.043504 4 C s Vector 331 Occ=0.000000D+00 E= 4.202832D+00 MO Center= 5.5D-01, 3.9D-01, 2.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.611164 4 C s 91 -3.156433 4 C s 230 -2.946460 9 C s 231 2.898396 9 C px 226 -2.729002 9 C s 149 -2.556933 6 C s 118 2.087702 5 C s 232 1.970040 9 C py 37 1.941618 2 N s 334 1.858775 13 C s Vector 332 Occ=0.000000D+00 E= 4.235957D+00 MO Center= 2.2D-01, 2.5D-01, -3.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.847964 4 C s 172 2.584942 7 C s 95 -2.320611 4 C s 118 -2.109861 5 C s 227 -2.106941 9 C px 230 1.946114 9 C s 334 -1.805578 13 C s 340 -1.484790 13 C py 173 -1.431464 7 C px 39 -1.397332 2 N py Vector 333 Occ=0.000000D+00 E= 4.267919D+00 MO Center= 1.3D+00, -8.6D-03, 3.5D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 2.333778 10 N s 41 -1.808913 2 N s 145 1.721916 6 C s 226 -1.393613 9 C s 173 -1.381771 7 C px 93 1.329226 4 C py 334 -1.158033 13 C s 108 -1.006964 4 C d 2 335 -1.001639 13 C px 119 -0.896044 5 C px Vector 334 Occ=0.000000D+00 E= 4.293915D+00 MO Center= 9.8D-02, 3.1D-01, -3.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.886680 7 C s 226 -5.988439 9 C s 334 3.977445 13 C s 91 -3.671746 4 C s 335 3.139695 13 C px 145 -3.085709 6 C s 41 2.726412 2 N s 380 2.360374 15 H s 37 -1.934688 2 N s 199 -1.943398 8 O s Vector 335 Occ=0.000000D+00 E= 4.356396D+00 MO Center= 5.4D-01, -2.3D-01, -6.2D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.218796 6 C s 230 -3.216640 9 C s 124 -2.683390 5 C py 96 -2.496631 4 C px 226 -2.399914 9 C s 95 -2.378655 4 C s 172 2.339357 7 C s 334 2.205899 13 C s 150 -2.070007 6 C px 104 2.039426 4 C d -2 Vector 336 Occ=0.000000D+00 E= 4.377075D+00 MO Center= 5.9D-01, -5.5D-02, 1.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.773296 6 C s 172 -7.185867 7 C s 334 -6.075690 13 C s 118 -6.023209 5 C s 226 5.779638 9 C s 91 4.484124 4 C s 174 3.906837 7 C py 228 -3.557502 9 C py 146 -3.387339 6 C px 120 -2.866817 5 C py Vector 337 Occ=0.000000D+00 E= 4.403519D+00 MO Center= 1.1D+00, 9.4D-01, 4.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.350589 6 C s 95 -2.868955 4 C s 390 2.679857 16 H s 162 -2.447663 6 C d 2 185 2.197065 7 C d -2 226 2.119470 9 C s 380 -1.784210 15 H s 401 1.529836 17 H s 334 -1.478833 13 C s 131 -1.350929 5 C d -2 Vector 338 Occ=0.000000D+00 E= 4.432267D+00 MO Center= -6.5D-01, 5.1D-01, -1.0D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.181273 4 C s 226 5.340078 9 C s 91 4.382695 4 C s 334 -4.328392 13 C s 230 -4.273449 9 C s 118 -3.793812 5 C s 173 2.896423 7 C px 340 2.729715 13 C py 231 2.522301 9 C px 93 2.347523 4 C py Vector 339 Occ=0.000000D+00 E= 4.442376D+00 MO Center= 5.8D-01, -8.1D-01, 2.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -8.071097 5 C s 91 7.560508 4 C s 172 -6.873727 7 C s 230 6.390098 9 C s 145 5.677490 6 C s 149 -4.566319 6 C s 119 3.851578 5 C px 92 3.569514 4 C px 340 -3.472110 13 C py 96 3.393205 4 C px Vector 340 Occ=0.000000D+00 E= 4.465027D+00 MO Center= 1.3D-01, 2.9D-01, -1.5D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.223167 6 C s 91 6.301452 4 C s 230 -5.381358 9 C s 226 -5.238256 9 C s 173 -4.219088 7 C px 147 3.359639 6 C py 336 3.195137 13 C py 123 -3.077786 5 C px 340 2.830282 13 C py 151 -2.805291 6 C py Vector 341 Occ=0.000000D+00 E= 4.470583D+00 MO Center= -1.9D-01, -2.1D-02, -9.1D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 5.257625 13 C py 95 -3.892849 4 C s 93 3.729002 4 C py 147 -3.739822 6 C py 145 -3.485199 6 C s 173 3.428217 7 C px 227 3.417370 9 C px 119 -2.706658 5 C px 92 -2.668389 4 C px 174 -2.673564 7 C py Vector 342 Occ=0.000000D+00 E= 4.512922D+00 MO Center= 1.3D+00, -2.0D-01, 3.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.602017 5 C s 145 -5.978191 6 C s 226 -4.407649 9 C s 147 4.272549 6 C py 173 -3.726587 7 C px 334 3.708577 13 C s 149 3.429148 6 C s 120 3.315589 5 C py 95 -3.157506 4 C s 93 -2.999417 4 C py Vector 343 Occ=0.000000D+00 E= 4.596662D+00 MO Center= -5.1D-01, 1.9D+00, 7.3D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 3.254542 9 C s 172 -2.584067 7 C s 227 2.516600 9 C px 91 2.491903 4 C s 173 2.268722 7 C px 340 -2.212236 13 C py 311 -2.051141 12 O s 149 -2.030393 6 C s 336 1.860139 13 C py 260 1.840179 10 N pz Vector 344 Occ=0.000000D+00 E= 4.639882D+00 MO Center= -2.6D-01, -2.2D+00, -5.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.819739 6 C s 230 -4.406207 9 C s 119 3.374746 5 C px 92 2.970469 4 C px 334 2.831693 13 C s 124 -2.790481 5 C py 96 -2.659177 4 C px 97 2.556149 4 C py 14 -2.455119 1 O s 122 -2.417020 5 C s Vector 345 Occ=0.000000D+00 E= 4.695461D+00 MO Center= 1.5D-01, -4.5D-01, 2.5D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.105376 6 C s 230 4.109554 9 C s 149 -3.892156 6 C s 390 -2.625136 16 H s 96 2.403377 4 C px 118 -2.060648 5 C s 338 -1.900597 13 C s 97 -1.883123 4 C py 162 1.836575 6 C d 2 340 -1.800627 13 C py Vector 346 Occ=0.000000D+00 E= 4.747900D+00 MO Center= 7.3D-01, -4.0D-01, 1.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.968013 4 C s 118 6.460936 5 C s 149 -4.077301 6 C s 145 -3.455447 6 C s 380 -3.419836 15 H s 91 -3.165544 4 C s 230 -3.063885 9 C s 231 3.001116 9 C px 340 2.811077 13 C py 178 -2.271034 7 C py Vector 347 Occ=0.000000D+00 E= 4.890221D+00 MO Center= -4.7D-01, 8.5D-01, 3.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 4.364988 9 C s 253 -3.095988 10 N s 149 -2.270819 6 C s 37 1.626694 2 N s 91 -1.447286 4 C s 124 1.435007 5 C py 172 -1.434016 7 C s 173 1.370295 7 C px 224 1.313209 9 C py 239 -1.111123 9 C d -2 Vector 348 Occ=0.000000D+00 E= 4.898857D+00 MO Center= 1.5D-01, -1.2D+00, -1.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.847449 4 C s 95 -4.385445 4 C s 226 3.532370 9 C s 37 -3.112631 2 N s 149 2.985864 6 C s 118 -2.680565 5 C s 334 -2.366452 13 C s 150 -2.232844 6 C px 145 -2.069178 6 C s 231 -1.788278 9 C px Vector 349 Occ=0.000000D+00 E= 5.023532D+00 MO Center= -5.3D-01, -2.0D+00, -5.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.485677 4 C s 230 -2.261609 9 C s 37 -1.997410 2 N s 91 1.674109 4 C s 340 1.521868 13 C py 334 1.406254 13 C s 93 -1.372261 4 C py 338 1.378701 13 C s 231 1.267778 9 C px 124 -1.216832 5 C py Vector 350 Occ=0.000000D+00 E= 5.056473D+00 MO Center= -3.4D-01, 1.5D+00, 6.6D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 5.080420 9 C s 95 -3.152976 4 C s 340 -2.584417 13 C py 231 -2.400344 9 C px 97 -2.340252 4 C py 149 -2.261267 6 C s 172 2.168146 7 C s 338 -2.113374 13 C s 124 2.001528 5 C py 232 -1.717712 9 C py Vector 351 Occ=0.000000D+00 E= 5.057963D+00 MO Center= 3.5D-01, -7.1D-01, 8.9D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.132808 6 C s 226 3.070367 9 C s 172 -2.557786 7 C s 149 2.504851 6 C s 124 -2.089157 5 C py 174 1.908038 7 C py 230 -1.746814 9 C s 97 1.726465 4 C py 334 -1.684948 13 C s 253 -1.397591 10 N s Vector 352 Occ=0.000000D+00 E= 5.073245D+00 MO Center= -4.1D-01, -1.9D+00, -5.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.021062 5 C s 92 -1.763293 4 C px 119 -1.408767 5 C px 149 1.371276 6 C s 226 1.090037 9 C s 124 -0.952413 5 C py 93 0.941763 4 C py 91 -0.910178 4 C s 173 0.861664 7 C px 46 -0.841981 2 N d -1 Vector 353 Occ=0.000000D+00 E= 5.123524D+00 MO Center= -4.4D-01, 1.5D+00, 6.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.494242 13 C s 91 -2.313570 4 C s 145 -1.874415 6 C s 227 1.815697 9 C px 228 1.672605 9 C py 174 -1.460027 7 C py 93 -1.309388 4 C py 229 1.244390 9 C pz 95 1.215898 4 C s 173 1.220495 7 C px Vector 354 Occ=0.000000D+00 E= 5.184275D+00 MO Center= 1.3D-01, 9.4D-01, 5.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.949072 13 C s 91 -2.455935 4 C s 145 -2.336399 6 C s 227 1.672398 9 C px 173 1.440402 7 C px 332 -1.344165 13 C py 174 -1.264965 7 C py 93 -1.171753 4 C py 95 -1.112212 4 C s 149 1.099042 6 C s Vector 355 Occ=0.000000D+00 E= 5.205029D+00 MO Center= 5.7D-01, -1.2D+00, 2.6D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.542948 6 C s 124 -2.865270 5 C py 118 2.320932 5 C s 95 -1.975201 4 C s 145 -1.855934 6 C s 230 -1.832596 9 C s 150 -1.488178 6 C px 226 -1.470244 9 C s 233 1.387014 9 C pz 382 -1.285569 15 H s Vector 356 Occ=0.000000D+00 E= 5.211150D+00 MO Center= 2.2D-01, 1.3D+00, 7.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 2.268442 13 C py 226 -1.664836 9 C s 284 -1.558541 11 O s 147 -1.457832 6 C py 149 -1.355580 6 C s 95 1.307331 4 C s 92 -1.299647 4 C px 172 1.226037 7 C s 229 1.219866 9 C pz 311 1.222363 12 O s Vector 357 Occ=0.000000D+00 E= 5.225490D+00 MO Center= -2.1D-01, -1.2D+00, -1.5D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.513482 4 C s 149 -2.112885 6 C s 311 1.583312 12 O s 233 1.387731 9 C pz 334 -1.249202 13 C s 260 -1.178327 10 N pz 231 1.030260 9 C px 284 -1.020341 11 O s 14 0.996280 1 O s 9 0.922064 1 O pz Vector 358 Occ=0.000000D+00 E= 5.227766D+00 MO Center= -1.9D-01, -3.8D-01, 1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.201828 1 O s 311 -2.089620 12 O s 230 -2.035786 9 C s 95 1.812868 4 C s 340 1.786167 13 C py 68 -1.620048 3 O s 42 -1.409338 2 N px 260 1.388548 10 N pz 41 -1.378551 2 N s 257 1.340998 10 N s Vector 359 Occ=0.000000D+00 E= 5.240377D+00 MO Center= -8.4D-01, 6.5D-01, 2.9D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 4.831755 9 C s 149 -2.976265 6 C s 231 -2.814078 9 C px 340 -2.752540 13 C py 284 2.480651 11 O s 124 2.385214 5 C py 97 -2.232486 4 C py 95 -1.960739 4 C s 123 1.836685 5 C px 338 -1.749157 13 C s Vector 360 Occ=0.000000D+00 E= 5.246841D+00 MO Center= -1.3D+00, -1.7D+00, -5.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 2.438826 9 C s 232 -1.643142 9 C py 96 1.534077 4 C px 178 1.369811 7 C py 63 1.238407 3 O pz 95 -1.199051 4 C s 124 1.051689 5 C py 149 -1.044410 6 C s 284 -1.014822 11 O s 122 1.008745 5 C s Vector 361 Occ=0.000000D+00 E= 5.253656D+00 MO Center= -7.4D-01, 3.5D-02, -6.3D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.218006 6 C s 95 -4.432584 4 C s 257 -2.711970 10 N s 123 -2.070108 5 C px 68 -2.004942 3 O s 231 -1.958498 9 C px 253 1.742762 10 N s 226 -1.550409 9 C s 42 -1.513210 2 N px 311 1.422288 12 O s Vector 362 Occ=0.000000D+00 E= 5.269002D+00 MO Center= -2.4D-01, 1.4D+00, 9.5D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.836153 3 O s 227 1.705853 9 C px 149 -1.524597 6 C s 42 1.496601 2 N px 340 -1.418725 13 C py 334 1.365864 13 C s 14 -1.300760 1 O s 123 1.269369 5 C px 258 1.250881 10 N px 150 -1.205869 6 C px Vector 363 Occ=0.000000D+00 E= 5.282482D+00 MO Center= 3.9D-02, -1.2D+00, -1.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.758942 6 C s 95 -4.242922 4 C s 123 -2.574023 5 C px 43 2.420372 2 N py 14 2.371143 1 O s 230 -1.605716 9 C s 91 -1.540807 4 C s 37 1.347266 2 N s 92 1.220137 4 C px 151 -1.221918 6 C py Vector 364 Occ=0.000000D+00 E= 5.290249D+00 MO Center= -6.2D-01, 6.8D-01, 1.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.771553 4 C s 230 -5.924265 9 C s 340 5.665172 13 C py 231 3.205001 9 C px 149 -2.985455 6 C s 233 2.673368 9 C pz 232 2.656590 9 C py 338 2.126773 13 C s 257 -2.022661 10 N s 177 1.636794 7 C px Vector 365 Occ=0.000000D+00 E= 5.314680D+00 MO Center= -3.5D-01, -7.6D-01, -1.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -3.425464 9 C s 95 3.297673 4 C s 149 -3.227743 6 C s 41 2.985761 2 N s 334 1.921816 13 C s 37 -1.842315 2 N s 380 1.837407 15 H s 104 1.682506 4 C d -2 93 -1.632675 4 C py 68 -1.623729 3 O s Vector 366 Occ=0.000000D+00 E= 5.327163D+00 MO Center= -3.6D-01, -2.1D-01, 4.2D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.803891 6 C s 230 -4.871939 9 C s 226 -2.679752 9 C s 340 2.609226 13 C py 96 -2.430526 4 C px 124 -2.400988 5 C py 91 -2.298072 4 C s 118 2.304941 5 C s 338 2.219783 13 C s 123 -2.113668 5 C px Vector 367 Occ=0.000000D+00 E= 5.372147D+00 MO Center= 1.7D-01, -3.2D-02, 1.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 5.153935 9 C s 95 -4.343036 4 C s 340 -3.243637 13 C py 231 -2.400541 9 C px 338 -2.110534 13 C s 96 1.880337 4 C px 115 -1.883195 5 C px 143 -1.862027 6 C py 233 -1.770651 9 C pz 88 -1.694833 4 C px Vector 368 Occ=0.000000D+00 E= 5.411186D+00 MO Center= -8.3D-01, 2.1D-01, -1.5D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 2.780659 13 C py 68 -2.451287 3 O s 336 -2.458790 13 C py 41 1.994952 2 N s 42 -1.826149 2 N px 172 1.753008 7 C s 227 -1.691384 9 C px 230 -1.637556 9 C s 145 -1.294578 6 C s 339 1.239230 13 C px Vector 369 Occ=0.000000D+00 E= 5.560570D+00 MO Center= -6.3D-01, 1.6D+00, 5.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.827301 5 C s 257 1.713504 10 N s 95 1.612719 4 C s 149 -1.529563 6 C s 145 -1.434155 6 C s 267 -1.287951 10 N d -1 334 1.259280 13 C s 231 1.196010 9 C px 268 -1.185062 10 N d 0 307 1.190848 12 O s Vector 370 Occ=0.000000D+00 E= 5.631442D+00 MO Center= -7.0D-01, 9.8D-01, 1.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.002256 6 C s 257 -2.570779 10 N s 230 -2.467695 9 C s 97 2.226251 4 C py 41 1.957047 2 N s 124 -1.844305 5 C py 365 -1.575643 14 O s 233 1.424142 9 C pz 227 -1.402143 9 C px 123 -1.386070 5 C px Vector 371 Occ=0.000000D+00 E= 5.661842D+00 MO Center= -9.7D-01, -8.4D-01, -2.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 2.088786 10 N s 334 2.023952 13 C s 95 1.920926 4 C s 108 1.787556 4 C d 2 149 -1.564446 6 C s 54 1.531047 2 N d 2 14 -1.500906 1 O s 41 1.391374 2 N s 50 1.392550 2 N d -2 10 1.143800 1 O s Vector 372 Occ=0.000000D+00 E= 5.671978D+00 MO Center= -5.3D-01, -2.7D+00, -7.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.881753 2 N s 334 -2.768168 13 C s 93 2.454409 4 C py 39 2.324876 2 N py 104 -1.893594 4 C d -2 230 1.812522 9 C s 54 -1.774760 2 N d 2 96 1.677233 4 C px 50 1.567899 2 N d -2 64 1.564258 3 O s Vector 373 Occ=0.000000D+00 E= 5.720094D+00 MO Center= -7.8D-01, 6.0D-01, -1.1D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.873872 9 C s 149 -2.547352 6 C s 361 -1.889401 14 O s 341 1.572619 13 C pz 95 1.404007 4 C s 360 -1.379869 14 O pz 365 1.322495 14 O s 96 1.243413 4 C px 124 1.221483 5 C py 337 -1.216606 13 C pz Vector 374 Occ=0.000000D+00 E= 5.828309D+00 MO Center= 1.9D+00, 1.6D+00, 8.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 3.985880 8 O s 227 2.381681 9 C px 95 -2.322567 4 C s 173 2.289735 7 C px 334 2.196664 13 C s 257 2.161703 10 N s 91 -2.086413 4 C s 185 -1.919967 7 C d -2 172 -1.802507 7 C s 197 -1.805215 8 O py Vector 375 Occ=0.000000D+00 E= 6.148526D+00 MO Center= -7.7D-01, 2.0D+00, 7.6D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.600082 10 N s 253 -3.018521 10 N s 230 -2.170423 9 C s 280 1.849178 11 O s 311 -1.701230 12 O s 307 1.691372 12 O s 95 1.413671 4 C s 284 -1.363211 11 O s 340 1.191107 13 C py 231 1.111271 9 C px Vector 376 Occ=0.000000D+00 E= 6.194696D+00 MO Center= -8.7D-01, -1.6D+00, -9.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.751152 4 C s 149 -4.489184 6 C s 41 -3.549257 2 N s 91 -3.115579 4 C s 37 3.051183 2 N s 340 2.400905 13 C py 231 1.975346 9 C px 64 -1.912783 3 O s 10 -1.776319 1 O s 336 -1.664885 13 C py Vector 377 Occ=0.000000D+00 E= 6.238155D+00 MO Center= -8.0D-01, -4.6D-01, -1.4D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.277970 4 C s 41 -1.798905 2 N s 37 1.753148 2 N s 336 1.611563 13 C py 420 -1.583218 19 H s 149 -1.570925 6 C s 361 1.390151 14 O s 359 1.293148 14 O py 145 -1.155405 6 C s 64 -1.129957 3 O s Vector 378 Occ=0.000000D+00 E= 6.341841D+00 MO Center= 2.1D+00, 1.7D+00, 8.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.800766 6 C s 196 1.946635 8 O px 185 1.578359 7 C d -2 162 -1.468428 6 C d 2 230 -1.454115 9 C s 390 1.359134 16 H s 123 -1.350697 5 C px 227 1.325083 9 C px 170 1.212561 7 C py 95 -1.100455 4 C s Vector 379 Occ=0.000000D+00 E= 6.515538D+00 MO Center= -8.2D-01, 2.4D+00, 1.0D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 -3.195385 12 O s 280 2.960786 11 O s 311 2.100926 12 O s 252 2.056739 10 N pz 256 1.829595 10 N pz 284 -1.754600 11 O s 306 1.451920 12 O pz 260 -1.400027 10 N pz 250 1.187759 10 N px 310 1.049976 12 O pz Vector 380 Occ=0.000000D+00 E= 6.531164D+00 MO Center= -9.9D-01, -2.8D+00, -8.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -3.329437 3 O s 10 3.166037 1 O s 14 -2.136368 1 O s 34 -2.061689 2 N px 38 -2.033542 2 N px 68 2.000657 3 O s 42 1.591878 2 N px 334 1.543186 13 C s 61 -1.509563 3 O px 39 1.340202 2 N py Vector 381 Occ=0.000000D+00 E= 6.937204D+00 MO Center= -6.0D-01, -3.1D+00, -8.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.483560 6 C s 41 0.944941 2 N s 230 -0.842092 9 C s 21 -0.833409 1 O d 1 95 -0.810427 4 C s 123 -0.677718 5 C px 93 0.591296 4 C py 340 0.526305 13 C py 73 -0.511921 3 O d -1 145 0.492572 6 C s Vector 382 Occ=0.000000D+00 E= 6.950590D+00 MO Center= -5.4D-01, 2.4D+00, 1.7D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 319 -0.892623 12 O d 2 226 0.887099 9 C s 95 -0.729039 4 C s 91 -0.630345 4 C s 230 0.584850 9 C s 145 -0.515025 6 C s 174 -0.465885 7 C py 253 -0.450755 10 N s 324 0.444730 12 O d 2 228 0.383435 9 C py Vector 383 Occ=0.000000D+00 E= 6.961835D+00 MO Center= -1.5D+00, -2.4D+00, -7.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.161842 4 C s 230 -0.925363 9 C s 73 0.888231 3 O d -1 231 0.892023 9 C px 92 -0.877328 4 C px 334 -0.809621 13 C s 93 0.675156 4 C py 232 0.623253 9 C py 149 -0.599735 6 C s 336 0.508382 13 C py Vector 384 Occ=0.000000D+00 E= 6.985798D+00 MO Center= -5.9D-01, 2.0D+00, 1.6D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.624023 10 N s 95 1.052049 4 C s 315 0.924751 12 O d -2 280 0.870920 11 O s 149 -0.866525 6 C s 145 -0.755375 6 C s 230 -0.670614 9 C s 174 -0.657928 7 C py 231 0.625822 9 C px 254 0.587295 10 N px Vector 385 Occ=0.000000D+00 E= 6.991290D+00 MO Center= -1.2D+00, 1.4D+00, 3.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.911613 10 N s 227 1.401811 9 C px 336 1.206713 13 C py 172 -1.075378 7 C s 91 1.000102 4 C s 173 0.820280 7 C px 335 -0.823924 13 C px 92 -0.803552 4 C px 41 -0.784929 2 N s 149 -0.679657 6 C s Vector 386 Occ=0.000000D+00 E= 6.999788D+00 MO Center= -7.3D-01, -1.5D+00, -5.3D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.948036 4 C s 149 -1.270255 6 C s 41 1.163296 2 N s 340 1.106094 13 C py 118 1.026531 5 C s 230 -0.915308 9 C s 227 0.860580 9 C px 231 0.836812 9 C px 336 0.829979 13 C py 93 0.802235 4 C py Vector 387 Occ=0.000000D+00 E= 7.025968D+00 MO Center= -1.0D+00, 1.5D+00, 6.4D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.149041 4 C s 93 -1.527705 4 C py 336 -1.516821 13 C py 149 -1.397636 6 C s 118 -1.152306 5 C s 231 0.945104 9 C px 230 -0.936539 9 C s 307 0.866137 12 O s 257 0.850114 10 N s 91 -0.837905 4 C s Vector 388 Occ=0.000000D+00 E= 7.034933D+00 MO Center= -1.3D+00, -1.9D+00, -6.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 -1.751984 13 C py 118 1.707569 5 C s 227 -1.478672 9 C px 91 -1.420755 4 C s 172 1.364423 7 C s 145 -1.328645 6 C s 10 -1.205704 1 O s 120 1.053068 5 C py 64 0.957594 3 O s 173 -0.948006 7 C px Vector 389 Occ=0.000000D+00 E= 7.057962D+00 MO Center= 1.9D+00, 1.9D+00, 9.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.399798 7 C s 145 -1.115711 6 C s 118 0.856957 5 C s 257 -0.752224 10 N s 149 0.741551 6 C s 210 0.742097 8 O d 1 208 0.646899 8 O d -1 226 -0.649859 9 C s 174 -0.636036 7 C py 91 -0.594986 4 C s Vector 390 Occ=0.000000D+00 E= 7.118484D+00 MO Center= 1.3D+00, 1.0D+00, 5.6D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.309711 4 C s 149 -0.874072 6 C s 208 0.703738 8 O d -1 253 -0.665287 10 N s 228 0.651993 9 C py 232 0.644351 9 C py 226 0.509163 9 C s 335 0.504213 13 C px 209 0.501210 8 O d 0 213 -0.471379 8 O d -1 Vector 391 Occ=0.000000D+00 E= 7.124151D+00 MO Center= -4.4D-01, -2.0D+00, -5.8D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 1.435327 4 C s 334 -1.377490 13 C s 95 1.143365 4 C s 230 -0.822817 9 C s 231 0.712970 9 C px 172 -0.693235 7 C s 19 -0.636396 1 O d -1 75 -0.636481 3 O d 1 227 0.533907 9 C px 93 0.530236 4 C py Vector 392 Occ=0.000000D+00 E= 7.144912D+00 MO Center= -8.0D-01, 2.2D+00, 9.6D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.312570 9 C s 336 -1.220753 13 C py 334 -1.111054 13 C s 172 -0.824315 7 C s 257 0.729559 10 N s 228 -0.668621 9 C py 91 -0.658532 4 C s 292 0.636745 11 O d 2 230 -0.604893 9 C s 173 0.579318 7 C px Vector 393 Occ=0.000000D+00 E= 7.155420D+00 MO Center= -8.1D-01, -5.8D-01, -1.2D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 373 0.818810 14 O d 2 378 -0.534771 14 O d 2 226 -0.525203 9 C s 75 -0.494321 3 O d 1 351 0.476889 13 C d 2 40 0.410867 2 N pz 284 0.400935 11 O s 92 0.398368 4 C px 410 -0.385381 18 H s 257 -0.367326 10 N s Vector 394 Occ=0.000000D+00 E= 7.170618D+00 MO Center= -1.0D+00, -1.6D+00, -1.0D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -2.471011 5 C s 92 2.274223 4 C px 334 1.737218 13 C s 93 -1.583937 4 C py 119 1.489546 5 C px 336 -1.384169 13 C py 94 0.896961 4 C pz 145 0.827979 6 C s 174 0.755092 7 C py 95 -0.694198 4 C s Vector 395 Occ=0.000000D+00 E= 7.175886D+00 MO Center= -1.0D+00, 2.3D+00, 7.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 2.253514 9 C px 334 2.150894 13 C s 172 -1.442279 7 C s 336 1.310266 13 C py 173 1.191695 7 C px 229 1.171999 9 C pz 228 1.141884 9 C py 174 -1.057586 7 C py 337 0.692897 13 C pz 95 -0.652882 4 C s Vector 396 Occ=0.000000D+00 E= 7.241510D+00 MO Center= -1.1D+00, -4.9D-01, -7.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 1.462946 9 C s 334 -0.990425 13 C s 172 -0.922598 7 C s 230 -0.753788 9 C s 256 -0.754595 10 N pz 39 -0.720359 2 N py 38 0.636478 2 N px 173 0.634348 7 C px 307 0.609901 12 O s 92 -0.586091 4 C px Vector 397 Occ=0.000000D+00 E= 7.270810D+00 MO Center= -8.2D-01, 4.2D-01, 3.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.086895 6 C s 334 -1.081331 13 C s 118 1.066582 5 C s 172 0.988894 7 C s 92 -0.711676 4 C px 256 -0.680937 10 N pz 145 -0.655799 6 C s 284 -0.634591 11 O s 68 -0.565868 3 O s 230 -0.552533 9 C s Vector 398 Occ=0.000000D+00 E= 7.286351D+00 MO Center= -4.0D-01, -8.1D-01, -8.7D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 2.250868 7 C s 336 1.778247 13 C py 226 -1.676931 9 C s 38 1.103626 2 N px 228 1.054258 9 C py 230 1.003121 9 C s 145 -0.989526 6 C s 93 0.973696 4 C py 284 -0.938196 11 O s 118 0.895827 5 C s Vector 399 Occ=0.000000D+00 E= 7.314056D+00 MO Center= -8.4D-01, 1.1D+00, -3.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.901251 9 C s 257 -1.520939 10 N s 118 -1.253438 5 C s 92 1.121645 4 C px 336 -1.047748 13 C py 361 -1.017231 14 O s 93 -0.966739 4 C py 253 -0.918126 10 N s 420 0.921141 19 H s 365 -0.891326 14 O s Vector 400 Occ=0.000000D+00 E= 7.319675D+00 MO Center= 1.7D+00, 1.4D+00, 7.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.296697 7 C s 199 -3.223344 8 O s 145 -3.079254 6 C s 201 1.843180 8 O py 203 -1.755748 8 O s 400 1.408968 17 H s 118 1.386752 5 C s 95 -1.314670 4 C s 178 1.162208 7 C py 149 1.057285 6 C s Vector 401 Occ=0.000000D+00 E= 7.357006D+00 MO Center= -1.1D+00, 1.2D+00, -3.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.602165 4 C s 226 -2.611909 9 C s 257 1.875469 10 N s 173 -1.294000 7 C px 149 1.227505 6 C s 253 1.231390 10 N s 230 -1.224326 9 C s 361 -1.219343 14 O s 284 -1.111623 11 O s 41 -1.105220 2 N s Vector 402 Occ=0.000000D+00 E= 7.366330D+00 MO Center= -9.2D-01, -1.2D+00, -9.8D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.610833 4 C s 172 -2.401186 7 C s 41 -2.236049 2 N s 336 1.974843 13 C py 37 -1.824113 2 N s 39 -1.790873 2 N py 92 -1.724624 4 C px 199 1.485817 8 O s 95 1.348838 4 C s 227 1.228461 9 C px Vector 403 Occ=0.000000D+00 E= 7.407131D+00 MO Center= -8.4D-01, 1.9D-01, -1.4D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.008363 6 C s 334 1.953588 13 C s 361 -1.762060 14 O s 365 -1.606034 14 O s 95 -1.469267 4 C s 253 -1.123877 10 N s 227 0.948406 9 C px 37 0.917506 2 N s 124 -0.899590 5 C py 364 -0.903058 14 O pz Vector 404 Occ=0.000000D+00 E= 7.431446D+00 MO Center= -6.5D-01, 3.1D-01, 5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 3.254735 2 N s 253 3.127532 10 N s 307 -1.754365 12 O s 10 -1.447541 1 O s 257 -1.369489 10 N s 280 -1.284842 11 O s 310 1.197570 12 O pz 91 -1.153789 4 C s 64 -1.037269 3 O s 14 -1.012136 1 O s Vector 405 Occ=0.000000D+00 E= 7.446100D+00 MO Center= -3.0D-01, -7.8D-01, -1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 3.825089 2 N s 230 -2.294499 9 C s 14 -1.989745 1 O s 253 -1.981288 10 N s 149 1.819267 6 C s 10 -1.663789 1 O s 365 1.348578 14 O s 226 -1.285956 9 C s 307 1.174607 12 O s 43 -1.159175 2 N py Vector 406 Occ=0.000000D+00 E= 7.458561D+00 MO Center= 1.6D+00, 1.6D+00, 8.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 2.035826 9 C s 253 1.634570 10 N s 334 1.418046 13 C s 189 -1.409676 7 C d 2 231 -1.396045 9 C px 14 1.247137 1 O s 200 1.247125 8 O px 122 0.952251 5 C s 226 -0.912546 9 C s 68 -0.896662 3 O s Vector 407 Occ=0.000000D+00 E= 7.471365D+00 MO Center= -1.2D+00, 2.5D+00, 5.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 4.445388 11 O s 311 -4.084934 12 O s 260 3.160949 10 N pz 256 2.586663 10 N pz 280 2.252867 11 O s 258 1.991609 10 N px 254 1.629316 10 N px 253 -1.470307 10 N s 281 1.452491 11 O px 233 -1.381434 9 C pz Vector 408 Occ=0.000000D+00 E= 7.476199D+00 MO Center= -1.3D+00, -2.5D+00, -8.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -4.119551 3 O s 14 3.775397 1 O s 42 -2.756592 2 N px 38 -2.709470 2 N px 64 -2.223684 3 O s 92 2.183141 4 C px 43 1.904147 2 N py 65 -1.792774 3 O px 118 -1.791142 5 C s 39 1.695885 2 N py Vector 409 Occ=0.000000D+00 E= 7.652074D+00 MO Center= 2.2D+00, 1.9D+00, 9.8D-01, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 2.252800 6 C s 230 2.235740 9 C s 400 -2.187326 17 H s 174 2.031193 7 C py 200 2.029530 8 O px 149 -1.783341 6 C s 203 -1.447219 8 O s 231 -1.336550 9 C px 118 -1.308808 5 C s 340 -1.251914 13 C py Vector 410 Occ=0.000000D+00 E= 7.711905D+00 MO Center= -8.3D-01, 3.1D-01, -1.8D+00, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 420 2.175290 19 H s 95 2.088614 4 C s 365 1.926295 14 O s 334 -1.787339 13 C s 231 1.770762 9 C px 149 -1.569605 6 C s 363 -1.412115 14 O py 230 -1.297378 9 C s 362 1.217340 14 O px 341 1.086690 13 C pz Vector 411 Occ=0.000000D+00 E= 2.395401D+01 MO Center= 1.0D+00, -4.1D-01, 1.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.674436 4 C s 149 -1.411673 6 C s 83 1.052974 4 C s 110 1.032792 5 C s 137 1.014338 6 C s 41 -0.994582 2 N s 164 0.970512 7 C s 82 -0.965074 4 C s 109 -0.946594 5 C s 136 -0.930869 6 C s Vector 412 Occ=0.000000D+00 E= 2.419128D+01 MO Center= 1.1D-01, -3.4D-01, -2.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 326 1.623769 13 C s 334 1.610237 13 C s 325 -1.473753 13 C s 83 -0.988915 4 C s 82 0.898099 4 C s 137 0.890576 6 C s 149 -0.882605 6 C s 91 -0.853478 4 C s 335 0.831348 13 C px 136 -0.810309 6 C s Vector 413 Occ=0.000000D+00 E= 2.428586D+01 MO Center= 4.4D-01, 1.4D-01, 9.9D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 1.642090 9 C s 217 -1.486138 9 C s 110 -1.016553 5 C s 109 0.919906 5 C s 149 -0.907242 6 C s 222 -0.806677 9 C s 226 0.756453 9 C s 83 -0.742152 4 C s 173 0.694424 7 C px 82 0.670442 4 C s Vector 414 Occ=0.000000D+00 E= 2.430410D+01 MO Center= 8.5D-01, -4.8D-02, 1.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 164 1.305247 7 C s 163 -1.178134 7 C s 110 -1.169661 5 C s 109 1.058734 5 C s 218 -1.020355 9 C s 217 0.923713 9 C s 83 0.760907 4 C s 257 0.718575 10 N s 172 0.698172 7 C s 82 -0.689154 4 C s Vector 415 Occ=0.000000D+00 E= 2.435354D+01 MO Center= 1.5D+00, -6.2D-02, 3.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 164 -1.438144 7 C s 137 1.416969 6 C s 163 1.295875 7 C s 136 -1.281558 6 C s 83 0.757846 4 C s 82 -0.684358 4 C s 146 -0.684358 6 C px 174 0.665766 7 C py 168 0.661410 7 C s 141 -0.626506 6 C s Vector 416 Occ=0.000000D+00 E= 2.449266D+01 MO Center= 5.1D-01, -5.4D-01, -7.9D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 326 1.182198 13 C s 83 1.131510 4 C s 325 -1.059324 13 C s 82 -1.015822 4 C s 137 -1.004409 6 C s 110 -0.960926 5 C s 136 0.901521 6 C s 109 0.862829 5 C s 334 -0.813303 13 C s 218 0.720244 9 C s Vector 417 Occ=0.000000D+00 E= 3.582005D+01 MO Center= -5.9D-01, 2.1D+00, 8.2D-01, r^2= 9.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 245 -2.301377 10 N s 244 2.150553 10 N s 230 -1.091222 9 C s 95 0.663354 4 C s 249 0.592127 10 N s 228 0.588146 9 C py 232 0.587538 9 C py 340 0.582081 13 C py 227 -0.479974 9 C px 257 -0.469106 10 N s Vector 418 Occ=0.000000D+00 E= 3.585010D+01 MO Center= -7.4D-01, -2.5D+00, -7.2D-01, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 -2.304287 2 N s 28 2.151031 2 N s 149 0.884298 6 C s 41 -0.801110 2 N s 93 -0.791599 4 C py 118 0.760071 5 C s 95 -0.744125 4 C s 33 0.627049 2 N s 92 -0.573290 4 C px 39 -0.503964 2 N py Vector 419 Occ=0.000000D+00 E= 5.022568D+01 MO Center= -9.4D-01, 1.5D+00, 6.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.627924 10 N s 272 1.501335 11 O s 271 -1.438411 11 O s 299 1.417393 12 O s 298 -1.357986 12 O s 56 0.761195 3 O s 55 -0.729243 3 O s 284 -0.705940 11 O s 41 0.677067 2 N s 2 0.663069 1 O s Vector 420 Occ=0.000000D+00 E= 5.023640D+01 MO Center= -1.0D+00, -1.9D+00, -4.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.933390 2 N s 2 1.511971 1 O s 56 1.463132 3 O s 1 -1.448217 1 O s 55 -1.401348 3 O s 257 -1.102198 10 N s 149 0.827187 6 C s 14 -0.775887 1 O s 95 -0.742119 4 C s 299 -0.743252 12 O s Vector 421 Occ=0.000000D+00 E= 5.027934D+01 MO Center= 2.0D+00, 1.9D+00, 9.3D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 -2.289833 8 O s 190 2.188474 8 O s 199 -1.049437 8 O s 174 0.905788 7 C py 145 0.900683 6 C s 118 -0.801679 5 C s 334 -0.671271 13 C s 173 0.577465 7 C px 226 0.562447 9 C s 146 -0.555514 6 C px Vector 422 Occ=0.000000D+00 E= 5.032943D+01 MO Center= -7.2D-01, 1.4D+00, -1.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 353 -1.586961 14 O s 352 1.517258 14 O s 299 -1.349379 12 O s 298 1.289635 12 O s 272 0.978522 11 O s 271 -0.935208 11 O s 334 0.924188 13 C s 361 -0.671045 14 O s 284 -0.520734 11 O s 311 0.487333 12 O s Vector 423 Occ=0.000000D+00 E= 5.034380D+01 MO Center= -9.3D-01, 1.1D+00, -4.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 353 -1.566562 14 O s 352 1.497232 14 O s 272 -1.257972 11 O s 271 1.201859 11 O s 299 1.045003 12 O s 298 -0.998394 12 O s 361 -0.686158 14 O s 2 -0.534708 1 O s 1 0.510861 1 O s 280 -0.496474 11 O s Vector 424 Occ=0.000000D+00 E= 5.035005D+01 MO Center= -1.1D+00, -2.6D+00, -8.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.631568 3 O s 2 -1.551964 1 O s 55 -1.558466 3 O s 1 1.482525 1 O s 14 0.619765 1 O s 64 0.613035 3 O s 353 0.614251 14 O s 68 -0.597028 3 O s 352 -0.586978 14 O s 10 -0.570953 1 O s center of mass -------------- x = -0.03186571 y = 0.01349045 z = 0.00547458 moments of inertia (a.u.) ------------------ 3497.760013565196 -213.772882874947 -388.508462160564 -213.772882874947 1881.954200927836 -897.833027670866 -388.508462160564 -897.833027670866 3991.374329431727 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -52.000000 -52.000000 103.000000 1 1 0 0 1.846675 0.276635 0.276635 1.293406 1 0 1 0 0.143124 -0.406568 -0.406568 0.956261 1 0 0 1 0.462194 -0.138491 -0.138491 0.739175 2 2 0 0 -61.858954 -351.926148 -351.926148 641.993342 2 1 1 0 -1.248818 -51.944468 -51.944468 102.640119 2 1 0 1 1.366305 -104.565979 -104.565979 210.498262 2 0 2 0 -91.413614 -755.690869 -755.690869 1419.968123 2 0 1 1 -11.637999 -229.891780 -229.891780 448.145561 2 0 0 2 -70.115110 -213.735059 -213.735059 357.355007 Line search: step= 1.00 grad=-2.6D-02 hess= 1.2D-02 energy= -791.751703 mode=accept new step= 1.00 predicted energy= -791.751703 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 -------- 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 -0.16344063 -3.52451257 -0.96934907 2 N 7.0000 -0.73693442 -2.46846332 -0.72525650 3 O 8.0000 -1.95506682 -2.37992512 -0.76271492 4 C 6.0000 0.03309460 -1.31305968 -0.38113451 5 C 6.0000 1.30488159 -1.48627049 0.06212391 6 C 6.0000 2.07810832 -0.38802810 0.49579074 7 C 6.0000 1.48981187 0.85525987 0.59865438 8 O 8.0000 2.19458673 1.94428425 1.00039947 9 C 6.0000 0.16067356 1.06104285 0.22788281 10 N 7.0000 -0.58995248 2.09890905 0.82513781 11 O 8.0000 -1.50053716 2.60230813 0.15663492 12 O 8.0000 -0.38807472 2.46620840 1.97927913 13 C 6.0000 -0.65552387 0.00783989 -0.46529302 14 O 8.0000 -0.84987038 0.27998133 -1.87180084 15 H 1.0000 1.74615638 -2.47052575 0.10127442 16 H 1.0000 3.12034159 -0.55178648 0.74744518 17 H 1.0000 3.06039535 1.64343885 1.25486097 18 H 1.0000 -1.64340052 -0.05087919 -0.00078893 19 H 1.0000 -1.47789627 0.99520255 -1.89854139 Atomic Mass ----------- O 15.994910 N 14.003070 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 926.4884679071 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 1.2934055306 0.9562608796 0.7391753816 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 27 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 27 5s4p2d O 6-311++G(2d,2p) 11 27 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 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: 428 number of shells: 184 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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: 911 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 4 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 8.67779E-07 Largest S eigenvalue : 8.93679E-06 !! The overlap matrix has 4 vectors deemed linearly dependent with eigenvalues: 8.68D-07 1.74D-06 2.86D-06 8.94D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Time after variat. SCF: 212.9 Time prior to 1st pass: 212.9 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62248746 Stack Space remaining (MW): 62.26 62256420 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -791.7517027829 -1.72D+03 1.71D-06 8.34D-08 220.5 d= 0,ls=0.0,diis 2 -791.7517027499 3.30D-08 1.14D-06 4.43D-07 228.3 Total DFT energy = -791.751702749913 One electron energy = -2939.475603131232 Coulomb energy = 1320.428705916032 Exchange-Corr. energy = -99.193273441792 Nuclear repulsion energy = 926.488467907079 Numeric. integr. density = 103.999996436324 Total iterative time = 15.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.913029D+01 MO Center= 2.2D+00, 1.9D+00, 1.0D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.551687 8 O s 191 0.469514 8 O s Vector 2 Occ=2.000000D+00 E=-1.908293D+01 MO Center= -2.0D+00, -2.4D+00, -7.6D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.551661 3 O s 56 0.469582 3 O s 41 -0.025453 2 N s Vector 3 Occ=2.000000D+00 E=-1.908021D+01 MO Center= -1.6D-01, -3.5D+00, -9.7D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.551663 1 O s 2 0.469582 1 O s 41 -0.027121 2 N s Vector 4 Occ=2.000000D+00 E=-1.908006D+01 MO Center= -4.0D-01, 2.5D+00, 2.0D+00, r^2= 7.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.548051 12 O s 299 0.466511 12 O s 271 -0.063085 11 O s 272 -0.053663 11 O s Vector 5 Occ=2.000000D+00 E=-1.907995D+01 MO Center= -1.5D+00, 2.6D+00, 1.8D-01, r^2= 7.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.548053 11 O s 272 0.466522 11 O s 298 0.063087 12 O s 299 0.053739 12 O s Vector 6 Occ=2.000000D+00 E=-1.906523D+01 MO Center= -8.5D-01, 2.8D-01, -1.9D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 0.551688 14 O s 353 0.469533 14 O s Vector 7 Occ=2.000000D+00 E=-1.446916D+01 MO Center= -7.4D-01, -2.5D+00, -7.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.557902 2 N s 29 0.465535 2 N s Vector 8 Occ=2.000000D+00 E=-1.446506D+01 MO Center= -5.9D-01, 2.1D+00, 8.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 0.557900 10 N s 245 0.465570 10 N s Vector 9 Occ=2.000000D+00 E=-1.018004D+01 MO Center= 1.5D+00, 8.6D-01, 6.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.563357 7 C s 164 0.463087 7 C s 149 0.027450 6 C s Vector 10 Occ=2.000000D+00 E=-1.016074D+01 MO Center= -6.6D-01, 7.8D-03, -4.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 0.563495 13 C s 326 0.463052 13 C s Vector 11 Occ=2.000000D+00 E=-1.012814D+01 MO Center= 3.7D-02, -1.3D+00, -3.8D-01, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 0.562461 4 C s 83 0.462434 4 C s 109 0.030260 5 C s 110 0.025036 5 C s Vector 12 Occ=2.000000D+00 E=-1.012093D+01 MO Center= 1.3D+00, -1.5D+00, 6.1D-02, r^2= 3.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 0.562405 5 C s 110 0.462436 5 C s 82 -0.030412 4 C s Vector 13 Occ=2.000000D+00 E=-1.011756D+01 MO Center= 1.6D-01, 1.1D+00, 2.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 0.563295 9 C s 218 0.463074 9 C s Vector 14 Occ=2.000000D+00 E=-1.009699D+01 MO Center= 2.1D+00, -3.9D-01, 5.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 0.563213 6 C s 137 0.463069 6 C s Vector 15 Occ=2.000000D+00 E=-1.119410D+00 MO Center= -9.0D-01, -2.7D+00, -7.9D-01, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.403200 2 N s 60 0.267104 3 O s 6 0.258899 1 O s 41 0.207477 2 N s 64 0.198952 3 O s 10 0.195067 1 O s 37 0.150991 2 N s 29 -0.144158 2 N s 14 -0.100380 1 O s 68 -0.096643 3 O s Vector 16 Occ=2.000000D+00 E=-1.111676D+00 MO Center= -7.5D-01, 2.3D+00, 9.5D-01, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.402812 10 N s 303 0.265913 12 O s 276 0.258769 11 O s 307 0.201248 12 O s 280 0.195072 11 O s 257 0.190066 10 N s 253 0.158456 10 N s 230 0.149948 9 C s 245 -0.143819 10 N s 149 -0.108245 6 C s Vector 17 Occ=2.000000D+00 E=-9.945580D-01 MO Center= 2.2D+00, 1.7D+00, 9.6D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 0.503946 8 O s 199 0.420777 8 O s 191 -0.177001 8 O s 168 0.170684 7 C s 190 -0.109995 8 O s 399 0.090595 17 H s 174 -0.086196 7 C py 197 -0.079449 8 O py 145 -0.076285 6 C s 173 -0.073658 7 C px Vector 18 Occ=2.000000D+00 E=-9.344970D-01 MO Center= -9.1D-01, -2.7D+00, -8.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.356110 1 O s 60 -0.346071 3 O s 10 0.302444 1 O s 64 -0.294195 3 O s 34 0.172763 2 N px 2 -0.124924 1 O s 56 0.121302 3 O s 30 0.118086 2 N px 14 -0.112963 1 O s 35 -0.112228 2 N py Vector 19 Occ=2.000000D+00 E=-9.263018D-01 MO Center= -8.2D-01, 2.0D+00, 6.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 303 -0.337006 12 O s 276 0.328960 11 O s 307 -0.280239 12 O s 280 0.277087 11 O s 357 0.171804 14 O s 252 -0.165914 10 N pz 361 0.147550 14 O s 299 0.117845 12 O s 272 -0.115278 11 O s 248 -0.113493 10 N pz Vector 20 Occ=2.000000D+00 E=-9.168255D-01 MO Center= -8.9D-01, 5.5D-01, -1.2D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 357 0.457623 14 O s 361 0.387121 14 O s 353 -0.160970 14 O s 330 0.159145 13 C s 276 -0.148965 11 O s 280 -0.123687 11 O s 303 0.123872 12 O s 307 0.105439 12 O s 352 -0.100062 14 O s 91 0.085579 4 C s Vector 21 Occ=2.000000D+00 E=-7.669940D-01 MO Center= 5.2D-01, -3.6D-01, -2.4D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.230440 4 C s 114 0.215142 5 C s 95 0.188745 4 C s 222 0.184648 9 C s 41 -0.176232 2 N s 141 0.170295 6 C s 168 0.158437 7 C s 91 0.156255 4 C s 226 0.140890 9 C s 330 0.129236 13 C s Vector 22 Occ=2.000000D+00 E=-7.129944D-01 MO Center= 1.9D-02, 1.6D-01, 1.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 222 0.263377 9 C s 257 -0.230100 10 N s 87 -0.214652 4 C s 41 0.207482 2 N s 226 0.178340 9 C s 114 -0.142923 5 C s 253 0.136279 10 N s 168 0.132366 7 C s 249 0.122962 10 N s 280 -0.123474 11 O s Vector 23 Occ=2.000000D+00 E=-6.750612D-01 MO Center= 7.4D-01, -3.8D-01, 1.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.285495 6 C s 145 0.162750 6 C s 168 0.156023 7 C s 87 -0.141150 4 C s 114 0.138133 5 C s 37 -0.135423 2 N s 330 -0.120859 13 C s 41 0.115411 2 N s 137 -0.113390 6 C s 33 -0.109537 2 N s Vector 24 Occ=2.000000D+00 E=-5.884450D-01 MO Center= -3.6D-01, 6.7D-02, -2.1D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.314779 13 C s 334 0.188058 13 C s 253 -0.172752 10 N s 249 -0.170132 10 N s 149 -0.158878 6 C s 37 -0.130334 2 N s 307 0.129827 12 O s 303 0.121733 12 O s 357 -0.121005 14 O s 114 -0.119805 5 C s Vector 25 Occ=2.000000D+00 E=-5.851422D-01 MO Center= 8.5D-01, -1.2D-01, 2.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 168 0.280538 7 C s 114 -0.235354 5 C s 95 0.228678 4 C s 172 0.191024 7 C s 33 0.162836 2 N s 149 -0.161945 6 C s 37 0.158438 2 N s 41 -0.127674 2 N s 118 -0.127836 5 C s 64 -0.125703 3 O s Vector 26 Occ=2.000000D+00 E=-5.278943D-01 MO Center= 1.2D+00, 3.3D-02, 3.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.233007 6 C s 145 0.219492 6 C s 230 0.172153 9 C s 114 -0.161697 5 C s 118 -0.151170 5 C s 149 -0.141884 6 C s 196 0.141869 8 O px 33 0.128666 2 N s 170 -0.125961 7 C py 37 0.122109 2 N s Vector 27 Occ=2.000000D+00 E=-4.669038D-01 MO Center= 2.8D-01, 5.3D-01, 2.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 222 -0.165381 9 C s 249 0.161330 10 N s 307 -0.157655 12 O s 10 0.154193 1 O s 196 -0.154930 8 O px 253 0.151714 10 N s 280 -0.150265 11 O s 226 -0.141825 9 C s 303 -0.137960 12 O s 33 -0.135121 2 N s Vector 28 Occ=2.000000D+00 E=-4.529829D-01 MO Center= 6.0D-01, 3.0D-01, 4.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.224630 4 C s 307 0.167580 12 O s 196 -0.139785 8 O px 303 0.137274 12 O s 249 -0.134870 10 N s 87 -0.126064 4 C s 280 0.122268 11 O s 340 0.118509 13 C py 91 -0.117453 4 C s 253 -0.114958 10 N s Vector 29 Occ=2.000000D+00 E=-4.392687D-01 MO Center= -7.1D-01, -1.0D+00, -3.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.407226 4 C s 149 -0.373815 6 C s 64 -0.218090 3 O s 10 -0.195190 1 O s 60 -0.181713 3 O s 6 -0.161581 1 O s 33 0.148940 2 N s 61 0.135767 3 O px 37 0.133739 2 N s 307 -0.130946 12 O s Vector 30 Occ=2.000000D+00 E=-4.240852D-01 MO Center= -3.2D-01, 8.5D-02, -6.2D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.157291 10 N px 280 0.135482 11 O s 36 -0.133119 2 N pz 35 0.109723 2 N py 10 0.106366 1 O s 276 0.105312 11 O s 246 0.100534 10 N px 6 0.086396 1 O s 9 -0.086620 1 O pz 40 -0.086139 2 N pz Vector 31 Occ=2.000000D+00 E=-4.054787D-01 MO Center= -4.1D-01, -1.0D+00, -1.5D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 0.352006 9 C s 149 -0.311590 6 C s 36 -0.246739 2 N pz 97 -0.168054 4 C py 96 0.165309 4 C px 32 -0.156526 2 N pz 122 0.154178 5 C s 40 -0.147889 2 N pz 251 -0.145821 10 N py 63 -0.136862 3 O pz Vector 32 Occ=2.000000D+00 E=-3.984683D-01 MO Center= -5.4D-02, 2.6D-01, 3.0D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.319533 4 C s 230 -0.171995 9 C s 252 -0.158937 10 N pz 307 0.158285 12 O s 149 -0.142905 6 C s 232 0.140760 9 C py 303 0.130485 12 O s 35 -0.124154 2 N py 340 0.121844 13 C py 250 0.116913 10 N px Vector 33 Occ=2.000000D+00 E=-3.948439D-01 MO Center= -6.3D-01, -4.3D-01, -2.4D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.194881 3 O s 280 -0.168457 11 O s 34 0.159913 2 N px 60 0.147419 3 O s 61 -0.144465 3 O px 276 -0.128664 11 O s 230 0.127983 9 C s 10 -0.125552 1 O s 251 0.112761 10 N py 332 0.113282 13 C py Vector 34 Occ=2.000000D+00 E=-3.865751D-01 MO Center= -8.8D-01, 6.7D-01, 2.1D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.217429 11 O s 307 -0.206119 12 O s 252 0.177896 10 N pz 276 0.164245 11 O s 10 -0.156620 1 O s 303 -0.152559 12 O s 277 -0.149428 11 O px 64 0.140444 3 O s 306 -0.138170 12 O pz 260 -0.120187 10 N pz Vector 35 Occ=2.000000D+00 E=-3.788273D-01 MO Center= -7.4D-01, 9.9D-02, -4.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 -0.145086 14 O px 230 0.140029 9 C s 251 0.131267 10 N py 361 -0.128834 14 O s 420 0.122368 19 H s 333 0.120638 13 C pz 250 0.119642 10 N px 359 0.119079 14 O py 340 -0.112109 13 C py 10 -0.106441 1 O s Vector 36 Occ=2.000000D+00 E=-3.628506D-01 MO Center= 6.1D-01, -1.9D-01, 2.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 0.163958 8 O s 116 0.152232 5 C py 197 0.150679 8 O py 95 -0.141875 4 C s 149 0.131471 6 C s 380 -0.126165 15 H s 64 0.124532 3 O s 195 0.117959 8 O s 201 0.114094 8 O py 61 -0.112665 3 O px Vector 37 Occ=2.000000D+00 E=-3.425492D-01 MO Center= 6.7D-01, 1.7D-01, 6.3D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 331 0.174722 13 C px 142 0.172553 6 C px 390 0.153200 16 H s 138 0.118781 6 C px 327 0.115003 13 C px 389 0.106821 16 H s 410 -0.104396 18 H s 168 -0.103167 7 C s 359 0.102664 14 O py 257 -0.097929 10 N s Vector 38 Occ=2.000000D+00 E=-3.233817D-01 MO Center= 9.8D-01, 3.1D-01, 1.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.153769 8 O pz 202 0.131900 8 O pz 199 -0.131156 8 O s 332 -0.123925 13 C py 360 -0.121661 14 O pz 116 -0.113233 5 C py 197 -0.112366 8 O py 142 0.106885 6 C px 194 0.102793 8 O pz 171 0.100942 7 C pz Vector 39 Occ=2.000000D+00 E=-3.056348D-01 MO Center= 1.2D+00, 9.5D-01, 4.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.417401 4 C s 149 -0.266541 6 C s 198 -0.246781 8 O pz 202 -0.218478 8 O pz 233 0.198860 9 C pz 194 -0.164548 8 O pz 171 -0.162210 7 C pz 232 0.157982 9 C py 196 0.148320 8 O px 332 -0.126614 13 C py Vector 40 Occ=2.000000D+00 E=-2.911317D-01 MO Center= 1.3D+00, 8.7D-02, 2.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 197 0.214656 8 O py 201 0.170714 8 O py 115 -0.151572 5 C px 193 0.144769 8 O py 142 0.139523 6 C px 390 0.128476 16 H s 199 0.116670 8 O s 88 0.112145 4 C px 111 -0.106329 5 C px 331 -0.102352 13 C px Vector 41 Occ=2.000000D+00 E=-2.702134D-01 MO Center= 1.1D+00, 3.3D-01, 2.8D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.340928 6 C s 95 -0.183809 4 C s 197 0.184236 8 O py 230 -0.181114 9 C s 199 0.160639 8 O s 360 -0.155028 14 O pz 201 0.152177 8 O py 170 -0.150118 7 C py 116 -0.141785 5 C py 143 0.139034 6 C py Vector 42 Occ=2.000000D+00 E=-2.403011D-01 MO Center= -4.4D-01, 2.7D-03, -8.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 361 0.228784 14 O s 359 -0.176697 14 O py 360 -0.160730 14 O pz 357 0.147521 14 O s 363 -0.145977 14 O py 364 -0.136788 14 O pz 420 -0.133835 19 H s 257 0.126884 10 N s 149 0.123555 6 C s 355 -0.121837 14 O py Vector 43 Occ=2.000000D+00 E=-2.145241D-01 MO Center= 1.0D+00, -6.2D-01, 7.4D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.214931 5 C pz 144 0.167794 6 C pz 198 -0.163899 8 O pz 121 0.159352 5 C pz 202 -0.149057 8 O pz 90 0.139070 4 C pz 230 0.136593 9 C s 113 0.134810 5 C pz 148 0.126956 6 C pz 94 0.113107 4 C pz Vector 44 Occ=2.000000D+00 E=-1.880496D-01 MO Center= -7.9D-01, -1.2D+00, -2.1D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.240773 2 N s 62 -0.213575 3 O py 66 -0.200314 3 O py 149 -0.201133 6 C s 7 -0.166717 1 O px 11 -0.164831 1 O px 8 -0.163765 1 O py 230 0.156976 9 C s 58 -0.146603 3 O py 257 0.145627 10 N s Vector 45 Occ=2.000000D+00 E=-1.857059D-01 MO Center= -8.5D-01, -5.2D-01, -4.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.418554 4 C s 9 -0.217529 1 O pz 230 -0.205771 9 C s 13 -0.197893 1 O pz 149 -0.197077 6 C s 340 0.197768 13 C py 278 -0.157555 11 O py 358 0.156504 14 O px 63 0.151698 3 O pz 5 -0.146538 1 O pz Vector 46 Occ=2.000000D+00 E=-1.816127D-01 MO Center= -9.8D-01, -1.1D+00, -3.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.464428 4 C s 149 -0.403243 6 C s 63 0.253072 3 O pz 67 0.230160 3 O pz 41 -0.226502 2 N s 9 -0.207267 1 O pz 13 -0.189646 1 O pz 278 0.177370 11 O py 59 0.170040 3 O pz 231 0.163241 9 C px Vector 47 Occ=2.000000D+00 E=-1.773205D-01 MO Center= -9.1D-01, 2.0D+00, 8.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.392106 4 C s 230 -0.357780 9 C s 340 0.305356 13 C py 231 0.262551 9 C px 305 0.243428 12 O py 309 0.220874 12 O py 277 -0.218755 11 O px 281 -0.197131 11 O px 278 -0.171322 11 O py 301 0.164105 12 O py Vector 48 Occ=2.000000D+00 E=-1.669051D-01 MO Center= -7.7D-01, -5.1D-01, -3.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.281649 4 C s 62 -0.252114 3 O py 230 -0.244480 9 C s 66 -0.232557 3 O py 233 0.205207 9 C pz 304 0.175893 12 O px 58 -0.170674 3 O py 7 0.165395 1 O px 340 0.165878 13 C py 308 0.161060 12 O px Vector 49 Occ=2.000000D+00 E=-1.630714D-01 MO Center= -8.9D-01, 1.4D+00, -7.5D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 -0.238987 11 O pz 95 0.222931 4 C s 283 -0.218139 11 O pz 359 -0.175837 14 O py 304 -0.174576 12 O px 358 -0.168113 14 O px 363 -0.168926 14 O py 275 -0.163655 11 O pz 362 -0.161798 14 O px 149 -0.158393 6 C s Vector 50 Occ=2.000000D+00 E=-1.571630D-01 MO Center= -7.6D-01, -1.1D+00, -4.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.533634 6 C s 95 -0.344305 4 C s 7 0.248047 1 O px 11 0.229384 1 O px 123 -0.224112 5 C px 62 -0.206622 3 O py 66 -0.197855 3 O py 230 -0.186644 9 C s 3 0.169060 1 O px 124 -0.157267 5 C py Vector 51 Occ=2.000000D+00 E=-1.252546D-01 MO Center= 5.7D-01, 2.6D-01, 2.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 231 -0.207576 9 C px 230 0.203385 9 C s 257 -0.184912 10 N s 198 -0.169543 8 O pz 90 -0.167715 4 C pz 225 0.166493 9 C pz 171 0.161882 7 C pz 202 -0.162012 8 O pz 175 0.146148 7 C pz 94 -0.142476 4 C pz Vector 52 Occ=2.000000D+00 E=-7.213318D-02 MO Center= 3.9D-01, 4.8D-02, 1.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 148 0.213061 6 C pz 144 0.200232 6 C pz 230 -0.192885 9 C s 225 -0.191614 9 C pz 149 0.181361 6 C s 94 -0.173035 4 C pz 90 -0.169511 4 C pz 229 -0.164879 9 C pz 140 0.128361 6 C pz 228 0.126295 9 C py Vector 53 Occ=0.000000D+00 E= 5.134911D-02 MO Center= -7.2D-02, -4.1D-01, 1.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 1.196457 9 C s 340 -0.582618 13 C py 149 -0.533068 6 C s 95 -0.530192 4 C s 232 -0.472564 9 C py 97 -0.460413 4 C py 122 0.432740 5 C s 123 0.434171 5 C px 231 -0.422976 9 C px 338 -0.400788 13 C s Vector 54 Occ=0.000000D+00 E= 8.317989D-02 MO Center= 4.2D+00, 5.6D-01, 1.3D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 -3.890726 16 H s 150 3.554184 6 C px 230 2.909132 9 C s 96 2.039606 4 C px 149 -2.015743 6 C s 122 1.829458 5 C s 95 1.728166 4 C s 232 -1.713479 9 C py 402 -1.454488 17 H s 178 1.084469 7 C py Vector 55 Occ=0.000000D+00 E= 8.843270D-02 MO Center= -2.0D-01, 1.3D-01, 2.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 -0.984261 16 H s 149 0.973133 6 C s 231 0.569028 9 C px 124 -0.558157 5 C py 150 0.546289 6 C px 412 -0.538122 18 H s 382 -0.526783 15 H s 97 0.492085 4 C py 338 0.473531 13 C s 257 0.432138 10 N s Vector 56 Occ=0.000000D+00 E= 1.085107D-01 MO Center= 3.3D+00, -1.4D+00, 8.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 8.147672 9 C s 124 6.317997 5 C py 149 -5.931451 6 C s 95 -5.746346 4 C s 382 4.886206 15 H s 231 -4.471504 9 C px 97 -4.379363 4 C py 338 -4.355582 13 C s 340 -4.250526 13 C py 232 -3.926238 9 C py Vector 57 Occ=0.000000D+00 E= 1.231327D-01 MO Center= -2.0D+00, 8.8D-01, -1.5D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 3.158057 18 H s 392 -2.405282 16 H s 338 -2.393160 13 C s 422 2.257589 19 H s 150 2.137753 6 C px 339 1.894423 13 C px 96 1.604347 4 C px 340 -1.607096 13 C py 97 -1.393886 4 C py 95 -1.280192 4 C s Vector 58 Occ=0.000000D+00 E= 1.370919D-01 MO Center= 2.0D+00, -1.1D+00, 3.6D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 7.470715 16 H s 382 -6.730399 15 H s 124 -5.409585 5 C py 150 -4.964190 6 C px 97 2.271753 4 C py 123 2.231980 5 C px 402 -2.113896 17 H s 95 2.000198 4 C s 230 -1.887938 9 C s 412 -1.864935 18 H s Vector 59 Occ=0.000000D+00 E= 1.447556D-01 MO Center= -5.8D-01, -3.1D-01, 3.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 5.533911 18 H s 230 -4.223196 9 C s 382 -3.901580 15 H s 339 3.560401 13 C px 124 -3.395537 5 C py 95 2.809312 4 C s 340 2.738402 13 C py 233 2.240618 9 C pz 392 2.161284 16 H s 341 -1.865164 13 C pz Vector 60 Occ=0.000000D+00 E= 1.533815D-01 MO Center= 3.2D-01, -2.9D-01, 2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 -3.410014 16 H s 150 3.369102 6 C px 230 3.222347 9 C s 232 -3.020865 9 C py 339 -3.014115 13 C px 412 -2.832106 18 H s 96 2.534936 4 C px 382 2.465175 15 H s 257 2.382216 10 N s 177 -2.337541 7 C px Vector 61 Occ=0.000000D+00 E= 1.720606D-01 MO Center= 1.2D+00, 3.3D-01, -5.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 9.465865 6 C s 257 -6.176150 10 N s 230 -5.943893 9 C s 150 -5.705415 6 C px 96 -5.631201 4 C px 232 4.777566 9 C py 340 4.509479 13 C py 338 4.433029 13 C s 41 -4.111984 2 N s 233 3.763395 9 C pz Vector 62 Occ=0.000000D+00 E= 1.734623D-01 MO Center= 5.8D-01, 6.6D-01, -3.6D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 17.899305 9 C s 149 -13.536353 6 C s 97 -9.486125 4 C py 232 -8.708345 9 C py 340 -7.964386 13 C py 96 6.890775 4 C px 338 -6.924403 13 C s 122 6.611667 5 C s 124 6.239438 5 C py 151 5.737310 6 C py Vector 63 Occ=0.000000D+00 E= 1.781399D-01 MO Center= 1.5D+00, 1.9D-01, 1.1D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 14.548959 9 C s 95 -7.726537 4 C s 232 -7.673343 9 C py 231 -7.262292 9 C px 97 -7.040079 4 C py 340 -6.854814 13 C py 233 -6.144074 9 C pz 122 5.499989 5 C s 178 5.512838 7 C py 124 4.113553 5 C py Vector 64 Occ=0.000000D+00 E= 1.874078D-01 MO Center= 2.5D+00, -3.3D-02, 5.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 20.643510 6 C s 95 -14.202057 4 C s 150 -10.733500 6 C px 96 -10.363206 4 C px 230 -9.391807 9 C s 392 7.091453 16 H s 151 -6.690671 6 C py 122 -6.621222 5 C s 123 -6.458375 5 C px 41 -6.219820 2 N s Vector 65 Occ=0.000000D+00 E= 1.971691D-01 MO Center= 1.2D+00, -1.1D+00, 4.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 8.267265 9 C s 95 -6.157016 4 C s 340 -4.325098 13 C py 232 -4.012685 9 C py 97 -3.641593 4 C py 231 -3.132247 9 C px 178 2.795927 7 C py 122 2.499033 5 C s 338 -1.847895 13 C s 176 1.808342 7 C s Vector 66 Occ=0.000000D+00 E= 2.068713D-01 MO Center= 1.2D+00, -6.0D-01, 3.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 19.873108 4 C s 230 -14.959852 9 C s 232 10.488207 9 C py 231 9.417850 9 C px 340 8.209876 13 C py 97 7.919594 4 C py 338 7.727944 13 C s 178 -7.529057 7 C py 233 7.457086 9 C pz 124 -7.143763 5 C py Vector 67 Occ=0.000000D+00 E= 2.073097D-01 MO Center= 2.1D+00, -1.1D+00, 2.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.722176 6 C s 230 -10.451650 9 C s 124 -9.183226 5 C py 231 7.685543 9 C px 338 7.236684 13 C s 95 6.646861 4 C s 340 6.379727 13 C py 382 -6.016951 15 H s 97 5.481829 4 C py 151 -5.155516 6 C py Vector 68 Occ=0.000000D+00 E= 2.120652D-01 MO Center= 2.8D-01, 9.8D-01, 6.4D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 3.869253 13 C py 95 2.739602 4 C s 178 -2.726763 7 C py 412 -2.308432 18 H s 284 -2.273390 11 O s 338 2.103562 13 C s 179 2.001844 7 C pz 311 -1.910084 12 O s 41 -1.865217 2 N s 123 -1.873061 5 C px Vector 69 Occ=0.000000D+00 E= 2.178893D-01 MO Center= 5.8D-02, -1.4D-01, 2.0D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.362692 4 C s 340 9.982685 13 C py 230 -8.629493 9 C s 149 -8.586530 6 C s 178 -7.288868 7 C py 41 -7.107453 2 N s 231 5.561577 9 C px 233 4.831597 9 C pz 232 4.407387 9 C py 123 3.566362 5 C px Vector 70 Occ=0.000000D+00 E= 2.279207D-01 MO Center= -1.0D+00, 4.2D-01, -9.5D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 -10.943960 9 C s 95 10.323636 4 C s 340 9.200744 13 C py 338 7.063407 13 C s 339 -5.724202 13 C px 412 -5.298809 18 H s 231 5.216868 9 C px 97 4.631151 4 C py 149 4.564519 6 C s 341 3.870015 13 C pz Vector 71 Occ=0.000000D+00 E= 2.340455D-01 MO Center= 5.0D-01, -4.8D-01, 1.2D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 7.297705 9 C s 231 -5.533281 9 C px 149 -5.009935 6 C s 179 -4.429722 7 C pz 257 -4.442440 10 N s 340 -4.236351 13 C py 151 4.168898 6 C py 123 3.564488 5 C px 98 -2.827737 4 C pz 338 -2.775997 13 C s Vector 72 Occ=0.000000D+00 E= 2.423897D-01 MO Center= -2.7D-01, 4.3D-01, -3.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 15.361667 9 C s 340 -8.485113 13 C py 149 -8.374571 6 C s 339 -7.498141 13 C px 412 -7.097935 18 H s 232 -7.008610 9 C py 97 -5.839350 4 C py 122 5.767544 5 C s 96 5.414124 4 C px 124 4.663675 5 C py Vector 73 Occ=0.000000D+00 E= 2.472292D-01 MO Center= 6.4D-01, -5.2D-01, 9.4D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 20.586348 6 C s 123 -13.787915 5 C px 230 -11.601139 9 C s 151 -10.679721 6 C py 95 -10.267396 4 C s 340 9.772276 13 C py 122 -7.236909 5 C s 392 -5.662163 16 H s 178 5.326887 7 C py 150 4.802227 6 C px Vector 74 Occ=0.000000D+00 E= 2.509021D-01 MO Center= 8.1D-01, -3.9D-01, 1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 33.342591 4 C s 149 -28.666377 6 C s 123 11.047925 5 C px 340 8.119720 13 C py 231 7.778408 9 C px 124 7.107692 5 C py 41 -6.363383 2 N s 125 4.693952 5 C pz 177 4.116206 7 C px 176 -4.025347 7 C s Vector 75 Occ=0.000000D+00 E= 2.527210D-01 MO Center= 3.1D-01, -6.5D-01, 9.9D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 10.258851 5 C py 230 8.394572 9 C s 41 -7.796134 2 N s 382 7.471705 15 H s 150 6.823558 6 C px 392 -5.827852 16 H s 149 -5.787660 6 C s 341 -5.459972 13 C pz 97 -5.090372 4 C py 257 -4.829247 10 N s Vector 76 Occ=0.000000D+00 E= 2.556788D-01 MO Center= -3.2D-01, -6.1D-01, 8.3D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 19.273146 4 C s 149 -16.307513 6 C s 257 6.817711 10 N s 178 -5.176394 7 C py 14 5.091604 1 O s 231 4.699901 9 C px 341 -4.704329 13 C pz 41 -4.481449 2 N s 232 4.341121 9 C py 124 4.160447 5 C py Vector 77 Occ=0.000000D+00 E= 2.595968D-01 MO Center= 4.9D-01, 4.1D-02, -4.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 21.048820 9 C s 340 -18.564212 13 C py 95 -18.433051 4 C s 96 11.335770 4 C px 177 -10.806280 7 C px 338 -9.827740 13 C s 150 9.744549 6 C px 124 7.270075 5 C py 392 -7.149061 16 H s 339 -6.360596 13 C px Vector 78 Occ=0.000000D+00 E= 2.664956D-01 MO Center= 6.9D-01, -6.9D-01, 1.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 11.314098 9 C pz 341 -10.651440 13 C pz 98 10.119757 4 C pz 179 -8.357392 7 C pz 152 6.442320 6 C pz 125 -6.074789 5 C pz 123 5.660761 5 C px 257 -5.196013 10 N s 41 4.973267 2 N s 149 -3.551086 6 C s Vector 79 Occ=0.000000D+00 E= 2.697415D-01 MO Center= 1.0D+00, -1.1D+00, -5.8D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 34.844030 6 C s 230 -26.088182 9 C s 124 -17.442471 5 C py 123 -15.247581 5 C px 95 -10.417430 4 C s 97 10.113480 4 C py 122 -10.081628 5 C s 151 -9.888271 6 C py 338 9.181701 13 C s 125 -8.911297 5 C pz Vector 80 Occ=0.000000D+00 E= 2.877823D-01 MO Center= -3.2D-01, 2.9D-01, 5.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 19.114211 4 C s 149 -17.896066 6 C s 257 -8.906954 10 N s 150 7.137784 6 C px 96 6.945232 4 C px 125 5.207259 5 C pz 340 5.106855 13 C py 231 5.052073 9 C px 151 4.935038 6 C py 123 4.197422 5 C px Vector 81 Occ=0.000000D+00 E= 2.888309D-01 MO Center= -2.1D-01, 9.2D-01, 3.2D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 26.127398 6 C s 95 -21.569945 4 C s 96 -9.102761 4 C px 311 8.309223 12 O s 260 -8.111369 10 N pz 124 -7.897340 5 C py 123 -7.650971 5 C px 284 -6.852319 11 O s 341 -6.693979 13 C pz 150 -6.220437 6 C px Vector 82 Occ=0.000000D+00 E= 2.976936D-01 MO Center= 7.6D-01, -2.6D-01, -1.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 28.638000 4 C s 149 -18.395789 6 C s 340 12.510887 13 C py 230 -8.898969 9 C s 41 -6.916059 2 N s 14 6.285886 1 O s 177 6.251699 7 C px 233 6.083169 9 C pz 231 5.810581 9 C px 257 -5.483648 10 N s Vector 83 Occ=0.000000D+00 E= 3.058377D-01 MO Center= -4.3D-01, -1.1D+00, -1.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 74.428542 4 C s 149 -62.763061 6 C s 123 26.041898 5 C px 231 20.883049 9 C px 178 -15.407678 7 C py 232 13.164728 9 C py 151 11.837020 6 C py 340 11.269732 13 C py 176 -10.446880 7 C s 41 -10.335062 2 N s Vector 84 Occ=0.000000D+00 E= 3.111279D-01 MO Center= 4.0D-01, 8.6D-01, -2.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 42.809179 9 C s 149 -28.830561 6 C s 232 -22.697471 9 C py 97 -20.950288 4 C py 340 -19.415217 13 C py 95 -15.507710 4 C s 233 -15.479121 9 C pz 338 -15.431942 13 C s 96 15.159743 4 C px 122 14.109424 5 C s Vector 85 Occ=0.000000D+00 E= 3.155949D-01 MO Center= 5.8D-01, -2.4D-01, -1.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 47.369811 4 C s 230 -41.456160 9 C s 231 29.516598 9 C px 340 25.824441 13 C py 97 20.305876 4 C py 233 16.098860 9 C pz 338 13.473004 13 C s 232 13.015890 9 C py 178 -12.526040 7 C py 122 -11.497688 5 C s Vector 86 Occ=0.000000D+00 E= 3.201515D-01 MO Center= 4.7D-01, -4.9D-01, 3.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 22.322862 6 C s 230 -10.898250 9 C s 124 -10.829438 5 C py 95 -8.182050 4 C s 96 -8.118992 4 C px 97 6.947518 4 C py 338 6.945088 13 C s 123 -6.389801 5 C px 122 -5.167273 5 C s 257 4.823748 10 N s Vector 87 Occ=0.000000D+00 E= 3.268831D-01 MO Center= 3.3D-01, -1.0D+00, -1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 17.330739 2 N s 97 12.496952 4 C py 96 6.581135 4 C px 149 -5.948570 6 C s 95 5.127319 4 C s 14 -4.904693 1 O s 124 -4.614317 5 C py 68 -3.845939 3 O s 43 -3.620448 2 N py 177 3.264966 7 C px Vector 88 Occ=0.000000D+00 E= 3.353223D-01 MO Center= -3.6D-01, -5.3D-01, 1.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.605442 4 C s 149 -7.507473 6 C s 257 -6.153958 10 N s 232 4.248234 9 C py 150 3.894016 6 C px 233 3.227357 9 C pz 392 -2.845958 16 H s 122 2.820574 5 C s 340 2.505869 13 C py 123 2.321623 5 C px Vector 89 Occ=0.000000D+00 E= 3.529314D-01 MO Center= 2.7D-01, 3.0D-01, -2.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.003114 6 C s 95 -7.515474 4 C s 41 7.332576 2 N s 150 -7.228574 6 C px 232 7.189058 9 C py 257 -6.948827 10 N s 97 6.279551 4 C py 230 -5.514309 9 C s 231 -5.155989 9 C px 14 -5.036422 1 O s Vector 90 Occ=0.000000D+00 E= 3.539523D-01 MO Center= -3.1D-01, 5.5D-01, 3.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.965428 10 N s 232 -7.236975 9 C py 41 -7.084190 2 N s 97 -6.334965 4 C py 233 -4.747451 9 C pz 231 3.982878 9 C px 311 -3.882111 12 O s 341 3.101240 13 C pz 340 2.730123 13 C py 179 2.578737 7 C pz Vector 91 Occ=0.000000D+00 E= 3.592199D-01 MO Center= -2.8D-01, 1.3D-01, -6.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 29.485240 4 C s 340 17.387737 13 C py 230 -13.026380 9 C s 231 10.661628 9 C px 149 -8.885482 6 C s 257 -8.631087 10 N s 232 7.366151 9 C py 338 7.270955 13 C s 178 -7.151024 7 C py 233 6.544863 9 C pz Vector 92 Occ=0.000000D+00 E= 3.636101D-01 MO Center= 6.5D-02, -9.6D-01, -4.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 20.025246 6 C s 95 -16.087882 4 C s 41 -14.201561 2 N s 96 -9.923538 4 C px 98 -7.949793 4 C pz 150 -7.974861 6 C px 97 -7.439058 4 C py 123 -5.404265 5 C px 176 5.295918 7 C s 151 -5.166445 6 C py Vector 93 Occ=0.000000D+00 E= 3.694159D-01 MO Center= 2.3D-01, 1.2D-01, 5.4D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 60.037123 6 C s 230 -46.272007 9 C s 123 -24.212709 5 C px 96 -24.046079 4 C px 340 21.173306 13 C py 122 -20.291851 5 C s 151 -20.340664 6 C py 124 -18.629696 5 C py 338 17.992877 13 C s 125 -14.102453 5 C pz Vector 94 Occ=0.000000D+00 E= 3.721564D-01 MO Center= 7.8D-02, 2.9D-01, 2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 24.410744 6 C s 230 -19.056265 9 C s 340 13.467355 13 C py 96 -11.301150 4 C px 151 -9.826099 6 C py 122 -8.913202 5 C s 338 8.616471 13 C s 123 -8.559543 5 C px 124 -7.394607 5 C py 233 6.901757 9 C pz Vector 95 Occ=0.000000D+00 E= 3.780532D-01 MO Center= 5.9D-01, 7.4D-01, -2.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 16.936784 6 C s 230 -16.920793 9 C s 231 13.374648 9 C px 122 -8.829611 5 C s 124 -8.121492 5 C py 341 7.706628 13 C pz 123 -7.143180 5 C px 177 -6.401349 7 C px 97 6.270509 4 C py 151 -5.645264 6 C py Vector 96 Occ=0.000000D+00 E= 3.808435D-01 MO Center= 1.5D-01, 1.5D-01, -5.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 -12.335477 9 C s 149 12.076453 6 C s 257 7.641891 10 N s 150 -7.354312 6 C px 41 7.152958 2 N s 151 -6.044007 6 C py 96 -5.912532 4 C px 340 5.925834 13 C py 122 -5.834145 5 C s 95 -4.741397 4 C s Vector 97 Occ=0.000000D+00 E= 3.877280D-01 MO Center= 4.4D-01, 2.4D-01, 1.2D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 6.428861 2 N s 149 -5.630152 6 C s 340 5.367797 13 C py 178 -5.176463 7 C py 258 4.328945 10 N px 260 4.276637 10 N pz 123 4.002322 5 C px 311 -3.881420 12 O s 124 3.770820 5 C py 97 -3.575040 4 C py Vector 98 Occ=0.000000D+00 E= 3.972287D-01 MO Center= 6.9D-02, 3.5D-01, 3.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.636137 4 C s 230 -11.297640 9 C s 340 9.285458 13 C py 231 7.228323 9 C px 232 6.928215 9 C py 233 6.432861 9 C pz 257 -4.635020 10 N s 150 4.497014 6 C px 338 4.378473 13 C s 97 3.953714 4 C py Vector 99 Occ=0.000000D+00 E= 4.034942D-01 MO Center= 7.9D-01, -1.2D-02, 2.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 30.659663 4 C s 149 -28.607677 6 C s 124 10.309104 5 C py 123 9.166666 5 C px 122 7.226857 5 C s 151 7.165037 6 C py 150 7.076376 6 C px 230 6.315902 9 C s 257 -6.314603 10 N s 125 5.791008 5 C pz Vector 100 Occ=0.000000D+00 E= 4.091776D-01 MO Center= 2.2D-01, -2.5D-01, -5.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 16.604353 6 C s 230 -13.248713 9 C s 124 -11.424755 5 C py 339 7.882474 13 C px 96 -7.672343 4 C px 233 7.331223 9 C pz 382 -5.532440 15 H s 122 -5.471920 5 C s 340 4.967189 13 C py 95 -4.392872 4 C s Vector 101 Occ=0.000000D+00 E= 4.150782D-01 MO Center= 8.1D-01, 1.6D-01, 3.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.480508 4 C s 230 -14.695406 9 C s 150 -12.691438 6 C px 232 12.020239 9 C py 96 -10.986222 4 C px 340 10.658349 13 C py 124 -8.720193 5 C py 338 8.524033 13 C s 392 7.619078 16 H s 178 -7.285879 7 C py Vector 102 Occ=0.000000D+00 E= 4.188914D-01 MO Center= 4.5D-01, -1.7D-01, 3.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 8.094367 6 C px 340 7.851634 13 C py 232 -7.613038 9 C py 178 7.088737 7 C py 392 -6.982117 16 H s 151 -6.910734 6 C py 124 3.962868 5 C py 149 3.572758 6 C s 123 -3.460679 5 C px 338 3.385489 13 C s Vector 103 Occ=0.000000D+00 E= 4.250106D-01 MO Center= -4.1D-01, 1.5D-01, 1.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 27.672732 4 C s 149 -21.201231 6 C s 41 -10.604722 2 N s 231 8.409497 9 C px 123 6.856612 5 C px 124 5.590540 5 C py 178 -5.370496 7 C py 232 5.292414 9 C py 68 4.739801 3 O s 260 4.638557 10 N pz Vector 104 Occ=0.000000D+00 E= 4.274124D-01 MO Center= -1.2D-01, -1.3D-01, 2.3D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 29.444610 9 C s 149 -19.505733 6 C s 96 15.290414 4 C px 97 -13.541608 4 C py 338 -12.825627 13 C s 124 12.434685 5 C py 340 -11.390183 13 C py 122 11.113694 5 C s 257 -11.045066 10 N s 150 10.187122 6 C px Vector 105 Occ=0.000000D+00 E= 4.379696D-01 MO Center= 2.4D-01, 8.3D-02, -7.9D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 40.302419 6 C s 95 -30.592138 4 C s 123 -21.730197 5 C px 151 -13.049580 6 C py 230 -12.816323 9 C s 178 8.374420 7 C py 340 8.350394 13 C py 122 -8.064906 5 C s 125 -6.895549 5 C pz 42 -6.488032 2 N px Vector 106 Occ=0.000000D+00 E= 4.398108D-01 MO Center= -4.9D-01, -4.6D-01, -4.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 22.982779 4 C s 230 -11.320730 9 C s 340 11.066665 13 C py 149 -10.914492 6 C s 177 6.658945 7 C px 98 -6.538999 4 C pz 341 5.857997 13 C pz 41 -5.629596 2 N s 231 5.622714 9 C px 150 -5.431659 6 C px Vector 107 Occ=0.000000D+00 E= 4.476120D-01 MO Center= 3.8D-01, 2.3D-01, -1.3D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 9.136277 6 C s 232 6.558469 9 C py 177 -6.230142 7 C px 340 -6.206464 13 C py 95 -5.275075 4 C s 150 4.610313 6 C px 98 -4.535280 4 C pz 203 4.427991 8 O s 123 -4.398053 5 C px 44 4.340800 2 N pz Vector 108 Occ=0.000000D+00 E= 4.478852D-01 MO Center= 4.0D-02, 2.9D-01, 3.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 -24.901472 9 C s 95 23.650529 4 C s 340 16.489736 13 C py 231 14.857464 9 C px 338 13.143482 13 C s 97 10.578159 4 C py 124 -9.753768 5 C py 151 -7.648945 6 C py 96 -7.559961 4 C px 149 7.481589 6 C s Vector 109 Occ=0.000000D+00 E= 4.556852D-01 MO Center= 3.7D-01, 1.5D-02, 1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 231 9.259924 9 C px 124 -8.438669 5 C py 95 7.988070 4 C s 203 -7.598076 8 O s 257 5.364571 10 N s 97 4.725620 4 C py 341 4.727940 13 C pz 382 -4.646021 15 H s 230 -4.277916 9 C s 338 3.912274 13 C s Vector 110 Occ=0.000000D+00 E= 4.591025D-01 MO Center= 1.7D-01, 2.5D-01, 3.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 28.529438 4 C s 233 16.156057 9 C pz 230 -15.653614 9 C s 149 -14.472909 6 C s 232 11.857373 9 C py 340 11.484385 13 C py 231 10.555313 9 C px 178 -9.823609 7 C py 179 -8.707932 7 C pz 260 -6.332159 10 N pz Vector 111 Occ=0.000000D+00 E= 4.619602D-01 MO Center= -6.0D-01, -4.2D-02, 1.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 66.430299 4 C s 230 -35.984059 9 C s 149 -31.595005 6 C s 231 27.109479 9 C px 340 26.287455 13 C py 257 15.675495 10 N s 232 14.495248 9 C py 178 -13.817733 7 C py 41 -11.460827 2 N s 176 -10.265440 7 C s Vector 112 Occ=0.000000D+00 E= 4.733853D-01 MO Center= -8.9D-01, 1.7D-01, -3.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 21.565441 4 C s 149 -19.046689 6 C s 339 8.417571 13 C px 340 7.674543 13 C py 230 -7.546803 9 C s 123 7.309437 5 C px 412 7.064057 18 H s 177 5.919216 7 C px 176 -5.347840 7 C s 125 5.018048 5 C pz Vector 113 Occ=0.000000D+00 E= 4.757468D-01 MO Center= -6.9D-01, 2.4D-01, -3.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -10.273219 10 N s 230 9.994280 9 C s 231 -9.504300 9 C px 232 -8.346829 9 C py 97 -6.975318 4 C py 259 6.862803 10 N py 123 6.308646 5 C px 96 -5.448642 4 C px 98 -5.352388 4 C pz 42 5.268806 2 N px Vector 114 Occ=0.000000D+00 E= 4.867702D-01 MO Center= 5.6D-01, 6.1D-01, 3.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 21.707800 4 C s 149 -13.091608 6 C s 231 13.041640 9 C px 340 11.678506 13 C py 230 -11.148681 9 C s 203 -10.947718 8 O s 257 7.459396 10 N s 124 5.090954 5 C py 401 4.945939 17 H s 258 -4.360198 10 N px Vector 115 Occ=0.000000D+00 E= 4.890370D-01 MO Center= -2.6D-01, 5.2D-01, 4.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 -43.823521 9 C s 149 41.506342 6 C s 96 -22.956612 4 C px 124 -21.591589 5 C py 232 18.855282 9 C py 97 18.570702 4 C py 338 18.280431 13 C s 122 -17.229760 5 C s 340 16.804491 13 C py 123 -12.787189 5 C px Vector 116 Occ=0.000000D+00 E= 4.963895D-01 MO Center= -3.2D-01, -7.3D-01, -1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 18.055997 6 C s 95 -12.184313 4 C s 97 11.741147 4 C py 43 -10.550221 2 N py 231 -9.062588 9 C px 123 -8.371265 5 C px 178 6.359330 7 C py 260 -6.120991 10 N pz 151 -6.020290 6 C py 257 -5.713264 10 N s Vector 117 Occ=0.000000D+00 E= 5.012830D-01 MO Center= -2.1D-01, 4.3D-01, 6.6D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.825051 4 C s 258 -11.659126 10 N px 231 11.512631 9 C px 340 10.354870 13 C py 233 8.380609 9 C pz 284 -8.110530 11 O s 230 -7.975510 9 C s 177 -6.734520 7 C px 311 5.998162 12 O s 260 -5.641089 10 N pz Vector 118 Occ=0.000000D+00 E= 5.048208D-01 MO Center= 2.1D-01, 6.8D-02, -1.9D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 46.583685 6 C s 95 -28.967001 4 C s 230 -20.869338 9 C s 123 -18.276329 5 C px 124 -14.759860 5 C py 122 -12.571717 5 C s 151 -11.827848 6 C py 96 -11.444516 4 C px 125 -9.770864 5 C pz 150 -8.924668 6 C px Vector 119 Occ=0.000000D+00 E= 5.116993D-01 MO Center= -4.2D-01, 3.5D-02, -1.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 42.486704 4 C s 230 -21.721133 9 C s 149 -19.170973 6 C s 232 16.513636 9 C py 233 16.235021 9 C pz 231 14.632854 9 C px 340 14.695618 13 C py 97 10.813571 4 C py 259 -7.920965 10 N py 178 -7.734049 7 C py Vector 120 Occ=0.000000D+00 E= 5.162182D-01 MO Center= 3.8D-02, -3.1D-01, -6.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 -44.821843 9 C s 95 43.384186 4 C s 340 31.305050 13 C py 231 29.192896 9 C px 233 14.787405 9 C pz 338 14.496183 13 C s 97 13.278625 4 C py 124 -13.160801 5 C py 122 -12.641479 5 C s 178 -12.461082 7 C py Vector 121 Occ=0.000000D+00 E= 5.233875D-01 MO Center= -6.9D-02, 7.5D-01, 4.9D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 31.702439 4 C s 230 -30.564556 9 C s 340 23.312470 13 C py 233 15.629895 9 C pz 231 13.642529 9 C px 96 -13.226975 4 C px 41 -12.820758 2 N s 338 12.276199 13 C s 232 11.666830 9 C py 257 -8.800061 10 N s Vector 122 Occ=0.000000D+00 E= 5.409052D-01 MO Center= -2.3D-02, -1.1D-01, -3.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 32.438169 4 C s 230 -22.351418 9 C s 231 19.864262 9 C px 257 16.091977 10 N s 149 -12.330552 6 C s 97 11.180607 4 C py 232 8.404840 9 C py 284 -8.241017 11 O s 258 -7.224774 10 N px 178 -7.120720 7 C py Vector 123 Occ=0.000000D+00 E= 5.451160D-01 MO Center= -6.7D-01, -1.5D-01, -2.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -19.968639 4 C s 41 19.261866 2 N s 149 13.119930 6 C s 257 11.988509 10 N s 68 -9.311687 3 O s 231 -8.307866 9 C px 178 6.959649 7 C py 232 -6.776235 9 C py 341 -6.774627 13 C pz 14 -6.166892 1 O s Vector 124 Occ=0.000000D+00 E= 5.483694D-01 MO Center= -7.4D-01, -9.4D-01, -1.1D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -35.251206 6 C s 95 33.710995 4 C s 231 12.713755 9 C px 123 11.943392 5 C px 257 10.219569 10 N s 365 9.520097 14 O s 96 8.783402 4 C px 341 8.634626 13 C pz 124 7.021446 5 C py 125 6.943294 5 C pz Vector 125 Occ=0.000000D+00 E= 5.536300D-01 MO Center= -7.4D-01, 1.2D+00, 2.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 15.754983 9 C s 149 -11.368662 6 C s 340 -9.807132 13 C py 96 9.473243 4 C px 233 -9.460992 9 C pz 232 -8.551760 9 C py 95 -7.749200 4 C s 124 7.096324 5 C py 257 -6.869216 10 N s 338 -6.720951 13 C s Vector 126 Occ=0.000000D+00 E= 5.709669D-01 MO Center= -6.6D-01, -3.0D-01, -1.1D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 14.270462 14 O s 231 11.481177 9 C px 257 9.140018 10 N s 341 7.801181 13 C pz 95 7.650325 4 C s 230 -6.812605 9 C s 41 -6.755919 2 N s 421 -6.552450 19 H s 42 4.896890 2 N px 149 -4.674919 6 C s Vector 127 Occ=0.000000D+00 E= 5.758196D-01 MO Center= -3.7D-01, -5.5D-01, 1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 24.107332 2 N s 257 -23.436869 10 N s 14 -13.959467 1 O s 97 13.640309 4 C py 149 12.624718 6 C s 230 -9.976972 9 C s 311 9.701328 12 O s 284 7.458719 11 O s 43 -7.199723 2 N py 232 7.072982 9 C py Vector 128 Occ=0.000000D+00 E= 5.973957D-01 MO Center= 1.2D-01, -2.2D-01, 2.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 22.914613 6 C s 41 16.250315 2 N s 95 -14.963442 4 C s 68 -10.704957 3 O s 123 -9.075072 5 C px 230 -7.122343 9 C s 97 6.766771 4 C py 257 -6.384993 10 N s 124 -6.342114 5 C py 151 -5.954183 6 C py Vector 129 Occ=0.000000D+00 E= 6.150614D-01 MO Center= -1.0D-01, 8.4D-01, 9.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 16.823620 6 C s 311 16.555043 12 O s 257 -11.999998 10 N s 260 -11.662808 10 N pz 95 -9.233067 4 C s 284 -9.131874 11 O s 258 -6.319946 10 N px 233 5.697985 9 C pz 124 -5.579761 5 C py 176 4.673122 7 C s Vector 130 Occ=0.000000D+00 E= 6.275017D-01 MO Center= 1.3D+00, -7.2D-01, 2.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 9.960368 6 C s 95 -8.873026 4 C s 14 -5.541074 1 O s 42 4.546607 2 N px 68 4.076474 3 O s 123 -3.821914 5 C px 284 -3.715842 11 O s 145 -3.570106 6 C s 43 -3.498769 2 N py 122 -3.267837 5 C s Vector 131 Occ=0.000000D+00 E= 6.491794D-01 MO Center= 2.3D-01, -1.1D+00, -8.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 15.795115 3 O s 42 12.645626 2 N px 14 -11.844479 1 O s 149 -10.445371 6 C s 230 8.702478 9 C s 340 -8.375126 13 C py 43 -7.899537 2 N py 123 7.198076 5 C px 257 6.783400 10 N s 341 -5.503452 13 C pz Vector 132 Occ=0.000000D+00 E= 6.524418D-01 MO Center= 3.0D-01, 6.5D-01, 3.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.331077 4 C s 284 14.082305 11 O s 149 -13.224173 6 C s 311 -10.521578 12 O s 260 9.817009 10 N pz 150 8.199022 6 C px 124 6.841013 5 C py 68 5.753178 3 O s 178 -5.593816 7 C py 231 5.554863 9 C px Vector 133 Occ=0.000000D+00 E= 6.657045D-01 MO Center= 7.5D-03, 1.1D-01, 1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.414759 4 C s 284 -12.232870 11 O s 149 -10.501497 6 C s 311 8.601466 12 O s 260 -7.516354 10 N pz 124 7.459664 5 C py 340 7.298084 13 C py 14 6.154427 1 O s 41 -5.877437 2 N s 150 5.308595 6 C px Vector 134 Occ=0.000000D+00 E= 6.670513D-01 MO Center= 1.2D+00, -8.6D-02, 2.3D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 24.941704 6 C s 230 -17.398219 9 C s 123 -10.198401 5 C px 122 -9.233222 5 C s 151 -8.698816 6 C py 96 -8.446772 4 C px 97 7.096616 4 C py 231 6.924341 9 C px 338 6.931041 13 C s 124 -6.270761 5 C py Vector 135 Occ=0.000000D+00 E= 6.713576D-01 MO Center= 6.6D-01, -9.6D-01, -1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 19.279414 6 C s 68 13.314822 3 O s 230 -12.257086 9 C s 96 -11.234606 4 C px 14 -10.068919 1 O s 42 10.012657 2 N px 150 -7.816784 6 C px 122 -7.626804 5 C s 338 6.965069 13 C s 151 -6.282484 6 C py Vector 136 Occ=0.000000D+00 E= 6.934907D-01 MO Center= 8.0D-01, -8.9D-01, -7.9D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 18.104573 6 C s 14 13.215407 1 O s 95 -9.431850 4 C s 123 -9.139141 5 C px 68 -9.090961 3 O s 42 -8.156443 2 N px 43 7.782441 2 N py 230 -7.154798 9 C s 257 -7.120614 10 N s 41 -5.799537 2 N s Vector 137 Occ=0.000000D+00 E= 6.949635D-01 MO Center= 4.2D-01, 1.9D-01, -6.6D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 21.630201 4 C s 149 -19.416025 6 C s 41 7.555639 2 N s 96 6.869360 4 C px 150 6.611911 6 C px 231 5.827800 9 C px 421 -5.520985 19 H s 123 5.243144 5 C px 151 4.807390 6 C py 97 4.745282 4 C py Vector 138 Occ=0.000000D+00 E= 7.066144D-01 MO Center= 1.5D+00, -3.4D-04, 1.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 37.274708 6 C s 230 -30.212641 9 C s 123 -15.586789 5 C px 340 15.037955 13 C py 124 -13.276412 5 C py 151 -12.717643 6 C py 96 -11.783411 4 C px 97 11.835065 4 C py 122 -11.765282 5 C s 338 10.698061 13 C s Vector 139 Occ=0.000000D+00 E= 7.140551D-01 MO Center= 1.3D+00, -4.1D-01, 3.8D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 25.861298 6 C s 95 -18.811760 4 C s 123 -10.203102 5 C px 151 -7.350199 6 C py 230 -6.795369 9 C s 124 -6.688056 5 C py 96 -6.443090 4 C px 122 -5.879999 5 C s 176 5.194315 7 C s 232 -4.984547 9 C py Vector 140 Occ=0.000000D+00 E= 7.263234D-01 MO Center= 2.5D-01, -3.7D-01, 9.6D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 11.222472 2 N s 14 -6.965326 1 O s 97 6.591671 4 C py 124 -5.273765 5 C py 284 -4.226105 11 O s 230 -4.016106 9 C s 260 -3.671938 10 N pz 311 3.476118 12 O s 233 3.228444 9 C pz 232 3.065432 9 C py Vector 141 Occ=0.000000D+00 E= 7.477935D-01 MO Center= 1.6D-01, 1.4D-01, -9.8D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 18.283498 4 C s 340 10.102980 13 C py 230 -8.526039 9 C s 149 -7.072884 6 C s 338 4.937493 13 C s 257 -4.564711 10 N s 232 4.423913 9 C py 336 4.337726 13 C py 172 4.100176 7 C s 177 3.840933 7 C px Vector 142 Occ=0.000000D+00 E= 7.575806D-01 MO Center= 4.9D-01, -4.3D-01, -2.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 12.665950 9 C s 95 -9.794314 4 C s 97 -9.294622 4 C py 338 -7.810412 13 C s 124 7.002615 5 C py 96 6.324899 4 C px 43 5.711123 2 N py 340 -5.587901 13 C py 14 5.279288 1 O s 42 -4.649884 2 N px Vector 143 Occ=0.000000D+00 E= 7.603773D-01 MO Center= -5.2D-02, 6.5D-01, 1.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 19.003968 4 C s 340 11.991961 13 C py 230 -9.798370 9 C s 149 -7.868804 6 C s 311 -6.730001 12 O s 231 6.077009 9 C px 257 5.890789 10 N s 338 4.184672 13 C s 177 4.070854 7 C px 96 -3.544055 4 C px Vector 144 Occ=0.000000D+00 E= 7.716181D-01 MO Center= 3.4D-01, 3.9D-01, 3.6D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 11.673232 4 C s 230 -8.985396 9 C s 340 7.495062 13 C py 232 4.602337 9 C py 231 4.496383 9 C px 233 4.105764 9 C pz 338 4.023364 13 C s 97 2.821035 4 C py 421 -2.787242 19 H s 259 -2.669127 10 N py Vector 145 Occ=0.000000D+00 E= 7.785495D-01 MO Center= 5.3D-01, 3.7D-02, 3.7D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 -18.143098 9 C s 149 16.711334 6 C s 96 -10.931858 4 C px 257 -9.170966 10 N s 150 -8.957962 6 C px 340 8.993142 13 C py 338 8.897042 13 C s 232 8.042120 9 C py 124 -7.035463 5 C py 122 -6.700928 5 C s Vector 146 Occ=0.000000D+00 E= 7.829510D-01 MO Center= -5.3D-01, 4.5D-02, -3.3D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.274173 4 C s 97 6.722131 4 C py 341 6.387804 13 C pz 230 -5.937417 9 C s 257 5.803196 10 N s 231 5.542712 9 C px 411 -5.342440 18 H s 338 5.272732 13 C s 339 -5.294129 13 C px 227 -5.103340 9 C px Vector 147 Occ=0.000000D+00 E= 7.990335D-01 MO Center= 1.1D-01, -8.0D-01, -2.4D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.240778 4 C s 230 -9.484341 9 C s 340 7.202189 13 C py 232 6.997057 9 C py 149 -5.639700 6 C s 178 -5.118403 7 C py 231 4.881201 9 C px 41 -4.150371 2 N s 284 4.063148 11 O s 233 3.343647 9 C pz Vector 148 Occ=0.000000D+00 E= 8.047449D-01 MO Center= 5.7D-01, -4.2D-01, -2.0D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 13.800875 9 C s 97 -10.648585 4 C py 149 -9.747507 6 C s 124 8.770715 5 C py 41 -6.903804 2 N s 338 -5.456606 13 C s 122 4.666322 5 C s 257 -4.583259 10 N s 232 -4.158213 9 C py 14 3.890885 1 O s Vector 149 Occ=0.000000D+00 E= 8.116153D-01 MO Center= 4.5D-01, -3.6D-01, 3.4D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 13.159839 9 C s 340 -9.451446 13 C py 149 -7.939372 6 C s 95 -6.920657 4 C s 231 -6.599800 9 C px 338 -6.372718 13 C s 97 -6.184233 4 C py 123 5.790674 5 C px 257 -5.321720 10 N s 151 4.533234 6 C py Vector 150 Occ=0.000000D+00 E= 8.250501D-01 MO Center= 9.5D-01, -8.4D-01, 1.4D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 14.080247 9 C s 124 10.875026 5 C py 95 -10.060318 4 C s 97 -8.508854 4 C py 232 -7.768623 9 C py 340 -7.171958 13 C py 96 6.615440 4 C px 150 6.044472 6 C px 233 -6.066338 9 C pz 178 6.002335 7 C py Vector 151 Occ=0.000000D+00 E= 8.339610D-01 MO Center= 5.4D-01, 3.1D-01, 1.2D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 9.299009 6 C px 95 8.643284 4 C s 257 -6.995811 10 N s 174 -5.522781 7 C py 231 5.464312 9 C px 146 5.011275 6 C px 335 5.020188 13 C px 228 4.976980 9 C py 145 -4.761007 6 C s 392 -4.732806 16 H s Vector 152 Occ=0.000000D+00 E= 8.378176D-01 MO Center= 5.7D-01, 4.2D-01, 1.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.084015 4 C s 232 7.675386 9 C py 230 -7.018586 9 C s 260 4.375716 10 N pz 178 -4.289318 7 C py 97 4.141639 4 C py 228 4.098689 9 C py 149 -3.851129 6 C s 231 3.836608 9 C px 150 -3.437369 6 C px Vector 153 Occ=0.000000D+00 E= 8.515347D-01 MO Center= 5.4D-01, 1.2D-01, -7.7D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 20.498062 6 C s 95 -16.470639 4 C s 124 -9.716253 5 C py 123 -5.775779 5 C px 118 -5.048976 5 C s 176 4.946226 7 C s 92 4.917909 4 C px 260 -4.565955 10 N pz 284 -4.135275 11 O s 120 -3.995441 5 C py Vector 154 Occ=0.000000D+00 E= 8.634475D-01 MO Center= 1.2D+00, -9.2D-02, 2.7D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 21.864474 4 C s 231 10.547832 9 C px 230 -10.444342 9 C s 340 8.613413 13 C py 97 7.567866 4 C py 149 -7.271941 6 C s 145 6.747041 6 C s 118 6.513583 5 C s 233 6.108446 9 C pz 338 5.705436 13 C s Vector 155 Occ=0.000000D+00 E= 8.881505D-01 MO Center= 7.3D-01, 4.0D-01, 3.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.601524 4 C s 257 6.306618 10 N s 149 -6.216500 6 C s 119 -4.441054 5 C px 226 -4.115492 9 C s 92 -3.925807 4 C px 147 -3.757610 6 C py 365 -3.376901 14 O s 259 -3.318111 10 N py 150 3.265513 6 C px Vector 156 Occ=0.000000D+00 E= 9.034741D-01 MO Center= 1.6D+00, -4.4D-01, 3.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 22.772621 6 C s 230 -14.975390 9 C s 96 -9.951126 4 C px 95 -8.787600 4 C s 122 -7.727256 5 C s 123 -7.154985 5 C px 150 -6.923994 6 C px 147 6.807833 6 C py 151 -6.516165 6 C py 119 6.225157 5 C px Vector 157 Occ=0.000000D+00 E= 9.101172D-01 MO Center= 9.4D-01, -5.5D-01, 1.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 6.854953 6 C s 150 6.828656 6 C px 230 6.850317 9 C s 232 -4.896111 9 C py 177 -4.224726 7 C px 392 -3.532676 16 H s 284 -3.478366 11 O s 257 -3.354352 10 N s 258 -3.358153 10 N px 118 3.265565 5 C s Vector 158 Occ=0.000000D+00 E= 9.251428D-01 MO Center= 1.5D+00, 9.2D-01, 5.2D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 4.336411 9 C s 226 3.856022 9 C s 172 -3.463497 7 C s 149 -3.425065 6 C s 232 -2.822480 9 C py 335 -2.819845 13 C px 118 2.514591 5 C s 231 -2.347125 9 C px 204 -2.263978 8 O px 334 -2.269464 13 C s Vector 159 Occ=0.000000D+00 E= 9.371749D-01 MO Center= 4.7D-01, -3.9D-01, -1.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.305242 4 C s 41 -6.691297 2 N s 93 -4.885991 4 C py 334 4.893733 13 C s 172 4.857573 7 C s 118 -4.746093 5 C s 95 4.711509 4 C s 145 -4.013745 6 C s 37 -3.901419 2 N s 150 -3.276521 6 C px Vector 160 Occ=0.000000D+00 E= 9.534947D-01 MO Center= 4.1D-01, -1.3D-01, -1.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 19.770600 4 C s 230 -16.098421 9 C s 231 11.656545 9 C px 340 9.130829 13 C py 232 8.276891 9 C py 233 7.345653 9 C pz 118 7.105111 5 C s 178 -6.736738 7 C py 93 6.588374 4 C py 92 -5.788135 4 C px Vector 161 Occ=0.000000D+00 E= 9.578328D-01 MO Center= 6.4D-01, -1.1D+00, -1.0D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.415066 4 C s 41 -13.174128 2 N s 91 9.045455 4 C s 149 -7.526083 6 C s 230 -5.213037 9 C s 340 5.150102 13 C py 172 -4.723142 7 C s 231 4.536005 9 C px 93 -3.864449 4 C py 338 3.868407 13 C s Vector 162 Occ=0.000000D+00 E= 9.732354D-01 MO Center= 6.8D-01, 1.7D-01, 3.8D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.658480 5 C s 145 -6.554429 6 C s 172 5.504147 7 C s 92 -4.902411 4 C px 173 4.924065 7 C px 227 4.545914 9 C px 203 -4.142188 8 O s 231 -4.125033 9 C px 41 -3.801745 2 N s 230 3.755243 9 C s Vector 163 Occ=0.000000D+00 E= 9.789680D-01 MO Center= 1.1D+00, 1.7D-01, 5.0D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 6.507766 9 C s 41 5.198399 2 N s 172 -4.924381 7 C s 173 -4.653436 7 C px 149 -4.604124 6 C s 203 4.274780 8 O s 340 -4.183399 13 C py 95 -4.027296 4 C s 91 -3.853507 4 C s 145 3.677076 6 C s Vector 164 Occ=0.000000D+00 E= 9.891239D-01 MO Center= 5.8D-01, -3.0D-01, 1.4D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 12.337816 9 C s 149 -10.045823 6 C s 226 9.781576 9 C s 118 -8.212874 5 C s 340 -7.327541 13 C py 93 7.141407 4 C py 41 6.802907 2 N s 203 -6.242450 8 O s 338 -6.097496 13 C s 96 5.880329 4 C px Vector 165 Occ=0.000000D+00 E= 1.002024D+00 MO Center= 3.6D-01, 2.6D-01, -3.5D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 11.568689 4 C s 232 7.306848 9 C py 230 -7.048516 9 C s 174 -5.982004 7 C py 231 5.970610 9 C px 145 -5.858442 6 C s 233 4.992173 9 C pz 334 4.898749 13 C s 257 -4.812094 10 N s 228 4.518153 9 C py Vector 166 Occ=0.000000D+00 E= 1.013777D+00 MO Center= -3.1D-01, -1.1D+00, -4.5D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 -6.904855 9 C s 95 6.564888 4 C s 340 5.108487 13 C py 231 5.075718 9 C px 226 -4.188529 9 C s 123 -3.380828 5 C px 150 3.320118 6 C px 92 3.069942 4 C px 229 -2.471502 9 C pz 42 -2.365432 2 N px Vector 167 Occ=0.000000D+00 E= 1.024419D+00 MO Center= 1.3D-01, 6.3D-01, 2.4D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.427953 4 C s 149 -11.647207 6 C s 257 9.673344 10 N s 203 -6.201177 8 O s 177 5.914740 7 C px 340 4.536924 13 C py 230 -4.399110 9 C s 174 4.213438 7 C py 123 4.065701 5 C px 173 4.051733 7 C px Vector 168 Occ=0.000000D+00 E= 1.040401D+00 MO Center= -3.8D-02, -2.4D-01, 5.3D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 12.791635 9 C s 149 -9.613262 6 C s 118 -8.510885 5 C s 92 8.114416 4 C px 226 -7.024072 9 C s 174 6.709256 7 C py 96 6.266548 4 C px 336 -6.257357 13 C py 173 -6.147024 7 C px 227 -6.118659 9 C px Vector 169 Occ=0.000000D+00 E= 1.050117D+00 MO Center= 8.9D-02, -2.4D-02, -6.9D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.456615 4 C s 230 -9.781083 9 C s 91 7.348585 4 C s 257 6.234987 10 N s 231 6.192554 9 C px 41 -5.964874 2 N s 232 4.867542 9 C py 97 4.814840 4 C py 149 -3.951716 6 C s 226 -3.777065 9 C s Vector 170 Occ=0.000000D+00 E= 1.056420D+00 MO Center= -4.7D-01, -3.9D-02, 1.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 21.459583 4 C s 230 -10.413098 9 C s 231 8.818614 9 C px 149 -7.720673 6 C s 340 6.989255 13 C py 232 6.236807 9 C py 97 5.519423 4 C py 338 5.063897 13 C s 91 4.268375 4 C s 233 4.193440 9 C pz Vector 171 Occ=0.000000D+00 E= 1.068967D+00 MO Center= -1.9D-01, 9.3D-01, 2.9D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 19.554989 9 C s 95 -13.537103 4 C s 340 -11.658486 13 C py 231 -9.532704 9 C px 172 8.064428 7 C s 232 -7.187777 9 C py 96 6.097886 4 C px 338 -6.125683 13 C s 97 -5.981131 4 C py 122 6.006325 5 C s Vector 172 Occ=0.000000D+00 E= 1.099256D+00 MO Center= -4.5D-02, -8.9D-01, -1.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.747787 4 C s 41 -9.251389 2 N s 149 -6.682255 6 C s 91 -4.465011 4 C s 232 4.408406 9 C py 231 4.141679 9 C px 257 3.806081 10 N s 178 -3.210881 7 C py 334 3.130208 13 C s 93 -2.941356 4 C py Vector 173 Occ=0.000000D+00 E= 1.107517D+00 MO Center= 2.5D-02, 5.5D-01, 3.5D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.867659 5 C s 91 -8.068221 4 C s 145 -7.739931 6 C s 257 -6.618856 10 N s 226 -6.414086 9 C s 172 6.254787 7 C s 311 4.471396 12 O s 120 4.213172 5 C py 334 3.975391 13 C s 335 3.895248 13 C px Vector 174 Occ=0.000000D+00 E= 1.121035D+00 MO Center= 6.5D-01, -1.8D-01, 9.4D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 21.123420 9 C s 95 -17.466594 4 C s 231 -11.581158 9 C px 232 -9.477262 9 C py 340 -9.443273 13 C py 97 -8.249854 4 C py 257 -7.757233 10 N s 233 -7.164642 9 C pz 96 6.703339 4 C px 145 -6.660313 6 C s Vector 175 Occ=0.000000D+00 E= 1.132031D+00 MO Center= 6.4D-01, 3.1D-01, 1.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 10.099121 9 C s 149 -6.638293 6 C s 97 -4.558184 4 C py 96 4.328101 4 C px 124 4.207514 5 C py 232 -4.131283 9 C py 257 -3.897265 10 N s 122 3.797426 5 C s 226 3.710822 9 C s 338 -3.550090 13 C s Vector 176 Occ=0.000000D+00 E= 1.140860D+00 MO Center= 4.4D-01, -3.6D-01, 8.5D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 15.550641 6 C s 118 -12.993475 5 C s 91 12.913379 4 C s 334 -12.252873 13 C s 172 -11.906498 7 C s 226 10.363226 9 C s 230 10.252287 9 C s 174 8.782059 7 C py 146 -8.345486 6 C px 95 -7.826660 4 C s Vector 177 Occ=0.000000D+00 E= 1.156405D+00 MO Center= 3.4D-01, 1.8D-01, -4.4D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.542817 7 C s 227 -7.356170 9 C px 230 -7.353474 9 C s 173 -5.999072 7 C px 226 -5.811592 9 C s 336 -5.068301 13 C py 92 4.013965 4 C px 229 -4.000217 9 C pz 232 3.943418 9 C py 118 -3.856614 5 C s Vector 178 Occ=0.000000D+00 E= 1.178674D+00 MO Center= 4.5D-01, 4.7D-01, 3.1D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 11.112206 9 C s 145 -9.871367 6 C s 149 -6.662202 6 C s 227 6.478531 9 C px 118 5.848178 5 C s 173 5.817666 7 C px 257 -5.710673 10 N s 231 -5.142191 9 C px 174 -5.049683 7 C py 226 4.954027 9 C s Vector 179 Occ=0.000000D+00 E= 1.190169D+00 MO Center= -6.0D-03, -1.1D+00, -5.1D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 12.054987 6 C s 95 -8.069495 4 C s 334 -6.649252 13 C s 230 -6.139104 9 C s 123 -5.433657 5 C px 92 -4.363796 4 C px 122 -4.179805 5 C s 151 -3.920212 6 C py 14 -3.757167 1 O s 39 -3.384565 2 N py Vector 180 Occ=0.000000D+00 E= 1.201855D+00 MO Center= 5.4D-03, 5.5D-01, 1.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 13.045207 5 C s 91 -11.316474 4 C s 172 11.028547 7 C s 226 -10.206777 9 C s 145 -8.881433 6 C s 95 8.043652 4 C s 146 6.110739 6 C px 173 -5.049169 7 C px 257 -5.062443 10 N s 149 -4.761836 6 C s Vector 181 Occ=0.000000D+00 E= 1.207847D+00 MO Center= 2.1D-01, -2.9D-01, -4.2D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.002549 6 C s 172 6.733566 7 C s 95 -6.079482 4 C s 226 -3.409364 9 C s 178 3.172492 7 C py 231 -3.186194 9 C px 37 3.005469 2 N s 91 -2.945386 4 C s 203 -2.691962 8 O s 150 -2.380958 6 C px Vector 182 Occ=0.000000D+00 E= 1.215713D+00 MO Center= 2.6D-02, 7.0D-01, 6.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.230678 10 N s 95 5.290458 4 C s 230 -5.071251 9 C s 118 4.880248 5 C s 41 -4.312456 2 N s 145 -4.311223 6 C s 227 4.251858 9 C px 253 -4.074996 10 N s 173 3.912669 7 C px 91 -3.812184 4 C s Vector 183 Occ=0.000000D+00 E= 1.230802D+00 MO Center= 3.1D-01, 1.6D-01, 7.4D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 9.911979 9 C s 172 -8.635905 7 C s 149 -7.295353 6 C s 253 -5.315181 10 N s 173 5.215739 7 C px 118 4.817607 5 C s 227 4.650170 9 C px 91 -4.384207 4 C s 145 -4.394069 6 C s 95 3.624671 4 C s Vector 184 Occ=0.000000D+00 E= 1.239857D+00 MO Center= 1.9D-01, -1.3D+00, -3.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 21.933492 4 C s 149 -18.197280 6 C s 172 -11.296023 7 C s 123 7.597532 5 C px 231 6.656293 9 C px 178 -5.509795 7 C py 340 5.317512 13 C py 41 -4.983591 2 N s 37 -4.829094 2 N s 145 4.391195 6 C s Vector 185 Occ=0.000000D+00 E= 1.245815D+00 MO Center= -4.9D-01, 8.3D-01, 1.8D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.483598 6 C s 118 -6.898915 5 C s 230 -6.456108 9 C s 340 5.186998 13 C py 334 4.155513 13 C s 149 4.114854 6 C s 146 -3.949934 6 C px 14 -3.593312 1 O s 172 -3.464391 7 C s 338 3.425759 13 C s Vector 186 Occ=0.000000D+00 E= 1.250219D+00 MO Center= 3.5D-01, -7.2D-01, 1.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.027542 4 C s 149 -6.862982 6 C s 172 -5.086884 7 C s 334 -3.716114 13 C s 123 3.174167 5 C px 233 2.975687 9 C pz 226 2.935606 9 C s 145 2.285954 6 C s 178 -2.231400 7 C py 284 -2.063419 11 O s Vector 187 Occ=0.000000D+00 E= 1.253768D+00 MO Center= -1.5D-01, -2.7D-01, 6.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.234093 4 C s 149 -5.927090 6 C s 118 -5.386322 5 C s 68 4.689855 3 O s 340 4.640091 13 C py 37 -4.050802 2 N s 172 3.890340 7 C s 41 -3.705086 2 N s 311 -3.530845 12 O s 257 3.209087 10 N s Vector 188 Occ=0.000000D+00 E= 1.265384D+00 MO Center= -3.3D-01, 3.2D-01, -2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.772748 6 C s 230 -10.149699 9 C s 340 8.025154 13 C py 96 -7.501473 4 C px 124 -6.982127 5 C py 338 6.048423 13 C s 91 4.202291 4 C s 178 -4.179639 7 C py 232 4.136196 9 C py 122 -3.801048 5 C s Vector 189 Occ=0.000000D+00 E= 1.265614D+00 MO Center= -1.4D-01, -3.4D-02, 2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 12.350990 6 C s 95 -10.168359 4 C s 118 -9.979880 5 C s 230 9.413946 9 C s 172 -8.945426 7 C s 340 -6.216627 13 C py 231 -5.216433 9 C px 146 -4.920105 6 C px 174 4.322609 7 C py 120 -3.835759 5 C py Vector 190 Occ=0.000000D+00 E= 1.272861D+00 MO Center= -1.8D-01, 7.3D-01, 5.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.613631 6 C s 334 -6.276479 13 C s 68 4.816953 3 O s 95 4.648927 4 C s 91 4.133638 4 C s 93 3.917026 4 C py 172 -3.935563 7 C s 257 -3.428233 10 N s 38 3.313948 2 N px 120 -3.232445 5 C py Vector 191 Occ=0.000000D+00 E= 1.281648D+00 MO Center= 2.9D-02, 3.4D-01, 1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.674408 5 C s 95 5.565770 4 C s 41 -5.274966 2 N s 230 -5.052311 9 C s 231 4.958911 9 C px 91 -4.738257 4 C s 365 4.064125 14 O s 145 -3.317603 6 C s 341 3.271513 13 C pz 14 3.160934 1 O s Vector 192 Occ=0.000000D+00 E= 1.286640D+00 MO Center= -7.1D-01, -1.4D-01, -2.7D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.774572 7 C s 145 -5.019063 6 C s 118 4.557643 5 C s 91 -4.073451 4 C s 257 3.685832 10 N s 230 -3.527980 9 C s 226 -3.364004 9 C s 96 -3.061762 4 C px 149 3.056297 6 C s 41 -2.875957 2 N s Vector 193 Occ=0.000000D+00 E= 1.300140D+00 MO Center= 2.5D-01, -4.2D-01, -7.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 13.292763 6 C s 174 6.389235 7 C py 284 -5.591294 11 O s 149 -5.324884 6 C s 365 -4.991022 14 O s 118 -4.856837 5 C s 120 -4.724864 5 C py 172 -4.670128 7 C s 226 -4.363733 9 C s 311 4.174770 12 O s Vector 194 Occ=0.000000D+00 E= 1.313262D+00 MO Center= 3.7D-02, -7.2D-02, 4.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 11.016122 9 C s 95 -7.927178 4 C s 340 -7.705814 13 C py 231 -7.358959 9 C px 41 6.979774 2 N s 226 6.636367 9 C s 334 6.159788 13 C s 173 5.357898 7 C px 178 4.945095 7 C py 122 4.877178 5 C s Vector 195 Occ=0.000000D+00 E= 1.321052D+00 MO Center= -4.7D-01, 8.7D-01, 3.3D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 7.474897 9 C s 231 -6.175879 9 C px 257 -5.972280 10 N s 95 -5.449585 4 C s 340 -4.994858 13 C py 284 3.713365 11 O s 258 3.300399 10 N px 92 -3.272462 4 C px 96 3.170165 4 C px 336 3.139019 13 C py Vector 196 Occ=0.000000D+00 E= 1.322205D+00 MO Center= -1.3D-01, -1.3D+00, -4.9D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 29.977037 6 C s 95 -26.714541 4 C s 123 -9.870103 5 C px 124 -8.558002 5 C py 231 -6.224244 9 C px 96 -5.872429 4 C px 151 -5.702034 6 C py 150 -4.887619 6 C px 122 -4.669666 5 C s 91 4.635659 4 C s Vector 197 Occ=0.000000D+00 E= 1.335429D+00 MO Center= -3.4D-01, -8.9D-01, -2.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -9.966498 6 C s 14 9.383367 1 O s 43 6.934208 2 N py 68 -6.143659 3 O s 230 5.844301 9 C s 97 -5.691797 4 C py 91 5.468724 4 C s 334 -5.423167 13 C s 42 -5.321121 2 N px 284 4.614634 11 O s Vector 198 Occ=0.000000D+00 E= 1.342554D+00 MO Center= -5.7D-01, 1.9D-01, -3.4D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 4.303253 11 O s 365 3.999857 14 O s 95 3.935173 4 C s 172 3.782127 7 C s 260 3.575986 10 N pz 145 -3.459893 6 C s 341 3.290744 13 C pz 311 -3.172660 12 O s 68 2.975567 3 O s 337 2.975757 13 C pz Vector 199 Occ=0.000000D+00 E= 1.345264D+00 MO Center= 4.3D-02, 7.9D-01, 2.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -8.042159 9 C s 172 7.380054 7 C s 334 6.797248 13 C s 227 -5.371289 9 C px 68 -4.978873 3 O s 173 -4.988777 7 C px 149 -4.572269 6 C s 311 -4.379968 12 O s 230 4.205154 9 C s 42 -3.898422 2 N px Vector 200 Occ=0.000000D+00 E= 1.351222D+00 MO Center= 7.0D-01, 1.6D-01, 1.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -9.469570 5 C s 95 8.634289 4 C s 149 -7.811363 6 C s 257 -6.497985 10 N s 147 -5.381854 6 C py 91 4.841423 4 C s 120 -4.460156 5 C py 311 3.283093 12 O s 41 3.215425 2 N s 340 2.964962 13 C py Vector 201 Occ=0.000000D+00 E= 1.366229D+00 MO Center= -1.9D-01, 1.1D+00, 4.0D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.977144 7 C s 118 8.171504 5 C s 149 7.884968 6 C s 311 7.872666 12 O s 145 -7.682809 6 C s 230 -7.166900 9 C s 260 -6.790380 10 N pz 233 6.615989 9 C pz 284 -5.026269 11 O s 97 4.546075 4 C py Vector 202 Occ=0.000000D+00 E= 1.379028D+00 MO Center= -3.1D-01, -4.5D-01, -2.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.963865 5 C s 95 -7.769049 4 C s 14 -7.233078 1 O s 38 5.223437 2 N px 145 -5.223851 6 C s 41 4.782150 2 N s 92 -4.566452 4 C px 230 4.468982 9 C s 68 4.222912 3 O s 93 4.243290 4 C py Vector 203 Occ=0.000000D+00 E= 1.379956D+00 MO Center= 2.3D-01, 1.2D-01, -2.5D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.828073 4 C s 230 -11.966331 9 C s 340 9.497933 13 C py 284 6.833361 11 O s 232 6.301121 9 C py 231 5.215024 9 C px 311 -5.231006 12 O s 334 4.929981 13 C s 338 4.572087 13 C s 233 4.188146 9 C pz Vector 204 Occ=0.000000D+00 E= 1.394661D+00 MO Center= 9.5D-02, 3.9D-01, 1.3D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.587738 4 C s 91 6.175885 4 C s 145 -5.627808 6 C s 172 5.396264 7 C s 149 -5.104267 6 C s 334 -5.083252 13 C s 340 5.056557 13 C py 41 4.327583 2 N s 230 -4.296066 9 C s 227 -4.121248 9 C px Vector 205 Occ=0.000000D+00 E= 1.409078D+00 MO Center= -7.0D-01, -2.1D-01, -3.1D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.427461 6 C s 340 10.731067 13 C py 334 10.275649 13 C s 230 -10.104686 9 C s 257 -8.911262 10 N s 68 -7.451596 3 O s 42 -5.882541 2 N px 123 -5.525271 5 C px 93 -4.799262 4 C py 172 -4.742013 7 C s Vector 206 Occ=0.000000D+00 E= 1.418845D+00 MO Center= 7.8D-02, -3.2D-01, -1.5D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.061747 4 C s 149 -11.033640 6 C s 145 10.684053 6 C s 118 -8.541133 5 C s 284 7.867296 11 O s 37 7.267707 2 N s 334 -7.001524 13 C s 311 -6.652927 12 O s 230 -6.199476 9 C s 260 6.134480 10 N pz Vector 207 Occ=0.000000D+00 E= 1.427256D+00 MO Center= 5.4D-01, -2.5D-01, 5.9D-03, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 6.358870 4 C px 119 5.522811 5 C px 145 -5.474491 6 C s 118 -5.341215 5 C s 226 4.629410 9 C s 334 4.411855 13 C s 91 3.915018 4 C s 172 -3.242124 7 C s 93 -3.128351 4 C py 173 3.069090 7 C px Vector 208 Occ=0.000000D+00 E= 1.441980D+00 MO Center= 2.2D-01, -6.0D-01, -1.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.468939 7 C s 68 6.133391 3 O s 334 5.545252 13 C s 149 5.436298 6 C s 91 -4.270579 4 C s 42 4.176592 2 N px 145 -4.133562 6 C s 14 -3.883601 1 O s 174 -3.645490 7 C py 257 -3.645504 10 N s Vector 209 Occ=0.000000D+00 E= 1.458669D+00 MO Center= 4.2D-01, -1.3D+00, -2.2D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 12.905357 4 C s 172 -12.164755 7 C s 147 11.221213 6 C py 119 11.085350 5 C px 92 7.240954 4 C px 95 -6.735973 4 C s 174 6.664142 7 C py 145 4.840685 6 C s 340 -4.697695 13 C py 173 -4.547086 7 C px Vector 210 Occ=0.000000D+00 E= 1.464741D+00 MO Center= 2.7D-01, -5.4D-02, -4.2D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 8.325077 5 C s 92 -5.782920 4 C px 119 -4.204364 5 C px 95 3.814078 4 C s 93 3.514456 4 C py 336 3.522898 13 C py 91 -3.404240 4 C s 145 -2.548731 6 C s 228 2.451968 9 C py 98 2.325001 4 C pz Vector 211 Occ=0.000000D+00 E= 1.477375D+00 MO Center= 6.1D-02, -1.7D-01, -1.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 14.130864 13 C s 226 -12.225575 9 C s 228 7.549606 9 C py 145 -7.221845 6 C s 335 6.060123 13 C px 172 5.809315 7 C s 118 5.110195 5 C s 91 -4.970530 4 C s 174 -4.351866 7 C py 311 -4.256692 12 O s Vector 212 Occ=0.000000D+00 E= 1.494988D+00 MO Center= 3.2D-01, -3.3D-01, -2.8D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 11.806452 4 C s 149 11.531761 6 C s 118 -8.805214 5 C s 95 -6.597413 4 C s 124 -6.287641 5 C py 334 -5.608291 13 C s 119 5.031159 5 C px 230 -4.873498 9 C s 97 4.695400 4 C py 92 4.431651 4 C px Vector 213 Occ=0.000000D+00 E= 1.503149D+00 MO Center= 2.7D-01, -3.8D-01, 4.0D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 10.724758 9 C s 149 -7.644360 6 C s 173 7.410034 7 C px 226 7.345827 9 C s 147 -7.091000 6 C py 340 -7.029803 13 C py 119 -5.814714 5 C px 91 -5.087045 4 C s 123 4.636957 5 C px 174 -4.507643 7 C py Vector 214 Occ=0.000000D+00 E= 1.512165D+00 MO Center= 3.2D-01, 3.9D-01, 2.0D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 173 -7.080976 7 C px 226 -6.663765 9 C s 145 6.502328 6 C s 227 -6.175314 9 C px 147 4.905920 6 C py 174 3.967580 7 C py 257 -3.545000 10 N s 284 3.324730 11 O s 334 -3.232851 13 C s 95 2.267721 4 C s Vector 215 Occ=0.000000D+00 E= 1.523919D+00 MO Center= 3.0D-01, -1.6D-01, -1.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 6.335165 4 C px 119 5.129270 5 C px 93 -4.677920 4 C py 95 -4.556724 4 C s 334 4.491701 13 C s 336 -4.472317 13 C py 118 -4.109495 5 C s 68 -3.631973 3 O s 147 2.797926 6 C py 229 -2.774982 9 C pz Vector 216 Occ=0.000000D+00 E= 1.527732D+00 MO Center= -4.5D-02, -1.4D-02, -6.6D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 9.033145 7 C s 149 8.179051 6 C s 284 -6.928606 11 O s 226 -4.651393 9 C s 95 -4.611112 4 C s 311 4.351092 12 O s 230 -4.090966 9 C s 334 -3.880473 13 C s 123 -3.675314 5 C px 260 -3.625388 10 N pz Vector 217 Occ=0.000000D+00 E= 1.557403D+00 MO Center= -2.7D-01, 5.2D-01, -1.7D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.347188 4 C s 172 -11.928027 7 C s 118 -9.572398 5 C s 230 -9.594902 9 C s 227 8.970355 9 C px 226 8.124463 9 C s 231 7.655771 9 C px 173 7.396952 7 C px 334 7.354175 13 C s 340 5.908121 13 C py Vector 218 Occ=0.000000D+00 E= 1.560352D+00 MO Center= 1.1D+00, -6.8D-01, 1.5D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.364959 4 C s 145 9.419856 6 C s 91 8.919685 4 C s 172 -8.183789 7 C s 226 7.624173 9 C s 334 -7.255616 13 C s 149 -6.732052 6 C s 118 -5.619278 5 C s 120 -5.502880 5 C py 124 -4.965690 5 C py Vector 219 Occ=0.000000D+00 E= 1.570020D+00 MO Center= -2.2D-02, 7.6D-01, 1.9D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 16.992579 9 C s 173 8.551673 7 C px 334 -6.966634 13 C s 147 -6.780125 6 C py 257 -4.336355 10 N s 119 -3.881915 5 C px 93 3.722766 4 C py 149 3.674921 6 C s 174 -3.376842 7 C py 120 -3.245004 5 C py Vector 220 Occ=0.000000D+00 E= 1.594256D+00 MO Center= 5.1D-01, 1.5D-01, 1.6D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 12.989477 13 C s 226 -11.166960 9 C s 149 -6.601476 6 C s 93 -4.967255 4 C py 95 4.721573 4 C s 91 -4.381063 4 C s 172 4.253815 7 C s 228 4.098618 9 C py 203 3.863938 8 O s 145 -3.713157 6 C s Vector 221 Occ=0.000000D+00 E= 1.604529D+00 MO Center= 6.2D-01, -2.0D-02, -7.4D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.171665 5 C s 95 6.666294 4 C s 91 -6.528081 4 C s 150 5.618624 6 C px 172 5.507926 7 C s 149 -4.826034 6 C s 119 -4.392433 5 C px 92 -4.272236 4 C px 334 -4.165966 13 C s 335 -4.175361 13 C px Vector 222 Occ=0.000000D+00 E= 1.628065D+00 MO Center= -1.3D-01, 7.1D-01, -1.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 14.207783 4 C s 334 -11.682494 13 C s 145 10.640280 6 C s 172 -10.032053 7 C s 118 -8.760928 5 C s 230 8.744773 9 C s 226 8.697119 9 C s 95 -7.469632 4 C s 340 -5.716588 13 C py 93 4.757203 4 C py Vector 223 Occ=0.000000D+00 E= 1.637029D+00 MO Center= 5.0D-01, -4.4D-01, -4.4D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 14.075993 6 C s 230 -13.464287 9 C s 96 -8.604570 4 C px 150 -7.311215 6 C px 338 7.335245 13 C s 340 6.895975 13 C py 124 -6.530209 5 C py 226 -6.112001 9 C s 97 5.860844 4 C py 122 -5.375373 5 C s Vector 224 Occ=0.000000D+00 E= 1.652648D+00 MO Center= 1.4D+00, 4.9D-01, 6.1D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.337709 6 C s 230 -7.265401 9 C s 123 -4.861979 5 C px 172 4.862894 7 C s 231 4.285694 9 C px 151 -4.047807 6 C py 122 -3.800197 5 C s 124 -3.729906 5 C py 199 -3.606143 8 O s 338 3.574458 13 C s Vector 225 Occ=0.000000D+00 E= 1.679419D+00 MO Center= -4.5D-01, -5.9D-02, -1.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.464194 4 C s 149 -6.011579 6 C s 334 -5.860233 13 C s 257 4.840655 10 N s 118 -3.838435 5 C s 91 3.574431 4 C s 365 2.928813 14 O s 93 2.830891 4 C py 231 2.671686 9 C px 228 -2.251701 9 C py Vector 226 Occ=0.000000D+00 E= 1.690701D+00 MO Center= 6.3D-02, -3.6D-01, 4.8D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.076995 13 C s 226 -7.581953 9 C s 173 -5.175193 7 C px 228 4.499347 9 C py 95 -4.429286 4 C s 91 -4.069364 4 C s 147 3.898659 6 C py 257 -3.545332 10 N s 337 3.488682 13 C pz 149 3.009340 6 C s Vector 227 Occ=0.000000D+00 E= 1.699239D+00 MO Center= -1.4D-01, 1.5D-01, -2.7D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.340589 10 N s 149 -5.640439 6 C s 284 -5.528567 11 O s 227 4.329440 9 C px 95 4.107294 4 C s 173 3.860663 7 C px 361 -3.832434 14 O s 172 -3.434447 7 C s 341 3.431056 13 C pz 226 3.266551 9 C s Vector 228 Occ=0.000000D+00 E= 1.728424D+00 MO Center= -2.7D-02, 9.8D-02, 2.8D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 5.517136 9 C s 340 -4.688562 13 C py 172 4.555587 7 C s 231 -4.261978 9 C px 95 -3.694987 4 C s 145 -2.922045 6 C s 14 -2.469874 1 O s 233 -2.388762 9 C pz 365 -2.177038 14 O s 199 -2.161013 8 O s Vector 229 Occ=0.000000D+00 E= 1.732020D+00 MO Center= -4.9D-01, -6.0D-01, -1.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.376169 6 C s 95 -8.981274 4 C s 123 -4.463648 5 C px 411 -3.853486 18 H s 68 -3.597782 3 O s 335 -3.448368 13 C px 233 -3.041806 9 C pz 227 -2.981515 9 C px 145 2.604835 6 C s 151 -2.581342 6 C py Vector 230 Occ=0.000000D+00 E= 1.748744D+00 MO Center= 5.6D-01, -1.2D-01, 2.8D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 -8.214886 9 C s 226 7.799470 9 C s 124 -6.334689 5 C py 97 5.499069 4 C py 95 5.315941 4 C s 172 -4.654175 7 C s 232 4.663538 9 C py 120 -4.393001 5 C py 381 -3.658427 15 H s 231 3.535677 9 C px Vector 231 Occ=0.000000D+00 E= 1.783125D+00 MO Center= -5.6D-01, 8.2D-01, 2.7D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 9.383105 10 N s 284 -4.825989 11 O s 118 -4.424587 5 C s 311 -4.214502 12 O s 253 -4.054636 10 N s 41 3.135074 2 N s 93 2.974693 4 C py 37 2.759116 2 N s 226 2.685007 9 C s 307 2.584525 12 O s Vector 232 Occ=0.000000D+00 E= 1.798196D+00 MO Center= -6.2D-01, -6.2D-01, -8.0D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 7.997587 4 C s 257 6.748919 10 N s 95 -6.296003 4 C s 41 5.904151 2 N s 37 -5.816805 2 N s 118 -4.896469 5 C s 93 -4.568482 4 C py 149 4.394567 6 C s 14 -4.087760 1 O s 119 3.817795 5 C px Vector 233 Occ=0.000000D+00 E= 1.806074D+00 MO Center= -2.1D-01, -3.9D-01, -3.8D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.749482 6 C s 41 5.550378 2 N s 253 5.519546 10 N s 226 -4.890715 9 C s 118 4.694971 5 C s 227 4.360307 9 C px 97 4.105211 4 C py 124 -3.965581 5 C py 311 3.684230 12 O s 37 -3.613344 2 N s Vector 234 Occ=0.000000D+00 E= 1.809124D+00 MO Center= 8.1D-02, -5.0D-01, -5.2D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 10.033740 9 C s 95 -7.657739 4 C s 97 -6.544456 4 C py 226 6.087686 9 C s 231 -5.948522 9 C px 124 5.583623 5 C py 37 -5.412609 2 N s 340 -5.436118 13 C py 338 -4.824041 13 C s 92 -4.603841 4 C px Vector 235 Occ=0.000000D+00 E= 1.820209D+00 MO Center= -6.7D-01, -1.5D+00, -6.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 17.015842 2 N s 95 -11.570125 4 C s 91 -7.487156 4 C s 149 7.287832 6 C s 68 -6.090647 3 O s 14 -5.688619 1 O s 226 4.866002 9 C s 257 -4.800388 10 N s 97 4.064561 4 C py 340 -4.047748 13 C py Vector 236 Occ=0.000000D+00 E= 1.845486D+00 MO Center= -3.7D-01, 1.2D-01, 2.9D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 13.055099 4 C s 118 -12.802278 5 C s 257 -7.665603 10 N s 145 7.303479 6 C s 149 7.196886 6 C s 14 -6.196907 1 O s 41 6.025998 2 N s 311 4.162714 12 O s 95 -4.067393 4 C s 119 4.047678 5 C px Vector 237 Occ=0.000000D+00 E= 1.849667D+00 MO Center= 5.4D-01, -6.7D-02, 2.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 13.165524 13 C s 91 -11.695748 4 C s 226 -9.786620 9 C s 118 8.412396 5 C s 335 6.877391 13 C px 228 6.431974 9 C py 172 5.960036 7 C s 95 5.389785 4 C s 93 -5.286943 4 C py 146 5.293300 6 C px Vector 238 Occ=0.000000D+00 E= 1.871802D+00 MO Center= -1.2D-01, -2.3D-01, 5.8D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 11.146794 7 C s 226 -10.452054 9 C s 145 -10.252199 6 C s 118 10.047966 5 C s 230 -10.056245 9 C s 91 -8.034250 4 C s 149 6.465312 6 C s 334 6.004275 13 C s 340 5.428829 13 C py 311 4.927985 12 O s Vector 239 Occ=0.000000D+00 E= 1.873085D+00 MO Center= 5.7D-01, 7.5D-01, 4.6D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -10.103796 6 C s 118 9.316430 5 C s 149 7.487317 6 C s 172 7.259949 7 C s 227 -6.826662 9 C px 257 -6.044179 10 N s 230 -4.440080 9 C s 91 -4.271939 4 C s 173 -4.158257 7 C px 96 -3.894113 4 C px Vector 240 Occ=0.000000D+00 E= 1.913986D+00 MO Center= -1.4D-01, -5.0D-01, -1.7D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 6.412686 3 O s 149 6.270710 6 C s 145 -4.987976 6 C s 14 -4.775237 1 O s 42 4.604252 2 N px 284 4.606250 11 O s 96 -3.908599 4 C px 230 -3.885215 9 C s 150 -3.794374 6 C px 95 -3.355120 4 C s Vector 241 Occ=0.000000D+00 E= 1.925286D+00 MO Center= 2.0D-01, 5.7D-03, 8.8D-03, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.093331 6 C s 230 -7.042929 9 C s 172 5.860400 7 C s 14 5.819023 1 O s 91 -5.600209 4 C s 118 4.780468 5 C s 226 -4.794918 9 C s 68 -4.249941 3 O s 334 4.246529 13 C s 227 -3.611679 9 C px Vector 242 Occ=0.000000D+00 E= 1.933205D+00 MO Center= -3.9D-01, 9.5D-01, 3.9D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.081178 6 C s 311 7.558798 12 O s 284 -6.368783 11 O s 68 5.442475 3 O s 118 5.306934 5 C s 14 -5.107197 1 O s 91 -4.957172 4 C s 260 -4.814289 10 N pz 42 4.229150 2 N px 145 -4.247992 6 C s Vector 243 Occ=0.000000D+00 E= 1.950361D+00 MO Center= -4.7D-01, -1.3D-01, 4.5D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -7.119016 3 O s 14 6.858861 1 O s 42 -5.361812 2 N px 43 3.467296 2 N py 311 3.314922 12 O s 91 3.034206 4 C s 95 -3.036820 4 C s 64 2.853171 3 O s 10 -2.805005 1 O s 118 -2.425130 5 C s Vector 244 Occ=0.000000D+00 E= 1.953641D+00 MO Center= 6.0D-01, 9.0D-01, 5.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 24.139635 6 C s 118 -18.495081 5 C s 172 -14.076054 7 C s 91 10.129999 4 C s 174 10.061927 7 C py 334 -9.392730 13 C s 146 -7.674630 6 C px 226 6.491967 9 C s 120 -6.456742 5 C py 228 -4.909858 9 C py Vector 245 Occ=0.000000D+00 E= 1.976967D+00 MO Center= -4.2D-01, -9.8D-02, 6.0D-03, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 10.562930 5 C s 145 -6.970847 6 C s 230 -6.863246 9 C s 93 -6.076682 4 C py 149 5.125428 6 C s 340 4.170568 13 C py 96 -3.764582 4 C px 336 -3.733182 13 C py 39 -3.687171 2 N py 284 3.681926 11 O s Vector 246 Occ=0.000000D+00 E= 1.987111D+00 MO Center= -1.6D-01, -8.2D-01, -3.6D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 12.380133 13 C s 226 -10.211889 9 C s 145 -8.503821 6 C s 172 7.310281 7 C s 93 -6.091768 4 C py 228 4.830903 9 C py 38 -4.660855 2 N px 174 -4.418633 7 C py 335 4.109574 13 C px 37 -3.675254 2 N s Vector 247 Occ=0.000000D+00 E= 2.012549D+00 MO Center= 6.4D-01, 1.0D-01, 1.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 11.226650 5 C s 230 -9.804260 9 C s 145 -8.914112 6 C s 149 7.800247 6 C s 334 5.151500 13 C s 340 4.991031 13 C py 97 4.671834 4 C py 124 -4.385328 5 C py 91 -4.347934 4 C s 336 4.330983 13 C py Vector 248 Occ=0.000000D+00 E= 2.022450D+00 MO Center= -5.2D-01, 5.2D-01, -4.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.463284 4 C s 334 -7.495325 13 C s 226 7.420134 9 C s 230 -5.231581 9 C s 41 -4.733732 2 N s 92 -4.432471 4 C px 93 4.034711 4 C py 340 3.813673 13 C py 336 3.543296 13 C py 253 -3.480250 10 N s Vector 249 Occ=0.000000D+00 E= 2.058220D+00 MO Center= -1.6D-01, 2.0D-01, 9.9D-03, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 10.674688 5 C s 145 -9.624913 6 C s 92 -7.684104 4 C px 230 -4.769831 9 C s 95 4.249447 4 C s 39 -3.961543 2 N py 37 -3.703319 2 N s 336 3.675216 13 C py 174 -3.342361 7 C py 256 -3.089046 10 N pz Vector 250 Occ=0.000000D+00 E= 2.063974D+00 MO Center= -4.6D-01, -3.0D-01, -4.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.286535 4 C s 334 -6.105374 13 C s 149 5.336172 6 C s 172 4.003003 7 C s 118 -3.618844 5 C s 230 -3.519953 9 C s 145 -3.474244 6 C s 92 2.854655 4 C px 390 2.394439 16 H s 38 -2.380084 2 N px Vector 251 Occ=0.000000D+00 E= 2.088297D+00 MO Center= 7.3D-02, 1.9D-01, 5.2D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 12.558513 7 C s 226 -9.262263 9 C s 145 -9.134563 6 C s 174 -5.156608 7 C py 228 4.076102 9 C py 93 3.984080 4 C py 41 3.440669 2 N s 146 3.400115 6 C px 336 3.146687 13 C py 91 3.109821 4 C s Vector 252 Occ=0.000000D+00 E= 2.103536D+00 MO Center= -4.1D-01, 1.4D+00, 5.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 7.337768 10 N s 334 -6.293662 13 C s 257 -5.958871 10 N s 145 5.072376 6 C s 93 4.876834 4 C py 91 4.348022 4 C s 226 -4.328831 9 C s 149 4.137578 6 C s 336 3.244301 13 C py 335 -2.956567 13 C px Vector 253 Occ=0.000000D+00 E= 2.130429D+00 MO Center= 1.6D-01, -4.8D-01, -1.3D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.248694 7 C s 118 4.338366 5 C s 145 -3.488408 6 C s 92 -3.222363 4 C px 230 2.700332 9 C s 226 -2.636432 9 C s 10 -2.241115 1 O s 227 -2.241122 9 C px 38 2.199981 2 N px 91 -2.126272 4 C s Vector 254 Occ=0.000000D+00 E= 2.137116D+00 MO Center= 3.0D-01, 1.6D-01, 4.5D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 5.589872 2 N s 95 3.843074 4 C s 172 3.785785 7 C s 93 3.663236 4 C py 91 -3.572051 4 C s 119 -2.689359 5 C px 334 -2.653660 13 C s 147 -2.516287 6 C py 232 2.118931 9 C py 120 -2.050729 5 C py Vector 255 Occ=0.000000D+00 E= 2.151501D+00 MO Center= -1.4D-01, -1.2D+00, -5.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 7.966861 2 N s 92 6.302427 4 C px 118 -5.496027 5 C s 39 4.092619 2 N py 68 3.155147 3 O s 253 -3.040522 10 N s 119 2.989595 5 C px 340 -2.740132 13 C py 41 -2.689096 2 N s 42 1.991585 2 N px Vector 256 Occ=0.000000D+00 E= 2.170321D+00 MO Center= 5.5D-01, 4.9D-02, 1.6D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 6.077496 9 C px 172 -5.460226 7 C s 336 4.890645 13 C py 173 4.702052 7 C px 37 4.490850 2 N s 145 3.948860 6 C s 226 3.609846 9 C s 118 -3.507783 5 C s 93 3.410511 4 C py 147 -3.173255 6 C py Vector 257 Occ=0.000000D+00 E= 2.216859D+00 MO Center= -7.1D-02, -1.3D-01, -9.3D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.170869 5 C s 226 -4.256926 9 C s 172 4.195473 7 C s 390 -3.304978 16 H s 145 -3.024290 6 C s 146 3.020000 6 C px 380 2.763604 15 H s 162 2.682327 6 C d 2 199 2.612115 8 O s 120 2.357710 5 C py Vector 258 Occ=0.000000D+00 E= 2.245121D+00 MO Center= -1.5D-01, -2.8D-01, -2.5D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 8.676718 4 C s 336 4.796281 13 C py 172 -4.329019 7 C s 145 4.243402 6 C s 334 -4.039838 13 C s 230 -3.169098 9 C s 380 -3.169552 15 H s 37 -2.879228 2 N s 174 2.855916 7 C py 104 -2.677350 4 C d -2 Vector 259 Occ=0.000000D+00 E= 2.260744D+00 MO Center= -2.7D-01, -1.8D-01, -2.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.703501 6 C s 92 4.332196 4 C px 118 -4.125455 5 C s 336 -4.077532 13 C py 199 3.134094 8 O s 174 3.018151 7 C py 172 -2.769519 7 C s 228 -2.718851 9 C py 390 -2.643242 16 H s 119 2.494200 5 C px Vector 260 Occ=0.000000D+00 E= 2.307196D+00 MO Center= -5.9D-01, -4.4D-01, -1.2D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.014162 7 C s 226 -3.550420 9 C s 334 3.232245 13 C s 228 3.075920 9 C py 95 -2.971022 4 C s 230 2.263895 9 C s 174 -2.048526 7 C py 118 -1.921389 5 C s 145 -1.797091 6 C s 91 1.616934 4 C s Vector 261 Occ=0.000000D+00 E= 2.324789D+00 MO Center= -3.3D-01, 2.6D-01, -6.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.557186 7 C s 334 4.955382 13 C s 227 -4.898133 9 C px 91 -4.438483 4 C s 226 -4.427160 9 C s 336 -4.439450 13 C py 93 -4.108114 4 C py 173 -3.794318 7 C px 92 2.957530 4 C px 145 -2.142376 6 C s Vector 262 Occ=0.000000D+00 E= 2.344332D+00 MO Center= -3.0D-02, 6.4D-01, 1.5D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.869311 6 C s 226 -4.215562 9 C s 173 -3.407498 7 C px 91 3.322614 4 C s 95 -2.674020 4 C s 257 -2.548451 10 N s 123 -2.456976 5 C px 227 -2.383456 9 C px 230 -2.173151 9 C s 253 2.148148 10 N s Vector 263 Occ=0.000000D+00 E= 2.370549D+00 MO Center= -4.3D-01, 4.8D-01, -2.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.487184 13 C s 91 -5.791132 4 C s 118 5.098058 5 C s 226 -4.287315 9 C s 145 -3.981531 6 C s 199 3.675273 8 O s 95 -3.630323 4 C s 172 3.352999 7 C s 380 2.889007 15 H s 146 2.835299 6 C px Vector 264 Occ=0.000000D+00 E= 2.449253D+00 MO Center= -7.7D-01, -1.5D+00, -5.5D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.376987 4 C s 91 -3.051325 4 C s 334 3.051220 13 C s 361 -2.588688 14 O s 257 2.539044 10 N s 230 -2.379183 9 C s 149 -1.913892 6 C s 340 1.804249 13 C py 231 1.787585 9 C px 253 -1.683104 10 N s Vector 265 Occ=0.000000D+00 E= 2.471908D+00 MO Center= 1.8D-01, 1.3D+00, 1.2D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.005756 13 C s 199 5.782840 8 O s 361 -5.608738 14 O s 226 -5.551445 9 C s 400 -4.933960 17 H s 91 -4.234237 4 C s 118 3.405837 5 C s 149 3.328953 6 C s 95 -3.187563 4 C s 228 2.850209 9 C py Vector 266 Occ=0.000000D+00 E= 2.508234D+00 MO Center= 1.3D+00, 1.3D+00, 4.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.917666 4 C s 149 -4.755352 6 C s 400 4.773270 17 H s 200 -4.028635 8 O px 118 3.086612 5 C s 390 -2.822391 16 H s 203 2.660835 8 O s 185 -2.619259 7 C d -2 227 -2.578670 9 C px 91 -2.473971 4 C s Vector 267 Occ=0.000000D+00 E= 2.524367D+00 MO Center= 2.0D-01, 4.2D-01, -2.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 7.702446 8 O s 226 -5.550014 9 C s 361 5.491535 14 O s 172 -3.913662 7 C s 337 3.653130 13 C pz 174 -3.330481 7 C py 201 -3.257439 8 O py 420 -2.998499 19 H s 173 -2.758871 7 C px 400 -2.500278 17 H s Vector 268 Occ=0.000000D+00 E= 2.559332D+00 MO Center= -4.4D-01, 2.7D-01, -1.1D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.445835 4 C s 149 -6.539594 6 C s 420 6.053838 19 H s 91 -4.803722 4 C s 336 -4.777000 13 C py 172 4.716650 7 C s 365 3.694459 14 O s 231 3.584690 9 C px 93 -3.047873 4 C py 92 2.992771 4 C px Vector 269 Occ=0.000000D+00 E= 2.570918D+00 MO Center= 7.1D-01, 1.3D+00, 4.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.932056 4 C s 172 -8.580417 7 C s 230 -7.069430 9 C s 199 6.951186 8 O s 231 6.131116 9 C px 340 5.194069 13 C py 226 4.289051 9 C s 178 -4.102341 7 C py 203 3.098704 8 O s 232 3.094079 9 C py Vector 270 Occ=0.000000D+00 E= 2.599716D+00 MO Center= 9.5D-01, 6.7D-01, 2.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 9.385861 7 C s 226 -6.243457 9 C s 91 -5.722976 4 C s 230 5.043971 9 C s 95 -4.980434 4 C s 118 4.516180 5 C s 334 4.281071 13 C s 390 -3.927758 16 H s 145 -3.475786 6 C s 162 3.023969 6 C d 2 Vector 271 Occ=0.000000D+00 E= 2.649571D+00 MO Center= 6.0D-01, 3.8D-01, 1.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.819946 13 C s 149 -4.937575 6 C s 91 -4.566644 4 C s 118 4.071295 5 C s 226 -3.478934 9 C s 95 3.132861 4 C s 227 2.765512 9 C px 239 -2.455158 9 C d -2 230 2.369524 9 C s 123 2.040093 5 C px Vector 272 Occ=0.000000D+00 E= 2.689067D+00 MO Center= -8.4D-01, -1.1D+00, -1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.623556 2 N s 149 4.306527 6 C s 10 -4.183623 1 O s 253 3.948307 10 N s 64 -3.639846 3 O s 172 3.567382 7 C s 307 -3.034386 12 O s 39 -2.578941 2 N py 65 -2.492983 3 O px 12 -2.324770 1 O py Vector 273 Occ=0.000000D+00 E= 2.710518D+00 MO Center= -4.3D-01, 3.4D-02, 4.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 -4.842907 2 N s 149 -4.805471 6 C s 253 4.772677 10 N s 10 4.531396 1 O s 307 -4.408742 12 O s 230 3.389689 9 C s 310 2.828710 12 O pz 95 2.804163 4 C s 280 -2.816482 11 O s 12 2.644645 1 O py Vector 274 Occ=0.000000D+00 E= 2.716909D+00 MO Center= -3.3D-01, 1.4D-01, -4.9D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.736909 6 C s 334 -5.184759 13 C s 95 -3.675083 4 C s 230 -3.525028 9 C s 172 3.371776 7 C s 123 -3.149617 5 C px 280 -2.982884 11 O s 253 2.926475 10 N s 118 2.690650 5 C s 284 -2.578097 11 O s Vector 275 Occ=0.000000D+00 E= 2.749200D+00 MO Center= -1.0D+00, -2.2D-01, 1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 5.700550 3 O s 38 5.229538 2 N px 307 -4.908486 12 O s 256 4.620478 10 N pz 280 3.628470 11 O s 65 3.565651 3 O px 10 -3.511673 1 O s 95 -3.154270 4 C s 172 2.940673 7 C s 310 2.863272 12 O pz Vector 276 Occ=0.000000D+00 E= 2.766879D+00 MO Center= -1.1D+00, -5.1D-02, -1.7D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 5.769077 9 C s 280 5.435027 11 O s 64 -4.618626 3 O s 38 -4.303503 2 N px 256 4.182498 10 N pz 340 -4.186735 13 C py 311 -3.947721 12 O s 284 3.848211 11 O s 95 -3.791902 4 C s 260 3.410384 10 N pz Vector 277 Occ=0.000000D+00 E= 2.821985D+00 MO Center= -5.2D-01, 1.7D+00, 8.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.991859 10 N s 284 -3.512441 11 O s 226 -3.264716 9 C s 253 -2.624836 10 N s 231 2.089416 9 C px 311 -2.061974 12 O s 334 -2.061655 13 C s 307 1.920590 12 O s 173 -1.723867 7 C px 172 1.659479 7 C s Vector 278 Occ=0.000000D+00 E= 2.851540D+00 MO Center= -7.6D-01, -2.3D+00, -6.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 9.032132 2 N s 91 -4.681997 4 C s 334 4.155752 13 C s 68 -4.132215 3 O s 149 -3.704442 6 C s 257 -3.154655 10 N s 96 2.875738 4 C px 226 -2.620093 9 C s 39 2.578115 2 N py 10 2.468635 1 O s Vector 279 Occ=0.000000D+00 E= 2.912346D+00 MO Center= 9.7D-01, -4.3D-01, 1.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.049727 4 C s 334 -5.046407 13 C s 149 -4.614726 6 C s 226 4.455742 9 C s 93 2.385119 4 C py 145 2.235936 6 C s 257 -2.135018 10 N s 41 2.119289 2 N s 68 -2.126230 3 O s 361 2.019119 14 O s Vector 280 Occ=0.000000D+00 E= 2.941202D+00 MO Center= 2.0D+00, -2.4D-01, 5.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 5.766786 9 C s 340 -4.230538 13 C py 149 -3.506360 6 C s 41 3.467398 2 N s 380 2.958976 15 H s 14 -2.856331 1 O s 95 -2.849678 4 C s 118 -2.825502 5 C s 233 -2.727251 9 C pz 231 -2.669214 9 C px Vector 281 Occ=0.000000D+00 E= 2.987680D+00 MO Center= 1.6D+00, 2.7D-01, 4.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 9.294572 6 C s 95 -6.573022 4 C s 172 -4.756793 7 C s 173 3.716992 7 C px 227 3.699354 9 C px 226 3.179714 9 C s 334 3.172193 13 C s 230 -2.990135 9 C s 96 -2.690732 4 C px 150 -2.586722 6 C px Vector 282 Occ=0.000000D+00 E= 3.020747D+00 MO Center= 6.6D-01, 4.7D-02, -1.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.047230 13 C s 92 2.686933 4 C px 149 2.699611 6 C s 336 -2.449725 13 C py 93 -2.076064 4 C py 119 1.946076 5 C px 226 -1.941645 9 C s 147 1.767613 6 C py 340 1.752020 13 C py 38 -1.489612 2 N px Vector 283 Occ=0.000000D+00 E= 3.029824D+00 MO Center= -2.7D-01, 2.2D-01, -7.5D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.404008 13 C s 91 -5.709038 4 C s 145 -3.999910 6 C s 93 -3.798763 4 C py 340 3.636164 13 C py 149 3.377232 6 C s 230 -3.255267 9 C s 257 -2.997852 10 N s 120 2.663924 5 C py 336 -2.277448 13 C py Vector 284 Occ=0.000000D+00 E= 3.060163D+00 MO Center= 1.3D+00, -3.5D-01, 2.8D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.785283 4 C s 149 -2.649497 6 C s 145 2.217836 6 C s 340 1.867042 13 C py 91 1.810115 4 C s 230 -1.771719 9 C s 118 -1.754091 5 C s 233 1.739099 9 C pz 41 -1.642099 2 N s 228 -1.553997 9 C py Vector 285 Occ=0.000000D+00 E= 3.180948D+00 MO Center= 7.8D-01, -4.9D-01, 7.6D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.838890 6 C s 230 -4.360035 9 C s 334 3.406120 13 C s 172 -3.281473 7 C s 96 -3.178968 4 C px 146 -2.778935 6 C px 124 -2.609698 5 C py 122 -2.493795 5 C s 95 -2.404498 4 C s 91 2.253699 4 C s Vector 286 Occ=0.000000D+00 E= 3.208215D+00 MO Center= 6.9D-01, 7.5D-02, 1.4D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -4.440291 6 C s 118 4.074424 5 C s 232 3.208451 9 C py 120 3.182792 5 C py 95 3.004649 4 C s 334 2.940042 13 C s 91 -2.882894 4 C s 146 2.564088 6 C px 172 2.529440 7 C s 230 -2.501734 9 C s Vector 287 Occ=0.000000D+00 E= 3.232478D+00 MO Center= 1.1D+00, -3.0D-01, 2.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 5.632438 9 C s 95 -4.163864 4 C s 232 -3.412691 9 C py 146 3.165586 6 C px 231 -3.088280 9 C px 178 2.980244 7 C py 340 -2.870415 13 C py 91 -2.594797 4 C s 172 2.470255 7 C s 120 2.425504 5 C py Vector 288 Occ=0.000000D+00 E= 3.268858D+00 MO Center= 1.0D+00, -5.5D-02, 2.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.067234 4 C s 337 1.430903 13 C pz 336 1.376087 13 C py 228 1.090193 9 C py 361 1.068308 14 O s 171 -0.976937 7 C pz 335 -0.978710 13 C px 230 0.951139 9 C s 149 -0.931438 6 C s 410 -0.886636 18 H s Vector 289 Occ=0.000000D+00 E= 3.290976D+00 MO Center= -2.6D-01, -2.1D-01, -1.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.174182 4 C s 230 -6.535088 9 C s 334 -6.399013 13 C s 340 5.300420 13 C py 226 4.946361 9 C s 172 -4.500040 7 C s 410 4.226307 18 H s 231 3.317769 9 C px 232 2.921973 9 C py 233 2.693843 9 C pz Vector 290 Occ=0.000000D+00 E= 3.349663D+00 MO Center= 5.7D-01, -1.9D-01, 1.3D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.746102 13 C s 118 2.714308 5 C s 253 -2.443617 10 N s 41 -2.429286 2 N s 145 -2.048494 6 C s 336 1.994881 13 C py 410 -1.933435 18 H s 174 -1.633682 7 C py 229 1.391451 9 C pz 146 1.349659 6 C px Vector 291 Occ=0.000000D+00 E= 3.361831D+00 MO Center= 7.9D-01, -4.2D-01, 1.2D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 3.944319 9 C s 149 -3.456464 6 C s 145 -2.363852 6 C s 123 2.271045 5 C px 172 2.127754 7 C s 97 -1.973156 4 C py 334 1.858026 13 C s 122 1.751307 5 C s 380 1.608309 15 H s 151 1.471101 6 C py Vector 292 Occ=0.000000D+00 E= 3.381128D+00 MO Center= 6.7D-01, -1.3D-01, 2.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 6.855219 9 C s 145 -4.429533 6 C s 95 -4.015796 4 C s 118 3.904274 5 C s 334 3.786150 13 C s 340 -3.761189 13 C py 149 -3.631554 6 C s 172 3.506108 7 C s 97 -3.414853 4 C py 338 -3.192609 13 C s Vector 293 Occ=0.000000D+00 E= 3.427819D+00 MO Center= 1.0D+00, -3.7D-01, 1.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.350902 6 C s 334 -3.241895 13 C s 226 2.550203 9 C s 172 -2.115497 7 C s 93 1.911733 4 C py 335 -1.452475 13 C px 120 -1.424577 5 C py 228 -1.381804 9 C py 257 1.310876 10 N s 380 -1.274185 15 H s Vector 294 Occ=0.000000D+00 E= 3.455312D+00 MO Center= 1.2D+00, -3.4D-01, 2.6D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 3.921951 5 C s 334 -2.607311 13 C s 230 -2.495381 9 C s 226 -2.309008 9 C s 172 1.771457 7 C s 149 1.703257 6 C s 390 -1.686414 16 H s 93 1.677692 4 C py 340 1.656094 13 C py 233 1.641174 9 C pz Vector 295 Occ=0.000000D+00 E= 3.459532D+00 MO Center= 4.7D-01, -6.7D-01, -2.8D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.621708 4 C s 118 -4.196547 5 C s 334 -3.164091 13 C s 226 2.906403 9 C s 37 -2.129928 2 N s 145 2.053623 6 C s 95 2.030801 4 C s 340 2.008100 13 C py 173 1.866782 7 C px 172 -1.856594 7 C s Vector 296 Occ=0.000000D+00 E= 3.473845D+00 MO Center= 7.7D-01, -1.9D-01, 1.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.223303 4 C s 145 4.106966 6 C s 230 3.904350 9 C s 172 -3.318775 7 C s 340 -2.409875 13 C py 226 -2.208487 9 C s 95 -2.119921 4 C s 147 1.994231 6 C py 119 1.852052 5 C px 253 1.782616 10 N s Vector 297 Occ=0.000000D+00 E= 3.491307D+00 MO Center= 5.1D-01, -3.2D-01, 5.6D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.518998 4 C s 37 -2.448548 2 N s 118 -2.400458 5 C s 257 2.212486 10 N s 150 -2.049122 6 C px 337 -1.840722 13 C pz 149 1.824706 6 C s 174 1.658517 7 C py 361 -1.592617 14 O s 230 -1.567371 9 C s Vector 298 Occ=0.000000D+00 E= 3.517100D+00 MO Center= 8.7D-01, -3.9D-01, 1.3D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 3.929735 5 C s 253 -1.673199 10 N s 199 1.453077 8 O s 92 -1.408972 4 C px 336 1.380964 13 C py 410 -1.340273 18 H s 37 -1.287229 2 N s 230 -1.250144 9 C s 135 1.226911 5 C d 2 172 -1.178096 7 C s Vector 299 Occ=0.000000D+00 E= 3.537044D+00 MO Center= 5.5D-01, 4.4D-02, 9.8D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 -3.967021 9 C s 95 3.775138 4 C s 91 -2.484836 4 C s 231 2.258611 9 C px 334 2.068534 13 C s 340 1.988610 13 C py 257 1.881494 10 N s 232 1.846844 9 C py 337 1.830847 13 C pz 226 -1.769111 9 C s Vector 300 Occ=0.000000D+00 E= 3.549514D+00 MO Center= 7.8D-01, -2.8D-01, 1.3D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.085257 6 C s 118 4.051047 5 C s 230 3.652209 9 C s 91 -3.259434 4 C s 92 -3.153175 4 C px 124 3.054979 5 C py 172 2.967089 7 C s 119 -2.794325 5 C px 334 -2.364934 13 C s 146 2.211578 6 C px Vector 301 Occ=0.000000D+00 E= 3.585794D+00 MO Center= 1.2D+00, 1.5D-01, 3.6D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.855698 6 C s 172 -5.007088 7 C s 149 -4.909910 6 C s 95 3.492931 4 C s 199 2.814923 8 O s 123 2.413394 5 C px 151 2.323211 6 C py 253 2.011568 10 N s 118 -1.989748 5 C s 41 1.787756 2 N s Vector 302 Occ=0.000000D+00 E= 3.616752D+00 MO Center= 8.6D-01, -1.8D-01, 1.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 2.871270 10 N s 226 2.693933 9 C s 172 -2.415206 7 C s 149 -2.383985 6 C s 228 -2.134486 9 C py 174 2.075886 7 C py 41 -1.862387 2 N s 173 1.865154 7 C px 95 1.813654 4 C s 334 -1.668288 13 C s Vector 303 Occ=0.000000D+00 E= 3.646614D+00 MO Center= 7.3D-01, -2.8D-02, 9.0D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.559360 4 C s 145 2.893265 6 C s 174 2.765578 7 C py 257 2.685980 10 N s 146 -2.524234 6 C px 149 -2.377699 6 C s 361 -2.385552 14 O s 172 -1.890337 7 C s 92 -1.790468 4 C px 91 1.742052 4 C s Vector 304 Occ=0.000000D+00 E= 3.664027D+00 MO Center= 1.0D+00, -5.1D-01, 1.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 410 1.659647 18 H s 334 -1.412566 13 C s 95 1.247153 4 C s 92 1.128144 4 C px 337 -1.091506 13 C pz 227 -1.084525 9 C px 173 -1.071208 7 C px 146 1.004002 6 C px 172 0.902139 7 C s 335 0.877032 13 C px Vector 305 Occ=0.000000D+00 E= 3.691800D+00 MO Center= 7.6D-01, -8.6D-03, 1.5D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.763836 13 C s 91 -4.047358 4 C s 149 -1.981188 6 C s 93 -1.795797 4 C py 95 1.699159 4 C s 41 -1.308916 2 N s 228 1.300590 9 C py 335 1.274767 13 C px 173 1.207397 7 C px 380 1.192968 15 H s Vector 306 Occ=0.000000D+00 E= 3.717247D+00 MO Center= 7.7D-01, -2.6D-01, 7.3D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 3.783644 5 C s 95 3.235516 4 C s 230 -3.017965 9 C s 92 -2.936165 4 C px 93 2.495826 4 C py 336 2.202130 13 C py 226 -2.044213 9 C s 340 1.965036 13 C py 199 1.790389 8 O s 410 1.795397 18 H s Vector 307 Occ=0.000000D+00 E= 3.732680D+00 MO Center= 6.4D-01, -4.3D-01, 2.5D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 8.189814 5 C s 145 -7.123493 6 C s 226 4.754508 9 C s 149 3.967880 6 C s 120 3.870570 5 C py 91 -2.855397 4 C s 93 -2.756262 4 C py 230 -2.303322 9 C s 336 -2.223284 13 C py 96 -2.125169 4 C px Vector 308 Occ=0.000000D+00 E= 3.746495D+00 MO Center= 6.4D-01, 3.5D-02, 1.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.635678 9 C s 41 2.075947 2 N s 230 -2.026252 9 C s 410 -1.737350 18 H s 145 -1.674234 6 C s 91 -1.426950 4 C s 95 1.400019 4 C s 340 1.334260 13 C py 231 1.232600 9 C px 284 1.047873 11 O s Vector 309 Occ=0.000000D+00 E= 3.759962D+00 MO Center= 7.1D-01, -7.4D-02, 8.5D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.622835 5 C s 334 -4.652240 13 C s 145 -4.128058 6 C s 230 -3.866396 9 C s 149 3.618865 6 C s 93 2.528515 4 C py 226 2.435810 9 C s 340 2.195195 13 C py 336 2.164187 13 C py 172 -2.018543 7 C s Vector 310 Occ=0.000000D+00 E= 3.767465D+00 MO Center= 5.2D-01, -2.5D-01, -3.7D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 7.575455 4 C s 334 -7.092609 13 C s 118 -5.171452 5 C s 95 -4.901796 4 C s 226 4.429305 9 C s 149 3.688677 6 C s 145 -3.570861 6 C s 337 -3.459843 13 C pz 172 3.356595 7 C s 92 2.824519 4 C px Vector 311 Occ=0.000000D+00 E= 3.794891D+00 MO Center= 4.8D-01, -3.1D-01, -7.2D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 4.986963 9 C s 145 4.154715 6 C s 172 -3.876481 7 C s 337 -3.273677 13 C pz 334 -2.836894 13 C s 410 2.769177 18 H s 91 -2.578386 4 C s 95 2.351102 4 C s 361 -2.244082 14 O s 230 -2.074701 9 C s Vector 312 Occ=0.000000D+00 E= 3.814232D+00 MO Center= 4.7D-01, -7.4D-01, -1.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.513226 7 C s 227 -2.057261 9 C px 334 1.983603 13 C s 145 -1.658423 6 C s 95 1.537966 4 C s 91 -1.340233 4 C s 336 -1.325689 13 C py 175 -1.266096 7 C pz 92 1.084269 4 C px 228 1.071413 9 C py Vector 313 Occ=0.000000D+00 E= 3.827832D+00 MO Center= 1.8D-01, -3.1D-01, -1.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 7.328033 4 C s 226 -5.481834 9 C s 95 4.716866 4 C s 336 4.425535 13 C py 230 -3.581794 9 C s 41 -3.118322 2 N s 231 2.687756 9 C px 228 2.457705 9 C py 232 2.402662 9 C py 68 2.353873 3 O s Vector 314 Occ=0.000000D+00 E= 3.842307D+00 MO Center= 1.0D+00, -6.3D-01, 1.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.341784 4 C s 230 -3.062764 9 C s 172 2.931382 7 C s 147 -2.745654 6 C py 174 -2.520582 7 C py 232 2.021521 9 C py 97 1.796754 4 C py 92 -1.621056 4 C px 124 -1.563005 5 C py 338 1.557492 13 C s Vector 315 Occ=0.000000D+00 E= 3.877492D+00 MO Center= 3.5D-01, 3.5D-01, 1.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.549494 4 C s 230 -5.026322 9 C s 172 4.125767 7 C s 334 3.738683 13 C s 226 -3.652013 9 C s 231 3.613651 9 C px 97 2.715175 4 C py 340 2.669311 13 C py 145 -2.636363 6 C s 118 2.487668 5 C s Vector 316 Occ=0.000000D+00 E= 3.894314D+00 MO Center= 6.4D-01, 6.7D-01, 2.6D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.758063 9 C s 118 -3.163957 5 C s 230 -2.612827 9 C s 92 2.333471 4 C px 410 2.081592 18 H s 95 1.798161 4 C s 145 1.754804 6 C s 172 -1.580330 7 C s 173 1.581880 7 C px 97 1.381333 4 C py Vector 317 Occ=0.000000D+00 E= 3.905527D+00 MO Center= 5.4D-01, 1.3D-01, 7.4D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.883687 7 C s 226 -6.940584 9 C s 145 -3.676552 6 C s 173 -3.263394 7 C px 227 -2.864734 9 C px 199 2.675261 8 O s 174 -2.607721 7 C py 95 -2.579867 4 C s 230 2.175219 9 C s 228 1.958335 9 C py Vector 318 Occ=0.000000D+00 E= 3.932428D+00 MO Center= 1.1D+00, 2.9D-01, 2.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -3.611305 13 C s 172 -3.499565 7 C s 145 3.310034 6 C s 91 2.654254 4 C s 390 2.292238 16 H s 118 -2.280242 5 C s 149 -2.127673 6 C s 95 2.064048 4 C s 120 -1.870926 5 C py 162 -1.811199 6 C d 2 Vector 319 Occ=0.000000D+00 E= 3.958241D+00 MO Center= 8.1D-01, 1.2D-01, 1.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.799390 13 C s 118 6.809775 5 C s 145 -6.362747 6 C s 226 -5.979586 9 C s 172 5.297243 7 C s 91 -5.202850 4 C s 174 -3.125187 7 C py 92 -2.816391 4 C px 146 2.805957 6 C px 120 2.360292 5 C py Vector 320 Occ=0.000000D+00 E= 3.982797D+00 MO Center= 6.9D-01, -1.5D-01, 1.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.870405 6 C s 95 -3.678036 4 C s 230 -2.969161 9 C s 123 -2.565740 5 C px 91 2.546084 4 C s 119 2.272597 5 C px 118 -2.010461 5 C s 151 -1.989300 6 C py 124 -1.961983 5 C py 257 1.910898 10 N s Vector 321 Occ=0.000000D+00 E= 4.008366D+00 MO Center= 6.7D-01, 6.2D-01, 4.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.049685 6 C s 95 3.969002 4 C s 232 2.048346 9 C py 334 -1.722002 13 C s 231 1.543861 9 C px 123 1.503259 5 C px 178 -1.350474 7 C py 151 1.181483 6 C py 108 -1.027794 4 C d 2 176 -0.945249 7 C s Vector 322 Occ=0.000000D+00 E= 4.026205D+00 MO Center= 3.4D-01, -1.9D-01, -8.0D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.537986 6 C s 226 3.523743 9 C s 145 3.250833 6 C s 172 -2.998973 7 C s 173 2.741893 7 C px 257 2.667592 10 N s 162 2.441222 6 C d 2 390 -2.428187 16 H s 91 2.320385 4 C s 118 -2.263281 5 C s Vector 323 Occ=0.000000D+00 E= 4.045336D+00 MO Center= 1.9D-01, -7.7D-01, -3.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 -4.724136 9 C s 95 4.653393 4 C s 340 3.929550 13 C py 334 3.722775 13 C s 226 -3.014633 9 C s 231 2.814574 9 C px 145 -2.508842 6 C s 147 -2.520999 6 C py 131 -2.068171 5 C d -2 93 -1.960113 4 C py Vector 324 Occ=0.000000D+00 E= 4.069705D+00 MO Center= -6.5D-01, 6.4D-01, -1.2D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.071113 4 C s 227 2.106324 9 C px 149 -1.746287 6 C s 334 1.418639 13 C s 230 -1.335786 9 C s 91 1.240885 4 C s 231 1.227392 9 C px 226 -1.171269 9 C s 97 1.164940 4 C py 253 1.162335 10 N s Vector 325 Occ=0.000000D+00 E= 4.099693D+00 MO Center= 6.0D-01, -1.1D-01, 1.4D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.445248 4 C s 230 -4.464546 9 C s 334 -3.926615 13 C s 118 3.336072 5 C s 340 2.721095 13 C py 231 2.690180 9 C px 227 -2.535319 9 C px 92 -2.256725 4 C px 173 -2.182261 7 C px 257 1.972060 10 N s Vector 326 Occ=0.000000D+00 E= 4.110952D+00 MO Center= 1.5D+00, -9.7D-01, 1.8D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.999981 4 C s 149 -3.078108 6 C s 227 -1.911993 9 C px 172 1.865400 7 C s 118 1.745520 5 C s 173 -1.547854 7 C px 91 -1.445506 4 C s 334 -1.418108 13 C s 123 1.313454 5 C px 92 -1.304745 4 C px Vector 327 Occ=0.000000D+00 E= 4.123329D+00 MO Center= 3.3D-01, 2.5D-01, 2.6D-03, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.813855 13 C s 149 -2.814097 6 C s 172 -2.020221 7 C s 95 1.902474 4 C s 227 1.847181 9 C px 239 -1.718867 9 C d -2 145 1.694765 6 C s 118 -1.603443 5 C s 230 1.497506 9 C s 173 1.461419 7 C px Vector 328 Occ=0.000000D+00 E= 4.142289D+00 MO Center= 1.6D+00, -4.4D-01, 3.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.898296 4 C s 91 2.257130 4 C s 334 -2.091238 13 C s 149 -2.010681 6 C s 172 -1.918132 7 C s 231 1.830787 9 C px 118 -1.704553 5 C s 145 1.602128 6 C s 226 1.549961 9 C s 92 1.369128 4 C px Vector 329 Occ=0.000000D+00 E= 4.148803D+00 MO Center= 5.4D-01, -2.4D-01, 1.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.552271 7 C s 145 -2.151324 6 C s 41 2.069339 2 N s 91 -1.991573 4 C s 257 -1.674870 10 N s 390 -1.518504 16 H s 174 -1.347859 7 C py 14 -1.283959 1 O s 162 1.185378 6 C d 2 149 -1.158055 6 C s Vector 330 Occ=0.000000D+00 E= 4.166938D+00 MO Center= 1.1D+00, -7.5D-01, 1.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.993998 6 C s 172 1.829396 7 C s 336 1.720418 13 C py 239 -1.526380 9 C d -2 93 1.468692 4 C py 119 -1.466953 5 C px 91 -1.325436 4 C s 256 1.202989 10 N pz 226 -1.099084 9 C s 95 -1.043086 4 C s Vector 331 Occ=0.000000D+00 E= 4.202831D+00 MO Center= 5.5D-01, 3.9D-01, 2.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.611131 4 C s 91 -3.156570 4 C s 230 -2.946369 9 C s 231 2.898297 9 C px 226 -2.728687 9 C s 149 -2.557044 6 C s 118 2.087611 5 C s 232 1.969825 9 C py 37 1.941808 2 N s 334 1.858848 13 C s Vector 332 Occ=0.000000D+00 E= 4.235957D+00 MO Center= 2.2D-01, 2.5D-01, -3.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.847893 4 C s 172 2.584636 7 C s 95 -2.320254 4 C s 118 -2.109742 5 C s 227 -2.106881 9 C px 230 1.945935 9 C s 334 -1.805618 13 C s 340 -1.484659 13 C py 173 -1.431418 7 C px 39 -1.397242 2 N py Vector 333 Occ=0.000000D+00 E= 4.267922D+00 MO Center= 1.3D+00, -8.6D-03, 3.5D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 2.333793 10 N s 41 -1.809002 2 N s 145 1.722165 6 C s 226 -1.393222 9 C s 173 -1.381727 7 C px 93 1.329440 4 C py 334 -1.158339 13 C s 108 -1.006909 4 C d 2 335 -1.001902 13 C px 119 -0.895945 5 C px Vector 334 Occ=0.000000D+00 E= 4.293917D+00 MO Center= 9.8D-02, 3.1D-01, -3.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.886923 7 C s 226 -5.988663 9 C s 334 3.977364 13 C s 91 -3.671725 4 C s 335 3.139632 13 C px 145 -3.085710 6 C s 41 2.726280 2 N s 380 2.360352 15 H s 37 -1.934653 2 N s 199 -1.943417 8 O s Vector 335 Occ=0.000000D+00 E= 4.356398D+00 MO Center= 5.4D-01, -2.3D-01, -6.2D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.218641 6 C s 230 -3.216647 9 C s 124 -2.683358 5 C py 96 -2.496603 4 C px 226 -2.400067 9 C s 95 -2.378511 4 C s 172 2.339541 7 C s 334 2.205955 13 C s 150 -2.070026 6 C px 104 2.039441 4 C d -2 Vector 336 Occ=0.000000D+00 E= 4.377077D+00 MO Center= 5.9D-01, -5.5D-02, 1.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.773156 6 C s 172 -7.186042 7 C s 334 -6.075732 13 C s 118 -6.023298 5 C s 226 5.779949 9 C s 91 4.484284 4 C s 174 3.906804 7 C py 228 -3.557550 9 C py 146 -3.387356 6 C px 120 -2.866837 5 C py Vector 337 Occ=0.000000D+00 E= 4.403521D+00 MO Center= 1.1D+00, 9.4D-01, 4.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.350421 6 C s 95 -2.869085 4 C s 390 2.679777 16 H s 162 -2.447635 6 C d 2 185 2.197058 7 C d -2 226 2.119355 9 C s 380 -1.784106 15 H s 401 1.529800 17 H s 334 -1.478468 13 C s 131 -1.350868 5 C d -2 Vector 338 Occ=0.000000D+00 E= 4.432266D+00 MO Center= -6.5D-01, 5.1D-01, -1.0D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.181055 4 C s 226 5.339933 9 C s 91 4.383632 4 C s 334 -4.328408 13 C s 230 -4.273043 9 C s 118 -3.794643 5 C s 173 2.895863 7 C px 340 2.729517 13 C py 231 2.522296 9 C px 93 2.347243 4 C py Vector 339 Occ=0.000000D+00 E= 4.442381D+00 MO Center= 5.8D-01, -8.1D-01, 2.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -8.069784 5 C s 91 7.559629 4 C s 172 -6.872830 7 C s 230 6.391260 9 C s 145 5.676125 6 C s 149 -4.566056 6 C s 119 3.851147 5 C px 92 3.569032 4 C px 340 -3.472941 13 C py 96 3.393352 4 C px Vector 340 Occ=0.000000D+00 E= 4.465027D+00 MO Center= 1.3D-01, 2.9D-01, -1.5D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.223993 6 C s 91 6.302497 4 C s 230 -5.379869 9 C s 226 -5.237820 9 C s 173 -4.217272 7 C px 147 3.357770 6 C py 336 3.197831 13 C py 123 -3.077615 5 C px 340 2.829036 13 C py 151 -2.805029 6 C py Vector 341 Occ=0.000000D+00 E= 4.470583D+00 MO Center= -1.9D-01, -2.1D-02, -9.0D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 5.256038 13 C py 95 -3.891133 4 C s 93 3.728483 4 C py 147 -3.742243 6 C py 145 -3.487472 6 C s 173 3.430608 7 C px 227 3.418272 9 C px 119 -2.708665 5 C px 92 -2.669606 4 C px 174 -2.675381 7 C py Vector 342 Occ=0.000000D+00 E= 4.512929D+00 MO Center= 1.3D+00, -2.0D-01, 3.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.602521 5 C s 145 -5.978580 6 C s 226 -4.408279 9 C s 147 4.272535 6 C py 173 -3.726808 7 C px 334 3.708624 13 C s 149 3.429797 6 C s 120 3.315680 5 C py 95 -3.157673 4 C s 93 -2.999332 4 C py Vector 343 Occ=0.000000D+00 E= 4.596650D+00 MO Center= -5.1D-01, 1.9D+00, 7.3D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 3.254658 9 C s 172 -2.583992 7 C s 227 2.516667 9 C px 91 2.491830 4 C s 173 2.268817 7 C px 340 -2.212271 13 C py 311 -2.051145 12 O s 149 -2.030621 6 C s 336 1.860244 13 C py 260 1.840152 10 N pz Vector 344 Occ=0.000000D+00 E= 4.639883D+00 MO Center= -2.6D-01, -2.2D+00, -5.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.819800 6 C s 230 -4.406074 9 C s 119 3.374825 5 C px 92 2.970551 4 C px 334 2.831699 13 C s 124 -2.790444 5 C py 96 -2.659153 4 C px 97 2.556089 4 C py 14 -2.455151 1 O s 122 -2.417002 5 C s Vector 345 Occ=0.000000D+00 E= 4.695464D+00 MO Center= 1.5D-01, -4.5D-01, 2.5D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.105222 6 C s 230 4.109330 9 C s 149 -3.892432 6 C s 390 -2.625078 16 H s 96 2.403347 4 C px 118 -2.060416 5 C s 338 -1.900536 13 C s 97 -1.883060 4 C py 162 1.836489 6 C d 2 340 -1.800406 13 C py Vector 346 Occ=0.000000D+00 E= 4.747907D+00 MO Center= 7.3D-01, -4.0D-01, 1.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.967972 4 C s 118 6.461099 5 C s 149 -4.076945 6 C s 145 -3.455848 6 C s 380 -3.419896 15 H s 91 -3.165676 4 C s 230 -3.064199 9 C s 231 3.001119 9 C px 340 2.811207 13 C py 178 -2.271095 7 C py Vector 347 Occ=0.000000D+00 E= 4.890213D+00 MO Center= -4.7D-01, 8.5D-01, 3.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 4.365627 9 C s 253 -3.096227 10 N s 149 -2.270186 6 C s 37 1.626196 2 N s 91 -1.446456 4 C s 124 1.434952 5 C py 172 -1.434131 7 C s 173 1.370441 7 C px 224 1.313250 9 C py 239 -1.111131 9 C d -2 Vector 348 Occ=0.000000D+00 E= 4.898859D+00 MO Center= 1.5D-01, -1.2D+00, -1.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.847689 4 C s 95 -4.385625 4 C s 226 3.531799 9 C s 37 -3.112907 2 N s 149 2.986409 6 C s 118 -2.680454 5 C s 334 -2.366393 13 C s 150 -2.232780 6 C px 145 -2.069085 6 C s 231 -1.788165 9 C px Vector 349 Occ=0.000000D+00 E= 5.023530D+00 MO Center= -5.3D-01, -2.0D+00, -5.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.485497 4 C s 230 -2.261149 9 C s 37 -1.997306 2 N s 91 1.673895 4 C s 340 1.521639 13 C py 334 1.406555 13 C s 93 -1.372352 4 C py 338 1.378509 13 C s 231 1.267578 9 C px 124 -1.216621 5 C py Vector 350 Occ=0.000000D+00 E= 5.056459D+00 MO Center= -3.5D-01, 1.5D+00, 6.6D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 5.074523 9 C s 95 -3.153140 4 C s 340 -2.581854 13 C py 231 -2.397147 9 C px 97 -2.334081 4 C py 149 -2.252148 6 C s 172 2.159207 7 C s 338 -2.108499 13 C s 124 1.994017 5 C py 232 -1.717732 9 C py Vector 351 Occ=0.000000D+00 E= 5.057964D+00 MO Center= 3.6D-01, -7.1D-01, 8.8D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.135720 6 C s 226 3.071930 9 C s 172 -2.565563 7 C s 149 2.512705 6 C s 124 -2.096221 5 C py 174 1.909124 7 C py 230 -1.764967 9 C s 97 1.734801 4 C py 334 -1.689504 13 C s 253 -1.393160 10 N s Vector 352 Occ=0.000000D+00 E= 5.073244D+00 MO Center= -4.1D-01, -1.9D+00, -5.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.021207 5 C s 92 -1.763339 4 C px 119 -1.408736 5 C px 149 1.371855 6 C s 226 1.090402 9 C s 124 -0.952986 5 C py 93 0.941782 4 C py 91 -0.910092 4 C s 173 0.861818 7 C px 46 -0.841924 2 N d -1 Vector 353 Occ=0.000000D+00 E= 5.123510D+00 MO Center= -4.4D-01, 1.5D+00, 6.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.494347 13 C s 91 -2.313669 4 C s 145 -1.874640 6 C s 227 1.815701 9 C px 228 1.672696 9 C py 174 -1.460115 7 C py 93 -1.309438 4 C py 229 1.244429 9 C pz 95 1.215738 4 C s 173 1.220437 7 C px Vector 354 Occ=0.000000D+00 E= 5.184268D+00 MO Center= 1.3D-01, 9.4D-01, 5.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.949144 13 C s 91 -2.455855 4 C s 145 -2.336499 6 C s 227 1.672555 9 C px 173 1.440556 7 C px 332 -1.343991 13 C py 174 -1.265161 7 C py 93 -1.171659 4 C py 95 -1.112011 4 C s 149 1.098645 6 C s Vector 355 Occ=0.000000D+00 E= 5.205033D+00 MO Center= 5.7D-01, -1.2D+00, 2.6D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.541800 6 C s 124 -2.865005 5 C py 118 2.320763 5 C s 95 -1.974954 4 C s 145 -1.855817 6 C s 230 -1.831570 9 C s 150 -1.487428 6 C px 226 -1.471397 9 C s 233 1.387169 9 C pz 382 -1.285540 15 H s Vector 356 Occ=0.000000D+00 E= 5.211145D+00 MO Center= 2.2D-01, 1.3D+00, 7.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 2.267664 13 C py 226 -1.664197 9 C s 284 -1.558638 11 O s 147 -1.457780 6 C py 149 -1.358343 6 C s 95 1.309139 4 C s 92 -1.299137 4 C px 172 1.225875 7 C s 229 1.219410 9 C pz 311 1.222590 12 O s Vector 357 Occ=0.000000D+00 E= 5.225488D+00 MO Center= -2.1D-01, -1.2D+00, -1.5D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.510467 4 C s 149 -2.113701 6 C s 311 1.586411 12 O s 233 1.388597 9 C pz 334 -1.249192 13 C s 260 -1.180293 10 N pz 231 1.028210 9 C px 284 -1.021743 11 O s 14 0.992807 1 O s 9 0.921108 1 O pz Vector 358 Occ=0.000000D+00 E= 5.227761D+00 MO Center= -1.9D-01, -3.9D-01, 1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.203415 1 O s 311 -2.086614 12 O s 230 -2.036819 9 C s 95 1.817596 4 C s 340 1.787947 13 C py 68 -1.620616 3 O s 42 -1.409972 2 N px 41 -1.379475 2 N s 260 1.386190 10 N pz 257 1.340152 10 N s Vector 359 Occ=0.000000D+00 E= 5.240371D+00 MO Center= -8.4D-01, 6.5D-01, 2.9D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 4.830746 9 C s 149 -2.975914 6 C s 231 -2.813662 9 C px 340 -2.751707 13 C py 284 2.481133 11 O s 124 2.385135 5 C py 97 -2.232291 4 C py 95 -1.959945 4 C s 123 1.836296 5 C px 338 -1.748734 13 C s Vector 360 Occ=0.000000D+00 E= 5.246840D+00 MO Center= -1.3D+00, -1.7D+00, -5.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 2.439457 9 C s 232 -1.643041 9 C py 96 1.534178 4 C px 178 1.369965 7 C py 63 1.238499 3 O pz 95 -1.200296 4 C s 124 1.051746 5 C py 149 -1.043740 6 C s 284 -1.014354 11 O s 122 1.008906 5 C s Vector 361 Occ=0.000000D+00 E= 5.253655D+00 MO Center= -7.4D-01, 3.4D-02, -6.4D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.218510 6 C s 95 -4.430765 4 C s 257 -2.711976 10 N s 123 -2.070469 5 C px 68 -2.005312 3 O s 231 -1.957534 9 C px 253 1.742804 10 N s 226 -1.550554 9 C s 42 -1.513575 2 N px 311 1.421941 12 O s Vector 362 Occ=0.000000D+00 E= 5.268993D+00 MO Center= -2.4D-01, 1.4D+00, 9.5D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.835538 3 O s 227 1.705941 9 C px 149 -1.521828 6 C s 42 1.496209 2 N px 340 -1.418342 13 C py 334 1.365565 13 C s 14 -1.299644 1 O s 123 1.268300 5 C px 258 1.251216 10 N px 150 -1.205950 6 C px Vector 363 Occ=0.000000D+00 E= 5.282483D+00 MO Center= 3.9D-02, -1.2D+00, -1.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.760037 6 C s 95 -4.244864 4 C s 123 -2.574649 5 C px 43 2.420759 2 N py 14 2.371522 1 O s 230 -1.604869 9 C s 91 -1.540868 4 C s 37 1.347223 2 N s 92 1.220127 4 C px 151 -1.222086 6 C py Vector 364 Occ=0.000000D+00 E= 5.290249D+00 MO Center= -6.2D-01, 6.8D-01, 1.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.771580 4 C s 230 -5.924638 9 C s 340 5.665482 13 C py 231 3.205450 9 C px 149 -2.985158 6 C s 233 2.673510 9 C pz 232 2.656436 9 C py 338 2.126810 13 C s 257 -2.022083 10 N s 177 1.636699 7 C px Vector 365 Occ=0.000000D+00 E= 5.314678D+00 MO Center= -3.5D-01, -7.6D-01, -1.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -3.425749 9 C s 95 3.297518 4 C s 149 -3.227079 6 C s 41 2.985729 2 N s 334 1.921704 13 C s 37 -1.842243 2 N s 380 1.837360 15 H s 104 1.682466 4 C d -2 93 -1.632724 4 C py 68 -1.623689 3 O s Vector 366 Occ=0.000000D+00 E= 5.327161D+00 MO Center= -3.6D-01, -2.1D-01, 4.2D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.804039 6 C s 230 -4.872632 9 C s 226 -2.679404 9 C s 340 2.609621 13 C py 96 -2.430913 4 C px 124 -2.401247 5 C py 91 -2.297985 4 C s 118 2.304966 5 C s 338 2.220142 13 C s 123 -2.113717 5 C px Vector 367 Occ=0.000000D+00 E= 5.372148D+00 MO Center= 1.7D-01, -3.2D-02, 1.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 5.153404 9 C s 95 -4.342740 4 C s 340 -3.243304 13 C py 231 -2.400428 9 C px 338 -2.110322 13 C s 96 1.880165 4 C px 115 -1.883352 5 C px 143 -1.862111 6 C py 233 -1.770426 9 C pz 88 -1.694955 4 C px Vector 368 Occ=0.000000D+00 E= 5.411178D+00 MO Center= -8.3D-01, 2.1D-01, -1.5D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 2.780745 13 C py 68 -2.451320 3 O s 336 -2.458819 13 C py 41 1.994972 2 N s 42 -1.826183 2 N px 172 1.753005 7 C s 227 -1.691390 9 C px 230 -1.637618 9 C s 145 -1.294564 6 C s 339 1.239224 13 C px Vector 369 Occ=0.000000D+00 E= 5.560562D+00 MO Center= -6.3D-01, 1.6D+00, 5.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.827348 5 C s 257 1.713390 10 N s 95 1.612518 4 C s 149 -1.529241 6 C s 145 -1.434159 6 C s 267 -1.288017 10 N d -1 334 1.259256 13 C s 231 1.195965 9 C px 268 -1.184980 10 N d 0 307 1.190764 12 O s Vector 370 Occ=0.000000D+00 E= 5.631432D+00 MO Center= -7.0D-01, 9.8D-01, 1.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.002520 6 C s 257 -2.571054 10 N s 230 -2.467727 9 C s 97 2.226222 4 C py 41 1.956989 2 N s 124 -1.844315 5 C py 365 -1.575644 14 O s 233 1.424148 9 C pz 227 -1.402233 9 C px 123 -1.386156 5 C px Vector 371 Occ=0.000000D+00 E= 5.661839D+00 MO Center= -9.7D-01, -8.4D-01, -2.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 2.088659 10 N s 334 2.023774 13 C s 95 1.920673 4 C s 108 1.787597 4 C d 2 149 -1.564256 6 C s 54 1.530976 2 N d 2 14 -1.500982 1 O s 41 1.391690 2 N s 50 1.392696 2 N d -2 10 1.143887 1 O s Vector 372 Occ=0.000000D+00 E= 5.671977D+00 MO Center= -5.3D-01, -2.7D+00, -7.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.881671 2 N s 334 -2.768287 13 C s 93 2.454419 4 C py 39 2.324876 2 N py 104 -1.893638 4 C d -2 230 1.812514 9 C s 54 -1.774855 2 N d 2 96 1.677167 4 C px 50 1.567812 2 N d -2 64 1.564277 3 O s Vector 373 Occ=0.000000D+00 E= 5.720086D+00 MO Center= -7.8D-01, 6.0D-01, -1.1D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.873861 9 C s 149 -2.547386 6 C s 361 -1.889410 14 O s 341 1.572627 13 C pz 95 1.404048 4 C s 360 -1.379878 14 O pz 365 1.322499 14 O s 96 1.243426 4 C px 124 1.221499 5 C py 337 -1.216616 13 C pz Vector 374 Occ=0.000000D+00 E= 5.828312D+00 MO Center= 1.9D+00, 1.6D+00, 8.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 3.985881 8 O s 227 2.381679 9 C px 95 -2.322569 4 C s 173 2.289734 7 C px 334 2.196650 13 C s 257 2.161688 10 N s 91 -2.086406 4 C s 185 -1.919961 7 C d -2 172 -1.802501 7 C s 197 -1.805214 8 O py Vector 375 Occ=0.000000D+00 E= 6.148517D+00 MO Center= -7.7D-01, 2.0D+00, 7.6D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.600135 10 N s 253 -3.018547 10 N s 230 -2.170488 9 C s 280 1.849123 11 O s 311 -1.701294 12 O s 307 1.691478 12 O s 95 1.413966 4 C s 284 -1.363184 11 O s 340 1.191203 13 C py 231 1.111364 9 C px Vector 376 Occ=0.000000D+00 E= 6.194693D+00 MO Center= -8.7D-01, -1.6D+00, -9.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.750994 4 C s 149 -4.489099 6 C s 41 -3.549159 2 N s 91 -3.115600 4 C s 37 3.051115 2 N s 340 2.400880 13 C py 231 1.975267 9 C px 64 -1.912739 3 O s 10 -1.776266 1 O s 336 -1.664980 13 C py Vector 377 Occ=0.000000D+00 E= 6.238150D+00 MO Center= -8.0D-01, -4.6D-01, -1.4D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.278339 4 C s 41 -1.799103 2 N s 37 1.753327 2 N s 336 1.611466 13 C py 420 -1.583161 19 H s 149 -1.571216 6 C s 361 1.390114 14 O s 359 1.293105 14 O py 145 -1.155363 6 C s 64 -1.130077 3 O s Vector 378 Occ=0.000000D+00 E= 6.341844D+00 MO Center= 2.1D+00, 1.7D+00, 8.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.800763 6 C s 196 1.946639 8 O px 185 1.578360 7 C d -2 162 -1.468426 6 C d 2 230 -1.454121 9 C s 390 1.359136 16 H s 123 -1.350696 5 C px 227 1.325090 9 C px 170 1.212569 7 C py 95 -1.100443 4 C s Vector 379 Occ=0.000000D+00 E= 6.515526D+00 MO Center= -8.2D-01, 2.4D+00, 1.0D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 -3.195345 12 O s 280 2.960831 11 O s 311 2.100891 12 O s 252 2.056723 10 N pz 256 1.829594 10 N pz 284 -1.754652 11 O s 306 1.451890 12 O pz 260 -1.400027 10 N pz 250 1.187780 10 N px 310 1.049969 12 O pz Vector 380 Occ=0.000000D+00 E= 6.531163D+00 MO Center= -9.9D-01, -2.8D+00, -8.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -3.329436 3 O s 10 3.166041 1 O s 14 -2.136375 1 O s 34 -2.061689 2 N px 38 -2.033544 2 N px 68 2.000656 3 O s 42 1.591879 2 N px 334 1.543191 13 C s 61 -1.509562 3 O px 39 1.340201 2 N py Vector 381 Occ=0.000000D+00 E= 6.937204D+00 MO Center= -6.0D-01, -3.1D+00, -8.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.483590 6 C s 41 0.944914 2 N s 230 -0.842118 9 C s 21 -0.833382 1 O d 1 95 -0.810406 4 C s 123 -0.677711 5 C px 93 0.591255 4 C py 340 0.526294 13 C py 73 -0.511955 3 O d -1 145 0.492631 6 C s Vector 382 Occ=0.000000D+00 E= 6.950573D+00 MO Center= -5.4D-01, 2.4D+00, 1.7D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 319 -0.892701 12 O d 2 226 0.887226 9 C s 95 -0.729252 4 C s 91 -0.630091 4 C s 230 0.584903 9 C s 145 -0.514823 6 C s 174 -0.465780 7 C py 253 -0.450680 10 N s 324 0.444776 12 O d 2 228 0.383273 9 C py Vector 383 Occ=0.000000D+00 E= 6.961834D+00 MO Center= -1.5D+00, -2.4D+00, -7.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.161701 4 C s 230 -0.925308 9 C s 73 0.888204 3 O d -1 231 0.892008 9 C px 92 -0.877356 4 C px 334 -0.809649 13 C s 93 0.675203 4 C py 232 0.623209 9 C py 149 -0.599671 6 C s 336 0.508372 13 C py Vector 384 Occ=0.000000D+00 E= 6.985780D+00 MO Center= -5.9D-01, 2.0D+00, 1.6D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.625671 10 N s 95 1.051689 4 C s 315 0.925019 12 O d -2 149 -0.866736 6 C s 280 0.871010 11 O s 145 -0.755148 6 C s 230 -0.670273 9 C s 174 -0.658253 7 C py 231 0.625977 9 C px 254 0.587259 10 N px Vector 385 Occ=0.000000D+00 E= 6.991291D+00 MO Center= -1.2D+00, 1.4D+00, 3.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.909905 10 N s 227 1.401407 9 C px 336 1.206837 13 C py 172 -1.075412 7 C s 91 1.000414 4 C s 173 0.819788 7 C px 335 -0.823833 13 C px 92 -0.803836 4 C px 41 -0.785689 2 N s 149 -0.678261 6 C s Vector 386 Occ=0.000000D+00 E= 6.999790D+00 MO Center= -7.3D-01, -1.5D+00, -5.3D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.948319 4 C s 149 -1.270569 6 C s 41 1.163151 2 N s 340 1.106196 13 C py 118 1.026457 5 C s 230 -0.915474 9 C s 227 0.861075 9 C px 231 0.837070 9 C px 336 0.830476 13 C py 93 0.802575 4 C py Vector 387 Occ=0.000000D+00 E= 7.025972D+00 MO Center= -1.0D+00, 1.5D+00, 6.4D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.149360 4 C s 93 -1.527478 4 C py 336 -1.516459 13 C py 149 -1.397851 6 C s 118 -1.152413 5 C s 231 0.945290 9 C px 230 -0.936711 9 C s 307 0.866100 12 O s 257 0.850391 10 N s 91 -0.837688 4 C s Vector 388 Occ=0.000000D+00 E= 7.034932D+00 MO Center= -1.3D+00, -1.9D+00, -6.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 -1.752185 13 C py 118 1.707519 5 C s 227 -1.478688 9 C px 91 -1.420931 4 C s 172 1.364438 7 C s 145 -1.328608 6 C s 10 -1.205666 1 O s 120 1.053106 5 C py 64 0.957540 3 O s 173 -0.947999 7 C px Vector 389 Occ=0.000000D+00 E= 7.057964D+00 MO Center= 1.9D+00, 1.9D+00, 9.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.399782 7 C s 145 -1.115702 6 C s 118 0.856934 5 C s 257 -0.752285 10 N s 149 0.741583 6 C s 210 0.742096 8 O d 1 208 0.646897 8 O d -1 226 -0.649853 9 C s 174 -0.636059 7 C py 91 -0.594948 4 C s Vector 390 Occ=0.000000D+00 E= 7.118485D+00 MO Center= 1.3D+00, 1.0D+00, 5.6D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.309897 4 C s 149 -0.874158 6 C s 208 0.703676 8 O d -1 253 -0.665220 10 N s 228 0.651947 9 C py 232 0.644409 9 C py 226 0.509188 9 C s 335 0.504190 13 C px 209 0.501168 8 O d 0 213 -0.471337 8 O d -1 Vector 391 Occ=0.000000D+00 E= 7.124150D+00 MO Center= -4.4D-01, -2.0D+00, -5.8D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 1.435247 4 C s 334 -1.377600 13 C s 95 1.143193 4 C s 230 -0.822779 9 C s 231 0.712907 9 C px 172 -0.693266 7 C s 19 -0.636341 1 O d -1 75 -0.636433 3 O d 1 227 0.534015 9 C px 93 0.530295 4 C py Vector 392 Occ=0.000000D+00 E= 7.144902D+00 MO Center= -7.9D-01, 2.2D+00, 9.6D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.312630 9 C s 336 -1.220205 13 C py 334 -1.110270 13 C s 172 -0.824695 7 C s 257 0.729454 10 N s 228 -0.668080 9 C py 91 -0.658608 4 C s 292 0.636450 11 O d 2 230 -0.604703 9 C s 173 0.579830 7 C px Vector 393 Occ=0.000000D+00 E= 7.155416D+00 MO Center= -8.1D-01, -5.8D-01, -1.2D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 373 0.818839 14 O d 2 378 -0.534792 14 O d 2 226 -0.524659 9 C s 75 -0.494218 3 O d 1 351 0.476884 13 C d 2 40 0.410796 2 N pz 284 0.401057 11 O s 92 0.398662 4 C px 410 -0.385266 18 H s 257 -0.367151 10 N s Vector 394 Occ=0.000000D+00 E= 7.170615D+00 MO Center= -1.0D+00, -1.6D+00, -1.0D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -2.471105 5 C s 92 2.274137 4 C px 334 1.737656 13 C s 93 -1.583905 4 C py 119 1.489436 5 C px 336 -1.383849 13 C py 94 0.896950 4 C pz 145 0.827815 6 C s 174 0.754780 7 C py 95 -0.694288 4 C s Vector 395 Occ=0.000000D+00 E= 7.175881D+00 MO Center= -1.0D+00, 2.3D+00, 7.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 2.253665 9 C px 334 2.150932 13 C s 172 -1.441901 7 C s 336 1.310949 13 C py 173 1.191666 7 C px 229 1.172184 9 C pz 228 1.142194 9 C py 174 -1.057744 7 C py 337 0.693174 13 C pz 95 -0.652942 4 C s Vector 396 Occ=0.000000D+00 E= 7.241506D+00 MO Center= -1.1D+00, -4.9D-01, -7.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 1.463275 9 C s 334 -0.990478 13 C s 172 -0.922619 7 C s 230 -0.753773 9 C s 256 -0.754609 10 N pz 39 -0.720356 2 N py 38 0.636396 2 N px 173 0.634436 7 C px 307 0.609922 12 O s 92 -0.586111 4 C px Vector 397 Occ=0.000000D+00 E= 7.270802D+00 MO Center= -8.2D-01, 4.2D-01, 3.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.086711 6 C s 334 -1.080970 13 C s 118 1.066629 5 C s 172 0.989149 7 C s 92 -0.711626 4 C px 256 -0.680741 10 N pz 145 -0.656107 6 C s 284 -0.634775 11 O s 68 -0.565665 3 O s 230 -0.551997 9 C s Vector 398 Occ=0.000000D+00 E= 7.286346D+00 MO Center= -4.0D-01, -8.1D-01, -8.7D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 2.250159 7 C s 336 1.778151 13 C py 226 -1.676548 9 C s 38 1.103716 2 N px 228 1.054396 9 C py 230 1.003334 9 C s 145 -0.989261 6 C s 93 0.973481 4 C py 284 -0.938002 11 O s 118 0.895395 5 C s Vector 399 Occ=0.000000D+00 E= 7.314047D+00 MO Center= -8.4D-01, 1.1D+00, -3.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.901542 9 C s 257 -1.520917 10 N s 118 -1.254154 5 C s 92 1.122134 4 C px 336 -1.047965 13 C py 361 -1.017441 14 O s 93 -0.966778 4 C py 253 -0.917968 10 N s 420 0.921329 19 H s 365 -0.891565 14 O s Vector 400 Occ=0.000000D+00 E= 7.319676D+00 MO Center= 1.7D+00, 1.4D+00, 7.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.296527 7 C s 199 -3.223368 8 O s 145 -3.079330 6 C s 201 1.843181 8 O py 203 -1.755733 8 O s 400 1.408970 17 H s 118 1.386424 5 C s 95 -1.314866 4 C s 178 1.162248 7 C py 149 1.057506 6 C s Vector 401 Occ=0.000000D+00 E= 7.357005D+00 MO Center= -1.1D+00, 1.2D+00, -3.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.602021 4 C s 226 -2.611974 9 C s 257 1.875456 10 N s 173 -1.294002 7 C px 149 1.227453 6 C s 253 1.231576 10 N s 230 -1.224189 9 C s 361 -1.219313 14 O s 284 -1.111525 11 O s 41 -1.105071 2 N s Vector 402 Occ=0.000000D+00 E= 7.366327D+00 MO Center= -9.2D-01, -1.2D+00, -9.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.610944 4 C s 172 -2.401361 7 C s 41 -2.236096 2 N s 336 1.974766 13 C py 37 -1.824091 2 N s 39 -1.790896 2 N py 92 -1.724536 4 C px 199 1.485894 8 O s 95 1.348879 4 C s 227 1.228418 9 C px Vector 403 Occ=0.000000D+00 E= 7.407122D+00 MO Center= -8.4D-01, 1.9D-01, -1.4D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.008349 6 C s 334 1.953558 13 C s 361 -1.762063 14 O s 365 -1.606032 14 O s 95 -1.469144 4 C s 253 -1.124373 10 N s 227 0.948463 9 C px 37 0.917009 2 N s 124 -0.899579 5 C py 364 -0.903059 14 O pz Vector 404 Occ=0.000000D+00 E= 7.431438D+00 MO Center= -6.5D-01, 3.1D-01, 5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 3.253749 2 N s 253 3.127836 10 N s 307 -1.754983 12 O s 10 -1.447004 1 O s 257 -1.369735 10 N s 280 -1.284644 11 O s 310 1.198031 12 O pz 91 -1.154044 4 C s 64 -1.037063 3 O s 14 -1.011387 1 O s Vector 405 Occ=0.000000D+00 E= 7.446096D+00 MO Center= -3.0D-01, -7.8D-01, -1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 3.826210 2 N s 230 -2.295102 9 C s 14 -1.990141 1 O s 253 -1.980361 10 N s 149 1.819980 6 C s 10 -1.664321 1 O s 365 1.348724 14 O s 226 -1.285234 9 C s 307 1.174531 12 O s 43 -1.159269 2 N py Vector 406 Occ=0.000000D+00 E= 7.458561D+00 MO Center= 1.6D+00, 1.6D+00, 8.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 230 2.035620 9 C s 253 1.633140 10 N s 334 1.418285 13 C s 189 -1.409789 7 C d 2 231 -1.395888 9 C px 14 1.246664 1 O s 200 1.247337 8 O px 122 0.952170 5 C s 226 -0.913359 9 C s 68 -0.896328 3 O s Vector 407 Occ=0.000000D+00 E= 7.471365D+00 MO Center= -1.2D+00, 2.5D+00, 5.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 4.445293 11 O s 311 -4.084388 12 O s 260 3.160699 10 N pz 256 2.586263 10 N pz 280 2.253435 11 O s 258 1.991541 10 N px 254 1.629450 10 N px 253 -1.471981 10 N s 281 1.452765 11 O px 233 -1.381379 9 C pz Vector 408 Occ=0.000000D+00 E= 7.476197D+00 MO Center= -1.3D+00, -2.5D+00, -8.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -4.119649 3 O s 14 3.775536 1 O s 42 -2.756666 2 N px 38 -2.709503 2 N px 64 -2.223662 3 O s 92 2.183184 4 C px 43 1.904246 2 N py 65 -1.792769 3 O px 118 -1.791080 5 C s 39 1.695959 2 N py Vector 409 Occ=0.000000D+00 E= 7.652076D+00 MO Center= 2.2D+00, 1.9D+00, 9.8D-01, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 2.252804 6 C s 230 2.235716 9 C s 400 -2.187319 17 H s 174 2.031196 7 C py 200 2.029524 8 O px 149 -1.783369 6 C s 203 -1.447218 8 O s 231 -1.336519 9 C px 118 -1.308818 5 C s 340 -1.251911 13 C py Vector 410 Occ=0.000000D+00 E= 7.711897D+00 MO Center= -8.3D-01, 3.1D-01, -1.8D+00, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 420 2.175288 19 H s 95 2.088624 4 C s 365 1.926294 14 O s 334 -1.787319 13 C s 231 1.770785 9 C px 149 -1.569573 6 C s 363 -1.412113 14 O py 230 -1.297416 9 C s 362 1.217338 14 O px 341 1.086695 13 C pz Vector 411 Occ=0.000000D+00 E= 2.395402D+01 MO Center= 1.0D+00, -4.1D-01, 1.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.674421 4 C s 149 -1.411654 6 C s 83 1.053039 4 C s 110 1.032769 5 C s 137 1.014287 6 C s 41 -0.994602 2 N s 164 0.970537 7 C s 82 -0.965132 4 C s 109 -0.946574 5 C s 136 -0.930823 6 C s Vector 412 Occ=0.000000D+00 E= 2.419128D+01 MO Center= 1.1D-01, -3.4D-01, -2.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 326 1.623875 13 C s 334 1.610237 13 C s 325 -1.473848 13 C s 83 -0.988986 4 C s 82 0.898164 4 C s 137 0.890447 6 C s 149 -0.882587 6 C s 91 -0.853471 4 C s 335 0.831384 13 C px 136 -0.810193 6 C s Vector 413 Occ=0.000000D+00 E= 2.428588D+01 MO Center= 4.4D-01, 1.4D-01, 9.9D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 1.642142 9 C s 217 -1.486185 9 C s 110 -1.016367 5 C s 109 0.919738 5 C s 149 -0.907310 6 C s 222 -0.806704 9 C s 226 0.756467 9 C s 83 -0.742334 4 C s 173 0.694413 7 C px 82 0.670606 4 C s Vector 414 Occ=0.000000D+00 E= 2.430411D+01 MO Center= 8.5D-01, -4.8D-02, 1.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 164 1.305371 7 C s 163 -1.178245 7 C s 110 -1.169760 5 C s 109 1.058825 5 C s 218 -1.020294 9 C s 217 0.923658 9 C s 83 0.760702 4 C s 257 0.718516 10 N s 172 0.698168 7 C s 82 -0.688969 4 C s Vector 415 Occ=0.000000D+00 E= 2.435355D+01 MO Center= 1.5D+00, -6.2D-02, 3.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 164 -1.438001 7 C s 137 1.417042 6 C s 163 1.295745 7 C s 136 -1.281625 6 C s 83 0.757817 4 C s 82 -0.684332 4 C s 146 -0.684402 6 C px 174 0.665749 7 C py 168 0.661331 7 C s 141 -0.626522 6 C s Vector 416 Occ=0.000000D+00 E= 2.449267D+01 MO Center= 5.1D-01, -5.4D-01, -7.9D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 326 1.182150 13 C s 83 1.131425 4 C s 325 -1.059281 13 C s 82 -1.015744 4 C s 137 -1.004506 6 C s 110 -0.960955 5 C s 136 0.901609 6 C s 109 0.862855 5 C s 334 -0.813320 13 C s 218 0.720311 9 C s Vector 417 Occ=0.000000D+00 E= 3.582002D+01 MO Center= -5.9D-01, 2.1D+00, 8.2D-01, r^2= 9.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 245 -2.301378 10 N s 244 2.150554 10 N s 230 -1.091221 9 C s 95 0.663371 4 C s 249 0.592128 10 N s 228 0.588149 9 C py 232 0.587541 9 C py 340 0.582081 13 C py 227 -0.479977 9 C px 257 -0.469105 10 N s Vector 418 Occ=0.000000D+00 E= 3.585010D+01 MO Center= -7.4D-01, -2.5D+00, -7.2D-01, r^2= 9.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 -2.304288 2 N s 28 2.151032 2 N s 149 0.884308 6 C s 41 -0.801112 2 N s 93 -0.791599 4 C py 118 0.760075 5 C s 95 -0.744110 4 C s 33 0.627049 2 N s 92 -0.573292 4 C px 39 -0.503964 2 N py Vector 419 Occ=0.000000D+00 E= 5.022567D+01 MO Center= -9.4D-01, 1.5D+00, 6.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.628100 10 N s 272 1.501117 11 O s 271 -1.438202 11 O s 299 1.417814 12 O s 298 -1.358389 12 O s 56 0.761003 3 O s 55 -0.729059 3 O s 284 -0.705878 11 O s 41 0.676810 2 N s 2 0.662883 1 O s Vector 420 Occ=0.000000D+00 E= 5.023639D+01 MO Center= -1.0D+00, -1.9D+00, -4.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.933476 2 N s 2 1.512055 1 O s 56 1.463222 3 O s 1 -1.448297 1 O s 55 -1.401435 3 O s 257 -1.101999 10 N s 149 0.827119 6 C s 14 -0.775912 1 O s 95 -0.742136 4 C s 299 -0.743249 12 O s Vector 421 Occ=0.000000D+00 E= 5.027934D+01 MO Center= 2.0D+00, 1.9D+00, 9.3D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 -2.289822 8 O s 190 2.188463 8 O s 199 -1.049426 8 O s 174 0.905779 7 C py 145 0.900676 6 C s 118 -0.801686 5 C s 334 -0.671285 13 C s 173 0.577463 7 C px 226 0.562451 9 C s 146 -0.555512 6 C px Vector 422 Occ=0.000000D+00 E= 5.032942D+01 MO Center= -7.2D-01, 1.4D+00, -1.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 353 -1.587310 14 O s 352 1.517591 14 O s 299 -1.348924 12 O s 298 1.289200 12 O s 272 0.978550 11 O s 271 -0.935235 11 O s 334 0.924251 13 C s 361 -0.671188 14 O s 284 -0.520812 11 O s 311 0.487128 12 O s Vector 423 Occ=0.000000D+00 E= 5.034379D+01 MO Center= -9.3D-01, 1.1D+00, -4.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 353 -1.566470 14 O s 352 1.497144 14 O s 272 -1.258469 11 O s 271 1.202335 11 O s 299 1.045096 12 O s 298 -0.998483 12 O s 361 -0.686121 14 O s 2 -0.534037 1 O s 1 0.510220 1 O s 280 -0.496630 11 O s Vector 424 Occ=0.000000D+00 E= 5.035004D+01 MO Center= -1.1D+00, -2.6D+00, -8.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.631713 3 O s 2 -1.552182 1 O s 55 -1.558605 3 O s 1 1.482733 1 O s 14 0.619909 1 O s 64 0.613104 3 O s 353 0.613544 14 O s 68 -0.597164 3 O s 352 -0.586302 14 O s 10 -0.571049 1 O s center of mass -------------- x = -0.03186571 y = 0.01349045 z = 0.00547458 moments of inertia (a.u.) ------------------ 3497.760013565196 -213.772882874947 -388.508462160564 -213.772882874947 1881.954200927836 -897.833027670866 -388.508462160564 -897.833027670866 3991.374329431727 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -52.000000 -52.000000 103.000000 1 1 0 0 1.846953 0.276774 0.276774 1.293406 1 0 1 0 0.143282 -0.406489 -0.406489 0.956261 1 0 0 1 0.462134 -0.138521 -0.138521 0.739175 2 2 0 0 -61.858414 -351.925878 -351.925878 641.993342 2 1 1 0 -1.250068 -51.945093 -51.945093 102.640119 2 1 0 1 1.366286 -104.565988 -104.565988 210.498262 2 0 2 0 -91.414591 -755.691357 -755.691357 1419.968123 2 0 1 1 -11.639525 -229.892543 -229.892543 448.145561 2 0 0 2 -70.115886 -213.735447 -213.735447 357.355007 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 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: 428 number of shells: 184 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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: 911 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=pbe0 formula=C6H5N2O6 charge=-1 mult=1 charge = -1.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.308858 -6.660363 -1.831804 -0.010523 0.009512 -0.000179 2 N -1.392604 -4.664719 -1.370536 -0.005911 -0.008032 -0.002931 3 O -3.694541 -4.497406 -1.441322 0.012068 -0.006868 0.000429 4 C 0.062540 -2.481323 -0.720240 0.013409 0.008944 -0.001660 5 C 2.465869 -2.808644 0.117397 -0.013777 -0.015157 -0.004258 6 C 3.927055 -0.733267 0.936909 -0.001892 0.019534 0.005068 7 C 2.815336 1.616207 1.131293 0.013925 -0.012680 0.003799 8 O 4.147168 3.674164 1.890481 0.003559 0.000733 -0.001776 9 C 0.303629 2.005080 0.430636 0.001170 0.009036 -0.016349 10 N -1.114849 3.966363 1.559284 -0.000332 -0.005717 0.004850 11 O -2.835604 4.917649 0.295997 0.008732 0.005816 0.008230 12 O -0.733355 4.660458 3.740295 -0.010382 -0.000099 -0.003818 13 C -1.238760 0.014815 -0.879276 -0.008079 -0.003963 0.007950 14 O -1.606022 0.529088 -3.537191 -0.002516 0.005728 -0.001227 15 H 3.299757 -4.668617 0.191381 0.002575 0.002682 0.003065 16 H 5.896591 -1.042725 1.412467 -0.000068 -0.003093 0.000257 17 H 5.783309 3.105649 2.371343 -0.007431 0.001919 -0.003184 18 H -3.105577 -0.096148 -0.001491 0.000587 0.000061 0.000750 19 H -2.792819 1.880660 -3.587723 0.004884 -0.008356 0.000983 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.02 | 23.27 | ---------------------------------------- | WALL | 0.02 | 25.80 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 1 -791.75170275 -1.4D-02 0.01308 0.00359 0.06834 0.19022 268.6 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 1.22626 -0.01308 2 Stretch 2 3 1.22192 -0.01254 3 Stretch 2 4 1.43050 0.00735 4 Stretch 4 5 1.35791 -0.00528 5 Stretch 4 13 1.49200 0.00079 6 Stretch 5 6 1.41141 0.01045 7 Stretch 5 15 1.07936 -0.00128 8 Stretch 6 7 1.37929 -0.00940 9 Stretch 6 16 1.08462 0.00046 10 Stretch 7 8 1.35797 -0.00135 11 Stretch 7 9 1.39514 0.00423 12 Stretch 8 17 0.95125 -0.00822 13 Stretch 9 10 1.41327 0.00497 14 Stretch 9 13 1.50197 0.00303 15 Stretch 10 11 1.23672 -0.00851 16 Stretch 10 12 1.22789 -0.00532 17 Stretch 13 14 1.44572 -0.00058 18 Stretch 13 18 1.09321 -0.00021 19 Stretch 14 19 0.95219 -0.00952 20 Bend 1 2 3 121.50182 -0.00444 21 Bend 1 2 4 119.45358 0.00184 22 Bend 2 4 5 118.66272 -0.00026 23 Bend 2 4 13 116.93990 -0.00073 24 Bend 3 2 4 119.04370 0.00260 25 Bend 4 5 6 120.93974 -0.00099 26 Bend 4 5 15 120.73439 0.00284 27 Bend 4 13 9 110.11831 -0.00035 28 Bend 4 13 14 106.47367 -0.00092 29 Bend 4 13 18 110.21539 -0.00007 30 Bend 5 4 13 124.30586 0.00097 31 Bend 5 6 7 119.38275 0.00122 32 Bend 5 6 16 118.70101 -0.00220 33 Bend 6 5 15 118.32273 -0.00185 34 Bend 6 7 8 121.57259 0.00288 35 Bend 6 7 9 121.29727 0.00054 36 Bend 7 6 16 121.91398 0.00098 37 Bend 7 8 17 107.33066 -0.00081 38 Bend 7 9 10 120.13301 -0.00097 39 Bend 7 9 13 122.47495 -0.00117 40 Bend 8 7 9 117.05034 -0.00344 41 Bend 9 10 11 117.48720 0.00335 42 Bend 9 10 12 121.97683 0.00316 43 Bend 9 13 14 112.95761 0.00019 44 Bend 9 13 18 109.42827 0.00066 45 Bend 10 9 13 114.92094 0.00161 46 Bend 11 10 12 120.48920 -0.00647 47 Bend 13 14 19 104.91452 -0.00073 48 Bend 14 13 18 107.57833 0.00047 49 Torsion 1 2 4 5 -19.83038 -0.00133 50 Torsion 1 2 4 13 163.49710 -0.00084 51 Torsion 2 4 5 6 -175.90905 -0.00016 52 Torsion 2 4 5 15 3.43462 -0.00025 53 Torsion 2 4 13 9 166.53418 0.00091 54 Torsion 2 4 13 14 -70.67997 0.00035 55 Torsion 2 4 13 18 45.71156 0.00035 56 Torsion 3 2 4 5 159.82758 -0.00108 57 Torsion 3 2 4 13 -16.84495 -0.00059 58 Torsion 4 5 6 7 6.63959 0.00001 59 Torsion 4 5 6 16 -173.89717 0.00034 60 Torsion 4 13 9 7 13.59300 -0.00092 61 Torsion 4 13 9 10 -148.55869 0.00111 62 Torsion 4 13 14 19 165.71792 -0.00035 63 Torsion 5 4 13 9 -9.93097 0.00147 64 Torsion 5 4 13 14 112.85487 0.00091 65 Torsion 5 4 13 18 -130.75359 0.00092 66 Torsion 5 6 7 8 -179.44376 0.00140 67 Torsion 5 6 7 9 -2.78838 0.00074 68 Torsion 6 5 4 13 0.49953 -0.00074 69 Torsion 6 7 8 17 -5.68078 0.00013 70 Torsion 6 7 9 10 153.13213 -0.00159 71 Torsion 6 7 9 13 -8.12073 0.00011 72 Torsion 7 6 5 15 -172.71954 0.00007 73 Torsion 7 9 10 11 151.37373 -0.00268 74 Torsion 7 9 10 12 -31.10349 -0.00183 75 Torsion 7 9 13 14 -105.29829 0.00037 76 Torsion 7 9 13 18 134.88674 -0.00081 77 Torsion 8 7 6 16 1.11090 0.00108 78 Torsion 8 7 9 10 -30.06726 -0.00202 79 Torsion 8 7 9 13 168.67988 -0.00032 80 Torsion 9 7 6 16 177.76628 0.00042 81 Torsion 9 7 8 17 177.52803 0.00064 82 Torsion 9 13 14 19 -73.29783 -0.00130 83 Torsion 10 9 13 14 92.55002 0.00241 84 Torsion 10 9 13 18 -27.26495 0.00123 85 Torsion 11 10 9 13 -46.02215 -0.00471 86 Torsion 12 10 9 13 131.50064 -0.00387 87 Torsion 13 4 5 15 179.84320 -0.00083 88 Torsion 15 5 6 16 6.74369 0.00040 89 Torsion 18 13 14 19 47.57480 -0.00003 Restricting large step in mode 1 eval= 2.3D-02 step=-4.4D-01 new=-3.0D-01 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 27 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 27 5s4p2d O 6-311++G(2d,2p) 11 27 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 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: 428 number of shells: 184 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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: 911 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 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 8.38985E-07 Largest S eigenvalue : 9.47470E-06 !! The overlap matrix has 5 vectors deemed linearly dependent with eigenvalues: 8.39D-07 1.70D-06 2.64D-06 9.07D-06 9.47D-06 !! nbf/nmo/basis-name mismatch nbf= 428 nbf_file= 428 nmo= 423 nmo_file= 424 basis="ao basis" basis_file="ao basis" Either an incorrect movecs file was specified, or linear dependence has changed, or the basis name was changed. Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Load of old vectors failed. Forcing atomic density guess Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -785.79644839 Renormalizing density from 103.00 to 104 Non-variational initial energy ------------------------------ Total energy = -798.361977 1-e energy = -2950.123678 2-e energy = 1223.146609 HOMO = 0.008212 LUMO = 0.126411 Time after variat. SCF: 277.1 Time prior to 1st pass: 277.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62248746 Stack Space remaining (MW): 62.26 62256420 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -791.1556326292 -1.72D+03 1.40D-02 6.32D+00 284.3 d= 0,ls=0.0,diis 2 -790.1047696361 1.05D+00 8.58D-03 1.88D+01 291.5 d= 0,ls=0.0,diis 3 -791.7243282215 -1.62D+00 1.65D-03 3.41D-01 298.7 d= 0,ls=0.0,diis 4 -791.7375017202 -1.32D-02 9.11D-04 1.79D-01 306.2 d= 0,ls=0.0,diis 5 -791.7529206063 -1.54D-02 3.56D-04 2.93D-02 314.1 Resetting Diis d= 0,ls=0.0,diis 6 -791.7554862617 -2.57D-03 1.73D-04 2.80D-03 321.5 d= 0,ls=0.0,diis 7 -791.7557462392 -2.60D-04 1.03D-04 2.33D-04 328.9 d= 0,ls=0.0,diis 8 -791.7556638158 8.24D-05 6.05D-05 9.27D-04 336.1 d= 0,ls=0.0,diis 9 -791.7557721152 -1.08D-04 8.98D-06 2.59D-05 343.5 d= 0,ls=0.0,diis 10 -791.7557744716 -2.36D-06 2.52D-06 1.83D-06 351.0 d= 0,ls=0.0,diis 11 -791.7557746529 -1.81D-07 1.41D-06 7.08D-08 358.3 Total DFT energy = -791.755774652887 One electron energy = -2943.785240849296 Coulomb energy = 1322.599528976614 Exchange-Corr. energy = -99.185154442645 Nuclear repulsion energy = 928.615091662440 Numeric. integr. density = 104.000003943442 Total iterative time = 81.2s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.913292D+01 MO Center= 2.2D+00, 1.9D+00, 1.0D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.551690 8 O s 191 0.469515 8 O s Vector 2 Occ=2.000000D+00 E=-1.908417D+01 MO Center= -3.5D-01, 2.5D+00, 1.9D+00, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.551644 12 O s 299 0.469571 12 O s 257 -0.025987 10 N s Vector 3 Occ=2.000000D+00 E=-1.908306D+01 MO Center= -1.5D+00, 2.5D+00, 1.3D-01, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.551647 11 O s 272 0.469575 11 O s Vector 4 Occ=2.000000D+00 E=-1.908009D+01 MO Center= -2.0D+00, -2.4D+00, -7.5D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.551669 3 O s 56 0.469589 3 O s Vector 5 Occ=2.000000D+00 E=-1.907694D+01 MO Center= -1.3D-01, -3.5D+00, -9.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.551672 1 O s 2 0.469589 1 O s 41 -0.026294 2 N s Vector 6 Occ=2.000000D+00 E=-1.906539D+01 MO Center= -8.6D-01, 2.9D-01, -1.9D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 0.551692 14 O s 353 0.469536 14 O s Vector 7 Occ=2.000000D+00 E=-1.446706D+01 MO Center= -5.9D-01, 2.1D+00, 8.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 0.557903 10 N s 245 0.465572 10 N s Vector 8 Occ=2.000000D+00 E=-1.446495D+01 MO Center= -7.3D-01, -2.5D+00, -7.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.557912 2 N s 29 0.465545 2 N s Vector 9 Occ=2.000000D+00 E=-1.018236D+01 MO Center= 1.5D+00, 8.6D-01, 6.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.563351 7 C s 164 0.463079 7 C s 95 -0.027940 4 C s 149 0.025425 6 C s Vector 10 Occ=2.000000D+00 E=-1.015886D+01 MO Center= -6.5D-01, 1.2D-02, -4.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 0.563488 13 C s 326 0.463042 13 C s Vector 11 Occ=2.000000D+00 E=-1.012429D+01 MO Center= 3.2D-02, -1.3D+00, -3.8D-01, r^2= 3.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 0.562307 4 C s 83 0.462303 4 C s 109 0.032913 5 C s 110 0.027197 5 C s Vector 12 Occ=2.000000D+00 E=-1.011950D+01 MO Center= 1.6D-01, 1.1D+00, 2.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 0.563250 9 C s 218 0.463025 9 C s Vector 13 Occ=2.000000D+00 E=-1.011803D+01 MO Center= 1.3D+00, -1.5D+00, 5.3D-02, r^2= 3.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 0.562196 5 C s 110 0.462268 5 C s 82 -0.033049 4 C s 83 -0.027060 4 C s Vector 14 Occ=2.000000D+00 E=-1.009812D+01 MO Center= 2.1D+00, -3.9D-01, 4.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 0.563176 6 C s 137 0.463032 6 C s 95 -0.026831 4 C s 149 0.026390 6 C s Vector 15 Occ=2.000000D+00 E=-1.108785D+00 MO Center= -7.3D-01, 2.3D+00, 9.3D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.403126 10 N s 303 0.267819 12 O s 276 0.252944 11 O s 307 0.203357 12 O s 257 0.193500 10 N s 280 0.191007 11 O s 253 0.162583 10 N s 245 -0.143961 10 N s 284 -0.100383 11 O s 299 -0.095375 12 O s Vector 16 Occ=2.000000D+00 E=-1.106074D+00 MO Center= -8.9D-01, -2.7D+00, -7.7D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.403001 2 N s 60 0.266662 3 O s 6 0.255804 1 O s 41 0.212307 2 N s 64 0.200256 3 O s 10 0.194301 1 O s 37 0.157607 2 N s 29 -0.144073 2 N s 14 -0.101192 1 O s 68 -0.098916 3 O s Vector 17 Occ=2.000000D+00 E=-9.962548D-01 MO Center= 2.2D+00, 1.7D+00, 9.8D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 0.503217 8 O s 199 0.422103 8 O s 191 -0.176749 8 O s 168 0.172300 7 C s 190 -0.109830 8 O s 399 0.088805 17 H s 174 -0.082279 7 C py 197 -0.079910 8 O py 173 -0.079025 7 C px 226 -0.077229 9 C s Vector 18 Occ=2.000000D+00 E=-9.286440D-01 MO Center= -8.2D-01, 1.5D+00, 4.8D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 303 -0.318707 12 O s 276 0.314491 11 O s 280 0.266372 11 O s 307 -0.266918 12 O s 357 0.156128 14 O s 252 -0.155063 10 N pz 361 0.136005 14 O s 6 -0.126960 1 O s 60 0.114259 3 O s 299 0.111414 12 O s Vector 19 Occ=2.000000D+00 E=-9.261036D-01 MO Center= -8.9D-01, -2.0D+00, -5.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.333217 1 O s 60 -0.323950 3 O s 10 0.286392 1 O s 64 -0.278615 3 O s 34 0.160222 2 N px 276 0.143005 11 O s 303 -0.137470 12 O s 280 0.121623 11 O s 2 -0.116837 1 O s 307 -0.115752 12 O s Vector 20 Occ=2.000000D+00 E=-9.132481D-01 MO Center= -9.1D-01, 3.4D-01, -1.4D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 357 0.468778 14 O s 361 0.398747 14 O s 353 -0.164858 14 O s 330 0.162860 13 C s 276 -0.113874 11 O s 352 -0.102470 14 O s 60 -0.093976 3 O s 280 -0.093833 11 O s 365 -0.085230 14 O s 419 0.085524 19 H s Vector 21 Occ=2.000000D+00 E=-7.692127D-01 MO Center= 5.3D-01, -2.2D-01, 3.6D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.214795 4 C s 114 0.207452 5 C s 222 0.201901 9 C s 95 0.199433 4 C s 141 0.169707 6 C s 149 -0.166010 6 C s 168 0.164944 7 C s 41 -0.162644 2 N s 226 0.151014 9 C s 91 0.148964 4 C s Vector 22 Occ=2.000000D+00 E=-7.162095D-01 MO Center= 2.4D-02, 1.2D-01, 1.6D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 222 0.259657 9 C s 257 -0.226068 10 N s 87 -0.218420 4 C s 41 0.203444 2 N s 226 0.163250 9 C s 114 -0.159506 5 C s 253 0.136434 10 N s 280 -0.127781 11 O s 276 -0.125879 11 O s 303 -0.121618 12 O s Vector 23 Occ=2.000000D+00 E=-6.765072D-01 MO Center= 7.1D-01, -5.0D-01, 9.0D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.282905 6 C s 145 0.160689 6 C s 87 -0.155994 4 C s 168 0.154188 7 C s 37 -0.140887 2 N s 114 0.135870 5 C s 41 0.125797 2 N s 330 -0.117681 13 C s 33 -0.115147 2 N s 60 0.112393 3 O s Vector 24 Occ=2.000000D+00 E=-5.899010D-01 MO Center= -2.8D-01, 1.6D-01, -1.3D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.301673 13 C s 249 -0.183666 10 N s 253 -0.184519 10 N s 334 0.181638 13 C s 149 -0.146869 6 C s 114 -0.143563 5 C s 307 0.140304 12 O s 303 0.131594 12 O s 95 0.125151 4 C s 224 -0.119470 9 C py Vector 25 Occ=2.000000D+00 E=-5.862882D-01 MO Center= 7.8D-01, -4.8D-02, 2.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 168 0.283202 7 C s 114 -0.208262 5 C s 172 0.187667 7 C s 33 0.166283 2 N s 37 0.163072 2 N s 64 -0.125924 3 O s 196 -0.126447 8 O px 60 -0.120464 3 O s 95 0.120440 4 C s 149 -0.117281 6 C s Vector 26 Occ=2.000000D+00 E=-5.281033D-01 MO Center= 1.1D+00, -1.0D-01, 3.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.232967 6 C s 145 0.213356 6 C s 114 -0.176170 5 C s 118 -0.156082 5 C s 33 0.133901 2 N s 196 0.129368 8 O px 37 0.127182 2 N s 64 -0.124082 3 O s 170 -0.122114 7 C py 60 -0.116814 3 O s Vector 27 Occ=2.000000D+00 E=-4.688334D-01 MO Center= 3.9D-01, 6.8D-01, 2.8D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 0.167193 8 O px 222 0.166617 9 C s 249 -0.159369 10 N s 307 0.155621 12 O s 253 -0.150135 10 N s 280 0.148459 11 O s 226 0.142411 9 C s 10 -0.139885 1 O s 303 0.137340 12 O s 33 0.128394 2 N s Vector 28 Occ=2.000000D+00 E=-4.546049D-01 MO Center= 4.9D-01, 6.1D-01, 4.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.188423 12 O s 303 0.156273 12 O s 249 -0.150575 10 N s 196 -0.136716 8 O px 280 0.135650 11 O s 253 -0.128507 10 N s 276 0.118756 11 O s 87 -0.115283 4 C s 91 -0.112471 4 C s 334 0.112031 13 C s Vector 29 Occ=2.000000D+00 E=-4.373763D-01 MO Center= -6.0D-01, -1.2D+00, -3.5D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.328678 6 C s 95 0.312504 4 C s 64 -0.224703 3 O s 10 -0.198124 1 O s 60 -0.190674 3 O s 6 -0.166448 1 O s 33 0.163714 2 N s 37 0.148145 2 N s 61 0.139000 3 O px 35 -0.118824 2 N py Vector 30 Occ=2.000000D+00 E=-4.231601D-01 MO Center= -2.4D-01, 3.2D-01, 1.0D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.165390 10 N px 280 0.132332 11 O s 10 0.118373 1 O s 35 0.106568 2 N py 246 0.105869 10 N px 276 0.103775 11 O s 6 0.098488 1 O s 36 -0.097426 2 N pz 340 -0.094418 13 C py 254 0.090124 10 N px Vector 31 Occ=2.000000D+00 E=-4.022679D-01 MO Center= -8.7D-02, -7.2D-01, -4.9D-03, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.228364 4 C s 149 -0.212025 6 C s 36 -0.203335 2 N pz 32 -0.128976 2 N pz 251 -0.129196 10 N py 307 0.128452 12 O s 40 -0.121810 2 N pz 63 -0.110803 3 O pz 10 -0.108148 1 O s 169 0.108610 7 C px Vector 32 Occ=2.000000D+00 E=-3.979915D-01 MO Center= -5.2D-01, 7.5D-01, 4.4D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.208984 6 C s 95 0.205010 4 C s 252 -0.198101 10 N pz 307 0.166183 12 O s 36 0.146735 2 N pz 277 0.138851 11 O px 303 0.132945 12 O s 305 0.127420 12 O py 248 -0.126515 10 N pz 232 0.122166 9 C py Vector 33 Occ=2.000000D+00 E=-3.940042D-01 MO Center= -4.8D-01, -2.0D-01, -1.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.183025 11 O s 250 0.147908 10 N px 64 -0.145489 3 O s 276 0.138056 11 O s 34 -0.130282 2 N px 60 -0.115132 3 O s 87 0.115515 4 C s 332 -0.110347 13 C py 61 0.105355 3 O px 279 -0.103734 11 O pz Vector 34 Occ=2.000000D+00 E=-3.857374D-01 MO Center= -7.6D-01, -3.8D-01, -1.9D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.193560 1 O s 64 -0.171282 3 O s 280 -0.168023 11 O s 307 0.163914 12 O s 6 0.143408 1 O s 61 0.134170 3 O px 149 0.132347 6 C s 252 -0.131729 10 N pz 8 -0.129677 1 O py 34 -0.129727 2 N px Vector 35 Occ=2.000000D+00 E=-3.758119D-01 MO Center= -7.5D-01, -5.6D-02, -5.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 0.145524 14 O px 361 0.130018 14 O s 251 -0.128066 10 N py 359 -0.127457 14 O py 420 -0.125881 19 H s 36 0.124605 2 N pz 333 -0.123961 13 C pz 250 -0.103632 10 N px 362 0.103559 14 O px 354 0.099237 14 O px Vector 36 Occ=2.000000D+00 E=-3.623228D-01 MO Center= 4.9D-01, -4.4D-01, 1.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 0.158879 8 O s 116 0.150770 5 C py 197 0.150867 8 O py 64 0.145586 3 O s 61 -0.131710 3 O px 380 -0.128720 15 H s 34 0.121083 2 N px 195 0.113591 8 O s 201 0.113930 8 O py 95 -0.108377 4 C s Vector 37 Occ=2.000000D+00 E=-3.434416D-01 MO Center= 7.2D-01, 1.4D-01, 5.9D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 331 0.179426 13 C px 142 0.175797 6 C px 390 0.157524 16 H s 138 0.120834 6 C px 327 0.118102 13 C px 389 0.109936 16 H s 410 -0.107048 18 H s 168 -0.104969 7 C s 198 -0.097798 8 O pz 146 0.096483 6 C px Vector 38 Occ=2.000000D+00 E=-3.256822D-01 MO Center= 1.0D+00, 3.3D-01, 2.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.161460 8 O pz 202 0.139133 8 O pz 332 -0.122400 13 C py 142 0.117711 6 C px 199 -0.115714 8 O s 116 -0.111414 5 C py 390 0.108651 16 H s 194 0.107849 8 O pz 360 -0.107735 14 O pz 171 0.105800 7 C pz Vector 39 Occ=2.000000D+00 E=-3.070001D-01 MO Center= 1.1D+00, 8.9D-01, 4.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.415693 4 C s 149 -0.412921 6 C s 198 -0.232814 8 O pz 202 -0.206200 8 O pz 233 0.183263 9 C pz 171 -0.157443 7 C pz 194 -0.155283 8 O pz 196 0.146295 8 O px 232 0.144876 9 C py 178 -0.139217 7 C py Vector 40 Occ=2.000000D+00 E=-2.922339D-01 MO Center= 1.2D+00, 1.7D-01, 2.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 197 0.222506 8 O py 201 0.176752 8 O py 115 -0.156355 5 C px 193 0.150344 8 O py 199 0.134651 8 O s 88 0.119990 4 C px 142 0.118460 6 C px 390 0.115537 16 H s 111 -0.109281 5 C px 360 0.109468 14 O pz Vector 41 Occ=2.000000D+00 E=-2.686444D-01 MO Center= 9.7D-01, 2.6D-01, -5.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.249631 4 C s 149 -0.242824 6 C s 197 -0.179510 8 O py 360 0.164734 14 O pz 170 0.148734 7 C py 199 -0.148339 8 O s 201 -0.148459 8 O py 116 0.141626 5 C py 364 0.138288 14 O pz 143 -0.134972 6 C py Vector 42 Occ=2.000000D+00 E=-2.383362D-01 MO Center= -3.6D-01, -4.0D-03, -7.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 361 0.217600 14 O s 359 -0.174219 14 O py 95 -0.153294 4 C s 360 -0.148497 14 O pz 363 -0.144504 14 O py 357 0.142177 14 O s 149 0.132004 6 C s 420 -0.131269 19 H s 257 0.129559 10 N s 364 -0.127356 14 O pz Vector 43 Occ=2.000000D+00 E=-2.146850D-01 MO Center= 1.0D+00, -5.4D-01, 8.5D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.213549 5 C pz 144 0.174061 6 C pz 198 -0.164606 8 O pz 121 0.157956 5 C pz 202 -0.150084 8 O pz 113 0.133865 5 C pz 148 0.132756 6 C pz 90 0.129677 4 C pz 140 0.109889 6 C pz 194 -0.110156 8 O pz Vector 44 Occ=2.000000D+00 E=-1.857323D-01 MO Center= -7.9D-01, 1.4D+00, 4.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 0.260219 10 N s 278 0.194489 11 O py 282 0.178426 11 O py 304 -0.167997 12 O px 305 0.163473 12 O py 308 -0.157795 12 O px 284 -0.145178 11 O s 309 0.145321 12 O py 274 0.134257 11 O py 283 0.120396 11 O pz Vector 45 Occ=2.000000D+00 E=-1.836505D-01 MO Center= -8.7D-01, -6.2D-01, -2.2D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.237696 2 N s 62 -0.176648 3 O py 278 -0.169248 11 O py 66 -0.167992 3 O py 282 -0.160140 11 O py 7 -0.152600 1 O px 11 -0.150814 1 O px 305 0.137590 12 O py 8 -0.126662 1 O py 309 0.126095 12 O py Vector 46 Occ=2.000000D+00 E=-1.800554D-01 MO Center= -9.5D-01, -5.4D-01, -1.1D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.348535 4 C s 149 -0.339066 6 C s 9 -0.228621 1 O pz 13 -0.208252 1 O pz 63 0.198471 3 O pz 67 0.180227 3 O pz 278 0.173230 11 O py 282 0.161505 11 O py 5 -0.154096 1 O pz 59 0.132999 3 O pz Vector 47 Occ=2.000000D+00 E=-1.778567D-01 MO Center= -9.0D-01, -7.4D-01, -2.2D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.260180 6 C s 95 -0.251625 4 C s 41 0.240335 2 N s 63 -0.204734 3 O pz 67 -0.186994 3 O pz 279 -0.154742 11 O pz 8 -0.153376 1 O py 231 -0.148399 9 C px 283 -0.146285 11 O pz 305 -0.142532 12 O py Vector 48 Occ=2.000000D+00 E=-1.677211D-01 MO Center= -6.9D-01, 1.2D+00, 7.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 0.270229 12 O px 308 0.246189 12 O px 279 0.190550 11 O pz 300 0.183296 12 O px 62 -0.173140 3 O py 283 0.168107 11 O pz 66 -0.162443 3 O py 275 0.130902 11 O pz 305 -0.130935 12 O py 309 -0.130499 12 O py Vector 49 Occ=2.000000D+00 E=-1.643297D-01 MO Center= -9.6D-01, -5.7D-02, -9.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.253287 4 C s 149 -0.232245 6 C s 358 -0.221879 14 O px 362 -0.208077 14 O px 359 -0.204237 14 O py 363 -0.195231 14 O py 62 -0.171284 3 O py 66 -0.153480 3 O py 354 -0.149983 14 O px 279 -0.144060 11 O pz Vector 50 Occ=2.000000D+00 E=-1.562602D-01 MO Center= -7.9D-01, -1.7D+00, -7.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.332590 6 C s 95 0.312515 4 C s 7 -0.260506 1 O px 11 -0.238926 1 O px 62 0.225269 3 O py 66 0.215666 3 O py 3 -0.177990 1 O px 58 0.153112 3 O py 358 -0.142378 14 O px 362 -0.140546 14 O px Vector 51 Occ=2.000000D+00 E=-1.270069D-01 MO Center= 5.0D-01, 3.1D-01, 2.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -0.192109 10 N s 225 0.181749 9 C pz 198 -0.165945 8 O pz 171 0.158592 7 C pz 202 -0.158440 8 O pz 90 -0.156523 4 C pz 231 -0.147636 9 C px 175 0.143176 7 C pz 94 -0.130919 4 C pz 117 -0.118186 5 C pz Vector 52 Occ=2.000000D+00 E=-7.449264D-02 MO Center= 3.9D-01, -1.5D-01, 5.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 148 0.216729 6 C pz 144 0.204232 6 C pz 94 -0.188952 4 C pz 90 -0.186902 4 C pz 225 -0.171584 9 C pz 229 -0.147614 9 C pz 152 0.142737 6 C pz 140 0.130777 6 C pz 412 0.120992 18 H s 86 -0.118837 4 C pz Vector 53 Occ=0.000000D+00 E= 4.919850D-02 MO Center= -6.5D-02, -1.3D-01, 2.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 260 -0.299848 10 N pz 233 0.289265 9 C pz 311 0.256874 12 O s 125 -0.230576 5 C pz 175 0.218717 7 C pz 40 0.209643 2 N pz 341 -0.201188 13 C pz 121 -0.188429 5 C pz 257 -0.189166 10 N s 36 0.187181 2 N pz Vector 54 Occ=0.000000D+00 E= 8.222131D-02 MO Center= 4.2D+00, 5.5D-01, 1.3D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.898197 4 C s 392 -3.836495 16 H s 150 3.393121 6 C px 149 -2.078004 6 C s 231 1.663888 9 C px 402 -1.367876 17 H s 96 1.277252 4 C px 176 1.273541 7 C s 230 1.000798 9 C s 340 0.979866 13 C py Vector 55 Occ=0.000000D+00 E= 8.697343D-02 MO Center= -1.1D-01, -1.0D-01, 1.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 1.092963 16 H s 149 -0.726535 6 C s 150 -0.675377 6 C px 340 0.528646 13 C py 412 0.481823 18 H s 152 -0.436617 6 C pz 231 -0.435361 9 C px 382 0.436136 15 H s 257 -0.411415 10 N s 122 -0.356935 5 C s Vector 56 Occ=0.000000D+00 E= 1.100904D-01 MO Center= 3.4D+00, -1.3D+00, 8.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 3.868048 15 H s 392 3.549353 16 H s 124 2.864244 5 C py 150 -2.646684 6 C px 402 -2.420343 17 H s 178 1.932424 7 C py 177 1.922319 7 C px 122 -1.515127 5 C s 230 -1.455359 9 C s 96 -1.244377 4 C px Vector 57 Occ=0.000000D+00 E= 1.233967D-01 MO Center= -2.0D+00, 9.5D-01, -1.5D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 3.180307 18 H s 392 -2.253512 16 H s 422 2.259950 19 H s 339 2.157646 13 C px 338 -1.852453 13 C s 150 1.786970 6 C px 231 1.465689 9 C px 233 1.403595 9 C pz 365 1.201132 14 O s 340 -1.026357 13 C py Vector 58 Occ=0.000000D+00 E= 1.374367D-01 MO Center= 1.8D+00, -1.0D+00, 3.4D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 7.236386 16 H s 382 -6.480943 15 H s 124 -4.902796 5 C py 150 -4.615222 6 C px 123 2.403198 5 C px 149 -2.340928 6 C s 412 -2.158660 18 H s 402 -2.111309 17 H s 151 1.731969 6 C py 341 1.701018 13 C pz Vector 59 Occ=0.000000D+00 E= 1.458102D-01 MO Center= -4.6D-01, -3.9D-01, 4.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 5.604734 18 H s 382 -4.216894 15 H s 339 3.255171 13 C px 124 -2.755193 5 C py 392 2.546559 16 H s 149 -2.393277 6 C s 341 -2.263972 13 C pz 123 1.591654 5 C px 422 -1.441470 19 H s 98 1.424027 4 C pz Vector 60 Occ=0.000000D+00 E= 1.558687D-01 MO Center= 5.1D-01, -8.7D-02, 1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 3.268258 16 H s 150 -2.962119 6 C px 257 -2.911799 10 N s 339 2.363349 13 C px 231 -2.332433 9 C px 177 2.232943 7 C px 412 2.172217 18 H s 232 1.982233 9 C py 382 -1.982974 15 H s 98 1.883447 4 C pz Vector 61 Occ=0.000000D+00 E= 1.716397D-01 MO Center= 1.2D+00, 9.0D-02, -6.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.514025 10 N s 231 5.309264 9 C px 149 -4.111542 6 C s 150 3.756174 6 C px 41 3.616565 2 N s 392 -2.870668 16 H s 178 -2.615481 7 C py 97 2.296690 4 C py 96 2.257400 4 C px 177 -2.186227 7 C px Vector 62 Occ=0.000000D+00 E= 1.746266D-01 MO Center= 4.8D-01, 5.9D-01, 4.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 231 3.270156 9 C px 150 2.682586 6 C px 177 -2.575458 7 C px 257 2.430910 10 N s 178 -2.242816 7 C py 232 -2.186464 9 C py 97 -2.166719 4 C py 260 -1.966283 10 N pz 392 -1.889559 16 H s 402 1.810567 17 H s Vector 63 Occ=0.000000D+00 E= 1.801108D-01 MO Center= 8.8D-01, 1.2D-02, 5.8D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.826080 6 C s 41 -5.143331 2 N s 232 -4.599821 9 C py 97 -3.697870 4 C py 95 -3.620932 4 C s 178 3.063251 7 C py 233 -2.295772 9 C pz 402 -2.114405 17 H s 122 2.093084 5 C s 203 -1.962479 8 O s Vector 64 Occ=0.000000D+00 E= 1.864555D-01 MO Center= 2.9D+00, 7.8D-02, 6.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 23.251823 4 C s 149 -21.285850 6 C s 150 11.048056 6 C px 231 8.185656 9 C px 392 -7.976092 16 H s 96 7.089368 4 C px 97 6.781127 4 C py 178 -5.579634 7 C py 340 5.355661 13 C py 41 5.053307 2 N s Vector 65 Occ=0.000000D+00 E= 1.976548D-01 MO Center= 1.4D+00, -1.1D+00, -3.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.883717 6 C s 95 -2.592531 4 C s 392 -2.151519 16 H s 232 -2.024742 9 C py 125 -1.804895 5 C pz 150 1.758347 6 C px 178 1.683695 7 C py 177 -1.481322 7 C px 97 -1.401395 4 C py 122 1.342294 5 C s Vector 66 Occ=0.000000D+00 E= 2.066799D-01 MO Center= 1.0D+00, 2.2D-02, 3.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 6.036462 9 C py 149 -5.203375 6 C s 95 4.651266 4 C s 257 -4.033830 10 N s 178 -3.558726 7 C py 179 -2.540871 7 C pz 14 -2.216143 1 O s 41 1.930683 2 N s 365 1.921886 14 O s 124 1.777385 5 C py Vector 67 Occ=0.000000D+00 E= 2.111053D-01 MO Center= 1.8D+00, -1.1D+00, 8.9D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 6.199474 6 C px 392 -5.681988 16 H s 382 -4.784669 15 H s 95 4.303324 4 C s 124 -4.047565 5 C py 177 -3.793070 7 C px 340 -3.772879 13 C py 231 3.200607 9 C px 230 3.092556 9 C s 233 2.840452 9 C pz Vector 68 Occ=0.000000D+00 E= 2.118193D-01 MO Center= 3.0D-01, 1.1D+00, 2.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 177 3.618293 7 C px 150 -2.811587 6 C px 412 2.454406 18 H s 178 2.283408 7 C py 149 -2.166010 6 C s 284 2.176274 11 O s 311 2.011328 12 O s 203 -1.901460 8 O s 230 -1.900937 9 C s 259 -1.870183 10 N py Vector 69 Occ=0.000000D+00 E= 2.187477D-01 MO Center= 5.9D-01, -5.1D-02, 4.0D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.890295 4 C s 149 -19.561663 6 C s 178 -10.110876 7 C py 41 -6.559532 2 N s 340 5.382155 13 C py 123 4.951068 5 C px 257 -4.598453 10 N s 230 4.181390 9 C s 150 4.114748 6 C px 233 4.097828 9 C pz Vector 70 Occ=0.000000D+00 E= 2.289477D-01 MO Center= -9.4D-01, 4.3D-01, -2.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.310028 4 C s 339 -7.467437 13 C px 149 -6.494996 6 C s 412 -5.836445 18 H s 340 3.473073 13 C py 178 -3.362710 7 C py 233 -2.831548 9 C pz 176 2.485769 7 C s 338 2.475244 13 C s 230 2.320089 9 C s Vector 71 Occ=0.000000D+00 E= 2.339585D-01 MO Center= 3.9D-01, -4.7D-01, -6.4D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 179 4.367810 7 C pz 233 -4.333354 9 C pz 257 3.932200 10 N s 339 -3.574000 13 C px 231 3.426745 9 C px 412 -3.358920 18 H s 98 2.766738 4 C pz 178 2.707264 7 C py 124 2.582545 5 C py 232 -2.453647 9 C py Vector 72 Occ=0.000000D+00 E= 2.433857D-01 MO Center= 5.7D-02, 6.9D-01, -5.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.890848 6 C s 412 -5.526085 18 H s 95 -5.370264 4 C s 232 -5.167306 9 C py 284 -4.891600 11 O s 178 4.815125 7 C py 339 -4.665203 13 C px 233 4.380263 9 C pz 260 -4.359274 10 N pz 179 -3.235887 7 C pz Vector 73 Occ=0.000000D+00 E= 2.479821D-01 MO Center= 8.3D-01, -7.8D-01, 2.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.836906 6 C s 95 -10.505946 4 C s 123 -8.386452 5 C px 124 7.677424 5 C py 178 7.551269 7 C py 150 7.471874 6 C px 232 -7.482951 9 C py 392 -7.059870 16 H s 97 -6.583224 4 C py 382 6.017407 15 H s Vector 74 Occ=0.000000D+00 E= 2.505563D-01 MO Center= 4.3D-01, -2.1D-01, 2.1D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -36.220239 6 C s 95 34.080685 4 C s 177 10.630669 7 C px 178 -9.231410 7 C py 231 9.238827 9 C px 123 8.707373 5 C px 340 7.662497 13 C py 176 6.158829 7 C s 122 -5.631264 5 C s 125 4.538581 5 C pz Vector 75 Occ=0.000000D+00 E= 2.531932D-01 MO Center= 6.6D-01, -5.7D-01, 2.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -9.069784 4 C s 41 8.262422 2 N s 124 -7.255461 5 C py 149 6.400780 6 C s 382 -5.164734 15 H s 257 4.533389 10 N s 340 -4.539844 13 C py 151 4.478719 6 C py 233 -3.843049 9 C pz 68 -3.287270 3 O s Vector 76 Occ=0.000000D+00 E= 2.568533D-01 MO Center= -3.3D-01, -5.0D-01, 1.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 17.610839 4 C s 149 -17.355520 6 C s 178 -6.368398 7 C py 257 6.399366 10 N s 341 -5.817892 13 C pz 41 -5.057380 2 N s 14 4.790994 1 O s 340 4.793559 13 C py 177 4.653187 7 C px 311 -4.432297 12 O s Vector 77 Occ=0.000000D+00 E= 2.607572D-01 MO Center= 3.4D-01, -1.8D-01, -5.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 18.777509 6 C s 95 -16.951783 4 C s 177 -11.422469 7 C px 340 -10.162304 13 C py 123 -7.337932 5 C px 150 5.380138 6 C px 392 -4.770720 16 H s 232 4.327923 9 C py 41 -4.009963 2 N s 14 3.821957 1 O s Vector 78 Occ=0.000000D+00 E= 2.674458D-01 MO Center= 6.5D-01, -6.6D-01, 2.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 11.975048 9 C pz 341 -10.272012 13 C pz 98 10.095592 4 C pz 179 -8.573784 7 C pz 149 -6.509003 6 C s 152 6.507660 6 C pz 125 -6.155928 5 C pz 95 5.874044 4 C s 123 5.112027 5 C px 41 5.055796 2 N s Vector 79 Occ=0.000000D+00 E= 2.742855D-01 MO Center= 1.3D+00, -1.3D+00, 1.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 24.616232 4 C s 149 -23.583224 6 C s 178 -10.237345 7 C py 124 7.127502 5 C py 382 7.155454 15 H s 150 6.928497 6 C px 392 -6.864105 16 H s 232 6.704171 9 C py 231 6.091455 9 C px 122 -5.250156 5 C s Vector 80 Occ=0.000000D+00 E= 2.879014D-01 MO Center= -1.1D-01, 3.7D-01, 2.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.243744 10 N s 311 -6.172528 12 O s 260 5.035810 10 N pz 341 4.715907 13 C pz 412 -3.971674 18 H s 233 -3.832481 9 C pz 177 3.033779 7 C px 124 2.962452 5 C py 365 2.324289 14 O s 422 2.258265 19 H s Vector 81 Occ=0.000000D+00 E= 2.902775D-01 MO Center= -2.4D-01, 9.1D-01, 2.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 26.434971 4 C s 149 -26.038288 6 C s 178 -11.921515 7 C py 231 10.730999 9 C px 150 9.535906 6 C px 340 8.553674 13 C py 96 8.354043 4 C px 284 7.322347 11 O s 232 6.635221 9 C py 260 6.054995 10 N pz Vector 82 Occ=0.000000D+00 E= 2.974417D-01 MO Center= 4.5D-01, -4.8D-01, -3.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.922931 4 C s 149 -14.438190 6 C s 340 8.242166 13 C py 14 7.427685 1 O s 42 -7.288812 2 N px 177 7.091383 7 C px 257 -6.285334 10 N s 68 -5.203728 3 O s 43 4.599617 2 N py 41 -4.322416 2 N s Vector 83 Occ=0.000000D+00 E= 3.058961D-01 MO Center= -3.2D-01, -4.5D-01, -1.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -71.763196 6 C s 95 68.879659 4 C s 178 -23.968790 7 C py 231 23.740194 9 C px 123 15.537214 5 C px 177 14.212217 7 C px 232 12.651978 9 C py 122 -12.460421 5 C s 176 12.144150 7 C s 41 -11.481177 2 N s Vector 84 Occ=0.000000D+00 E= 3.129100D-01 MO Center= 3.9D-01, 2.6D-01, -3.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 12.488245 10 N s 231 9.884722 9 C px 232 -9.366060 9 C py 150 7.257853 6 C px 177 -6.324337 7 C px 284 -6.040672 11 O s 258 -4.838381 10 N px 42 -4.685282 2 N px 68 -4.699065 3 O s 123 -4.473640 5 C px Vector 85 Occ=0.000000D+00 E= 3.207372D-01 MO Center= 5.7D-01, -2.9D-01, 2.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 20.426498 6 C s 95 -16.966937 4 C s 233 -6.963870 9 C pz 257 6.206093 10 N s 41 -6.172566 2 N s 340 -5.614501 13 C py 96 -5.392537 4 C px 232 -4.560183 9 C py 124 -4.251475 5 C py 231 -4.081568 9 C px Vector 86 Occ=0.000000D+00 E= 3.310292D-01 MO Center= 1.9D-01, -1.1D+00, -1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 18.172820 2 N s 97 14.188194 4 C py 96 6.588071 4 C px 124 -6.290478 5 C py 14 -5.416770 1 O s 149 -5.418434 6 C s 177 3.970100 7 C px 43 -3.898472 2 N py 68 -3.544314 3 O s 95 3.482308 4 C s Vector 87 Occ=0.000000D+00 E= 3.357034D-01 MO Center= -6.0D-01, -2.8D-01, 3.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.773182 6 C s 257 -4.598920 10 N s 41 -3.805871 2 N s 97 -3.366278 4 C py 122 3.129310 5 C s 412 -2.979292 18 H s 231 -2.869486 9 C px 95 -2.500760 4 C s 178 2.460334 7 C py 338 2.204674 13 C s Vector 88 Occ=0.000000D+00 E= 3.399640D-01 MO Center= 3.1D-01, -4.5D-01, -2.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -28.736035 6 C s 95 28.444150 4 C s 97 10.040766 4 C py 178 -9.110429 7 C py 232 8.452170 9 C py 150 7.845490 6 C px 233 6.508115 9 C pz 96 6.411569 4 C px 231 6.232190 9 C px 177 6.169934 7 C px Vector 89 Occ=0.000000D+00 E= 3.519736D-01 MO Center= 3.8D-02, 7.7D-01, -1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 12.370646 10 N s 41 -7.890699 2 N s 232 -7.867561 9 C py 97 -5.511441 4 C py 95 -5.190998 4 C s 149 4.726311 6 C s 14 3.829925 1 O s 124 -3.836238 5 C py 231 3.812070 9 C px 284 -3.571899 11 O s Vector 90 Occ=0.000000D+00 E= 3.525279D-01 MO Center= 8.8D-02, 2.6D-01, 2.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.579059 4 C s 149 -10.862516 6 C s 257 -10.487121 10 N s 232 6.646441 9 C py 233 5.826480 9 C pz 150 5.720275 6 C px 178 -5.410728 7 C py 97 4.605626 4 C py 41 4.373854 2 N s 96 4.237242 4 C px Vector 91 Occ=0.000000D+00 E= 3.595255D-01 MO Center= -2.6D-01, 2.8D-01, -3.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 24.585360 4 C s 149 -22.814394 6 C s 340 11.588762 13 C py 231 7.937151 9 C px 178 -7.458148 7 C py 176 5.761966 7 C s 41 -5.654621 2 N s 150 5.071462 6 C px 42 -4.866582 2 N px 341 4.844548 13 C pz Vector 92 Occ=0.000000D+00 E= 3.686713D-01 MO Center= -1.7D-01, -9.9D-01, -5.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 24.874742 6 C s 95 -22.167883 4 C s 41 -13.356998 2 N s 96 -9.586201 4 C px 231 -9.552257 9 C px 97 -9.324493 4 C py 150 -9.100573 6 C px 98 -7.335522 4 C pz 178 6.332401 7 C py 68 5.455403 3 O s Vector 93 Occ=0.000000D+00 E= 3.708309D-01 MO Center= -3.7D-01, 2.6D-01, 1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.266210 6 C s 95 -6.495406 4 C s 231 -4.363981 9 C px 98 3.689680 4 C pz 284 3.494842 11 O s 340 -3.394337 13 C py 125 -3.258149 5 C pz 232 3.158265 9 C py 258 2.943698 10 N px 341 -2.634337 13 C pz Vector 94 Occ=0.000000D+00 E= 3.779799D-01 MO Center= 2.0D-01, 9.5D-01, -3.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 231 7.549153 9 C px 340 -7.585729 13 C py 177 -7.030458 7 C px 95 -6.721857 4 C s 341 5.252130 13 C pz 258 -4.493224 10 N px 149 3.361541 6 C s 98 -3.150225 4 C pz 124 -3.112347 5 C py 257 3.043055 10 N s Vector 95 Occ=0.000000D+00 E= 3.803008D-01 MO Center= -9.4D-02, -1.0D-01, -1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.688044 10 N s 41 7.233274 2 N s 150 -6.589271 6 C px 177 3.772693 7 C px 42 3.682699 2 N px 392 3.409512 16 H s 233 -3.249706 9 C pz 95 -2.945299 4 C s 123 2.930225 5 C px 14 -2.814411 1 O s Vector 96 Occ=0.000000D+00 E= 3.875514D-01 MO Center= 5.9D-01, 8.8D-01, 3.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 16.518646 6 C s 95 -13.675955 4 C s 178 9.042878 7 C py 340 -6.321994 13 C py 177 -5.632610 7 C px 257 -5.533436 10 N s 123 -4.649811 5 C px 311 4.665965 12 O s 122 4.500711 5 C s 260 -4.508910 10 N pz Vector 97 Occ=0.000000D+00 E= 3.933088D-01 MO Center= -4.7D-02, -3.3D-01, 1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -19.489052 6 C s 95 19.103290 4 C s 177 7.637501 7 C px 41 -4.782728 2 N s 98 4.593113 4 C pz 231 4.472481 9 C px 341 -3.961541 13 C pz 257 3.833758 10 N s 179 3.350264 7 C pz 232 3.277793 9 C py Vector 98 Occ=0.000000D+00 E= 4.027459D-01 MO Center= 4.9D-01, -3.6D-01, 1.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 8.504544 6 C px 257 -8.523870 10 N s 124 6.039959 5 C py 392 -5.779228 16 H s 177 -4.818501 7 C px 382 4.766998 15 H s 123 -4.176535 5 C px 42 -3.740570 2 N px 233 3.621842 9 C pz 68 -3.334286 3 O s Vector 99 Occ=0.000000D+00 E= 4.056534D-01 MO Center= 1.0D+00, 3.6D-01, 4.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 34.981120 4 C s 149 -31.841472 6 C s 177 11.691513 7 C px 233 8.071635 9 C pz 178 -7.576133 7 C py 340 7.517634 13 C py 232 6.275813 9 C py 176 5.883654 7 C s 123 5.507479 5 C px 230 5.411187 9 C s Vector 100 Occ=0.000000D+00 E= 4.093722D-01 MO Center= 3.3D-01, -9.3D-02, 4.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 32.151828 4 C s 149 -31.263110 6 C s 231 9.039494 9 C px 177 8.938856 7 C px 178 -8.271792 7 C py 124 7.954365 5 C py 339 -6.995575 13 C px 257 6.689137 10 N s 340 6.462287 13 C py 41 -5.554422 2 N s Vector 101 Occ=0.000000D+00 E= 4.168504D-01 MO Center= 7.0D-01, 2.1D-01, 3.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 11.704290 6 C px 232 -10.083955 9 C py 257 8.449396 10 N s 392 -8.356365 16 H s 178 7.120441 7 C py 123 -6.344625 5 C px 149 6.337095 6 C s 95 -5.928735 4 C s 151 -4.750599 6 C py 124 4.467109 5 C py Vector 102 Occ=0.000000D+00 E= 4.191250D-01 MO Center= 5.2D-03, -2.1D-01, 2.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.703331 4 C s 340 5.803053 13 C py 41 -5.482917 2 N s 260 4.703429 10 N pz 151 -4.573831 6 C py 97 -4.532493 4 C py 257 -4.411468 10 N s 150 4.280306 6 C px 149 -3.893226 6 C s 392 -3.660983 16 H s Vector 103 Occ=0.000000D+00 E= 4.264381D-01 MO Center= -2.5D-01, 7.0D-01, 4.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 19.486528 4 C s 149 -17.788225 6 C s 41 -8.267961 2 N s 178 -7.905307 7 C py 231 6.378145 9 C px 232 6.185547 9 C py 177 4.430558 7 C px 260 4.385317 10 N pz 339 -4.084080 13 C px 257 4.016150 10 N s Vector 104 Occ=0.000000D+00 E= 4.310156D-01 MO Center= -8.7D-02, -7.0D-01, -6.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 30.067275 4 C s 149 -28.936236 6 C s 231 10.297801 9 C px 42 -7.996131 2 N px 340 8.023589 13 C py 150 7.900958 6 C px 178 -7.512324 7 C py 341 6.740578 13 C pz 96 6.570882 4 C px 14 6.211673 1 O s Vector 105 Occ=0.000000D+00 E= 4.368860D-01 MO Center= 2.8D-01, -1.7D-01, -1.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -40.333776 6 C s 95 39.341995 4 C s 178 -17.887314 7 C py 123 13.469036 5 C px 232 13.357397 9 C py 231 11.209478 9 C px 41 -8.741282 2 N s 176 7.308088 7 C s 177 7.232894 7 C px 233 7.240556 9 C pz Vector 106 Occ=0.000000D+00 E= 4.411927D-01 MO Center= 3.8D-02, 2.5D-01, -1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 8.901266 6 C px 177 -7.767349 7 C px 392 -5.647228 16 H s 149 5.610884 6 C s 95 -4.928605 4 C s 340 -4.310441 13 C py 98 3.915285 4 C pz 96 3.826639 4 C px 123 -3.845741 5 C px 179 -3.785526 7 C pz Vector 107 Occ=0.000000D+00 E= 4.465344D-01 MO Center= 2.4D-01, 8.0D-02, -5.9D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 177 6.366301 7 C px 340 6.284698 13 C py 98 6.036852 4 C pz 233 6.065073 9 C pz 149 -5.971118 6 C s 44 -4.866703 2 N pz 150 -4.761902 6 C px 341 -4.118834 13 C pz 179 -4.015410 7 C pz 232 -4.006864 9 C py Vector 108 Occ=0.000000D+00 E= 4.567560D-01 MO Center= -1.9D-01, 8.2D-03, 3.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 32.468072 6 C s 95 -28.437752 4 C s 178 13.451345 7 C py 232 -12.303457 9 C py 233 -9.524766 9 C pz 124 -8.537774 5 C py 177 -8.279807 7 C px 122 7.340434 5 C s 338 6.557276 13 C s 123 -5.823053 5 C px Vector 109 Occ=0.000000D+00 E= 4.588979D-01 MO Center= 3.4D-01, -1.4D-01, 3.4D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 203 8.163075 8 O s 124 6.821467 5 C py 123 -6.374550 5 C px 340 5.579625 13 C py 151 -5.224541 6 C py 231 -4.815883 9 C px 178 4.779430 7 C py 95 -4.389377 4 C s 149 4.077873 6 C s 382 3.842302 15 H s Vector 110 Occ=0.000000D+00 E= 4.604016D-01 MO Center= 5.1D-03, 3.9D-01, 5.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 8.488047 9 C pz 179 -6.065846 7 C pz 203 5.326312 8 O s 149 -5.232828 6 C s 124 4.566282 5 C py 257 -4.085634 10 N s 178 -3.680878 7 C py 232 3.533249 9 C py 338 -3.311084 13 C s 411 3.299986 18 H s Vector 111 Occ=0.000000D+00 E= 4.640279D-01 MO Center= -3.5D-01, 6.1D-02, -3.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -33.632652 6 C s 95 32.535098 4 C s 231 11.602401 9 C px 257 10.052180 10 N s 177 9.103898 7 C px 178 -8.575087 7 C py 41 -7.777262 2 N s 340 7.767119 13 C py 311 -5.903792 12 O s 151 -5.826884 6 C py Vector 112 Occ=0.000000D+00 E= 4.725204D-01 MO Center= -8.5D-01, 2.3D-01, -3.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 14.203503 6 C s 95 -10.259573 4 C s 339 -8.628756 13 C px 177 -7.352974 7 C px 412 -6.918956 18 H s 179 -5.400160 7 C pz 258 -4.798247 10 N px 123 -4.358070 5 C px 125 -3.915893 5 C pz 178 3.680838 7 C py Vector 113 Occ=0.000000D+00 E= 4.754396D-01 MO Center= -7.4D-01, 4.6D-02, -1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.446149 10 N s 231 8.192696 9 C px 232 7.739342 9 C py 96 7.467299 4 C px 340 -7.114113 13 C py 98 6.247745 4 C pz 259 -6.198991 10 N py 149 -6.028949 6 C s 341 -5.476512 13 C pz 97 5.315148 4 C py Vector 114 Occ=0.000000D+00 E= 4.887064D-01 MO Center= 6.2D-01, 1.0D+00, 7.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -21.262074 6 C s 95 19.583677 4 C s 231 11.441090 9 C px 203 -10.382050 8 O s 340 8.493622 13 C py 258 -7.694760 10 N px 124 6.221115 5 C py 284 -5.418197 11 O s 176 5.119724 7 C s 233 5.143299 9 C pz Vector 115 Occ=0.000000D+00 E= 4.910042D-01 MO Center= -3.9D-01, -3.6D-01, -4.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 22.675444 6 C s 95 -20.213466 4 C s 231 -14.268003 9 C px 178 10.271238 7 C py 257 -9.986392 10 N s 43 -8.193118 2 N py 340 -7.941870 13 C py 260 -6.300734 10 N pz 97 6.130285 4 C py 311 6.158296 12 O s Vector 116 Occ=0.000000D+00 E= 4.986751D-01 MO Center= -3.1D-01, 5.2D-02, 1.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.303682 4 C s 149 -9.611292 6 C s 43 -7.821842 2 N py 14 -6.915666 1 O s 178 -5.791223 7 C py 339 -4.460592 13 C px 412 -4.345324 18 H s 42 3.946171 2 N px 123 3.906563 5 C px 233 -3.876899 9 C pz Vector 117 Occ=0.000000D+00 E= 5.001984D-01 MO Center= 9.9D-02, 5.1D-01, 9.0D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.097416 4 C s 149 -19.894604 6 C s 231 13.859226 9 C px 258 -10.669140 10 N px 150 10.315033 6 C px 178 -9.252479 7 C py 233 8.435481 9 C pz 340 8.184103 13 C py 96 6.805788 4 C px 176 5.941170 7 C s Vector 118 Occ=0.000000D+00 E= 5.085698D-01 MO Center= 1.9D-01, 9.5D-02, -4.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 42.222699 4 C s 149 -42.031068 6 C s 178 -13.687104 7 C py 231 12.852100 9 C px 150 8.643286 6 C px 340 7.848307 13 C py 232 7.634330 9 C py 177 6.913721 7 C px 123 6.448768 5 C px 233 6.241137 9 C pz Vector 119 Occ=0.000000D+00 E= 5.134370D-01 MO Center= -5.7D-01, -7.5D-02, -2.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 27.036929 4 C s 149 -26.923146 6 C s 232 13.927695 9 C py 233 9.619482 9 C pz 178 -8.789595 7 C py 257 -8.103761 10 N s 96 7.788856 4 C px 97 7.565242 4 C py 259 -7.488373 10 N py 177 6.770384 7 C px Vector 120 Occ=0.000000D+00 E= 5.211452D-01 MO Center= 4.2D-01, 1.8D-01, 6.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.720566 4 C s 41 -7.743493 2 N s 149 -7.332472 6 C s 257 -6.433889 10 N s 177 5.626710 7 C px 124 5.315979 5 C py 341 -5.187215 13 C pz 68 4.812764 3 O s 233 4.663440 9 C pz 203 -4.228067 8 O s Vector 121 Occ=0.000000D+00 E= 5.393753D-01 MO Center= -3.5D-02, 4.6D-02, -1.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 22.814388 6 C s 95 -18.943980 4 C s 257 -16.626938 10 N s 231 -11.885033 9 C px 284 8.813010 11 O s 97 -6.948127 4 C py 258 6.884879 10 N px 365 -6.097489 14 O s 178 5.622418 7 C py 122 4.750173 5 C s Vector 122 Occ=0.000000D+00 E= 5.411370D-01 MO Center= -7.1D-01, 9.7D-02, -5.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 15.299094 10 N s 41 14.551638 2 N s 95 -9.123357 4 C s 68 -7.877741 3 O s 149 7.641808 6 C s 341 -6.099386 13 C pz 178 5.956267 7 C py 284 -5.963225 11 O s 232 -5.810325 9 C py 311 -5.090072 12 O s Vector 123 Occ=0.000000D+00 E= 5.452426D-01 MO Center= -7.9D-01, -1.1D+00, -6.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -26.075722 6 C s 95 23.960941 4 C s 41 13.330727 2 N s 340 8.518999 13 C py 96 8.059019 4 C px 231 7.612403 9 C px 68 -6.935931 3 O s 177 6.920868 7 C px 42 -6.800817 2 N px 341 5.819413 13 C pz Vector 124 Occ=0.000000D+00 E= 5.517411D-01 MO Center= -8.4D-01, 1.0D+00, -8.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.226902 6 C s 95 -9.691164 4 C s 341 -8.279627 13 C pz 231 -7.520508 9 C px 311 -5.599507 12 O s 284 -4.836118 11 O s 257 4.166724 10 N s 150 -4.065539 6 C px 43 3.661392 2 N py 96 -3.127630 4 C px Vector 125 Occ=0.000000D+00 E= 5.705242D-01 MO Center= -5.9D-01, 1.2D-01, -1.2D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 19.220958 6 C s 95 -16.207070 4 C s 365 -15.627091 14 O s 231 -14.331829 9 C px 257 -12.314456 10 N s 41 8.211810 2 N s 341 -7.814248 13 C pz 178 7.230839 7 C py 421 6.620307 19 H s 122 5.651246 5 C s Vector 126 Occ=0.000000D+00 E= 5.729587D-01 MO Center= -4.2D-01, -8.0D-01, 8.0D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 26.299157 2 N s 257 -23.167848 10 N s 14 -14.601128 1 O s 95 -11.185795 4 C s 149 10.370948 6 C s 311 9.941789 12 O s 97 9.634422 4 C py 231 -9.374362 9 C px 284 7.423326 11 O s 43 -7.376785 2 N py Vector 127 Occ=0.000000D+00 E= 5.955474D-01 MO Center= 3.0D-01, -2.1D-01, 8.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 16.377718 6 C s 41 15.773114 2 N s 95 -14.323705 4 C s 68 -10.391696 3 O s 178 6.671702 7 C py 42 -4.599422 2 N px 231 -4.606775 9 C px 257 -4.346232 10 N s 177 -4.175553 7 C px 122 4.005821 5 C s Vector 128 Occ=0.000000D+00 E= 6.144351D-01 MO Center= -4.2D-02, 7.4D-01, 6.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 17.662456 6 C s 311 16.113298 12 O s 95 -14.491620 4 C s 257 -11.983633 10 N s 260 -11.115391 10 N pz 284 -9.193969 11 O s 178 7.086698 7 C py 258 -6.409783 10 N px 231 -6.357587 9 C px 177 -5.752332 7 C px Vector 129 Occ=0.000000D+00 E= 6.274683D-01 MO Center= 1.5D+00, -6.3D-01, 4.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -16.453974 6 C s 95 15.517228 4 C s 177 5.632179 7 C px 340 5.172962 13 C py 14 4.985037 1 O s 311 -4.843080 12 O s 178 -4.642327 7 C py 284 4.638280 11 O s 260 3.860574 10 N pz 42 -3.822473 2 N px Vector 130 Occ=0.000000D+00 E= 6.452612D-01 MO Center= 4.7D-01, -5.9D-01, 2.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 12.049639 3 O s 42 10.382089 2 N px 14 -9.510912 1 O s 43 -6.829424 2 N py 257 6.802039 10 N s 284 -6.552133 11 O s 149 -6.289225 6 C s 365 -4.972343 14 O s 260 -4.641271 10 N pz 341 -4.655414 13 C pz Vector 131 Occ=0.000000D+00 E= 6.525162D-01 MO Center= 3.2D-01, 1.7D-02, 1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 12.038043 11 O s 68 10.921411 3 O s 95 10.739701 4 C s 149 -9.793635 6 C s 311 -8.477463 12 O s 14 -8.190044 1 O s 260 8.003984 10 N pz 42 7.833786 2 N px 150 6.752721 6 C px 178 -6.616305 7 C py Vector 132 Occ=0.000000D+00 E= 6.624294D-01 MO Center= 9.0D-01, 3.0D-01, 3.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -32.343970 6 C s 95 31.678333 4 C s 231 11.908967 9 C px 178 -11.819269 7 C py 68 -10.161024 3 O s 42 -8.942399 2 N px 14 8.215683 1 O s 150 8.016241 6 C px 340 7.451345 13 C py 96 7.198532 4 C px Vector 133 Occ=0.000000D+00 E= 6.668629D-01 MO Center= 2.1D-01, 2.7D-01, 8.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 13.460260 11 O s 311 -8.117334 12 O s 260 7.613626 10 N pz 150 -6.761923 6 C px 258 6.488418 10 N px 124 -5.338246 5 C py 149 4.992678 6 C s 95 -4.858638 4 C s 257 -4.742391 10 N s 382 -4.383857 15 H s Vector 134 Occ=0.000000D+00 E= 6.711496D-01 MO Center= 1.1D+00, -1.4D-01, 5.7D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 9.053842 6 C s 95 -8.140976 4 C s 41 5.359305 2 N s 340 -4.887157 13 C py 177 -3.867991 7 C px 150 3.771443 6 C px 311 -3.524894 12 O s 257 3.382529 10 N s 392 -3.378340 16 H s 68 -3.135270 3 O s Vector 135 Occ=0.000000D+00 E= 6.887331D-01 MO Center= 5.5D-01, -1.5D+00, -1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 15.748537 1 O s 149 14.564704 6 C s 95 -13.481318 4 C s 68 -13.297489 3 O s 42 -10.488109 2 N px 43 8.131730 2 N py 178 5.872524 7 C py 123 -5.815977 5 C px 257 -5.739627 10 N s 97 -5.176769 4 C py Vector 136 Occ=0.000000D+00 E= 6.951969D-01 MO Center= 2.4D-01, 3.5D-02, -1.5D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.291752 4 C s 149 -11.589607 6 C s 41 7.716488 2 N s 68 -6.988916 3 O s 96 6.164452 4 C px 42 -5.840533 2 N px 421 -5.668028 19 H s 150 4.845652 6 C px 97 4.525129 4 C py 231 3.697070 9 C px Vector 137 Occ=0.000000D+00 E= 7.015771D-01 MO Center= 8.1D-01, -5.7D-01, -1.6D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 9.076279 2 N s 14 -5.874805 1 O s 97 5.528120 4 C py 91 3.848770 4 C s 147 3.668137 6 C py 119 3.578430 5 C px 43 -3.531728 2 N py 149 -3.461609 6 C s 421 -3.476747 19 H s 98 3.083444 4 C pz Vector 138 Occ=0.000000D+00 E= 7.133060D-01 MO Center= 1.2D+00, -4.2D-01, 2.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -16.070951 6 C s 95 14.940910 4 C s 232 8.130783 9 C py 178 -6.715683 7 C py 233 5.044685 9 C pz 41 4.709383 2 N s 231 4.346501 9 C px 284 4.135115 11 O s 98 4.085485 4 C pz 97 3.534465 4 C py Vector 139 Occ=0.000000D+00 E= 7.272722D-01 MO Center= 4.0D-01, -5.5D-01, 3.7D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 10.376328 2 N s 95 -7.744893 4 C s 14 -7.106101 1 O s 340 -5.027794 13 C py 149 4.650804 6 C s 97 4.463880 4 C py 124 -4.252154 5 C py 284 -3.825170 11 O s 177 -3.506031 7 C px 43 -3.101051 2 N py Vector 140 Occ=0.000000D+00 E= 7.443187D-01 MO Center= 3.5D-02, 1.9D-01, -2.2D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 18.978917 4 C s 149 -18.235615 6 C s 177 7.961449 7 C px 340 6.848967 13 C py 178 -4.523754 7 C py 311 -4.291274 12 O s 260 4.071871 10 N pz 123 3.860511 5 C px 284 3.794474 11 O s 92 -3.715322 4 C px Vector 141 Occ=0.000000D+00 E= 7.547407D-01 MO Center= 4.5D-01, -3.3D-01, -2.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 4.859158 2 N py 14 4.620209 1 O s 91 4.637387 4 C s 42 -3.812463 2 N px 340 3.700178 13 C py 95 3.382478 4 C s 97 -3.221341 4 C py 124 3.155680 5 C py 150 3.101899 6 C px 149 -3.048123 6 C s Vector 142 Occ=0.000000D+00 E= 7.603505D-01 MO Center= 2.7D-01, 4.2D-01, 4.0D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.071476 4 C s 149 -8.828816 6 C s 311 -7.666847 12 O s 257 6.796905 10 N s 340 6.237558 13 C py 14 5.040967 1 O s 97 -4.537981 4 C py 43 4.026830 2 N py 260 4.000793 10 N pz 124 3.923575 5 C py Vector 143 Occ=0.000000D+00 E= 7.704528D-01 MO Center= 3.5D-01, 3.2D-01, 5.1D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.218034 4 C s 149 -7.627625 6 C s 284 5.658200 11 O s 258 3.792526 10 N px 232 3.516382 9 C py 257 -3.349201 10 N s 172 -3.220462 7 C s 339 -3.046352 13 C px 260 2.918940 10 N pz 411 -2.824017 18 H s Vector 144 Occ=0.000000D+00 E= 7.764003D-01 MO Center= 4.1D-01, -4.5D-02, 1.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.968114 4 C s 149 -7.896196 6 C s 257 6.179146 10 N s 150 5.871405 6 C px 226 5.330070 9 C s 231 5.258272 9 C px 68 -3.834223 3 O s 96 3.520396 4 C px 337 -3.535213 13 C pz 284 -3.327607 11 O s Vector 145 Occ=0.000000D+00 E= 7.833536D-01 MO Center= -5.2D-01, 7.5D-02, -6.9D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.795227 4 C s 149 -6.310885 6 C s 233 -5.888397 9 C pz 257 5.864504 10 N s 339 -5.753099 13 C px 341 5.780186 13 C pz 227 -5.325075 9 C px 311 -5.329585 12 O s 411 -5.108473 18 H s 97 4.907123 4 C py Vector 146 Occ=0.000000D+00 E= 8.010500D-01 MO Center= 3.1D-01, -3.0D-01, -3.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 12.387815 6 C s 95 -10.694567 4 C s 257 -6.312977 10 N s 178 4.976163 7 C py 177 -3.996054 7 C px 97 -3.902428 4 C py 41 -3.876401 2 N s 311 3.817806 12 O s 227 -3.471276 9 C px 232 -3.264695 9 C py Vector 147 Occ=0.000000D+00 E= 8.024011D-01 MO Center= 3.5D-01, -6.1D-01, 6.6D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.862667 2 N s 95 -8.462527 4 C s 149 7.575472 6 C s 257 5.303839 10 N s 97 5.055372 4 C py 124 -4.574786 5 C py 232 -3.979888 9 C py 340 -3.988147 13 C py 178 3.808878 7 C py 284 -3.185375 11 O s Vector 148 Occ=0.000000D+00 E= 8.117234D-01 MO Center= 6.4D-01, -5.5D-01, 1.4D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -4.299784 10 N s 68 4.029055 3 O s 42 3.972934 2 N px 232 3.877151 9 C py 150 -3.204837 6 C px 411 3.179339 18 H s 284 3.146979 11 O s 339 2.644719 13 C px 227 -2.601747 9 C px 14 -2.454774 1 O s Vector 149 Occ=0.000000D+00 E= 8.252155D-01 MO Center= 7.0D-01, -6.9D-01, 1.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.638619 6 C s 123 -5.637497 5 C px 124 5.418841 5 C py 95 -5.199174 4 C s 381 4.894307 15 H s 178 4.805984 7 C py 120 4.424827 5 C py 226 -4.050561 9 C s 232 -3.874690 9 C py 227 3.353753 9 C px Vector 150 Occ=0.000000D+00 E= 8.340646D-01 MO Center= 5.3D-01, 5.9D-01, 1.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.882780 6 C s 95 -7.103215 4 C s 232 -6.114983 9 C py 260 -4.794467 10 N pz 228 -4.688951 9 C py 257 4.479958 10 N s 178 3.939079 7 C py 284 -3.346008 11 O s 123 -2.725092 5 C px 365 -2.550533 14 O s Vector 151 Occ=0.000000D+00 E= 8.371984D-01 MO Center= 7.7D-01, 1.4D-01, 1.3D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 10.231056 6 C px 95 6.705776 4 C s 174 -5.976042 7 C py 146 5.758797 6 C px 257 -5.386681 10 N s 145 -5.351520 6 C s 392 -5.209313 16 H s 391 -5.107888 16 H s 149 -4.817510 6 C s 335 4.810140 13 C px Vector 152 Occ=0.000000D+00 E= 8.498819D-01 MO Center= 6.1D-01, -7.3D-02, -1.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.243918 4 C s 149 -12.196369 6 C s 177 6.222576 7 C px 124 5.646894 5 C py 232 5.428754 9 C py 92 -4.830234 4 C px 284 3.868711 11 O s 120 3.786897 5 C py 260 3.792230 10 N pz 178 -3.687064 7 C py Vector 153 Occ=0.000000D+00 E= 8.653831D-01 MO Center= 1.2D+00, 8.7D-02, 1.9D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 25.295165 4 C s 149 -24.235207 6 C s 150 9.310997 6 C px 231 8.883379 9 C px 118 7.736206 5 C s 178 -6.667772 7 C py 97 4.653121 4 C py 340 4.653096 13 C py 173 -4.561352 7 C px 96 4.445862 4 C px Vector 154 Occ=0.000000D+00 E= 8.885026D-01 MO Center= 6.5D-01, 5.1D-01, 3.5D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.334251 10 N s 226 -4.211104 9 C s 119 -4.051698 5 C px 92 -3.651724 4 C px 365 -3.506879 14 O s 259 -3.454119 10 N py 147 -3.419322 6 C py 258 2.905097 10 N px 253 2.548440 10 N s 311 -2.257079 12 O s Vector 155 Occ=0.000000D+00 E= 9.018456D-01 MO Center= 1.7D+00, -3.6D-01, 3.8D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.246999 4 C s 149 -9.756760 6 C s 145 8.602146 6 C s 147 -6.513195 6 C py 119 -5.705117 5 C px 118 -5.498538 5 C s 203 -4.525691 8 O s 173 4.489200 7 C px 227 4.435629 9 C px 150 4.205980 6 C px Vector 156 Occ=0.000000D+00 E= 9.116087D-01 MO Center= 1.0D+00, -6.0D-01, 1.7D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 6.836666 6 C s 150 5.813741 6 C px 173 -3.906416 7 C px 177 -3.699475 7 C px 227 -3.627569 9 C px 124 -3.389839 5 C py 392 -3.396893 16 H s 257 -3.318026 10 N s 118 3.239422 5 C s 232 -2.945679 9 C py Vector 157 Occ=0.000000D+00 E= 9.254594D-01 MO Center= 1.4D+00, 9.8D-01, 5.1D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.936701 4 C s 149 -6.253063 6 C s 226 4.673627 9 C s 177 3.079693 7 C px 335 -2.967308 13 C px 257 -2.461706 10 N s 204 -2.331359 8 O px 334 -1.907815 13 C s 340 1.797039 13 C py 228 -1.767066 9 C py Vector 158 Occ=0.000000D+00 E= 9.362920D-01 MO Center= 4.0D-01, -4.9D-01, -2.2D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.792060 4 C s 41 -8.007117 2 N s 93 -4.793907 4 C py 334 4.689781 13 C s 145 -4.435658 6 C s 37 -4.173884 2 N s 95 3.879380 4 C s 118 -3.669180 5 C s 172 3.587350 7 C s 43 -2.589587 2 N py Vector 159 Occ=0.000000D+00 E= 9.463614D-01 MO Center= 3.1D-01, -9.4D-02, -9.6D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -15.909986 6 C s 95 14.641140 4 C s 118 8.754741 5 C s 92 -7.201739 4 C px 231 6.868489 9 C px 172 -6.790197 7 C s 227 6.603729 9 C px 336 6.410796 13 C py 178 -6.081310 7 C py 93 5.411470 4 C py Vector 160 Occ=0.000000D+00 E= 9.590161D-01 MO Center= 7.3D-01, -9.5D-01, -1.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -12.141118 4 C s 41 11.954647 2 N s 149 10.891906 6 C s 91 -9.264800 4 C s 93 5.468076 4 C py 172 4.549034 7 C s 178 3.905354 7 C py 147 -3.681510 6 C py 177 -3.371073 7 C px 119 -3.232476 5 C px Vector 161 Occ=0.000000D+00 E= 9.716407D-01 MO Center= 7.0D-01, 2.3D-01, 4.2D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.206414 5 C s 145 -5.872828 6 C s 172 5.427543 7 C s 41 -5.030002 2 N s 173 5.006660 7 C px 203 -4.738728 8 O s 92 -4.382327 4 C px 227 4.292384 9 C px 336 3.226519 13 C py 93 3.070719 4 C py Vector 162 Occ=0.000000D+00 E= 9.797259D-01 MO Center= 9.2D-01, 1.1D-01, -4.2D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.230828 6 C s 145 5.188600 6 C s 41 4.654333 2 N s 172 -4.276429 7 C s 95 3.749686 4 C s 173 -3.129656 7 C px 91 -2.866843 4 C s 93 2.838446 4 C py 118 2.135360 5 C s 97 1.750649 4 C py Vector 163 Occ=0.000000D+00 E= 9.872316D-01 MO Center= 5.3D-01, -3.0D-01, 2.0D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 9.838101 9 C s 118 -8.300305 5 C s 203 -7.027274 8 O s 93 6.735884 4 C py 334 -6.757020 13 C s 145 5.523954 6 C s 173 5.130337 7 C px 174 4.808416 7 C py 335 -4.441016 13 C px 92 4.299249 4 C px Vector 164 Occ=0.000000D+00 E= 9.995061D-01 MO Center= 3.6D-01, 4.1D-01, -3.4D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.016891 4 C s 149 -6.424666 6 C s 174 -5.563485 7 C py 232 5.331709 9 C py 257 -4.900707 10 N s 228 4.557444 9 C py 145 -4.385683 6 C s 334 4.373391 13 C s 173 3.979284 7 C px 226 3.967090 9 C s Vector 165 Occ=0.000000D+00 E= 1.011978D+00 MO Center= -3.4D-01, -7.8D-01, -3.6D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 4.253002 6 C px 226 -3.968896 9 C s 92 3.823629 4 C px 118 -3.608584 5 C s 173 -3.368123 7 C px 229 -3.137162 9 C pz 123 -2.921027 5 C px 145 2.847536 6 C s 336 -2.620229 13 C py 98 2.581891 4 C pz Vector 166 Occ=0.000000D+00 E= 1.024863D+00 MO Center= 4.0D-02, 4.7D-01, -4.6D-03, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 18.297596 6 C s 95 -15.582809 4 C s 257 -10.195299 10 N s 177 -8.580851 7 C px 203 6.300050 8 O s 340 -5.187254 13 C py 174 -4.369237 7 C py 231 -3.751464 9 C px 122 3.630082 5 C s 173 -3.311160 7 C px Vector 167 Occ=0.000000D+00 E= 1.032861D+00 MO Center= -2.8D-01, -5.4D-01, -2.6D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 7.812411 4 C px 226 -7.014921 9 C s 149 6.767433 6 C s 118 -6.593228 5 C s 227 -6.124999 9 C px 95 -5.968562 4 C s 336 -5.704360 13 C py 173 -5.508875 7 C px 172 5.067143 7 C s 119 4.939710 5 C px Vector 168 Occ=0.000000D+00 E= 1.046917D+00 MO Center= 1.4D-01, 4.3D-01, 4.5D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 17.332472 6 C s 95 -15.690576 4 C s 91 -8.667674 4 C s 231 -5.481105 9 C px 257 -5.496502 10 N s 177 -5.072360 7 C px 228 4.778192 9 C py 119 -4.664460 5 C px 147 -4.499212 6 C py 226 4.304473 9 C s Vector 169 Occ=0.000000D+00 E= 1.051596D+00 MO Center= -5.9D-01, -1.2D+00, -5.0D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.092455 4 C s 149 -5.961140 6 C s 41 5.508255 2 N s 68 -4.334822 3 O s 226 3.922427 9 C s 203 -3.900159 8 O s 39 -3.645223 2 N py 174 3.509290 7 C py 257 -3.365590 10 N s 93 -3.048743 4 C py Vector 170 Occ=0.000000D+00 E= 1.064087D+00 MO Center= 1.0D-01, 1.2D+00, 3.0D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.166790 4 C s 172 6.816985 7 C s 149 -5.928522 6 C s 284 -4.636431 11 O s 203 -4.145703 8 O s 257 3.714826 10 N s 41 -3.484308 2 N s 91 2.961302 4 C s 227 -2.589823 9 C px 258 -2.559671 10 N px Vector 171 Occ=0.000000D+00 E= 1.099289D+00 MO Center= 5.4D-01, -9.9D-02, 3.6D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -12.352109 6 C s 95 11.946827 4 C s 257 6.965140 10 N s 41 -5.985678 2 N s 232 5.480665 9 C py 178 -5.452552 7 C py 231 4.755709 9 C px 172 4.536526 7 C s 174 3.990583 7 C py 118 -3.672534 5 C s Vector 172 Occ=0.000000D+00 E= 1.103808D+00 MO Center= 8.8D-02, 4.7D-01, 2.7D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 8.929893 9 C s 118 -7.944764 5 C s 172 -6.637365 7 C s 91 6.013168 4 C s 145 5.956473 6 C s 311 -4.690319 12 O s 257 4.067118 10 N s 120 -3.697642 5 C py 335 -3.424710 13 C px 146 -3.220269 6 C px Vector 173 Occ=0.000000D+00 E= 1.107801D+00 MO Center= 1.8D-01, -3.2D-01, -6.5D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -7.630856 5 C s 41 7.499179 2 N s 91 6.631968 4 C s 145 6.437101 6 C s 257 6.414009 10 N s 95 -6.089076 4 C s 173 -4.810185 7 C px 226 -4.186897 9 C s 334 -4.139691 13 C s 149 4.000071 6 C s Vector 174 Occ=0.000000D+00 E= 1.132281D+00 MO Center= 7.9D-01, 4.0D-01, 2.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.596153 4 C s 149 -7.019774 6 C s 253 3.225945 10 N s 91 -3.183197 4 C s 340 3.046381 13 C py 93 -2.528640 4 C py 231 2.337975 9 C px 178 -2.237464 7 C py 118 2.167973 5 C s 175 2.164711 7 C pz Vector 175 Occ=0.000000D+00 E= 1.139932D+00 MO Center= 6.7D-01, -4.6D-01, -5.8D-03, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 16.841251 6 C s 118 -13.661246 5 C s 91 13.404973 4 C s 172 -12.589093 7 C s 334 -12.465134 13 C s 226 10.477985 9 C s 174 9.798684 7 C py 146 -9.062470 6 C px 228 -6.169145 9 C py 120 -5.550365 5 C py Vector 176 Occ=0.000000D+00 E= 1.158412D+00 MO Center= 3.1D-01, 2.0D-01, -2.6D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.405522 7 C s 227 -7.614710 9 C px 95 -6.080752 4 C s 334 -5.649482 13 C s 173 -5.134872 7 C px 336 -5.016231 13 C py 149 4.600258 6 C s 229 -4.527318 9 C pz 92 3.760165 4 C px 226 -3.696302 9 C s Vector 177 Occ=0.000000D+00 E= 1.174036D+00 MO Center= 3.9D-01, 2.7D-01, 2.4D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 -8.517149 9 C px 145 8.186710 6 C s 173 -6.940472 7 C px 95 -6.528383 4 C s 149 6.291451 6 C s 226 -6.248867 9 C s 172 5.485891 7 C s 118 -4.603766 5 C s 174 4.166985 7 C py 336 -3.718512 13 C py Vector 178 Occ=0.000000D+00 E= 1.194384D+00 MO Center= -7.5D-02, -1.0D+00, -4.8D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.121061 4 C s 149 -11.315383 6 C s 334 7.332704 13 C s 226 -4.795301 9 C s 92 4.377975 4 C px 233 3.923588 9 C pz 14 3.596342 1 O s 335 3.469404 13 C px 39 3.263982 2 N py 177 3.038029 7 C px Vector 179 Occ=0.000000D+00 E= 1.204517D+00 MO Center= -2.1D-02, 4.2D-01, 1.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 13.840525 5 C s 172 13.555517 7 C s 226 -11.712114 9 C s 91 -10.902495 4 C s 145 -9.654503 6 C s 146 6.424308 6 C px 95 5.896843 4 C s 173 -5.151495 7 C px 257 -4.999315 10 N s 120 4.764774 5 C py Vector 180 Occ=0.000000D+00 E= 1.211126D+00 MO Center= 3.2D-01, -3.1D-02, 1.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -11.582824 6 C s 95 10.768085 4 C s 172 -6.371323 7 C s 178 -5.788479 7 C py 231 4.962425 9 C px 226 3.780712 9 C s 340 3.212149 13 C py 227 3.083932 9 C px 37 -2.849703 2 N s 150 2.664498 6 C px Vector 181 Occ=0.000000D+00 E= 1.216108D+00 MO Center= -1.0D-02, 8.0D-01, 7.1D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.460615 10 N s 118 5.358516 5 C s 253 -4.996191 10 N s 91 -4.870458 4 C s 173 4.486410 7 C px 41 -4.463375 2 N s 227 3.911892 9 C px 68 3.854903 3 O s 233 -3.748799 9 C pz 145 -3.512399 6 C s Vector 182 Occ=0.000000D+00 E= 1.232425D+00 MO Center= 3.3D-01, 2.4D-01, 1.8D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -11.306704 6 C s 95 10.487412 4 C s 226 9.224689 9 C s 172 -8.929875 7 C s 178 -5.914443 7 C py 118 5.128517 5 C s 91 -4.845484 4 C s 253 -4.616810 10 N s 232 4.564954 9 C py 173 4.134594 7 C px Vector 183 Occ=0.000000D+00 E= 1.235563D+00 MO Center= 1.3D-02, -5.9D-01, 6.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -17.241449 6 C s 95 16.636627 4 C s 172 -8.173651 7 C s 145 6.238089 6 C s 340 5.198180 13 C py 231 4.786649 9 C px 177 4.761108 7 C px 178 -4.721027 7 C py 37 -4.453965 2 N s 41 -3.925501 2 N s Vector 184 Occ=0.000000D+00 E= 1.245594D+00 MO Center= -4.4D-01, -4.4D-01, -4.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -9.941610 6 C s 95 9.315821 4 C s 178 -5.771820 7 C py 118 4.113616 5 C s 232 3.714385 9 C py 145 -3.671153 6 C s 231 3.469647 9 C px 93 -3.293045 4 C py 41 -3.063980 2 N s 14 2.878354 1 O s Vector 185 Occ=0.000000D+00 E= 1.250767D+00 MO Center= -2.2D-01, -7.9D-01, -3.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.297124 6 C s 95 -9.989250 4 C s 334 7.126784 13 C s 37 4.655252 2 N s 233 -4.196946 9 C pz 232 -3.934038 9 C py 178 3.578824 7 C py 14 -3.136706 1 O s 231 -3.036704 9 C px 118 -2.612237 5 C s Vector 186 Occ=0.000000D+00 E= 1.254532D+00 MO Center= -7.1D-02, -7.1D-01, -2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.812932 7 C s 118 -5.067238 5 C s 149 4.620656 6 C s 95 -3.550864 4 C s 92 3.519688 4 C px 178 3.398007 7 C py 91 3.318702 4 C s 231 -3.087606 9 C px 365 -2.813898 14 O s 145 -2.728144 6 C s Vector 187 Occ=0.000000D+00 E= 1.260433D+00 MO Center= 5.7D-02, 9.2D-01, 6.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.556820 6 C s 91 -4.189092 4 C s 203 -3.995134 8 O s 178 3.437655 7 C py 119 -3.381067 5 C px 284 3.275192 11 O s 257 3.227677 10 N s 174 3.013289 7 C py 228 -2.787042 9 C py 254 2.682586 10 N px Vector 188 Occ=0.000000D+00 E= 1.266749D+00 MO Center= 3.5D-01, -1.9D-01, 1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 12.024024 5 C s 145 -11.621033 6 C s 172 7.631764 7 C s 146 4.742173 6 C px 91 -4.035035 4 C s 120 3.722014 5 C py 174 -3.302605 7 C py 14 3.219249 1 O s 92 -2.966850 4 C px 68 -2.470062 3 O s Vector 189 Occ=0.000000D+00 E= 1.271771D+00 MO Center= 1.1D-02, 9.6D-01, 9.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 11.767689 6 C s 172 -8.065715 7 C s 118 -5.754905 5 C s 334 -5.537316 13 C s 146 -4.686879 6 C px 120 -4.613378 5 C py 68 4.260623 3 O s 91 4.245157 4 C s 257 -4.260871 10 N s 174 4.072988 7 C py Vector 190 Occ=0.000000D+00 E= 1.282642D+00 MO Center= -4.0D-01, -2.0D-01, -4.7D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 6.543959 6 C s 118 -5.898095 5 C s 91 4.694398 4 C s 41 4.313762 2 N s 365 -4.331979 14 O s 14 -3.464153 1 O s 341 -2.839432 13 C pz 226 -2.789280 9 C s 120 -2.770173 5 C py 258 2.683365 10 N px Vector 191 Occ=0.000000D+00 E= 1.289437D+00 MO Center= -5.1D-01, -1.3D-01, -2.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.268184 4 C s 284 4.386002 11 O s 226 3.712787 9 C s 231 3.563555 9 C px 365 3.458182 14 O s 172 -3.148258 7 C s 257 -2.921483 10 N s 341 2.630343 13 C pz 337 2.436849 13 C pz 260 2.302787 10 N pz Vector 192 Occ=0.000000D+00 E= 1.300900D+00 MO Center= -7.3D-02, -4.9D-01, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 11.530311 6 C s 95 11.045853 4 C s 149 -10.208933 6 C s 172 -5.563692 7 C s 174 4.731826 7 C py 311 4.564875 12 O s 120 -4.512458 5 C py 284 -4.387813 11 O s 118 -4.236419 5 C s 256 -4.010745 10 N pz Vector 193 Occ=0.000000D+00 E= 1.309617D+00 MO Center= -3.2D-02, -5.4D-02, 1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 6.247866 9 C s 173 5.398841 7 C px 41 4.844521 2 N s 68 -4.717362 3 O s 334 4.573139 13 C s 311 -4.067160 12 O s 227 3.966898 9 C px 147 -3.603111 6 C py 91 -3.249097 4 C s 97 3.144913 4 C py Vector 194 Occ=0.000000D+00 E= 1.319329D+00 MO Center= -5.0D-03, -6.2D-01, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -20.324349 6 C s 95 19.691059 4 C s 178 -6.984620 7 C py 334 -6.084680 13 C s 231 4.883689 9 C px 93 4.827245 4 C py 232 4.823739 9 C py 92 -4.746240 4 C px 257 -4.535419 10 N s 118 4.323512 5 C s Vector 195 Occ=0.000000D+00 E= 1.324481D+00 MO Center= -4.8D-01, 2.7D-01, -4.5D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -14.033640 6 C s 95 12.955032 4 C s 231 6.489917 9 C px 91 -6.116744 4 C s 178 -4.728209 7 C py 14 -4.391932 1 O s 258 -3.714061 10 N px 226 3.673000 9 C s 336 -3.525448 13 C py 122 -3.079615 5 C s Vector 196 Occ=0.000000D+00 E= 1.339406D+00 MO Center= -2.9D-01, -6.1D-01, -1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 11.672172 4 C s 149 -11.584964 6 C s 14 8.366596 1 O s 43 6.106873 2 N py 231 5.537742 9 C px 68 -5.107420 3 O s 178 -5.101357 7 C py 173 -4.646288 7 C px 311 -4.534984 12 O s 42 -4.405708 2 N px Vector 197 Occ=0.000000D+00 E= 1.344037D+00 MO Center= -7.7D-01, 8.3D-02, -6.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 5.255292 11 O s 334 -5.275778 13 C s 257 -4.714455 10 N s 91 4.409519 4 C s 365 3.967485 14 O s 149 -3.792620 6 C s 173 3.769860 7 C px 227 3.563431 9 C px 258 3.533511 10 N px 147 -3.419721 6 C py Vector 198 Occ=0.000000D+00 E= 1.349102D+00 MO Center= 3.8D-01, 5.6D-01, 1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.878053 7 C s 334 7.023107 13 C s 226 -6.640303 9 C s 118 -4.849448 5 C s 228 4.592306 9 C py 174 -4.111089 7 C py 311 -4.017415 12 O s 147 -3.695257 6 C py 149 -3.669937 6 C s 260 3.672422 10 N pz Vector 199 Occ=0.000000D+00 E= 1.357507D+00 MO Center= 5.2D-01, 1.0D+00, 7.3D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 7.825679 5 C s 257 6.875706 10 N s 311 -5.992189 12 O s 41 -4.830758 2 N s 260 4.244752 10 N pz 147 3.619470 6 C py 120 3.297050 5 C py 233 -3.192606 9 C pz 97 -3.056068 4 C py 145 -2.981332 6 C s Vector 200 Occ=0.000000D+00 E= 1.363169D+00 MO Center= -8.1D-02, 7.5D-01, 2.0D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 11.040547 7 C s 118 9.783518 5 C s 145 -9.724226 6 C s 227 -6.032572 9 C px 226 -5.883502 9 C s 120 5.276544 5 C py 146 4.989952 6 C px 91 -3.960331 4 C s 311 3.816254 12 O s 149 3.619050 6 C s Vector 201 Occ=0.000000D+00 E= 1.377973D+00 MO Center= -4.4D-01, -2.0D-01, -1.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.065226 5 C s 14 -6.714986 1 O s 95 -4.750307 4 C s 149 4.542721 6 C s 38 4.512226 2 N px 41 4.115459 2 N s 92 -4.064315 4 C px 145 -3.954906 6 C s 253 3.859969 10 N s 43 -3.609844 2 N py Vector 202 Occ=0.000000D+00 E= 1.381035D+00 MO Center= 3.0D-01, 1.2D-01, 3.3D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.050419 4 C s 284 7.947538 11 O s 149 -7.734381 6 C s 311 -7.416791 12 O s 260 5.533321 10 N pz 256 4.497495 10 N pz 258 4.365754 10 N px 334 4.231500 13 C s 91 -3.799812 4 C s 336 -3.455047 13 C py Vector 203 Occ=0.000000D+00 E= 1.396622D+00 MO Center= 2.0D-01, 2.8D-01, 1.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.859488 6 C s 145 7.268479 6 C s 334 7.302374 13 C s 172 -6.881380 7 C s 118 -6.506789 5 C s 95 -6.268772 4 C s 227 5.016670 9 C px 91 -4.621610 4 C s 41 -4.201845 2 N s 92 4.105000 4 C px Vector 204 Occ=0.000000D+00 E= 1.413976D+00 MO Center= -5.4D-01, -4.0D-01, -3.2D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 9.655160 13 C s 257 -7.831716 10 N s 68 -6.741538 3 O s 42 -6.438933 2 N px 340 5.649608 13 C py 93 -5.500812 4 C py 14 4.997220 1 O s 311 4.582192 12 O s 172 -4.232599 7 C s 118 4.091530 5 C s Vector 205 Occ=0.000000D+00 E= 1.425606D+00 MO Center= -2.8D-01, -2.3D-01, -2.0D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.344715 4 C s 149 -14.898290 6 C s 284 9.618765 11 O s 145 8.926868 6 C s 118 -7.937236 5 C s 37 6.883298 2 N s 260 6.804672 10 N pz 311 -6.267480 12 O s 68 -6.094522 3 O s 92 5.742563 4 C px Vector 206 Occ=0.000000D+00 E= 1.428354D+00 MO Center= 7.2D-01, 5.9D-02, 1.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -6.205664 9 C s 145 6.123946 6 C s 172 6.139957 7 C s 119 -5.657017 5 C px 92 -5.276112 4 C px 334 -4.571024 13 C s 95 4.537064 4 C s 173 -4.170796 7 C px 91 -4.063030 4 C s 149 -3.670654 6 C s Vector 207 Occ=0.000000D+00 E= 1.442484D+00 MO Center= 1.2D-01, -5.7D-01, -1.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.682466 6 C s 68 6.471674 3 O s 172 6.299650 7 C s 145 -6.130096 6 C s 95 -6.080509 4 C s 334 4.803878 13 C s 231 -4.442531 9 C px 42 4.272445 2 N px 174 -3.566446 7 C py 257 -3.507001 10 N s Vector 208 Occ=0.000000D+00 E= 1.461357D+00 MO Center= 3.6D-01, -1.2D+00, -2.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 147 10.571869 6 C py 172 -10.337327 7 C s 91 9.842536 4 C s 119 9.132151 5 C px 174 5.874328 7 C py 173 -4.522948 7 C px 92 4.359473 4 C px 42 3.839372 2 N px 121 3.740947 5 C pz 38 -2.989309 2 N px Vector 209 Occ=0.000000D+00 E= 1.468939D+00 MO Center= 2.8D-01, -3.3D-01, -7.3D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 8.640259 5 C s 92 -7.536971 4 C px 119 -6.628511 5 C px 91 -5.761053 4 C s 93 4.424416 4 C py 147 -3.527112 6 C py 336 3.465803 13 C py 334 -3.088150 13 C s 228 2.592668 9 C py 172 2.541911 7 C s Vector 210 Occ=0.000000D+00 E= 1.481492D+00 MO Center= -3.6D-02, -1.9D-01, -2.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 17.062248 13 C s 226 -11.709913 9 C s 228 7.911955 9 C py 145 -7.361219 6 C s 335 6.330286 13 C px 149 5.668347 6 C s 91 -5.382503 4 C s 118 4.746321 5 C s 174 -4.367850 7 C py 229 4.076303 9 C pz Vector 211 Occ=0.000000D+00 E= 1.492152D+00 MO Center= 8.3D-01, -7.4D-01, -2.1D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 14.385470 4 C s 334 -8.492228 13 C s 119 7.985605 5 C px 118 -7.856448 5 C s 173 -6.432859 7 C px 147 5.656180 6 C py 92 4.917172 4 C px 145 4.573210 6 C s 95 -4.476317 4 C s 149 4.256698 6 C s Vector 212 Occ=0.000000D+00 E= 1.503571D+00 MO Center= -1.1D-01, 2.3D-01, 8.2D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 7.104244 9 C s 149 4.985356 6 C s 95 -4.852139 4 C s 118 -4.454711 5 C s 172 -4.374589 7 C s 335 -4.029099 13 C px 173 3.828829 7 C px 41 3.291159 2 N s 91 3.257475 4 C s 227 3.109614 9 C px Vector 213 Occ=0.000000D+00 E= 1.516384D+00 MO Center= 3.6D-01, 5.9D-01, 2.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 173 -7.403680 7 C px 145 7.078832 6 C s 226 -6.943437 9 C s 227 -6.617010 9 C px 147 5.073465 6 C py 174 4.428019 7 C py 284 3.721143 11 O s 334 -3.680067 13 C s 257 -3.642919 10 N s 118 3.310935 5 C s Vector 214 Occ=0.000000D+00 E= 1.524420D+00 MO Center= -1.4D-02, -1.2D-01, -1.4D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.445447 7 C s 95 -7.663485 4 C s 149 7.532307 6 C s 226 -5.124035 9 C s 284 -4.050651 11 O s 337 3.592447 13 C pz 145 -3.023937 6 C s 311 2.650877 12 O s 340 -2.619070 13 C py 146 2.457466 6 C px Vector 215 Occ=0.000000D+00 E= 1.530973D+00 MO Center= 9.9D-02, -1.4D-01, -3.7D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 147 6.258370 6 C py 119 6.140806 5 C px 93 -5.923722 4 C py 336 -5.575176 13 C py 173 -5.488344 7 C px 92 5.449544 4 C px 284 4.578570 11 O s 334 4.372310 13 C s 227 -3.932834 9 C px 226 -3.910801 9 C s Vector 216 Occ=0.000000D+00 E= 1.546127D+00 MO Center= -2.3D-01, 2.0D-01, -1.8D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 10.455914 7 C s 149 9.252927 6 C s 95 -9.100068 4 C s 118 8.705213 5 C s 334 -8.407313 13 C s 92 -6.365292 4 C px 227 -6.019579 9 C px 119 -4.980990 5 C px 226 -4.813034 9 C s 365 -4.761249 14 O s Vector 217 Occ=0.000000D+00 E= 1.560445D+00 MO Center= 1.2D+00, -6.5D-01, 1.7D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.389190 6 C s 226 9.155932 9 C s 172 -8.799767 7 C s 91 8.158606 4 C s 334 -6.573237 13 C s 118 -6.164920 5 C s 120 -5.782669 5 C py 124 -5.299367 5 C py 146 -4.902080 6 C px 381 -4.906642 15 H s Vector 218 Occ=0.000000D+00 E= 1.574730D+00 MO Center= 4.7D-02, 6.1D-01, 1.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 18.330520 9 C s 173 10.202093 7 C px 147 -6.813005 6 C py 172 -5.031006 7 C s 227 4.848622 9 C px 257 -4.005284 10 N s 118 -3.875632 5 C s 91 -3.778319 4 C s 334 -3.701284 13 C s 174 -3.641823 7 C py Vector 219 Occ=0.000000D+00 E= 1.595729D+00 MO Center= 1.2D+00, 3.0D-01, 4.0D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.239217 13 C s 226 -8.534664 9 C s 95 7.502597 4 C s 149 -6.569627 6 C s 118 5.512694 5 C s 91 -5.314030 4 C s 172 5.236574 7 C s 145 -4.854831 6 C s 203 4.754759 8 O s 93 -4.465715 4 C py Vector 220 Occ=0.000000D+00 E= 1.605136D+00 MO Center= 3.3D-01, -2.0D-01, -2.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -8.443147 13 C s 118 7.972661 5 C s 226 6.421429 9 C s 68 -5.540201 3 O s 91 -5.250983 4 C s 172 4.982668 7 C s 335 -4.672873 13 C px 150 4.423919 6 C px 227 -4.437523 9 C px 119 -4.388960 5 C px Vector 221 Occ=0.000000D+00 E= 1.619896D+00 MO Center= -2.4D-02, 4.2D-01, -2.0D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 15.062158 4 C s 334 -12.370789 13 C s 172 -11.926251 7 C s 226 10.864297 9 C s 118 -10.222088 5 C s 145 10.005392 6 C s 93 4.522293 4 C py 337 -3.970595 13 C pz 257 3.774181 10 N s 284 -3.704899 11 O s Vector 222 Occ=0.000000D+00 E= 1.635170D+00 MO Center= 7.7D-02, -2.3D-01, 1.4D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.783915 6 C s 95 -7.068999 4 C s 226 -4.540243 9 C s 145 4.516977 6 C s 68 4.454863 3 O s 178 3.741833 7 C py 42 3.539514 2 N px 231 -3.402279 9 C px 150 -3.384495 6 C px 173 -3.308719 7 C px Vector 223 Occ=0.000000D+00 E= 1.650913D+00 MO Center= 1.5D+00, 3.0D-01, 4.8D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.995839 6 C s 95 -5.227273 4 C s 177 -4.420970 7 C px 172 3.745087 7 C s 150 3.504354 6 C px 391 -3.255634 16 H s 199 -3.155436 8 O s 146 3.109950 6 C px 118 2.978106 5 C s 334 2.731372 13 C s Vector 224 Occ=0.000000D+00 E= 1.679931D+00 MO Center= -4.3D-01, -1.9D-01, -1.7D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.196116 6 C s 95 -5.858373 4 C s 334 4.439524 13 C s 257 -3.127484 10 N s 365 -3.054065 14 O s 118 2.773069 5 C s 177 -2.502608 7 C px 226 2.410561 9 C s 231 -2.277461 9 C px 93 -2.196879 4 C py Vector 225 Occ=0.000000D+00 E= 1.690551D+00 MO Center= -1.9D-01, -1.6D-01, 5.1D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.623363 13 C s 226 -5.734733 9 C s 228 3.720265 9 C py 173 -3.479839 7 C px 147 3.065494 6 C py 337 3.045171 13 C pz 41 -2.755463 2 N s 365 2.766383 14 O s 341 2.675330 13 C pz 118 2.604270 5 C s Vector 226 Occ=0.000000D+00 E= 1.704814D+00 MO Center= 1.4D-01, 1.3D-01, -1.5D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.569535 10 N s 284 -6.228256 11 O s 149 -5.698747 6 C s 91 5.415945 4 C s 173 5.143696 7 C px 227 5.006060 9 C px 95 4.937688 4 C s 336 4.545715 13 C py 231 3.938740 9 C px 361 -3.676158 14 O s Vector 227 Occ=0.000000D+00 E= 1.733088D+00 MO Center= 2.2D-01, -3.5D-01, 4.4D-03, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.204783 7 C s 145 -4.426626 6 C s 226 -4.432284 9 C s 68 3.620569 3 O s 91 -2.925817 4 C s 334 2.899617 13 C s 14 -2.788007 1 O s 42 2.691863 2 N px 257 -2.654766 10 N s 284 2.439229 11 O s Vector 228 Occ=0.000000D+00 E= 1.740479D+00 MO Center= -7.8D-01, 2.2D-01, -4.9D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.466941 6 C s 95 -7.562016 4 C s 411 -4.077410 18 H s 233 -3.614879 9 C pz 335 -3.258514 13 C px 150 -2.950222 6 C px 226 2.919719 9 C s 410 -2.675862 18 H s 178 2.653021 7 C py 231 -2.650257 9 C px Vector 229 Occ=0.000000D+00 E= 1.750119D+00 MO Center= 5.6D-01, -2.6D-01, 2.3D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 6.894306 9 C s 257 -5.074312 10 N s 172 -4.513493 7 C s 381 -3.608110 15 H s 124 -3.572954 5 C py 120 -3.501692 5 C py 284 3.394932 11 O s 380 -3.011069 15 H s 173 2.594658 7 C px 232 2.490834 9 C py Vector 230 Occ=0.000000D+00 E= 1.784056D+00 MO Center= -5.2D-01, 1.0D+00, 3.6D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 9.688457 10 N s 284 -5.332595 11 O s 311 -4.076318 12 O s 118 -4.042098 5 C s 253 -4.024616 10 N s 226 3.807967 9 C s 41 3.027791 2 N s 93 2.816864 4 C py 307 2.782327 12 O s 173 2.721426 7 C px Vector 231 Occ=0.000000D+00 E= 1.798589D+00 MO Center= -7.5D-01, -1.1D+00, -2.5D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.744342 2 N s 91 6.258434 4 C s 37 -6.206130 2 N s 257 5.648419 10 N s 95 -4.965807 4 C s 14 -4.707216 1 O s 93 -4.015245 4 C py 68 -3.753756 3 O s 149 3.701853 6 C s 311 -3.559550 12 O s Vector 232 Occ=0.000000D+00 E= 1.806373D+00 MO Center= -4.9D-02, 3.1D-02, 4.0D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 8.397490 9 C s 253 -5.098846 10 N s 228 4.735685 9 C py 335 4.116569 13 C px 229 4.084720 9 C pz 173 4.036902 7 C px 119 -3.637662 5 C px 284 3.187384 11 O s 172 -3.161083 7 C s 92 -2.985410 4 C px Vector 233 Occ=0.000000D+00 E= 1.810138D+00 MO Center= -2.2D-01, -3.9D-01, 8.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 6.941201 2 N s 257 -5.331174 10 N s 253 4.919404 10 N s 149 4.812011 6 C s 311 4.762623 12 O s 95 -4.654803 4 C s 227 4.477492 9 C px 37 -3.940712 2 N s 68 -3.622422 3 O s 173 3.497637 7 C px Vector 234 Occ=0.000000D+00 E= 1.820543D+00 MO Center= -4.8D-01, -1.6D+00, -5.9D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 15.598934 2 N s 91 -9.184116 4 C s 14 -5.284258 1 O s 68 -5.014547 3 O s 97 4.574159 4 C py 37 4.352981 2 N s 93 4.141397 4 C py 95 -4.131738 4 C s 39 3.845143 2 N py 257 -3.588221 10 N s Vector 235 Occ=0.000000D+00 E= 1.846263D+00 MO Center= 3.0D-03, -4.3D-02, 2.1D-03, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.575523 5 C s 91 -7.770865 4 C s 226 7.101626 9 C s 257 6.716082 10 N s 173 6.161517 7 C px 14 5.841089 1 O s 145 -5.838533 6 C s 334 -5.305038 13 C s 227 5.244082 9 C px 41 -5.118339 2 N s Vector 236 Occ=0.000000D+00 E= 1.853116D+00 MO Center= 3.0D-01, -1.7D-01, 1.1D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 16.571471 4 C s 118 -14.146214 5 C s 334 -13.301250 13 C s 226 9.621912 9 C s 95 -8.067761 4 C s 149 7.760714 6 C s 145 7.346888 6 C s 335 -6.906539 13 C px 172 -5.683281 7 C s 228 -5.611892 9 C py Vector 237 Occ=0.000000D+00 E= 1.862895D+00 MO Center= 6.6D-02, -1.1D-01, 9.6D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 11.019367 6 C s 172 -10.853682 7 C s 118 -9.746728 5 C s 226 7.652194 9 C s 91 7.040970 4 C s 311 -5.107716 12 O s 227 4.545160 9 C px 95 3.885305 4 C s 284 3.761610 11 O s 390 -3.579576 16 H s Vector 238 Occ=0.000000D+00 E= 1.874644D+00 MO Center= 3.9D-01, 5.9D-01, 4.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 11.105158 5 C s 145 -10.718801 6 C s 172 7.622656 7 C s 91 -7.154546 4 C s 227 -6.646404 9 C px 257 -6.138380 10 N s 120 4.498774 5 C py 253 -4.507848 10 N s 173 -3.816510 7 C px 255 3.522375 10 N py Vector 239 Occ=0.000000D+00 E= 1.914214D+00 MO Center= 3.3D-02, -1.4D-01, -9.4D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.316147 6 C s 284 -5.090317 11 O s 68 -4.433190 3 O s 95 4.300639 4 C s 118 -4.290275 5 C s 149 -4.263146 6 C s 172 -3.616762 7 C s 390 -3.397457 16 H s 340 3.365212 13 C py 227 3.015849 9 C px Vector 240 Occ=0.000000D+00 E= 1.922472D+00 MO Center= -4.7D-01, -1.3D+00, -4.4D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.189806 1 O s 68 -9.038455 3 O s 42 -6.830527 2 N px 43 4.308316 2 N py 226 -4.215182 9 C s 172 3.476086 7 C s 95 3.414066 4 C s 10 -3.104874 1 O s 365 2.969951 14 O s 64 2.924907 3 O s Vector 241 Occ=0.000000D+00 E= 1.937400D+00 MO Center= -1.3D-02, 1.5D+00, 6.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -7.476663 6 C s 311 -7.137830 12 O s 95 7.070668 4 C s 284 6.367602 11 O s 145 5.364291 6 C s 118 -5.266386 5 C s 91 4.845188 4 C s 260 4.407748 10 N pz 307 3.960719 12 O s 258 3.766419 10 N px Vector 242 Occ=0.000000D+00 E= 1.948695D+00 MO Center= 3.1D-01, 9.1D-01, 4.7D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -18.555165 6 C s 118 18.254491 5 C s 172 12.583770 7 C s 91 -9.266897 4 C s 226 -7.803949 9 C s 334 7.786747 13 C s 174 -6.980744 7 C py 146 6.237688 6 C px 120 5.343979 5 C py 311 -5.269871 12 O s Vector 243 Occ=0.000000D+00 E= 1.953170D+00 MO Center= 1.7D-01, 1.4D-01, 1.9D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 17.114322 6 C s 118 -9.674713 5 C s 172 -6.804052 7 C s 334 -6.743936 13 C s 14 -6.625976 1 O s 174 6.646595 7 C py 120 -5.174906 5 C py 146 -5.080814 6 C px 68 4.585724 3 O s 42 4.208916 2 N px Vector 244 Occ=0.000000D+00 E= 1.985076D+00 MO Center= -3.5D-01, 1.7D-02, 6.2D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.992922 5 C s 39 -3.497560 2 N py 93 -3.437375 4 C py 172 -3.274622 7 C s 334 -2.821977 13 C s 254 2.772278 10 N px 336 -2.669209 13 C py 255 -2.645145 10 N py 92 -2.606498 4 C px 228 -2.492388 9 C py Vector 245 Occ=0.000000D+00 E= 1.991590D+00 MO Center= -2.4D-01, -1.0D+00, -4.0D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 12.177844 13 C s 226 -10.310802 9 C s 93 -7.149830 4 C py 172 6.773826 7 C s 145 -6.511040 6 C s 38 -5.575938 2 N px 37 -4.400207 2 N s 228 3.712711 9 C py 335 3.714305 13 C px 14 -3.559633 1 O s Vector 246 Occ=0.000000D+00 E= 2.010828D+00 MO Center= 3.3D-01, -5.7D-02, -4.1D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.737331 5 C s 336 5.909100 13 C py 145 -5.581615 6 C s 227 3.864902 9 C px 174 -3.527185 7 C py 228 3.188203 9 C py 92 -3.101230 4 C px 229 2.948999 9 C pz 173 2.883886 7 C px 226 2.836763 9 C s Vector 247 Occ=0.000000D+00 E= 2.020001D+00 MO Center= -4.7D-01, 4.4D-01, -3.1D-03, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 7.277428 5 C s 145 -6.793124 6 C s 226 -6.420337 9 C s 334 5.746869 13 C s 256 -3.759863 10 N pz 93 -3.436305 4 C py 280 -3.199611 11 O s 37 -3.133692 2 N s 149 3.027040 6 C s 41 2.978058 2 N s Vector 248 Occ=0.000000D+00 E= 2.042426D+00 MO Center= -4.4D-01, 7.6D-01, -2.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.540607 13 C s 226 -5.292904 9 C s 91 -5.187848 4 C s 92 4.461531 4 C px 41 4.332928 2 N s 256 3.542056 10 N pz 257 -3.302302 10 N s 307 -3.163802 12 O s 145 3.027004 6 C s 118 -2.728349 5 C s Vector 249 Occ=0.000000D+00 E= 2.058465D+00 MO Center= -4.3D-01, -4.8D-01, -4.9D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 10.073943 5 C s 92 -7.756430 4 C px 149 -5.293108 6 C s 95 5.024031 4 C s 336 4.483133 13 C py 145 -4.207722 6 C s 91 -3.999153 4 C s 39 -3.832903 2 N py 228 3.354144 9 C py 334 3.315684 13 C s Vector 250 Occ=0.000000D+00 E= 2.082903D+00 MO Center= 2.7D-01, 9.4D-02, 2.0D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 14.111613 7 C s 145 -11.818988 6 C s 226 -9.252545 9 C s 174 -5.984595 7 C py 91 4.442473 4 C s 93 4.419169 4 C py 146 3.998401 6 C px 336 3.978706 13 C py 228 3.942577 9 C py 118 2.885177 5 C s Vector 251 Occ=0.000000D+00 E= 2.111507D+00 MO Center= -5.1D-01, 1.3D+00, 4.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 7.930784 10 N s 334 -6.477758 13 C s 93 5.923602 4 C py 226 -5.592304 9 C s 257 -5.587702 10 N s 145 4.629724 6 C s 91 4.078873 4 C s 336 4.089635 13 C py 37 3.176601 2 N s 335 -3.072477 13 C px Vector 252 Occ=0.000000D+00 E= 2.131640D+00 MO Center= 1.3D-02, -6.4D-02, -1.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.187745 7 C s 91 -3.974911 4 C s 95 3.250112 4 C s 149 -3.028891 6 C s 37 2.880911 2 N s 92 -2.876327 4 C px 41 -2.827938 2 N s 147 -2.774533 6 C py 119 -2.527443 5 C px 10 -2.396116 1 O s Vector 253 Occ=0.000000D+00 E= 2.139077D+00 MO Center= 7.0D-01, 2.3D-01, 2.3D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 4.281668 2 N s 95 2.935895 4 C s 93 2.842799 4 C py 149 -2.644201 6 C s 118 -2.440118 5 C s 284 2.214933 11 O s 232 2.148367 9 C py 145 2.070148 6 C s 162 -1.893963 6 C d 2 260 1.891252 10 N pz Vector 254 Occ=0.000000D+00 E= 2.165407D+00 MO Center= -3.0D-01, -1.1D+00, -4.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 8.602356 2 N s 118 -5.780588 5 C s 92 5.604789 4 C px 39 4.261615 2 N py 253 -3.269517 10 N s 68 3.250319 3 O s 41 -2.841627 2 N s 93 2.689830 4 C py 336 2.229922 13 C py 119 2.216786 5 C px Vector 255 Occ=0.000000D+00 E= 2.177035D+00 MO Center= 5.5D-01, -3.9D-01, 6.0D-03, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 -7.033559 9 C px 172 6.923508 7 C s 336 -5.335730 13 C py 173 -5.085977 7 C px 145 -3.987652 6 C s 226 -3.505498 9 C s 147 3.078723 6 C py 93 -3.048984 4 C py 120 2.990870 5 C py 229 -2.860042 9 C pz Vector 256 Occ=0.000000D+00 E= 2.215260D+00 MO Center= -1.6D-01, -7.9D-02, -8.8D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.981452 5 C s 226 -4.140722 9 C s 92 -4.040762 4 C px 336 3.551215 13 C py 172 3.333560 7 C s 145 -2.894255 6 C s 390 -2.799034 16 H s 146 2.742518 6 C px 149 -2.712049 6 C s 37 -2.355357 2 N s Vector 257 Occ=0.000000D+00 E= 2.247586D+00 MO Center= -4.8D-01, -4.2D-01, -3.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.195602 4 C s 336 6.143870 13 C py 37 -3.481542 2 N s 380 -3.365314 15 H s 334 -3.302907 13 C s 172 -3.101316 7 C s 131 -2.475138 5 C d -2 390 2.369596 16 H s 41 -2.233711 2 N s 64 2.222105 3 O s Vector 258 Occ=0.000000D+00 E= 2.262391D+00 MO Center= 2.7D-02, -3.1D-01, -1.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 6.100581 6 C s 172 -4.462363 7 C s 118 -4.394528 5 C s 91 4.197952 4 C s 174 3.663804 7 C py 149 -3.294084 6 C s 199 3.021382 8 O s 95 2.823729 4 C s 400 -2.736770 17 H s 119 2.709871 5 C px Vector 259 Occ=0.000000D+00 E= 2.300546D+00 MO Center= -4.9D-01, -2.1D-01, 1.3D-03, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.190331 7 C s 334 4.601826 13 C s 226 -4.325335 9 C s 149 3.832303 6 C s 95 -3.645859 4 C s 228 3.531796 9 C py 145 -3.327614 6 C s 174 -2.669422 7 C py 380 1.798135 15 H s 227 -1.674377 9 C px Vector 260 Occ=0.000000D+00 E= 2.327000D+00 MO Center= -4.2D-01, 2.9D-01, -7.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.014110 7 C s 227 -5.011682 9 C px 226 -4.441320 9 C s 173 -4.032092 7 C px 336 -3.827546 13 C py 93 -3.615324 4 C py 334 3.508628 13 C s 91 -3.215557 4 C s 92 2.964791 4 C px 149 2.465412 6 C s Vector 261 Occ=0.000000D+00 E= 2.341823D+00 MO Center= -3.4D-02, 5.7D-01, -9.6D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.910277 6 C s 95 -5.266903 4 C s 226 -4.113657 9 C s 91 3.628730 4 C s 173 -2.734335 7 C px 37 -2.038314 2 N s 257 -2.007772 10 N s 177 -1.949846 7 C px 390 1.907885 16 H s 199 -1.882048 8 O s Vector 262 Occ=0.000000D+00 E= 2.381681D+00 MO Center= -4.1D-01, 5.0D-01, -2.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.225620 13 C s 91 -5.970002 4 C s 118 5.559444 5 C s 226 -5.070092 9 C s 145 -4.007238 6 C s 172 3.854346 7 C s 199 3.635720 8 O s 228 3.070190 9 C py 93 -2.988065 4 C py 146 2.976126 6 C px Vector 263 Occ=0.000000D+00 E= 2.451228D+00 MO Center= -7.4D-01, -1.4D+00, -5.2D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.758463 4 C s 361 2.579116 14 O s 334 -2.475049 13 C s 257 -2.122103 10 N s 95 -1.919065 4 C s 337 1.910133 13 C pz 253 1.840222 10 N s 149 1.814897 6 C s 226 -1.808960 9 C s 311 1.513121 12 O s Vector 264 Occ=0.000000D+00 E= 2.473331D+00 MO Center= 3.6D-01, 1.3D+00, 1.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 9.411779 13 C s 361 -5.408045 14 O s 199 5.336471 8 O s 400 -5.178044 17 H s 226 -4.563673 9 C s 91 -3.713330 4 C s 118 3.359242 5 C s 228 2.671556 9 C py 200 2.540843 8 O px 420 2.551726 19 H s Vector 265 Occ=0.000000D+00 E= 2.518612D+00 MO Center= 7.5D-01, 8.2D-01, 5.9D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 400 -4.596376 17 H s 361 4.451521 14 O s 337 3.517673 13 C pz 200 3.475249 8 O px 227 3.052555 9 C px 172 -2.892023 7 C s 365 2.654785 14 O s 257 -2.258464 10 N s 364 2.206957 14 O pz 118 -2.036359 5 C s Vector 266 Occ=0.000000D+00 E= 2.525902D+00 MO Center= 7.6D-01, 8.6D-01, 1.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 8.715674 8 O s 226 -5.843501 9 C s 172 -4.517104 7 C s 174 -4.202538 7 C py 201 -3.780859 8 O py 361 3.715966 14 O s 118 3.662059 5 C s 149 -3.600801 6 C s 203 3.413618 8 O s 334 3.152664 13 C s Vector 267 Occ=0.000000D+00 E= 2.566203D+00 MO Center= -5.7D-01, 1.9D-01, -1.2D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.533647 6 C s 95 -6.347358 4 C s 420 -6.282168 19 H s 91 5.247697 4 C s 336 5.120075 13 C py 365 -3.818943 14 O s 93 3.649113 4 C py 231 -3.626490 9 C px 172 -3.085376 7 C s 363 3.086287 14 O py Vector 268 Occ=0.000000D+00 E= 2.572595D+00 MO Center= 6.3D-01, 1.2D+00, 4.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 10.693338 7 C s 226 -7.479935 9 C s 149 6.984893 6 C s 95 -6.701961 4 C s 199 -6.364543 8 O s 178 3.967778 7 C py 231 -3.363486 9 C px 203 -3.043096 8 O s 91 -2.692517 4 C s 201 2.579936 8 O py Vector 269 Occ=0.000000D+00 E= 2.608550D+00 MO Center= 1.1D+00, 8.1D-01, 4.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.558375 7 C s 91 -5.047809 4 C s 226 -4.795402 9 C s 118 4.755691 5 C s 390 -3.741408 16 H s 145 -3.554105 6 C s 334 3.354561 13 C s 92 -2.973394 4 C px 162 2.967567 6 C d 2 119 -2.764279 5 C px Vector 270 Occ=0.000000D+00 E= 2.650860D+00 MO Center= 5.1D-01, 3.8D-01, 1.6D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.363487 13 C s 149 -5.663664 6 C s 95 5.553920 4 C s 91 -5.040408 4 C s 118 4.804324 5 C s 226 -3.726480 9 C s 239 -2.645421 9 C d -2 227 2.368737 9 C px 361 -2.286910 14 O s 145 -2.160994 6 C s Vector 271 Occ=0.000000D+00 E= 2.680671D+00 MO Center= -8.3D-01, -6.3D-01, -5.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.025929 2 N s 253 4.444030 10 N s 172 3.847919 7 C s 10 -3.821890 1 O s 64 -3.264240 3 O s 280 -2.933347 11 O s 307 -2.882732 12 O s 149 2.736124 6 C s 118 2.471095 5 C s 39 -2.386686 2 N py Vector 272 Occ=0.000000D+00 E= 2.703220D+00 MO Center= -5.2D-01, -3.4D-01, 1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 5.466104 2 N s 253 -4.939084 10 N s 10 -4.642050 1 O s 307 3.749561 12 O s 280 3.169119 11 O s 172 -2.825826 7 C s 12 -2.778849 1 O py 39 -2.481827 2 N py 227 2.449982 9 C px 310 -2.428375 12 O pz Vector 273 Occ=0.000000D+00 E= 2.718313D+00 MO Center= -4.5D-01, 5.8D-01, 2.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.500462 4 C s 149 -6.488204 6 C s 256 4.104496 10 N pz 334 3.928775 13 C s 280 3.599831 11 O s 284 3.437103 11 O s 311 -3.361963 12 O s 307 -3.150542 12 O s 260 2.756995 10 N pz 254 2.514569 10 N px Vector 274 Occ=0.000000D+00 E= 2.745306D+00 MO Center= -1.0D+00, -6.1D-01, 5.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 6.043496 3 O s 38 5.639137 2 N px 149 4.981273 6 C s 95 -4.923957 4 C s 307 -4.494818 12 O s 256 3.918636 10 N pz 10 -3.798155 1 O s 65 3.793893 3 O px 172 3.534276 7 C s 334 -3.203863 13 C s Vector 275 Occ=0.000000D+00 E= 2.759899D+00 MO Center= -9.0D-01, -2.5D-01, -2.2D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 4.759047 11 O s 64 -4.216082 3 O s 38 -4.018466 2 N px 256 3.523820 10 N pz 37 3.371341 2 N s 284 3.097802 11 O s 92 2.918537 4 C px 307 -2.880964 12 O s 95 -2.861850 4 C s 149 2.859150 6 C s Vector 276 Occ=0.000000D+00 E= 2.834106D+00 MO Center= -5.1D-01, 1.7D+00, 7.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.863306 10 N s 226 -3.981317 9 C s 284 -3.525494 11 O s 253 -2.645686 10 N s 307 2.101185 12 O s 231 2.002267 9 C px 149 -1.881944 6 C s 311 -1.776508 12 O s 41 1.729730 2 N s 173 -1.726418 7 C px Vector 277 Occ=0.000000D+00 E= 2.851411D+00 MO Center= -7.1D-01, -2.2D+00, -5.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.782228 2 N s 91 -4.469044 4 C s 334 4.087485 13 C s 68 -3.941559 3 O s 257 -3.736620 10 N s 226 -2.767347 9 C s 39 2.548863 2 N py 10 2.442824 1 O s 97 2.285361 4 C py 174 -2.020727 7 C py Vector 278 Occ=0.000000D+00 E= 2.914721D+00 MO Center= 1.0D+00, -4.3D-01, 2.0D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.531044 6 C s 95 5.466699 4 C s 334 -4.696559 13 C s 226 4.061440 9 C s 41 2.675230 2 N s 68 -2.303926 3 O s 178 -2.222262 7 C py 145 2.122654 6 C s 93 2.081837 4 C py 361 1.874305 14 O s Vector 279 Occ=0.000000D+00 E= 2.932850D+00 MO Center= 1.9D+00, -8.3D-02, 5.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 -3.064021 2 N s 14 2.987434 1 O s 380 -2.852949 15 H s 172 -2.728910 7 C s 257 -2.626278 10 N s 118 2.475056 5 C s 174 -2.225430 7 C py 390 -2.082883 16 H s 227 1.824868 9 C px 146 1.757101 6 C px Vector 280 Occ=0.000000D+00 E= 2.988518D+00 MO Center= 1.6D+00, 1.3D-01, 4.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -8.624969 6 C s 95 8.464184 4 C s 172 4.982591 7 C s 173 -4.061584 7 C px 227 -3.840337 9 C px 226 -3.761169 9 C s 334 -3.158033 13 C s 150 2.515194 6 C px 340 2.489940 13 C py 231 2.422871 9 C px Vector 281 Occ=0.000000D+00 E= 3.022130D+00 MO Center= 4.0D-01, 1.5D-01, -3.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 5.491064 13 C s 93 -2.997078 4 C py 149 2.950097 6 C s 336 -2.874021 13 C py 92 2.795702 4 C px 95 -2.296154 4 C s 232 -2.049246 9 C py 119 1.900582 5 C px 147 1.778469 6 C py 91 -1.756161 4 C s Vector 282 Occ=0.000000D+00 E= 3.025985D+00 MO Center= -5.7D-02, 1.6D-01, -5.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.464983 13 C s 91 -5.173865 4 C s 93 -3.506061 4 C py 145 -3.398367 6 C s 257 -2.575534 10 N s 336 -2.508394 13 C py 120 2.403352 5 C py 410 -1.883943 18 H s 420 1.811673 19 H s 284 1.704829 11 O s Vector 283 Occ=0.000000D+00 E= 3.063907D+00 MO Center= 1.3D+00, -4.6D-01, 2.7D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.665087 6 C s 95 4.572589 4 C s 145 3.238560 6 C s 91 2.715890 4 C s 118 -2.422659 5 C s 334 -2.174498 13 C s 120 -2.156772 5 C py 41 -1.730461 2 N s 174 1.627386 7 C py 228 -1.577827 9 C py Vector 284 Occ=0.000000D+00 E= 3.183786D+00 MO Center= 7.9D-01, -4.3D-01, 7.0D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.033234 4 C s 149 -5.931943 6 C s 334 -3.302563 13 C s 172 2.957837 7 C s 146 2.851697 6 C px 91 -2.171389 4 C s 120 2.020327 5 C py 145 -1.928040 6 C s 227 -1.901870 9 C px 118 1.482341 5 C s Vector 285 Occ=0.000000D+00 E= 3.206548D+00 MO Center= 5.3D-01, 1.9D-01, 1.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.194224 6 C s 118 -3.304183 5 C s 334 -2.917840 13 C s 232 -2.749940 9 C py 120 -2.683500 5 C py 149 2.020968 6 C s 340 1.966306 13 C py 91 1.926768 4 C s 178 1.831079 7 C py 146 -1.757336 6 C px Vector 286 Occ=0.000000D+00 E= 3.230544D+00 MO Center= 1.3D+00, -4.6D-01, 2.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 3.826080 6 C px 91 -3.401614 4 C s 172 3.248129 7 C s 120 3.231853 5 C py 118 2.733068 5 C s 145 -2.626519 6 C s 149 2.239910 6 C s 178 2.138846 7 C py 199 -1.969212 8 O s 95 -1.910129 4 C s Vector 287 Occ=0.000000D+00 E= 3.267312D+00 MO Center= 1.1D+00, -1.8D-01, 2.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.259742 4 C s 172 -1.386090 7 C s 337 1.370961 13 C pz 336 1.331927 13 C py 361 1.183392 14 O s 41 -1.078305 2 N s 95 0.985697 4 C s 171 -0.951467 7 C pz 334 -0.947678 13 C s 228 0.891851 9 C py Vector 288 Occ=0.000000D+00 E= 3.289973D+00 MO Center= -3.3D-02, -5.0D-02, -1.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -5.548712 13 C s 226 5.475981 9 C s 149 -5.329917 6 C s 95 5.231457 4 C s 172 -3.934193 7 C s 410 3.719322 18 H s 336 -2.565047 13 C py 335 2.107340 13 C px 178 -1.985447 7 C py 340 1.901903 13 C py Vector 289 Occ=0.000000D+00 E= 3.360253D+00 MO Center= 3.6D-01, -3.8D-01, 3.3D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.878304 13 C s 145 -3.197670 6 C s 410 -2.940831 18 H s 336 2.691267 13 C py 118 2.528542 5 C s 41 -2.155871 2 N s 253 -2.149636 10 N s 174 -2.079413 7 C py 146 1.646993 6 C px 229 1.567376 9 C pz Vector 290 Occ=0.000000D+00 E= 3.365709D+00 MO Center= 7.5D-01, -2.9D-01, 1.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.901904 4 C s 172 1.690595 7 C s 145 -1.537758 6 C s 149 -1.530982 6 C s 336 -1.332768 13 C py 37 -1.257977 2 N s 123 1.171956 5 C px 41 1.158476 2 N s 380 1.101787 15 H s 340 1.028603 13 C py Vector 291 Occ=0.000000D+00 E= 3.382782D+00 MO Center= 6.1D-01, -1.5D-01, 1.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.324547 13 C s 145 -4.230907 6 C s 118 4.071227 5 C s 226 -3.995690 9 C s 410 -3.274666 18 H s 172 3.185299 7 C s 91 -2.470434 4 C s 120 2.346395 5 C py 146 2.341197 6 C px 253 1.703261 10 N s Vector 292 Occ=0.000000D+00 E= 3.434899D+00 MO Center= 9.0D-01, -2.5D-01, 1.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.724517 6 C s 226 2.812477 9 C s 334 -2.737217 13 C s 93 1.986603 4 C py 172 -1.861721 7 C s 257 1.574609 10 N s 335 -1.410333 13 C px 185 1.389640 7 C d -2 37 1.382482 2 N s 120 -1.360224 5 C py Vector 293 Occ=0.000000D+00 E= 3.448135D+00 MO Center= 9.5D-01, -4.7D-01, 1.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.586309 13 C s 91 -2.639540 4 C s 95 2.243740 4 C s 149 -2.250473 6 C s 37 2.106844 2 N s 145 -1.457679 6 C s 228 1.462092 9 C py 253 -1.414584 10 N s 93 -1.395009 4 C py 178 -1.200642 7 C py Vector 294 Occ=0.000000D+00 E= 3.468901D+00 MO Center= 7.7D-01, -3.4D-01, 1.1D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.675863 5 C s 91 -4.750060 4 C s 226 -3.668392 9 C s 172 3.251599 7 C s 146 2.165294 6 C px 390 -2.122552 16 H s 145 -1.990407 6 C s 173 -1.986698 7 C px 92 -1.697498 4 C px 410 -1.620154 18 H s Vector 295 Occ=0.000000D+00 E= 3.477891D+00 MO Center= 7.8D-01, -3.6D-01, 1.1D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.381555 4 C s 145 4.383201 6 C s 226 -2.796938 9 C s 172 -2.658876 7 C s 380 -2.217817 15 H s 147 2.155356 6 C py 173 -2.143074 7 C px 120 -1.999987 5 C py 174 1.905757 7 C py 119 1.745259 5 C px Vector 296 Occ=0.000000D+00 E= 3.499228D+00 MO Center= 6.9D-01, -3.5D-01, 7.8D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.404229 4 C s 37 -2.665491 2 N s 150 -2.190626 6 C px 257 2.106148 10 N s 95 -1.624158 4 C s 337 -1.620108 13 C pz 361 -1.389651 14 O s 118 -1.340760 5 C s 41 1.307403 2 N s 174 1.275878 7 C py Vector 297 Occ=0.000000D+00 E= 3.515073D+00 MO Center= 9.0D-01, -3.4D-01, 1.6D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 3.654216 5 C s 336 1.850984 13 C py 172 -1.837532 7 C s 92 -1.738518 4 C px 199 1.551279 8 O s 93 1.298060 4 C py 229 1.289089 9 C pz 253 -1.260888 10 N s 410 -1.254577 18 H s 228 1.182775 9 C py Vector 298 Occ=0.000000D+00 E= 3.535150D+00 MO Center= 6.2D-01, -5.5D-02, 8.5D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -2.719917 13 C s 149 2.568298 6 C s 95 -2.274486 4 C s 337 -2.280315 13 C pz 92 -2.001032 4 C px 91 1.938144 4 C s 311 1.926257 12 O s 227 -1.616421 9 C px 145 1.567705 6 C s 260 -1.527413 10 N pz Vector 299 Occ=0.000000D+00 E= 3.550347D+00 MO Center= 7.5D-01, -2.6D-01, 1.2D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.163706 4 C s 149 -4.978540 6 C s 118 4.652571 5 C s 91 -4.366354 4 C s 172 3.092537 7 C s 119 -2.803369 5 C px 92 -2.753510 4 C px 146 2.277591 6 C px 150 2.002356 6 C px 334 -1.959403 13 C s Vector 300 Occ=0.000000D+00 E= 3.587141D+00 MO Center= 1.0D+00, 1.6D-01, 3.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.229175 6 C s 149 -4.343804 6 C s 172 -4.215598 7 C s 95 4.005141 4 C s 199 2.942108 8 O s 178 -2.252065 7 C py 253 2.248714 10 N s 231 2.038532 9 C px 41 1.905002 2 N s 201 -1.787323 8 O py Vector 301 Occ=0.000000D+00 E= 3.618719D+00 MO Center= 9.5D-01, -1.8D-01, 1.4D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.373409 6 C s 95 -3.921768 4 C s 257 -3.149896 10 N s 172 3.130601 7 C s 228 2.746401 9 C py 226 -2.722092 9 C s 174 -2.670961 7 C py 334 2.378084 13 C s 41 1.955430 2 N s 177 -1.831906 7 C px Vector 302 Occ=0.000000D+00 E= 3.645543D+00 MO Center= 7.3D-01, 2.9D-02, 1.0D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.507032 6 C s 149 -3.237501 6 C s 95 2.852717 4 C s 146 -2.685717 6 C px 174 2.609401 7 C py 361 -2.461351 14 O s 172 -2.110017 7 C s 91 1.886539 4 C s 177 1.781888 7 C px 257 1.780841 10 N s Vector 303 Occ=0.000000D+00 E= 3.670536D+00 MO Center= 9.2D-01, -4.2D-01, 1.5D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.134263 13 C s 118 -1.818800 5 C s 410 -1.474242 18 H s 172 -1.387579 7 C s 146 -1.377178 6 C px 337 1.376185 13 C pz 227 1.321028 9 C px 173 1.220101 7 C px 228 1.012658 9 C py 411 -0.984341 18 H s Vector 304 Occ=0.000000D+00 E= 3.698767D+00 MO Center= 6.6D-01, -1.5D-01, 7.4D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.193968 13 C s 91 -3.707089 4 C s 93 -2.761420 4 C py 336 -2.451123 13 C py 92 2.152109 4 C px 95 1.743603 4 C s 120 1.707770 5 C py 118 -1.696716 5 C s 149 -1.527729 6 C s 145 -1.494959 6 C s Vector 305 Occ=0.000000D+00 E= 3.705800D+00 MO Center= 9.8D-01, -1.3D-01, 1.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.858564 4 C s 118 -2.571653 5 C s 92 2.244738 4 C px 226 2.147756 9 C s 199 -1.901878 8 O s 335 -1.648184 13 C px 149 1.556317 6 C s 361 1.539809 14 O s 334 -1.416109 13 C s 95 -1.385651 4 C s Vector 306 Occ=0.000000D+00 E= 3.727363D+00 MO Center= 6.3D-01, -4.1D-01, -2.9D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -7.430292 6 C s 118 6.922021 5 C s 120 3.804282 5 C py 226 3.618898 9 C s 93 -2.751942 4 C py 149 2.640616 6 C s 41 -2.339166 2 N s 146 2.294157 6 C px 336 -2.003690 13 C py 95 -1.942847 4 C s Vector 307 Occ=0.000000D+00 E= 3.750271D+00 MO Center= 7.6D-01, -4.3D-02, 1.5D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.076741 5 C s 145 -4.401236 6 C s 226 3.989900 9 C s 172 -2.115377 7 C s 334 -2.077432 13 C s 93 1.853237 4 C py 41 1.498667 2 N s 227 1.504541 9 C px 91 -1.450965 4 C s 174 -1.364402 7 C py Vector 308 Occ=0.000000D+00 E= 3.758205D+00 MO Center= 5.2D-01, -3.8D-02, 3.4D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.665276 5 C s 334 -4.026567 13 C s 336 2.543770 13 C py 145 -2.471492 6 C s 410 2.307190 18 H s 92 -2.270994 4 C px 93 1.752778 4 C py 91 1.473094 4 C s 172 -1.477128 7 C s 229 1.478245 9 C pz Vector 309 Occ=0.000000D+00 E= 3.772528D+00 MO Center= 5.5D-01, -2.3D-01, -2.2D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 7.339044 4 C s 334 -6.917938 13 C s 118 -5.755150 5 C s 226 4.627760 9 C s 95 -4.431260 4 C s 149 3.966957 6 C s 337 -3.390386 13 C pz 172 3.354264 7 C s 145 -3.084319 6 C s 257 2.772308 10 N s Vector 310 Occ=0.000000D+00 E= 3.794834D+00 MO Center= 3.7D-01, -2.5D-01, -1.0D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 4.439818 9 C s 145 3.810569 6 C s 172 -3.375312 7 C s 337 -3.359885 13 C pz 334 -3.247840 13 C s 410 2.795591 18 H s 361 -2.272212 14 O s 174 1.926023 7 C py 333 -1.578916 13 C pz 411 1.493028 18 H s Vector 311 Occ=0.000000D+00 E= 3.815812D+00 MO Center= 5.2D-01, -7.6D-01, -1.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.561596 7 C s 226 -2.594482 9 C s 334 2.326326 13 C s 145 -2.240347 6 C s 95 2.158981 4 C s 149 -2.075278 6 C s 227 -2.009898 9 C px 228 1.716218 9 C py 118 -1.477376 5 C s 174 -1.435246 7 C py Vector 312 Occ=0.000000D+00 E= 3.831597D+00 MO Center= 2.0D-01, -2.5D-01, -1.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.937234 4 C s 226 -5.585807 9 C s 336 4.164354 13 C py 149 -3.368137 6 C s 95 2.879246 4 C s 41 -2.527482 2 N s 228 2.254315 9 C py 68 2.234906 3 O s 178 -1.939426 7 C py 93 1.906805 4 C py Vector 313 Occ=0.000000D+00 E= 3.844442D+00 MO Center= 8.9D-01, -6.4D-01, 8.1D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.444280 4 C s 226 -2.955395 9 C s 147 2.589137 6 C py 174 1.982760 7 C py 119 1.965165 5 C px 92 1.693508 4 C px 172 -1.541149 7 C s 257 1.529851 10 N s 336 1.384052 13 C py 14 1.276365 1 O s Vector 314 Occ=0.000000D+00 E= 3.871930D+00 MO Center= 4.1D-01, 1.1D-01, 1.2D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.740319 13 C s 172 3.174174 7 C s 91 -2.950117 4 C s 258 -1.439643 10 N px 95 1.409822 4 C s 147 -1.400286 6 C py 150 1.368684 6 C px 174 -1.370072 7 C py 145 -1.269717 6 C s 226 -1.264882 9 C s Vector 315 Occ=0.000000D+00 E= 3.889841D+00 MO Center= 6.5D-01, 8.3D-01, 3.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 6.289234 9 C s 118 -4.207769 5 C s 172 -3.722443 7 C s 145 2.935400 6 C s 92 2.682552 4 C px 410 2.612217 18 H s 173 2.140439 7 C px 334 -1.811106 13 C s 253 -1.570022 10 N s 336 -1.403135 13 C py Vector 316 Occ=0.000000D+00 E= 3.919451D+00 MO Center= 4.6D-01, 2.8D-01, 1.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.693802 7 C s 226 -7.023836 9 C s 145 -4.814793 6 C s 174 -3.073267 7 C py 199 2.854754 8 O s 228 2.764870 9 C py 173 -2.682450 7 C px 227 -2.669312 9 C px 118 2.632042 5 C s 95 -2.327767 4 C s Vector 317 Occ=0.000000D+00 E= 3.932449D+00 MO Center= 1.2D+00, 4.2D-02, 2.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.848692 13 C s 91 -2.499184 4 C s 390 -2.207926 16 H s 118 2.016113 5 C s 142 1.832670 6 C px 145 -1.787887 6 C s 93 -1.638041 4 C py 131 1.638954 5 C d -2 162 1.633464 6 C d 2 120 1.598310 5 C py Vector 318 Occ=0.000000D+00 E= 3.957920D+00 MO Center= 9.0D-01, 1.9D-01, 1.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.589527 13 C s 118 6.394379 5 C s 145 -5.777403 6 C s 226 -5.330646 9 C s 91 -4.654328 4 C s 172 4.545851 7 C s 174 -2.616852 7 C py 92 -2.569759 4 C px 146 2.571719 6 C px 120 2.263673 5 C py Vector 319 Occ=0.000000D+00 E= 3.991385D+00 MO Center= 6.5D-01, -2.1D-01, 9.3D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.160239 4 C s 149 -4.048999 6 C s 91 -2.948350 4 C s 118 2.527410 5 C s 257 -2.101962 10 N s 233 2.071536 9 C pz 119 -2.014279 5 C px 334 1.869520 13 C s 335 1.867247 13 C px 92 -1.780542 4 C px Vector 320 Occ=0.000000D+00 E= 4.009753D+00 MO Center= 4.3D-01, 4.3D-01, 3.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.816361 6 C s 95 3.549332 4 C s 232 2.357053 9 C py 178 -1.938569 7 C py 334 -1.768236 13 C s 231 1.720235 9 C px 108 -1.061551 4 C d 2 97 1.028479 4 C py 38 -0.904528 2 N px 145 0.894846 6 C s Vector 321 Occ=0.000000D+00 E= 4.027503D+00 MO Center= 3.3D-01, -1.4D-02, -8.5D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 4.233109 9 C s 145 3.825222 6 C s 172 -3.799469 7 C s 149 -3.769725 6 C s 95 3.216110 4 C s 91 2.860897 4 C s 162 2.683961 6 C d 2 334 -2.657436 13 C s 173 2.585613 7 C px 390 -2.389406 16 H s Vector 322 Occ=0.000000D+00 E= 4.045403D+00 MO Center= -7.9D-02, -4.2D-01, -5.8D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.313086 6 C s 95 4.206905 4 C s 334 3.284619 13 C s 227 2.625146 9 C px 226 -2.498787 9 C s 147 -2.425733 6 C py 119 -1.834989 5 C px 231 1.803205 9 C px 93 -1.721728 4 C py 131 -1.679779 5 C d -2 Vector 323 Occ=0.000000D+00 E= 4.070355D+00 MO Center= -4.0D-01, 4.0D-01, -9.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 1.768535 4 C s 119 1.629095 5 C px 147 1.593861 6 C py 227 1.418481 9 C px 172 -1.330593 7 C s 233 -1.148779 9 C pz 43 -1.066439 2 N py 253 0.969035 10 N s 97 0.961979 4 C py 410 -0.927164 18 H s Vector 324 Occ=0.000000D+00 E= 4.101743D+00 MO Center= 1.0D+00, -2.9D-01, 1.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.871997 13 C s 149 3.125231 6 C s 118 -2.721535 5 C s 95 -2.640576 4 C s 227 2.495032 9 C px 173 2.034615 7 C px 92 1.882471 4 C px 257 -1.726711 10 N s 91 1.502801 4 C s 199 -1.427639 8 O s Vector 325 Occ=0.000000D+00 E= 4.110479D+00 MO Center= 1.2D+00, -7.9D-01, 1.1D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.558799 6 C s 95 4.312676 4 C s 118 2.184315 5 C s 227 -2.035398 9 C px 173 -1.937764 7 C px 91 -1.841587 4 C s 92 -1.617179 4 C px 178 -1.535845 7 C py 172 1.487312 7 C s 334 -1.331170 13 C s Vector 326 Occ=0.000000D+00 E= 4.117838D+00 MO Center= 3.7D-01, 4.4D-01, 9.9D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.153881 13 C s 95 2.975246 4 C s 149 -2.680474 6 C s 227 2.056152 9 C px 239 -1.989490 9 C d -2 118 -1.855474 5 C s 172 -1.826680 7 C s 145 1.799551 6 C s 173 1.615567 7 C px 147 -1.443305 6 C py Vector 327 Occ=0.000000D+00 E= 4.138073D+00 MO Center= 1.3D+00, -1.7D-01, 2.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.624636 6 C s 95 -4.101541 4 C s 172 2.268379 7 C s 334 2.267150 13 C s 91 -2.243675 4 C s 231 -2.079806 9 C px 145 -2.047526 6 C s 226 -1.861115 9 C s 119 -1.700381 5 C px 118 1.572372 5 C s Vector 328 Occ=0.000000D+00 E= 4.151142D+00 MO Center= 6.0D-01, -3.5D-01, 5.9D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.010019 6 C s 95 -3.524287 4 C s 172 -2.734030 7 C s 41 -2.052411 2 N s 91 2.048563 4 C s 145 1.746514 6 C s 390 1.657230 16 H s 177 -1.530692 7 C px 162 -1.373759 6 C d 2 340 -1.368473 13 C py Vector 329 Occ=0.000000D+00 E= 4.166739D+00 MO Center= 1.4D+00, -1.2D+00, 1.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.826594 7 C s 93 1.509781 4 C py 336 1.493785 13 C py 119 -1.228906 5 C px 91 -1.193758 4 C s 239 -1.151044 9 C d -2 226 -1.033065 9 C s 256 0.895168 10 N pz 147 -0.880754 6 C py 146 0.856686 6 C px Vector 330 Occ=0.000000D+00 E= 4.196818D+00 MO Center= 7.1D-01, 4.5D-01, 3.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.059829 6 C s 95 4.796500 4 C s 91 -2.810006 4 C s 226 -2.709315 9 C s 231 2.158086 9 C px 118 2.053904 5 C s 37 1.948673 2 N s 178 -1.933805 7 C py 380 -1.729937 15 H s 337 1.663872 13 C pz Vector 331 Occ=0.000000D+00 E= 4.228315D+00 MO Center= 1.0D-01, 2.2D-01, -3.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.873368 4 C s 149 3.030846 6 C s 172 2.839145 7 C s 95 -2.523771 4 C s 118 -2.249633 5 C s 227 -2.150063 9 C px 334 -1.914598 13 C s 173 -1.488323 7 C px 93 1.454355 4 C py 145 1.377383 6 C s Vector 332 Occ=0.000000D+00 E= 4.276682D+00 MO Center= 1.2D+00, 8.5D-02, 3.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.018648 9 C s 257 -1.991222 10 N s 145 -1.757457 6 C s 172 -1.373440 7 C s 173 1.362728 7 C px 41 1.105747 2 N s 95 -1.019085 4 C s 108 1.014752 4 C d 2 231 -0.957033 9 C px 93 -0.945696 4 C py Vector 333 Occ=0.000000D+00 E= 4.294696D+00 MO Center= 4.6D-02, 1.9D-01, -3.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.493947 7 C s 226 -5.420541 9 C s 334 3.624403 13 C s 91 -3.456755 4 C s 41 3.026174 2 N s 335 3.038056 13 C px 145 -2.774879 6 C s 380 2.443720 15 H s 199 -2.037661 8 O s 37 -2.027164 2 N s Vector 334 Occ=0.000000D+00 E= 4.350357D+00 MO Center= 9.9D-01, 1.6D-01, 1.9D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.925818 6 C s 95 -2.627431 4 C s 172 2.082593 7 C s 227 -2.017785 9 C px 336 -1.904107 13 C py 226 -1.880556 9 C s 104 1.729816 4 C d -2 401 1.675502 17 H s 131 1.537915 5 C d -2 150 -1.471387 6 C px Vector 335 Occ=0.000000D+00 E= 4.375217D+00 MO Center= 7.1D-01, -1.4D-01, 2.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.872971 6 C s 172 -7.529655 7 C s 334 -6.545801 13 C s 226 6.208701 9 C s 118 -6.109420 5 C s 91 4.541884 4 C s 174 3.888811 7 C py 228 -3.518066 9 C py 146 -3.349537 6 C px 120 -2.809177 5 C py Vector 336 Occ=0.000000D+00 E= 4.395640D+00 MO Center= 4.2D-01, 8.0D-01, 2.5D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -3.021863 6 C s 390 2.811508 16 H s 118 2.753074 5 C s 162 -2.692646 6 C d 2 95 -2.481930 4 C s 149 2.413147 6 C s 185 2.212643 7 C d -2 380 -2.010741 15 H s 91 -1.966583 4 C s 131 -1.549110 5 C d -2 Vector 337 Occ=0.000000D+00 E= 4.421707D+00 MO Center= -6.4D-01, 3.6D-01, -1.1D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -4.008099 13 C s 226 3.802104 9 C s 149 -3.408814 6 C s 95 2.998707 4 C s 421 -2.267143 19 H s 147 -2.026378 6 C py 365 1.970444 14 O s 91 1.913655 4 C s 173 1.764182 7 C px 390 1.651466 16 H s Vector 338 Occ=0.000000D+00 E= 4.441340D+00 MO Center= 2.9D-01, -6.5D-01, 1.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 7.688139 5 C s 172 7.484690 7 C s 91 -6.963865 4 C s 226 -5.453204 9 C s 145 -4.902956 6 C s 119 -3.288874 5 C px 149 3.277788 6 C s 95 -3.209904 4 C s 92 -3.051849 4 C px 337 2.677498 13 C pz Vector 339 Occ=0.000000D+00 E= 4.462941D+00 MO Center= 1.2D+00, -2.2D-01, 8.5D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 173 6.026959 7 C px 226 5.524258 9 C s 147 -5.288242 6 C py 91 -4.872653 4 C s 119 -3.944441 5 C px 227 3.820385 9 C px 174 -3.540215 7 C py 145 -3.382795 6 C s 92 -2.685747 4 C px 118 2.014338 5 C s Vector 340 Occ=0.000000D+00 E= 4.474904D+00 MO Center= -9.3D-01, 2.6D-01, -5.7D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 6.590533 13 C py 91 5.947692 4 C s 95 -5.628613 4 C s 149 5.435591 6 C s 93 4.324182 4 C py 335 -3.085120 13 C px 334 -2.523761 13 C s 227 2.359061 9 C px 178 1.852394 7 C py 120 -1.762832 5 C py Vector 341 Occ=0.000000D+00 E= 4.521421D+00 MO Center= 1.2D+00, -7.8D-02, 3.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 7.235327 5 C s 145 -6.464396 6 C s 226 -4.757532 9 C s 147 4.146255 6 C py 172 3.931940 7 C s 173 -3.873022 7 C px 334 3.739641 13 C s 120 3.468135 5 C py 93 -3.157686 4 C py 227 -2.844689 9 C px Vector 342 Occ=0.000000D+00 E= 4.603019D+00 MO Center= -4.9D-01, 1.8D+00, 7.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.003940 4 C s 227 3.012178 9 C px 336 2.882967 13 C py 173 2.459389 7 C px 172 -2.409351 7 C s 311 -1.886469 12 O s 257 1.809790 10 N s 252 1.598106 10 N pz 260 1.560203 10 N pz 258 1.402588 10 N px Vector 343 Occ=0.000000D+00 E= 4.635275D+00 MO Center= -1.6D-01, -2.2D+00, -4.7D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 119 3.413785 5 C px 334 3.202156 13 C s 149 2.990311 6 C s 92 2.937507 4 C px 95 -2.902419 4 C s 14 -2.450928 1 O s 93 -2.313867 4 C py 42 2.074054 2 N px 147 1.978772 6 C py 68 1.743166 3 O s Vector 344 Occ=0.000000D+00 E= 4.702882D+00 MO Center= 5.4D-02, -3.3D-01, 2.8D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.370194 6 C s 95 2.913461 4 C s 149 -2.856542 6 C s 390 -2.302219 16 H s 231 1.730570 9 C px 334 -1.677676 13 C s 162 1.597387 6 C d 2 42 -1.263488 2 N px 142 1.260511 6 C px 14 1.231618 1 O s Vector 345 Occ=0.000000D+00 E= 4.758335D+00 MO Center= 7.3D-01, -6.4D-01, 7.4D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.755197 5 C s 149 -5.934585 6 C s 95 5.844611 4 C s 145 -3.982850 6 C s 91 -3.735440 4 C s 380 -3.573695 15 H s 178 -2.475605 7 C py 131 -2.190129 5 C d -2 174 -2.196142 7 C py 199 1.852896 8 O s Vector 346 Occ=0.000000D+00 E= 4.887413D+00 MO Center= -3.7D-01, 1.1D+00, 4.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 5.509364 9 C s 253 -3.504087 10 N s 173 1.511124 7 C px 172 -1.478891 7 C s 91 -1.450034 4 C s 149 -1.432659 6 C s 224 1.367548 9 C py 95 1.344815 4 C s 37 1.335872 2 N s 177 1.199473 7 C px Vector 347 Occ=0.000000D+00 E= 4.903601D+00 MO Center= 1.5D-01, -1.4D+00, -2.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.019764 4 C s 95 -3.941822 4 C s 149 3.731110 6 C s 37 -3.578746 2 N s 226 3.238417 9 C s 145 -2.321163 6 C s 150 -2.312770 6 C px 334 -2.263202 13 C s 118 -2.131809 5 C s 231 -1.728880 9 C px Vector 348 Occ=0.000000D+00 E= 5.036196D+00 MO Center= -1.7D-01, -1.6D+00, -3.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.916883 7 C s 37 1.886320 2 N s 91 -1.853692 4 C s 95 -1.607360 4 C s 145 -1.340162 6 C s 149 1.012761 6 C s 93 0.983053 4 C py 174 -0.963955 7 C py 147 -0.948968 6 C py 119 -0.877463 5 C px Vector 349 Occ=0.000000D+00 E= 5.056006D+00 MO Center= -1.1D-01, 3.5D-01, 3.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 2.797534 7 C s 145 -2.511336 6 C s 226 -2.352326 9 C s 334 2.104571 13 C s 228 1.308967 9 C py 120 1.043596 5 C py 227 -1.021839 9 C px 91 -0.933575 4 C s 174 -0.873420 7 C py 335 0.853248 13 C px Vector 350 Occ=0.000000D+00 E= 5.062888D+00 MO Center= -1.4D-01, 1.7D-01, 2.7D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.575496 6 C s 226 2.782978 9 C s 118 -1.936754 5 C s 334 -1.715444 13 C s 149 1.638386 6 C s 174 1.574205 7 C py 253 -1.567456 10 N s 95 -1.269649 4 C s 120 -1.240870 5 C py 337 -1.222704 13 C pz Vector 351 Occ=0.000000D+00 E= 5.079210D+00 MO Center= -4.9D-01, -2.0D+00, -5.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 1.701986 4 C px 118 -1.666584 5 C s 149 -1.645314 6 C s 119 1.505838 5 C px 226 -1.311215 9 C s 95 1.138813 4 C s 93 -1.091358 4 C py 147 0.939332 6 C py 46 0.909932 2 N d -1 173 -0.906931 7 C px Vector 352 Occ=0.000000D+00 E= 5.124030D+00 MO Center= -4.4D-01, 1.5D+00, 6.1D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.648637 13 C s 91 -2.506578 4 C s 95 2.176956 4 C s 149 -1.949356 6 C s 227 1.926601 9 C px 145 -1.824895 6 C s 228 1.739671 9 C py 174 -1.472312 7 C py 172 -1.407201 7 C s 257 -1.382570 10 N s Vector 353 Occ=0.000000D+00 E= 5.185310D+00 MO Center= 5.3D-01, 1.7D+00, 1.0D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.706606 13 C s 145 -2.021906 6 C s 227 1.991576 9 C px 91 -1.878588 4 C s 95 -1.760111 4 C s 173 1.761268 7 C px 149 1.696967 6 C s 174 -1.449666 7 C py 179 1.214444 7 C pz 147 -1.021112 6 C py Vector 354 Occ=0.000000D+00 E= 5.209997D+00 MO Center= 1.5D-01, -7.0D-01, 1.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.450481 9 C s 118 -2.217243 5 C s 124 1.735099 5 C py 336 -1.737531 13 C py 311 -1.521279 12 O s 260 1.345216 10 N pz 284 1.336571 11 O s 145 1.326016 6 C s 14 -1.238301 1 O s 233 -1.165989 9 C pz Vector 355 Occ=0.000000D+00 E= 5.222961D+00 MO Center= -1.4D-01, 1.8D-01, 2.5D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.977051 4 C s 149 -2.970364 6 C s 284 -1.936269 11 O s 311 1.687686 12 O s 260 -1.359821 10 N pz 258 -1.306808 10 N px 336 1.199894 13 C py 150 1.191312 6 C px 143 -1.132963 6 C py 231 1.128185 9 C px Vector 356 Occ=0.000000D+00 E= 5.226273D+00 MO Center= -3.0D-01, -2.7D+00, -7.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.847136 1 O s 95 1.760933 4 C s 149 -1.649102 6 C s 43 1.574904 2 N py 91 -1.342047 4 C s 68 -1.244396 3 O s 340 1.162407 13 C py 97 -1.127696 4 C py 9 1.097593 1 O pz 226 1.090534 9 C s Vector 357 Occ=0.000000D+00 E= 5.230514D+00 MO Center= 1.5D-01, 9.9D-01, 7.0D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 -2.159260 13 C py 311 2.063663 12 O s 257 -1.765607 10 N s 233 1.423107 9 C pz 92 1.349088 4 C px 260 -1.341570 10 N pz 14 -1.283630 1 O s 229 -1.283374 9 C pz 228 -1.189964 9 C py 41 1.183101 2 N s Vector 358 Occ=0.000000D+00 E= 5.237223D+00 MO Center= -8.2D-01, 3.7D-01, 1.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 2.016938 11 O s 232 1.751724 9 C py 68 1.475231 3 O s 258 1.431452 10 N px 95 1.304274 4 C s 42 1.228107 2 N px 149 -1.197693 6 C s 178 -1.195347 7 C py 334 -1.158400 13 C s 311 -1.140785 12 O s Vector 359 Occ=0.000000D+00 E= 5.246147D+00 MO Center= -1.4D+00, -1.3D+00, -5.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 1.395569 11 O s 63 -1.123576 3 O pz 258 1.120978 10 N px 232 1.016054 9 C py 257 -0.998135 10 N s 59 0.903981 3 O pz 44 0.870222 2 N pz 67 0.848279 3 O pz 92 0.806713 4 C px 172 -0.772798 7 C s Vector 360 Occ=0.000000D+00 E= 5.255622D+00 MO Center= -6.8D-01, 2.4D-01, 2.6D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.642453 6 C s 95 -2.305663 4 C s 257 -1.940444 10 N s 68 -1.906644 3 O s 311 1.685864 12 O s 253 1.626058 10 N s 42 -1.529528 2 N px 231 -1.442175 9 C px 41 1.365262 2 N s 260 -1.270569 10 N pz Vector 361 Occ=0.000000D+00 E= 5.270944D+00 MO Center= -2.4D-01, 1.2D+00, 9.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.113900 3 O s 42 1.872834 2 N px 334 1.596278 13 C s 14 -1.573901 1 O s 227 1.569689 9 C px 150 -1.511658 6 C px 95 -1.496955 4 C s 149 1.315322 6 C s 340 -1.312351 13 C py 145 -1.132166 6 C s Vector 362 Occ=0.000000D+00 E= 5.287959D+00 MO Center= 1.6D-01, -1.5D+00, -2.2D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.487147 6 C s 95 5.307546 4 C s 43 -2.430872 2 N py 14 -2.301580 1 O s 177 1.970704 7 C px 91 1.787187 4 C s 123 1.569647 5 C px 178 -1.506918 7 C py 37 -1.416558 2 N s 232 1.397719 9 C py Vector 363 Occ=0.000000D+00 E= 5.291382D+00 MO Center= -6.7D-01, 1.4D+00, 3.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.423373 4 C s 149 -3.987893 6 C s 340 2.580908 13 C py 284 2.515002 11 O s 257 -2.460967 10 N s 177 1.707503 7 C px 118 -1.584250 5 C s 14 1.575088 1 O s 258 1.543135 10 N px 42 -1.420689 2 N px Vector 364 Occ=0.000000D+00 E= 5.319116D+00 MO Center= -4.1D-01, -8.3D-01, -1.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -3.335273 9 C s 41 3.226308 2 N s 149 -2.391870 6 C s 95 2.017911 4 C s 334 1.901521 13 C s 380 1.892200 15 H s 37 -1.846562 2 N s 104 1.801548 4 C d -2 68 -1.771264 3 O s 93 -1.457816 4 C py Vector 365 Occ=0.000000D+00 E= 5.340855D+00 MO Center= -2.9D-01, -4.2D-01, -3.2D-03, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.831189 6 C s 226 -2.757233 9 C s 95 -2.571503 4 C s 118 2.182116 5 C s 91 -2.121438 4 C s 145 -1.802285 6 C s 172 1.715598 7 C s 162 -1.478102 6 C d 2 334 1.459706 13 C s 231 -1.402888 9 C px Vector 366 Occ=0.000000D+00 E= 5.388490D+00 MO Center= 2.0D-01, -1.3D-01, 1.3D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 143 1.931483 6 C py 115 1.901649 5 C px 41 -1.706626 2 N s 88 1.706373 4 C px 91 1.604498 4 C s 169 -1.517102 7 C px 257 1.465970 10 N s 145 1.368575 6 C s 226 -1.315290 9 C s 149 -1.295633 6 C s Vector 367 Occ=0.000000D+00 E= 5.410704D+00 MO Center= -8.0D-01, 2.0D-01, -1.4D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 2.779177 13 C py 68 2.305825 3 O s 41 -2.061636 2 N s 340 -2.041007 13 C py 227 1.945438 9 C px 172 -1.777845 7 C s 42 1.752833 2 N px 233 1.447918 9 C pz 232 1.306776 9 C py 365 1.301242 14 O s Vector 368 Occ=0.000000D+00 E= 5.600892D+00 MO Center= -7.9D-01, 1.4D+00, 3.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.092699 6 C s 95 -2.795625 4 C s 257 -2.505174 10 N s 334 -1.914523 13 C s 231 -1.856614 9 C px 118 -1.746526 5 C s 41 1.645250 2 N s 145 1.515299 6 C s 307 -1.394961 12 O s 311 1.374414 12 O s Vector 369 Occ=0.000000D+00 E= 5.615638D+00 MO Center= -5.1D-01, 1.8D+00, 7.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 2.711331 10 N s 149 -1.747811 6 C s 255 -1.526678 10 N py 269 1.497605 10 N d 1 227 1.449287 9 C px 280 1.442982 11 O s 95 1.398775 4 C s 231 1.386576 9 C px 41 -1.164248 2 N s 365 1.101653 14 O s Vector 370 Occ=0.000000D+00 E= 5.653285D+00 MO Center= -8.2D-01, -2.4D+00, -6.8D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.333192 2 N s 93 2.258197 4 C py 39 2.179274 2 N py 50 2.041298 2 N d -2 334 -1.754326 13 C s 38 1.534915 2 N px 97 1.530425 4 C py 149 -1.466763 6 C s 104 -1.441203 4 C d -2 10 1.272712 1 O s Vector 371 Occ=0.000000D+00 E= 5.699147D+00 MO Center= -6.9D-01, -1.1D+00, -6.5D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.119672 13 C s 54 2.009555 2 N d 2 91 -1.847979 4 C s 108 1.637707 4 C d 2 14 -1.524890 1 O s 365 -1.352909 14 O s 257 1.293253 10 N s 104 1.258272 4 C d -2 68 1.217004 3 O s 341 -1.129920 13 C pz Vector 372 Occ=0.000000D+00 E= 5.718291D+00 MO Center= -7.8D-01, -2.4D-01, -1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.699616 9 C s 149 -2.214458 6 C s 95 2.191884 4 C s 361 -1.835478 14 O s 341 1.422516 13 C pz 340 1.351222 13 C py 54 1.239723 2 N d 2 360 -1.241413 14 O pz 337 -1.187623 13 C pz 37 -1.124313 2 N s Vector 373 Occ=0.000000D+00 E= 5.821746D+00 MO Center= 1.9D+00, 1.6D+00, 9.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 3.953391 8 O s 227 2.453851 9 C px 95 -2.367801 4 C s 173 2.304231 7 C px 334 2.286948 13 C s 257 2.260014 10 N s 149 2.193578 6 C s 172 -2.200106 7 C s 91 -2.070114 4 C s 185 -1.828191 7 C d -2 Vector 374 Occ=0.000000D+00 E= 6.148099D+00 MO Center= -7.6D-01, 1.9D+00, 6.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.421858 10 N s 253 -2.880651 10 N s 280 1.854373 11 O s 307 1.648239 12 O s 311 -1.635983 12 O s 284 -1.347054 11 O s 226 1.131329 9 C s 251 -1.121223 10 N py 306 -1.035382 12 O pz 37 -1.023559 2 N s Vector 375 Occ=0.000000D+00 E= 6.189564D+00 MO Center= -8.5D-01, -1.2D+00, -9.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.472893 4 C s 149 -4.262517 6 C s 91 -3.334250 4 C s 41 -2.984885 2 N s 37 2.693630 2 N s 336 -2.030594 13 C py 64 -1.773043 3 O s 10 -1.632136 1 O s 14 1.604182 1 O s 340 1.569744 13 C py Vector 376 Occ=0.000000D+00 E= 6.225349D+00 MO Center= -8.0D-01, -6.4D-01, -1.3D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 -1.942212 2 N s 37 1.812131 2 N s 336 1.627648 13 C py 95 1.600088 4 C s 149 -1.493806 6 C s 420 -1.415521 19 H s 359 1.229611 14 O py 64 -1.220576 3 O s 361 1.221806 14 O s 10 -1.196425 1 O s Vector 377 Occ=0.000000D+00 E= 6.337763D+00 MO Center= 2.0D+00, 1.6D+00, 9.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.942469 6 C s 95 2.689443 4 C s 196 -1.929015 8 O px 185 -1.655617 7 C d -2 162 1.486369 6 C d 2 227 -1.414132 9 C px 390 -1.391395 16 H s 177 1.267741 7 C px 172 1.184541 7 C s 170 -1.171977 7 C py Vector 378 Occ=0.000000D+00 E= 6.492700D+00 MO Center= -8.0D-01, 2.4D+00, 1.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 3.117213 12 O s 280 -2.736998 11 O s 311 -2.337302 12 O s 252 -2.011242 10 N pz 284 1.935617 11 O s 256 -1.649755 10 N pz 260 1.585682 10 N pz 149 -1.514130 6 C s 95 1.480857 4 C s 306 -1.445573 12 O pz Vector 379 Occ=0.000000D+00 E= 6.508175D+00 MO Center= -9.7D-01, -2.8D+00, -8.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -3.126287 3 O s 10 2.958589 1 O s 14 -2.318104 1 O s 68 2.170842 3 O s 34 -2.005144 2 N px 38 -1.833460 2 N px 42 1.743878 2 N px 334 1.570878 13 C s 61 -1.484877 3 O px 118 -1.378576 5 C s Vector 380 Occ=0.000000D+00 E= 6.936719D+00 MO Center= -6.4D-01, -2.9D+00, -8.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.948784 2 N s 95 -0.941083 4 C s 149 0.921518 6 C s 21 -0.809206 1 O d 1 93 0.571244 4 C py 73 -0.537779 3 O d -1 145 0.519108 6 C s 178 0.486829 7 C py 26 0.398353 1 O d 1 91 -0.395983 4 C s Vector 381 Occ=0.000000D+00 E= 6.944381D+00 MO Center= -5.4D-01, 2.3D+00, 1.5D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -1.016279 6 C s 95 0.942605 4 C s 319 0.846797 12 O d 2 91 0.753492 4 C s 226 -0.735374 9 C s 253 0.521196 10 N s 336 0.506712 13 C py 145 0.447004 6 C s 228 -0.425212 9 C py 324 -0.418962 12 O d 2 Vector 382 Occ=0.000000D+00 E= 6.968328D+00 MO Center= -1.4D+00, -2.4D+00, -7.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.458112 6 C s 95 -1.157839 4 C s 92 0.930462 4 C px 334 0.917412 13 C s 73 -0.857023 3 O d -1 231 -0.734023 9 C px 93 -0.722323 4 C py 178 0.619390 7 C py 232 -0.543873 9 C py 336 -0.527354 13 C py Vector 383 Occ=0.000000D+00 E= 6.992015D+00 MO Center= -5.3D-01, 2.1D+00, 1.6D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.308889 10 N s 149 -1.085507 6 C s 280 1.017528 11 O s 315 0.920227 12 O d -2 95 0.841301 4 C s 145 -0.819108 6 C s 256 0.750350 10 N pz 254 0.718646 10 N px 174 -0.687053 7 C py 307 -0.676293 12 O s Vector 384 Occ=0.000000D+00 E= 6.995486D+00 MO Center= -1.2D+00, 2.0D+00, 4.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.857676 10 N s 227 1.714722 9 C px 336 1.393284 13 C py 172 -1.198307 7 C s 173 0.933870 7 C px 149 -0.897917 6 C s 92 -0.866377 4 C px 91 0.836478 4 C s 335 -0.699937 13 C px 93 0.661804 4 C py Vector 385 Occ=0.000000D+00 E= 7.010587D+00 MO Center= -7.9D-01, -1.8D+00, -6.1D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.312683 2 N s 149 -1.214071 6 C s 95 0.984626 4 C s 118 0.856332 5 C s 334 -0.730801 13 C s 93 0.648297 4 C py 227 0.609724 9 C px 20 0.584633 1 O d 0 172 -0.569379 7 C s 256 -0.557933 10 N pz Vector 386 Occ=0.000000D+00 E= 7.035467D+00 MO Center= -6.6D-01, 5.9D-01, -6.4D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -1.970765 6 C s 95 1.868876 4 C s 93 -1.468282 4 C py 336 -1.436187 13 C py 118 -1.428232 5 C s 38 -0.994628 2 N px 64 -0.904642 3 O s 145 0.876495 6 C s 92 0.807971 4 C px 231 0.760859 9 C px Vector 387 Occ=0.000000D+00 E= 7.044785D+00 MO Center= -1.4D+00, -1.4D+00, -5.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 2.049757 13 C py 118 -1.601109 5 C s 91 1.533991 4 C s 227 1.514013 9 C px 172 -1.366062 7 C s 145 1.192408 6 C s 10 1.152873 1 O s 120 -1.007445 5 C py 93 0.983597 4 C py 173 0.934205 7 C px Vector 388 Occ=0.000000D+00 E= 7.056026D+00 MO Center= 1.7D+00, 1.8D+00, 8.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.346743 7 C s 145 -1.132751 6 C s 118 1.025639 5 C s 226 -0.728672 9 C s 210 0.709043 8 O d 1 257 -0.709964 10 N s 174 -0.658372 7 C py 208 0.634859 8 O d -1 149 0.592298 6 C s 307 -0.574981 12 O s Vector 389 Occ=0.000000D+00 E= 7.118698D+00 MO Center= 1.7D+00, 1.6D+00, 7.9D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -1.355893 6 C s 95 1.316527 4 C s 253 -0.750241 10 N s 208 0.732463 8 O d -1 228 0.704597 9 C py 232 0.677374 9 C py 178 -0.611225 7 C py 335 0.581025 13 C px 209 0.565059 8 O d 0 213 -0.491287 8 O d -1 Vector 390 Occ=0.000000D+00 E= 7.124796D+00 MO Center= -8.1D-01, -2.4D+00, -7.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -1.481286 13 C s 91 1.416618 4 C s 149 -0.944746 6 C s 95 0.829036 4 C s 172 -0.730670 7 C s 19 -0.683060 1 O d -1 75 -0.678863 3 O d 1 93 0.556997 4 C py 24 0.498948 1 O d -1 80 0.494238 3 O d 1 Vector 391 Occ=0.000000D+00 E= 7.143141D+00 MO Center= -8.1D-01, 2.0D+00, 8.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.475583 9 C s 336 -1.392484 13 C py 334 -1.302469 13 C s 91 -0.726286 4 C s 337 -0.719566 13 C pz 228 -0.659891 9 C py 292 0.625860 11 O d 2 172 -0.604233 7 C s 410 0.575464 18 H s 257 0.532212 10 N s Vector 392 Occ=0.000000D+00 E= 7.156272D+00 MO Center= -8.0D-01, -1.3D-01, -1.2D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 373 0.850833 14 O d 2 92 0.716374 4 C px 378 -0.555631 14 O d 2 284 0.539328 11 O s 119 0.535425 5 C px 336 -0.503071 13 C py 351 0.483156 13 C d 2 75 -0.435103 3 O d 1 228 -0.428331 9 C py 118 -0.416232 5 C s Vector 393 Occ=0.000000D+00 E= 7.171354D+00 MO Center= -1.0D+00, -1.9D+00, -8.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.325692 5 C s 92 -2.095979 4 C px 334 -1.869897 13 C s 93 1.506149 4 C py 119 -1.326765 5 C px 336 1.202460 13 C py 94 -0.834386 4 C pz 75 -0.655395 3 O d 1 39 -0.610461 2 N py 145 -0.571352 6 C s Vector 394 Occ=0.000000D+00 E= 7.173601D+00 MO Center= -1.0D+00, 2.3D+00, 8.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 2.473692 9 C px 334 1.945108 13 C s 172 -1.541898 7 C s 336 1.468332 13 C py 173 1.304034 7 C px 174 -1.191978 7 C py 229 1.182870 9 C pz 228 1.143871 9 C py 337 0.867507 13 C pz 145 -0.777299 6 C s Vector 395 Occ=0.000000D+00 E= 7.222290D+00 MO Center= -1.0D+00, 7.9D-02, -2.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 1.034871 9 C s 334 -0.849293 13 C s 256 -0.724200 10 N pz 38 0.572867 2 N px 307 0.570828 12 O s 92 -0.549162 4 C px 39 -0.523882 2 N py 93 0.526241 4 C py 173 0.505867 7 C px 72 -0.499783 3 O d -2 Vector 396 Occ=0.000000D+00 E= 7.250279D+00 MO Center= -8.8D-01, -3.3D-01, 3.5D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.455224 7 C s 118 1.425739 5 C s 334 -1.018993 13 C s 145 -0.905049 6 C s 149 0.880503 6 C s 92 -0.869712 4 C px 95 -0.828367 4 C s 284 -0.677460 11 O s 119 -0.639304 5 C px 227 -0.578864 9 C px Vector 397 Occ=0.000000D+00 E= 7.289275D+00 MO Center= -2.8D-01, -2.4D-01, -8.8D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.146412 7 C s 226 -2.269021 9 C s 336 2.024393 13 C py 145 -1.574798 6 C s 228 1.379911 9 C py 118 1.193844 5 C s 284 -1.142552 11 O s 199 -1.064112 8 O s 335 0.996068 13 C px 38 0.846867 2 N px Vector 398 Occ=0.000000D+00 E= 7.315382D+00 MO Center= 1.9D-01, 1.0D+00, 9.1D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 2.837696 7 C s 199 -2.177622 8 O s 145 -2.119932 6 C s 149 1.993469 6 C s 226 1.835282 9 C s 95 -1.520445 4 C s 336 -1.370981 13 C py 201 1.187088 8 O py 178 1.087896 7 C py 93 -1.009368 4 C py Vector 399 Occ=0.000000D+00 E= 7.319604D+00 MO Center= 5.6D-01, 1.4D+00, 1.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.214995 7 C s 199 -2.350926 8 O s 226 -2.149329 9 C s 145 -2.057059 6 C s 118 1.712528 5 C s 203 -1.396845 8 O s 201 1.361778 8 O py 92 -1.141867 4 C px 257 1.081158 10 N s 400 1.023957 17 H s Vector 400 Occ=0.000000D+00 E= 7.364352D+00 MO Center= -9.6D-01, 1.6D+00, -1.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.426853 9 C s 253 -1.917579 10 N s 172 -1.798096 7 C s 91 -1.765509 4 C s 257 -1.623171 10 N s 361 1.303653 14 O s 173 1.203624 7 C px 284 1.148645 11 O s 365 1.107348 14 O s 227 1.090750 9 C px Vector 401 Occ=0.000000D+00 E= 7.374291D+00 MO Center= -1.0D+00, -1.8D+00, -9.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.241208 4 C s 37 -2.507165 2 N s 41 -2.482880 2 N s 336 1.991661 13 C py 39 -1.762067 2 N py 172 -1.724320 7 C s 92 -1.619822 4 C px 95 1.154913 4 C s 199 1.155754 8 O s 226 -1.129813 9 C s Vector 402 Occ=0.000000D+00 E= 7.406134D+00 MO Center= -8.4D-01, 2.5D-01, -1.4D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.011098 13 C s 361 -1.829593 14 O s 149 1.812050 6 C s 365 -1.646602 14 O s 95 -1.415405 4 C s 253 -1.146520 10 N s 227 1.028407 9 C px 364 -0.915768 14 O pz 172 -0.884030 7 C s 337 -0.887346 13 C pz Vector 403 Occ=0.000000D+00 E= 7.445217D+00 MO Center= -3.8D-01, 6.4D-01, 6.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 2.713759 2 N s 253 2.499978 10 N s 307 -1.878737 12 O s 311 -1.584459 12 O s 226 1.502715 9 C s 10 -1.402964 1 O s 256 1.329774 10 N pz 257 -1.304096 10 N s 310 1.295441 12 O pz 91 -1.204035 4 C s Vector 404 Occ=0.000000D+00 E= 7.454429D+00 MO Center= -3.1D-03, -9.8D-01, -9.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 3.456891 2 N s 14 -2.234799 1 O s 311 1.916913 12 O s 10 -1.854140 1 O s 284 -1.528701 11 O s 256 -1.295943 10 N pz 43 -1.262515 2 N py 12 -1.194567 1 O py 68 1.182011 3 O s 260 -1.166567 10 N pz Vector 405 Occ=0.000000D+00 E= 7.462743D+00 MO Center= 1.2D+00, 1.7D+00, 1.0D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -1.825045 12 O s 284 1.670203 11 O s 334 1.436152 13 C s 14 1.388720 1 O s 307 -1.371052 12 O s 95 1.359672 4 C s 253 1.330285 10 N s 256 1.304280 10 N pz 189 -1.229378 7 C d 2 260 1.216206 10 N pz Vector 406 Occ=0.000000D+00 E= 7.470167D+00 MO Center= -1.2D+00, 1.7D+00, 1.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 3.460873 11 O s 311 -2.820708 12 O s 253 -2.726067 10 N s 280 2.454699 11 O s 260 2.309942 10 N pz 256 1.786899 10 N pz 14 -1.702089 1 O s 226 -1.704387 9 C s 254 1.696696 10 N px 258 1.577681 10 N px Vector 407 Occ=0.000000D+00 E= 7.475710D+00 MO Center= -1.5D+00, -2.0D+00, -7.6D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.715256 3 O s 14 -3.132317 1 O s 38 2.748272 2 N px 64 2.544903 3 O s 42 2.451265 2 N px 37 -2.400667 2 N s 92 -2.227822 4 C px 65 1.960122 3 O px 118 1.867540 5 C s 43 -1.566682 2 N py Vector 408 Occ=0.000000D+00 E= 7.641060D+00 MO Center= 2.2D+00, 1.9D+00, 1.0D+00, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.275461 4 C s 149 -2.235081 6 C s 145 2.191074 6 C s 400 -2.171280 17 H s 200 2.047492 8 O px 174 1.953037 7 C py 177 1.543613 7 C px 203 -1.452180 8 O s 334 -1.278637 13 C s 118 -1.141588 5 C s Vector 409 Occ=0.000000D+00 E= 7.705076D+00 MO Center= -8.6D-01, 3.0D-01, -1.9D+00, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.211911 6 C s 420 -2.136212 19 H s 365 -2.012142 14 O s 334 1.872596 13 C s 95 -1.617756 4 C s 231 -1.511296 9 C px 363 1.414961 14 O py 362 -1.201619 14 O px 364 -1.083385 14 O pz 341 -0.994157 13 C pz Vector 410 Occ=0.000000D+00 E= 2.396301D+01 MO Center= 1.0D+00, -4.0D-01, 1.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.259883 4 C s 149 -1.998828 6 C s 110 1.057255 5 C s 137 1.030811 6 C s 83 1.008241 4 C s 109 -0.968782 5 C s 136 -0.945586 6 C s 164 0.940878 7 C s 41 -0.931342 2 N s 82 -0.923827 4 C s Vector 411 Occ=0.000000D+00 E= 2.420498D+01 MO Center= -8.0D-02, -2.5D-01, -2.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 326 1.733361 13 C s 334 1.612428 13 C s 325 -1.572459 13 C s 83 -0.996035 4 C s 82 0.904532 4 C s 93 -0.872638 4 C py 335 0.842521 13 C px 137 0.823786 6 C s 330 -0.750946 13 C s 91 -0.745633 4 C s Vector 412 Occ=0.000000D+00 E= 2.429110D+01 MO Center= 8.0D-01, 1.5D-01, 2.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 164 1.350687 7 C s 163 -1.218398 7 C s 218 1.223605 9 C s 217 -1.106175 9 C s 83 -0.972248 4 C s 82 0.878807 4 C s 110 -0.874866 5 C s 149 -0.856706 6 C s 95 0.849030 4 C s 109 0.791024 5 C s Vector 413 Occ=0.000000D+00 E= 2.432460D+01 MO Center= 7.6D-01, 3.0D-01, 2.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 -1.353124 9 C s 164 1.333316 7 C s 217 1.223835 9 C s 163 -1.202998 7 C s 83 0.886917 4 C s 82 -0.801980 4 C s 110 -0.769955 5 C s 109 0.696381 5 C s 172 0.680322 7 C s 168 -0.597594 7 C s Vector 414 Occ=0.000000D+00 E= 2.434995D+01 MO Center= 1.5D+00, -7.6D-01, 2.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 137 -1.477771 6 C s 110 1.417026 5 C s 136 1.336557 6 C s 109 -1.280923 5 C s 120 0.708826 5 C py 146 0.688943 6 C px 141 0.657555 6 C s 114 -0.596633 5 C s 164 0.547100 7 C s 83 -0.540970 4 C s Vector 415 Occ=0.000000D+00 E= 2.449986D+01 MO Center= 4.5D-01, -2.8D-01, -4.5D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 326 1.248983 13 C s 325 -1.118906 13 C s 149 1.066415 6 C s 83 1.018822 4 C s 95 -0.990290 4 C s 137 -0.994085 6 C s 82 -0.914325 4 C s 136 0.891816 6 C s 218 0.878188 9 C s 334 -0.847977 13 C s Vector 416 Occ=0.000000D+00 E= 3.581561D+01 MO Center= -5.9D-01, 2.1D+00, 8.1D-01, r^2= 9.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 245 -2.301124 10 N s 244 2.150463 10 N s 228 0.620288 9 C py 249 0.595005 10 N s 257 -0.579990 10 N s 227 -0.526443 9 C px 172 0.520411 7 C s 226 0.455909 9 C s 307 -0.454948 12 O s 255 0.417696 10 N py Vector 417 Occ=0.000000D+00 E= 3.584401D+01 MO Center= -7.3D-01, -2.5D+00, -7.1D-01, r^2= 9.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 -2.303379 2 N s 28 2.150832 2 N s 149 0.862163 6 C s 41 -0.817009 2 N s 93 -0.809381 4 C py 95 -0.806200 4 C s 118 0.749109 5 C s 33 0.626208 2 N s 92 -0.556518 4 C px 37 -0.482877 2 N s Vector 418 Occ=0.000000D+00 E= 5.023134D+01 MO Center= -8.6D-01, 1.8D+00, 7.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.725332 10 N s 272 1.549804 11 O s 271 -1.484547 11 O s 299 1.459206 12 O s 298 -1.397729 12 O s 284 -0.777136 11 O s 56 0.611325 3 O s 311 -0.601584 12 O s 55 -0.585628 3 O s 2 0.496393 1 O s Vector 419 Occ=0.000000D+00 E= 5.024419D+01 MO Center= -9.9D-01, -2.3D+00, -6.0D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.946306 2 N s 2 1.569244 1 O s 56 1.530860 3 O s 1 -1.502923 1 O s 55 -1.466054 3 O s 257 -0.887540 10 N s 14 -0.791609 1 O s 68 -0.734251 3 O s 299 -0.619580 12 O s 298 0.593290 12 O s Vector 420 Occ=0.000000D+00 E= 5.027441D+01 MO Center= 1.8D+00, 1.9D+00, 9.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 -2.233315 8 O s 190 2.134565 8 O s 199 -1.039427 8 O s 145 0.836623 6 C s 174 0.835283 7 C py 118 -0.766301 5 C s 334 -0.684328 13 C s 272 -0.638993 11 O s 173 0.625537 7 C px 271 0.611454 11 O s Vector 421 Occ=0.000000D+00 E= 5.031998D+01 MO Center= -6.2D-01, 1.7D+00, 2.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 299 -1.508331 12 O s 298 1.441728 12 O s 353 -1.299293 14 O s 352 1.242493 14 O s 272 1.077643 11 O s 271 -1.030090 11 O s 334 0.702748 13 C s 311 0.581583 12 O s 284 -0.547911 11 O s 361 -0.545858 14 O s Vector 422 Occ=0.000000D+00 E= 5.033975D+01 MO Center= -9.5D-01, -4.7D-01, -7.3D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 353 -1.314106 14 O s 352 1.256060 14 O s 2 -1.149007 1 O s 1 1.097946 1 O s 272 -0.997651 11 O s 56 0.984040 3 O s 271 0.953167 11 O s 55 -0.940248 3 O s 299 0.723774 12 O s 298 -0.691486 12 O s Vector 423 Occ=0.000000D+00 E= 5.034383D+01 MO Center= -1.1D+00, -1.3D+00, -1.0D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 353 -1.368711 14 O s 56 -1.348290 3 O s 352 1.308124 14 O s 55 1.288145 3 O s 2 1.157450 1 O s 1 -1.105904 1 O s 334 0.635592 13 C s 361 -0.580327 14 O s 272 -0.530546 11 O s 271 0.506837 11 O s center of mass -------------- x = -0.02904159 y = 0.01185935 z = 0.00697628 moments of inertia (a.u.) ------------------ 3454.084066183869 -206.688256187495 -396.941330740663 -206.688256187495 1876.464346955278 -882.507346722312 -396.941330740663 -882.507346722312 3959.496098558609 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -52.000000 -52.000000 103.000000 1 1 0 0 1.900227 0.169933 0.169933 1.560360 1 0 1 0 0.305681 -0.246264 -0.246264 0.798209 1 0 0 1 0.517782 -0.181742 -0.181742 0.881265 2 2 0 0 -62.005868 -352.784156 -352.784156 643.562445 2 1 1 0 -1.463033 -50.179577 -50.179577 98.896120 2 1 0 1 1.213938 -106.768285 -106.768285 214.750509 2 0 2 0 -91.645738 -746.886179 -746.886179 1402.126621 2 0 1 1 -11.615813 -226.094371 -226.094371 440.572930 2 0 0 2 -69.816327 -211.462338 -211.462338 353.108350 Line search: step= 1.00 grad=-6.8D-03 hess= 2.7D-03 energy= -791.755775 mode=downhill new step= 1.26 predicted energy= -791.755953 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 -------- 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 -0.12715800 -3.51847168 -0.92888908 2 N 7.0000 -0.72653927 -2.45376269 -0.70758451 3 O 8.0000 -1.95657626 -2.34650586 -0.75169730 4 C 6.0000 0.02668687 -1.30627260 -0.38043520 5 C 6.0000 1.31560082 -1.46284064 0.05244532 6 C 6.0000 2.08160220 -0.39473570 0.48153665 7 C 6.0000 1.46675367 0.86023739 0.60521156 8 O 8.0000 2.19338524 1.91782235 1.04156337 9 C 6.0000 0.15805234 1.05020568 0.24101263 10 N 7.0000 -0.58661999 2.08721110 0.80820696 11 O 8.0000 -1.54097015 2.51019605 0.12296850 12 O 8.0000 -0.33896180 2.50415764 1.94201181 13 C 6.0000 -0.65378755 0.01323723 -0.46747006 14 O 8.0000 -0.86670412 0.28701690 -1.87631633 15 H 1.0000 1.73169191 -2.45848350 0.06493869 16 H 1.0000 3.12681747 -0.53341594 0.72937258 17 H 1.0000 3.05705156 1.58387662 1.29475343 18 H 1.0000 -1.64095464 -0.03681703 -0.00273904 19 H 1.0000 -1.49201758 1.01836915 -1.89428542 Atomic Mass ----------- O 15.994910 N 14.003070 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 929.1969105073 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 1.6328049899 0.7566075788 0.9209212391 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 27 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 27 5s4p2d O 6-311++G(2d,2p) 11 27 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 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: 428 number of shells: 184 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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: 911 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 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 8.31273E-07 Largest S eigenvalue : 9.25756E-06 !! The overlap matrix has 5 vectors deemed linearly dependent with eigenvalues: 8.31D-07 1.69D-06 2.59D-06 8.94D-06 9.26D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Time after variat. SCF: 362.3 Time prior to 1st pass: 362.3 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62248746 Stack Space remaining (MW): 62.26 62256420 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -791.7554865478 -1.72D+03 1.08D-03 2.65D-03 369.9 d= 0,ls=0.0,diis 2 -791.7559542215 -4.68D-04 7.51D-05 1.18D-04 377.6 d= 0,ls=0.0,diis 3 -791.7559392542 1.50D-05 3.92D-05 2.76D-04 385.1 d= 0,ls=0.0,diis 4 -791.7559689681 -2.97D-05 9.09D-06 2.59D-05 392.7 d= 0,ls=0.0,diis 5 -791.7559709274 -1.96D-06 4.46D-06 6.43D-06 400.3 d= 0,ls=0.0,diis 6 -791.7559715605 -6.33D-07 1.36D-06 2.77D-07 408.0 Total DFT energy = -791.755971560474 One electron energy = -2944.961730566325 Coulomb energy = 1323.192504220176 Exchange-Corr. energy = -99.183655721650 Nuclear repulsion energy = 929.196910507324 Numeric. integr. density = 104.000003555533 Total iterative time = 45.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.913360D+01 MO Center= 2.2D+00, 1.9D+00, 1.0D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.551690 8 O s 191 0.469516 8 O s Vector 2 Occ=2.000000D+00 E=-1.908526D+01 MO Center= -3.4D-01, 2.5D+00, 1.9D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.551656 12 O s 299 0.469582 12 O s 257 -0.026003 10 N s Vector 3 Occ=2.000000D+00 E=-1.908386D+01 MO Center= -1.5D+00, 2.5D+00, 1.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.551659 11 O s 272 0.469586 11 O s Vector 4 Occ=2.000000D+00 E=-1.907929D+01 MO Center= -2.0D+00, -2.3D+00, -7.5D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.551671 3 O s 56 0.469590 3 O s Vector 5 Occ=2.000000D+00 E=-1.907608D+01 MO Center= -1.3D-01, -3.5D+00, -9.3D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.551674 1 O s 2 0.469591 1 O s 41 -0.026073 2 N s Vector 6 Occ=2.000000D+00 E=-1.906546D+01 MO Center= -8.7D-01, 2.9D-01, -1.9D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 0.551693 14 O s 353 0.469537 14 O s Vector 7 Occ=2.000000D+00 E=-1.446755D+01 MO Center= -5.9D-01, 2.1D+00, 8.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 0.557903 10 N s 245 0.465572 10 N s Vector 8 Occ=2.000000D+00 E=-1.446378D+01 MO Center= -7.3D-01, -2.5D+00, -7.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.557914 2 N s 29 0.465547 2 N s Vector 9 Occ=2.000000D+00 E=-1.018288D+01 MO Center= 1.5D+00, 8.6D-01, 6.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.563349 7 C s 164 0.463076 7 C s 95 -0.026865 4 C s Vector 10 Occ=2.000000D+00 E=-1.015836D+01 MO Center= -6.5D-01, 1.3D-02, -4.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 0.563486 13 C s 326 0.463039 13 C s Vector 11 Occ=2.000000D+00 E=-1.012330D+01 MO Center= 3.1D-02, -1.3D+00, -3.8D-01, r^2= 3.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 0.562287 4 C s 83 0.462284 4 C s 109 0.033235 5 C s 110 0.027457 5 C s Vector 12 Occ=2.000000D+00 E=-1.011989D+01 MO Center= 1.6D-01, 1.1D+00, 2.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 0.563250 9 C s 218 0.463022 9 C s Vector 13 Occ=2.000000D+00 E=-1.011720D+01 MO Center= 1.3D+00, -1.5D+00, 5.1D-02, r^2= 3.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 0.562167 5 C s 110 0.462244 5 C s 82 -0.033369 4 C s 83 -0.027329 4 C s Vector 14 Occ=2.000000D+00 E=-1.009832D+01 MO Center= 2.1D+00, -4.0D-01, 4.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 0.563160 6 C s 137 0.463017 6 C s 95 -0.027703 4 C s 149 0.027621 6 C s Vector 15 Occ=2.000000D+00 E=-1.108121D+00 MO Center= -7.3D-01, 2.3D+00, 9.3D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.403685 10 N s 303 0.268660 12 O s 276 0.251747 11 O s 307 0.204231 12 O s 257 0.194808 10 N s 280 0.190204 11 O s 253 0.163961 10 N s 245 -0.144182 10 N s 284 -0.101067 11 O s 299 -0.095680 12 O s Vector 16 Occ=2.000000D+00 E=-1.102698D+00 MO Center= -8.9D-01, -2.7D+00, -7.6D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.403468 2 N s 60 0.266862 3 O s 6 0.255323 1 O s 41 0.211765 2 N s 64 0.200720 3 O s 10 0.194273 1 O s 37 0.159722 2 N s 29 -0.144246 2 N s 14 -0.100696 1 O s 68 -0.099831 3 O s Vector 17 Occ=2.000000D+00 E=-9.966829D-01 MO Center= 2.2D+00, 1.7D+00, 9.9D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 0.503023 8 O s 199 0.422444 8 O s 191 -0.176683 8 O s 168 0.172690 7 C s 190 -0.109787 8 O s 399 0.088353 17 H s 174 -0.081312 7 C py 173 -0.080532 7 C px 197 -0.079999 8 O py 226 -0.079556 9 C s Vector 18 Occ=2.000000D+00 E=-9.289983D-01 MO Center= -8.2D-01, 2.0D+00, 6.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 303 -0.338996 12 O s 276 0.337094 11 O s 280 0.286143 11 O s 307 -0.284613 12 O s 252 -0.164487 10 N pz 357 0.139182 14 O s 361 0.122109 14 O s 272 -0.118096 11 O s 299 0.118489 12 O s 248 -0.111777 10 N pz Vector 19 Occ=2.000000D+00 E=-9.242195D-01 MO Center= -8.9D-01, -2.4D+00, -7.3D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.349548 1 O s 60 -0.336732 3 O s 10 0.300518 1 O s 64 -0.289973 3 O s 34 0.166286 2 N px 2 -0.122545 1 O s 56 0.117936 3 O s 30 0.112685 2 N px 14 -0.110433 1 O s 35 -0.108456 2 N py Vector 20 Occ=2.000000D+00 E=-9.122685D-01 MO Center= -9.1D-01, 2.9D-01, -1.4D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 357 0.468122 14 O s 361 0.398721 14 O s 353 -0.164617 14 O s 330 0.162395 13 C s 276 -0.108633 11 O s 60 -0.102836 3 O s 352 -0.102317 14 O s 280 -0.089273 11 O s 64 -0.087247 3 O s 365 -0.085193 14 O s Vector 21 Occ=2.000000D+00 E=-7.698319D-01 MO Center= 5.3D-01, -1.8D-01, 4.6D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.210664 4 C s 114 0.205325 5 C s 222 0.206315 9 C s 95 0.195195 4 C s 141 0.169360 6 C s 168 0.166575 7 C s 149 -0.163678 6 C s 41 -0.158931 2 N s 226 0.153107 9 C s 91 0.147052 4 C s Vector 22 Occ=2.000000D+00 E=-7.169997D-01 MO Center= 2.8D-02, 1.1D-01, 1.6D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 222 0.258229 9 C s 257 -0.225135 10 N s 87 -0.219189 4 C s 41 0.203541 2 N s 114 -0.163682 5 C s 226 0.159619 9 C s 253 0.136284 10 N s 280 -0.128647 11 O s 276 -0.127066 11 O s 303 -0.122258 12 O s Vector 23 Occ=2.000000D+00 E=-6.768524D-01 MO Center= 7.0D-01, -5.2D-01, 7.9D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.281984 6 C s 87 -0.159735 4 C s 145 0.159910 6 C s 168 0.153481 7 C s 37 -0.142040 2 N s 114 0.135234 5 C s 41 0.128739 2 N s 33 -0.116446 2 N s 330 -0.117012 13 C s 60 0.114989 3 O s Vector 24 Occ=2.000000D+00 E=-5.903160D-01 MO Center= -2.5D-01, 1.9D-01, -1.1D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.296639 13 C s 249 -0.187528 10 N s 253 -0.187728 10 N s 334 0.179292 13 C s 114 -0.149884 5 C s 149 -0.142674 6 C s 307 0.142978 12 O s 303 0.134151 12 O s 224 -0.120637 9 C py 95 0.120001 4 C s Vector 25 Occ=2.000000D+00 E=-5.866189D-01 MO Center= 7.6D-01, -3.7D-02, 2.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 168 0.282693 7 C s 114 -0.200046 5 C s 172 0.186147 7 C s 33 0.167372 2 N s 37 0.164462 2 N s 196 -0.127515 8 O px 64 -0.125972 3 O s 330 -0.125202 13 C s 60 -0.120554 3 O s 10 -0.113661 1 O s Vector 26 Occ=2.000000D+00 E=-5.280883D-01 MO Center= 1.1D+00, -1.4D-01, 3.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.232705 6 C s 145 0.212371 6 C s 114 -0.179617 5 C s 118 -0.158481 5 C s 33 0.135133 2 N s 37 0.128296 2 N s 196 0.126162 8 O px 64 -0.125259 3 O s 170 -0.121046 7 C py 60 -0.118315 3 O s Vector 27 Occ=2.000000D+00 E=-4.693386D-01 MO Center= 4.2D-01, 7.2D-01, 2.9D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 0.169994 8 O px 222 0.166741 9 C s 249 -0.158789 10 N s 307 0.154979 12 O s 253 -0.149647 10 N s 280 0.147879 11 O s 226 0.142096 9 C s 10 -0.136786 1 O s 303 0.137072 12 O s 33 0.126963 2 N s Vector 28 Occ=2.000000D+00 E=-4.551302D-01 MO Center= 4.6D-01, 6.8D-01, 5.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.192270 12 O s 303 0.159955 12 O s 249 -0.153481 10 N s 280 0.137806 11 O s 196 -0.136236 8 O px 253 -0.131175 10 N s 276 0.120846 11 O s 87 -0.112368 4 C s 334 0.112734 13 C s 91 -0.111076 4 C s Vector 29 Occ=2.000000D+00 E=-4.368540D-01 MO Center= -5.7D-01, -1.2D+00, -3.5D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.288766 6 C s 95 0.270026 4 C s 64 -0.225146 3 O s 10 -0.197450 1 O s 60 -0.191876 3 O s 6 -0.166483 1 O s 33 0.166362 2 N s 37 0.150840 2 N s 61 0.139050 3 O px 35 -0.118425 2 N py Vector 30 Occ=2.000000D+00 E=-4.230080D-01 MO Center= -2.3D-01, 3.5D-01, 2.2D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.166445 10 N px 280 0.131842 11 O s 10 0.121533 1 O s 35 0.106461 2 N py 246 0.106573 10 N px 276 0.103748 11 O s 6 0.101670 1 O s 340 -0.097652 13 C py 254 0.090785 10 N px 36 -0.089841 2 N pz Vector 31 Occ=2.000000D+00 E=-4.017450D-01 MO Center= 1.4D-02, -4.9D-01, 9.6D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.233390 4 C s 149 -0.219933 6 C s 36 -0.177986 2 N pz 307 0.151253 12 O s 303 0.123486 12 O s 169 0.116877 7 C px 306 0.117319 12 O pz 32 -0.112913 2 N pz 10 -0.110957 1 O s 251 -0.111186 10 N py Vector 32 Occ=2.000000D+00 E=-3.980027D-01 MO Center= -6.5D-01, 8.4D-01, 4.2D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 0.195786 10 N pz 149 0.175135 6 C s 95 -0.169188 4 C s 36 -0.158540 2 N pz 307 -0.156599 12 O s 277 -0.154413 11 O px 251 -0.139016 10 N py 305 -0.138500 12 O py 280 0.135541 11 O s 248 0.124937 10 N pz Vector 33 Occ=2.000000D+00 E=-3.935878D-01 MO Center= -4.5D-01, -3.3D-01, -1.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.170035 11 O s 250 0.158942 10 N px 64 -0.135401 3 O s 276 0.127295 11 O s 34 -0.124042 2 N px 36 0.114203 2 N pz 87 0.113506 4 C s 60 -0.108123 3 O s 279 -0.106049 11 O pz 332 -0.104040 13 C py Vector 34 Occ=2.000000D+00 E=-3.853396D-01 MO Center= -7.2D-01, -5.2D-01, -2.3D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.197452 1 O s 64 -0.172740 3 O s 280 -0.157621 11 O s 149 0.155492 6 C s 307 0.155909 12 O s 6 0.147476 1 O s 95 -0.143576 4 C s 61 0.135500 3 O px 8 -0.132468 1 O py 34 -0.131475 2 N px Vector 35 Occ=2.000000D+00 E=-3.749976D-01 MO Center= -7.5D-01, -1.1D-01, -5.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 0.145310 14 O px 36 0.132659 2 N pz 359 -0.129346 14 O py 361 0.129949 14 O s 251 -0.126319 10 N py 420 -0.126460 19 H s 333 -0.124543 13 C pz 362 0.103714 14 O px 250 -0.098935 10 N px 354 0.099064 14 O px Vector 36 Occ=2.000000D+00 E=-3.621232D-01 MO Center= 4.5D-01, -5.3D-01, 1.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 0.156871 8 O s 64 0.151540 3 O s 116 0.149924 5 C py 197 0.150197 8 O py 61 -0.137127 3 O px 380 -0.129141 15 H s 34 0.126289 2 N px 201 0.113326 8 O py 195 0.111897 8 O s 112 0.103773 5 C py Vector 37 Occ=2.000000D+00 E=-3.436296D-01 MO Center= 7.4D-01, 1.4D-01, 5.9D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 331 0.180263 13 C px 142 0.176667 6 C px 390 0.158761 16 H s 138 0.121406 6 C px 327 0.118650 13 C px 389 0.110810 16 H s 410 -0.107501 18 H s 168 -0.105286 7 C s 198 -0.098242 8 O pz 146 0.096642 6 C px Vector 38 Occ=2.000000D+00 E=-3.263140D-01 MO Center= 1.0D+00, 3.3D-01, 2.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.163002 8 O pz 202 0.140586 8 O pz 332 -0.122158 13 C py 142 0.119567 6 C px 199 -0.111883 8 O s 116 -0.110707 5 C py 390 0.110493 16 H s 194 0.108861 8 O pz 171 0.106849 7 C pz 360 -0.104345 14 O pz Vector 39 Occ=2.000000D+00 E=-3.073662D-01 MO Center= 1.1D+00, 8.8D-01, 4.0D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.402748 4 C s 149 -0.404362 6 C s 198 -0.229476 8 O pz 202 -0.203248 8 O pz 233 0.187472 9 C pz 171 -0.156210 7 C pz 178 -0.154689 7 C py 194 -0.153069 8 O pz 232 0.151551 9 C py 196 0.145407 8 O px Vector 40 Occ=2.000000D+00 E=-2.923405D-01 MO Center= 1.2D+00, 1.9D-01, 2.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 197 0.224045 8 O py 201 0.177950 8 O py 115 -0.156826 5 C px 193 0.151454 8 O py 199 0.138461 8 O s 88 0.121113 4 C px 142 0.112906 6 C px 360 0.112783 14 O pz 390 0.111864 16 H s 111 -0.109514 5 C px Vector 41 Occ=2.000000D+00 E=-2.681592D-01 MO Center= 9.4D-01, 2.4D-01, -8.1D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.223956 4 C s 149 -0.219142 6 C s 197 -0.177884 8 O py 360 0.167173 14 O pz 170 0.148191 7 C py 201 -0.147086 8 O py 199 -0.145143 8 O s 116 0.141198 5 C py 364 0.140516 14 O pz 361 -0.135878 14 O s Vector 42 Occ=2.000000D+00 E=-2.377935D-01 MO Center= -3.3D-01, -7.7D-03, -7.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 361 0.214404 14 O s 359 -0.173236 14 O py 95 -0.158047 4 C s 360 -0.144957 14 O pz 363 -0.143862 14 O py 357 0.140543 14 O s 149 0.138150 6 C s 257 0.130962 10 N s 420 -0.130342 19 H s 364 -0.124572 14 O pz Vector 43 Occ=2.000000D+00 E=-2.147470D-01 MO Center= 1.1D+00, -5.3D-01, 8.7D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.213119 5 C pz 144 0.175468 6 C pz 198 -0.164656 8 O pz 121 0.157440 5 C pz 202 -0.150201 8 O pz 113 0.133580 5 C pz 148 0.134087 6 C pz 90 0.127140 4 C pz 140 0.110803 6 C pz 194 -0.110187 8 O pz Vector 44 Occ=2.000000D+00 E=-1.855657D-01 MO Center= -8.0D-01, 1.6D+00, 4.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 0.267215 10 N s 278 0.218902 11 O py 282 0.201898 11 O py 304 -0.177833 12 O px 308 -0.167351 12 O px 284 -0.152568 11 O s 274 0.150760 11 O py 305 0.145495 12 O py 358 -0.130739 14 O px 309 0.128763 12 O py Vector 45 Occ=2.000000D+00 E=-1.833805D-01 MO Center= -8.9D-01, 2.9D-01, 1.8D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.219799 2 N s 305 0.194949 12 O py 278 -0.177548 11 O py 309 0.178067 12 O py 282 -0.168232 11 O py 277 -0.156076 11 O px 62 -0.151920 3 O py 66 -0.144334 3 O py 281 -0.138195 11 O px 7 -0.133853 1 O px Vector 46 Occ=2.000000D+00 E=-1.796400D-01 MO Center= -8.9D-01, -9.9D-01, -3.0D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.308732 4 C s 149 -0.303954 6 C s 9 -0.227450 1 O pz 13 -0.207009 1 O pz 63 0.169368 3 O pz 5 -0.153589 1 O pz 67 0.153667 3 O pz 62 -0.144838 3 O py 66 -0.138208 3 O py 278 0.136735 11 O py Vector 47 Occ=2.000000D+00 E=-1.773658D-01 MO Center= -9.2D-01, -1.3D+00, -4.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.248623 2 N s 149 0.243103 6 C s 95 -0.234044 4 C s 63 -0.227519 3 O pz 67 -0.207747 3 O pz 9 0.163573 1 O pz 8 -0.160554 1 O py 59 -0.153433 3 O pz 13 0.150247 1 O pz 279 -0.150884 11 O pz Vector 48 Occ=2.000000D+00 E=-1.683492D-01 MO Center= -7.1D-01, 1.4D+00, 7.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 0.272740 12 O px 308 0.248379 12 O px 279 0.199116 11 O pz 300 0.185114 12 O px 283 0.175925 11 O pz 62 -0.154546 3 O py 66 -0.145799 3 O py 41 0.139273 2 N s 275 0.136926 11 O pz 305 -0.136937 12 O py Vector 49 Occ=2.000000D+00 E=-1.641168D-01 MO Center= -9.5D-01, -3.0D-01, -1.0D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.254065 4 C s 149 -0.238079 6 C s 358 -0.224620 14 O px 362 -0.210102 14 O px 359 -0.201891 14 O py 363 -0.193209 14 O py 62 -0.188819 3 O py 66 -0.169885 3 O py 354 -0.151834 14 O px 355 -0.136337 14 O py Vector 50 Occ=2.000000D+00 E=-1.558943D-01 MO Center= -8.0D-01, -1.7D+00, -7.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.272467 6 C s 7 0.261785 1 O px 95 -0.251028 4 C s 11 0.239708 1 O px 62 -0.228475 3 O py 66 -0.218686 3 O py 3 0.178974 1 O px 58 -0.155408 3 O py 358 0.141818 14 O px 362 0.140120 14 O px Vector 51 Occ=2.000000D+00 E=-1.275500D-01 MO Center= 4.9D-01, 3.2D-01, 2.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -0.193590 10 N s 225 0.185107 9 C pz 198 -0.164850 8 O pz 171 0.157596 7 C pz 202 -0.157328 8 O pz 231 -0.154317 9 C px 90 -0.153169 4 C pz 175 0.142321 7 C pz 94 -0.127421 4 C pz 117 -0.118744 5 C pz Vector 52 Occ=2.000000D+00 E=-7.497193D-02 MO Center= 3.9D-01, -2.1D-01, 4.5D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 148 0.217197 6 C pz 144 0.204736 6 C pz 94 -0.192989 4 C pz 90 -0.191227 4 C pz 225 -0.166176 9 C pz 152 0.143647 6 C pz 229 -0.143137 9 C pz 140 0.131071 6 C pz 86 -0.121563 4 C pz 412 0.121354 18 H s Vector 53 Occ=0.000000D+00 E= 4.863112D-02 MO Center= -6.4D-02, -5.3D-02, 2.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 260 -0.300708 10 N pz 233 0.295122 9 C pz 311 0.253354 12 O s 125 -0.229329 5 C pz 175 0.220322 7 C pz 341 -0.206059 13 C pz 40 0.204693 2 N pz 121 -0.186120 5 C pz 36 0.183345 2 N pz 257 -0.183523 10 N s Vector 54 Occ=0.000000D+00 E= 8.196439D-02 MO Center= 4.1D+00, 5.6D-01, 1.3D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.914101 4 C s 392 -3.825016 16 H s 150 3.379477 6 C px 149 -2.145269 6 C s 231 1.726754 9 C px 176 1.560429 7 C s 402 -1.364502 17 H s 96 1.239476 4 C px 230 1.059739 9 C s 340 1.031822 13 C py Vector 55 Occ=0.000000D+00 E= 8.666278D-02 MO Center= -9.2D-02, -1.7D-01, 1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 1.116725 16 H s 150 -0.698510 6 C px 149 -0.678995 6 C s 340 0.516849 13 C py 412 0.466521 18 H s 152 -0.452153 6 C pz 231 -0.445577 9 C px 382 0.423348 15 H s 257 -0.406272 10 N s 122 -0.369910 5 C s Vector 56 Occ=0.000000D+00 E= 1.102567D-01 MO Center= 3.4D+00, -1.3D+00, 8.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 3.837406 15 H s 392 3.651364 16 H s 124 2.856049 5 C py 150 -2.731251 6 C px 402 -2.437950 17 H s 178 2.030422 7 C py 177 1.847006 7 C px 230 -1.493636 9 C s 122 -1.424277 5 C s 95 -1.357876 4 C s Vector 57 Occ=0.000000D+00 E= 1.234274D-01 MO Center= -1.9D+00, 9.7D-01, -1.5D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 3.174982 18 H s 422 2.267809 19 H s 392 -2.235331 16 H s 339 2.180167 13 C px 338 -1.850643 13 C s 150 1.755039 6 C px 231 1.422443 9 C px 233 1.372632 9 C pz 365 1.210500 14 O s 340 -1.096000 13 C py Vector 58 Occ=0.000000D+00 E= 1.375010D-01 MO Center= 1.7D+00, -1.0D+00, 3.4D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 7.200763 16 H s 382 -6.460535 15 H s 124 -4.948786 5 C py 150 -4.601522 6 C px 123 2.318034 5 C px 149 -2.238550 6 C s 412 -2.212472 18 H s 402 -2.098973 17 H s 97 1.711627 4 C py 341 1.719846 13 C pz Vector 59 Occ=0.000000D+00 E= 1.460424D-01 MO Center= -4.4D-01, -4.2D-01, 5.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 5.637021 18 H s 382 -4.353089 15 H s 339 3.296171 13 C px 124 -2.916179 5 C py 392 2.667146 16 H s 149 -2.301084 6 C s 341 -2.255084 13 C pz 123 1.555517 5 C px 98 1.434957 4 C pz 257 1.428055 10 N s Vector 60 Occ=0.000000D+00 E= 1.565002D-01 MO Center= 5.7D-01, -1.9D-02, 1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 -3.275632 16 H s 257 3.109539 10 N s 150 2.991106 6 C px 177 -2.382780 7 C px 231 2.387973 9 C px 339 -2.291701 13 C px 232 -2.111595 9 C py 412 -2.001478 18 H s 382 1.925857 15 H s 402 1.926881 17 H s Vector 61 Occ=0.000000D+00 E= 1.715384D-01 MO Center= 1.2D+00, 9.3D-02, -6.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.437240 10 N s 231 5.191740 9 C px 149 -3.623544 6 C s 150 3.616739 6 C px 41 3.436827 2 N s 392 -2.792094 16 H s 178 -2.616117 7 C py 97 2.209250 4 C py 122 -2.168317 5 C s 177 -2.119084 7 C px Vector 62 Occ=0.000000D+00 E= 1.744444D-01 MO Center= 4.5D-01, 5.8D-01, 3.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 177 2.865043 7 C px 231 -2.663966 9 C px 232 2.594760 9 C py 97 2.517536 4 C py 257 -2.414705 10 N s 150 -2.310332 6 C px 260 1.969389 10 N pz 402 -1.729227 17 H s 392 1.706093 16 H s 311 -1.658675 12 O s Vector 63 Occ=0.000000D+00 E= 1.800443D-01 MO Center= 9.5D-01, 2.8D-02, 6.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.817114 6 C s 41 -5.089729 2 N s 232 -4.888670 9 C py 95 -4.422095 4 C s 97 -3.898805 4 C py 178 3.743394 7 C py 122 2.813323 5 C s 233 -2.483573 9 C pz 231 -2.269626 9 C px 402 -2.231590 17 H s Vector 64 Occ=0.000000D+00 E= 1.862103D-01 MO Center= 2.9D+00, 5.0D-02, 6.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 22.401931 4 C s 149 -20.734868 6 C s 150 10.959097 6 C px 231 8.449906 9 C px 392 -8.050904 16 H s 97 7.409152 4 C py 96 6.770435 4 C px 178 -6.535284 7 C py 176 5.780542 7 C s 177 5.807571 7 C px Vector 65 Occ=0.000000D+00 E= 1.977029D-01 MO Center= 1.4D+00, -1.1D+00, -4.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.447400 6 C s 95 -3.166722 4 C s 232 -2.199673 9 C py 178 2.028924 7 C py 392 -2.031026 16 H s 177 -1.843745 7 C px 125 -1.760295 5 C pz 122 1.729553 5 C s 97 -1.633491 4 C py 150 1.629315 6 C px Vector 66 Occ=0.000000D+00 E= 2.065667D-01 MO Center= 1.1D+00, 8.5D-03, 3.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 5.937971 9 C py 149 -4.132577 6 C s 257 -4.137291 10 N s 95 3.591713 4 C s 178 -3.398706 7 C py 179 -2.564136 7 C pz 14 -2.180624 1 O s 41 1.873034 2 N s 365 1.875319 14 O s 284 1.787326 11 O s Vector 67 Occ=0.000000D+00 E= 2.112446D-01 MO Center= 1.7D+00, -1.1D+00, 6.8D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 5.923628 6 C px 392 -5.554801 16 H s 95 4.796144 4 C s 382 -4.629519 15 H s 124 -3.922757 5 C py 340 -3.694122 13 C py 231 3.557728 9 C px 177 -3.052303 7 C px 233 3.010695 9 C pz 230 2.969059 9 C s Vector 68 Occ=0.000000D+00 E= 2.117273D-01 MO Center= 3.7D-01, 1.1D+00, 2.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 177 4.158031 7 C px 150 -3.534861 6 C px 412 2.437047 18 H s 178 2.379017 7 C py 149 -2.339365 6 C s 392 2.263517 16 H s 230 -2.217504 9 C s 284 2.095146 11 O s 203 -1.996748 8 O s 311 1.961463 12 O s Vector 69 Occ=0.000000D+00 E= 2.186717D-01 MO Center= 6.3D-01, 3.7D-02, 4.1D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 21.616852 4 C s 149 -20.478620 6 C s 178 -11.450138 7 C py 41 -6.418896 2 N s 340 5.987127 13 C py 176 5.789783 7 C s 257 -4.755402 10 N s 230 4.698139 9 C s 232 4.664517 9 C py 233 4.507093 9 C pz Vector 70 Occ=0.000000D+00 E= 2.289166D-01 MO Center= -9.7D-01, 4.4D-01, -2.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.582179 4 C s 339 -7.492636 13 C px 149 -6.924484 6 C s 412 -5.764769 18 H s 340 3.789275 13 C py 178 -3.755531 7 C py 176 3.227547 7 C s 233 -2.781922 9 C pz 230 2.433631 9 C s 338 2.414053 13 C s Vector 71 Occ=0.000000D+00 E= 2.338607D-01 MO Center= 4.0D-01, -4.7D-01, -6.8D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 179 4.381791 7 C pz 233 -4.313718 9 C pz 257 3.897852 10 N s 339 -3.511317 13 C px 231 3.400375 9 C px 412 -3.314659 18 H s 178 2.766771 7 C py 98 2.695135 4 C pz 124 2.628292 5 C py 232 -2.500634 9 C py Vector 72 Occ=0.000000D+00 E= 2.433414D-01 MO Center= 2.9D-02, 6.5D-01, -4.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.245644 6 C s 95 -6.547142 4 C s 412 -5.605427 18 H s 232 -5.564096 9 C py 178 5.529262 7 C py 284 -4.822184 11 O s 339 -4.699493 13 C px 260 -4.317188 10 N pz 233 4.121862 9 C pz 179 -3.337013 7 C pz Vector 73 Occ=0.000000D+00 E= 2.479815D-01 MO Center= 6.4D-01, -7.3D-01, 1.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 8.213488 5 C py 149 7.793400 6 C s 150 7.516600 6 C px 232 -7.193168 9 C py 123 -7.148730 5 C px 178 6.818754 7 C py 392 -6.811347 16 H s 97 -6.710097 4 C py 95 -6.638758 4 C s 382 5.892993 15 H s Vector 74 Occ=0.000000D+00 E= 2.504654D-01 MO Center= 4.8D-01, -1.8D-01, 2.1D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -36.132657 6 C s 95 33.268522 4 C s 177 12.501408 7 C px 178 -11.235118 7 C py 231 9.616199 9 C px 176 9.130443 7 C s 122 -8.212870 5 C s 123 7.512637 5 C px 340 7.502505 13 C py 151 -6.005013 6 C py Vector 75 Occ=0.000000D+00 E= 2.532651D-01 MO Center= 8.0D-01, -5.6D-01, 2.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.259569 4 C s 41 -8.161991 2 N s 149 -7.917068 6 C s 124 6.952026 5 C py 151 -5.403876 6 C py 340 5.211547 13 C py 382 4.752016 15 H s 257 -4.332912 10 N s 233 3.948547 9 C pz 96 -3.374073 4 C px Vector 76 Occ=0.000000D+00 E= 2.571982D-01 MO Center= -3.3D-01, -4.4D-01, 1.8D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.913386 4 C s 149 -16.915542 6 C s 178 -6.643311 7 C py 257 6.447559 10 N s 341 -5.890150 13 C pz 177 5.820600 7 C px 340 5.271037 13 C py 41 -4.937827 2 N s 14 4.592036 1 O s 311 -4.507591 12 O s Vector 77 Occ=0.000000D+00 E= 2.604887D-01 MO Center= 3.7D-01, -2.6D-01, -5.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 18.796598 6 C s 95 -16.734951 4 C s 177 -12.058729 7 C px 340 -10.181365 13 C py 123 -6.615806 5 C px 150 5.365472 6 C px 176 -4.977578 7 C s 392 -4.741722 16 H s 41 -4.675879 2 N s 14 4.142262 1 O s Vector 78 Occ=0.000000D+00 E= 2.676925D-01 MO Center= 6.4D-01, -6.4D-01, 2.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 12.165829 9 C pz 341 -10.202352 13 C pz 98 10.070428 4 C pz 179 -8.627632 7 C pz 149 -6.877850 6 C s 152 6.436275 6 C pz 125 -6.298072 5 C pz 95 6.155971 4 C s 41 5.022737 2 N s 123 4.691084 5 C px Vector 79 Occ=0.000000D+00 E= 2.743304D-01 MO Center= 1.3D+00, -1.3D+00, 1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 23.313863 4 C s 149 -22.492679 6 C s 178 -10.992462 7 C py 232 7.201521 9 C py 382 7.233033 15 H s 122 -7.032709 5 C s 392 -6.889981 16 H s 150 6.817316 6 C px 124 6.276643 5 C py 231 6.270748 9 C px Vector 80 Occ=0.000000D+00 E= 2.877657D-01 MO Center= -9.6D-02, 4.1D-01, 3.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.894096 10 N s 311 -6.448447 12 O s 260 5.414451 10 N pz 341 5.070504 13 C pz 412 -4.030678 18 H s 233 -3.818289 9 C pz 177 3.124458 7 C px 124 3.060084 5 C py 258 2.439189 10 N px 149 -2.425828 6 C s Vector 81 Occ=0.000000D+00 E= 2.907699D-01 MO Center= -1.4D-01, 8.3D-01, 2.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 22.916398 4 C s 149 -22.676161 6 C s 178 -12.130394 7 C py 231 10.392695 9 C px 150 9.526759 6 C px 340 8.102116 13 C py 96 7.733079 4 C px 284 6.905066 11 O s 232 6.668180 9 C py 260 5.584233 10 N pz Vector 82 Occ=0.000000D+00 E= 2.973986D-01 MO Center= 2.5D-01, -5.7D-01, -4.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 11.958380 4 C s 149 -11.393266 6 C s 340 8.207848 13 C py 42 -7.879083 2 N px 14 7.651577 1 O s 177 6.829766 7 C px 257 -6.820386 10 N s 68 -5.946050 3 O s 43 4.935563 2 N py 284 4.749185 11 O s Vector 83 Occ=0.000000D+00 E= 3.062173D-01 MO Center= -1.8D-01, -2.5D-01, -8.6D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -70.498012 6 C s 95 66.803142 4 C s 178 -26.762974 7 C py 231 25.144106 9 C px 122 -17.988571 5 C s 176 18.042719 7 C s 177 16.864413 7 C px 232 13.732201 9 C py 41 -11.457209 2 N s 340 11.145551 13 C py Vector 84 Occ=0.000000D+00 E= 3.129572D-01 MO Center= 3.3D-01, 2.2D-01, -3.7D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 12.278445 10 N s 232 -10.361366 9 C py 231 8.266633 9 C px 177 -7.427319 7 C px 150 6.634823 6 C px 284 -6.079128 11 O s 95 -5.643350 4 C s 123 -5.306170 5 C px 68 -5.171264 3 O s 42 -5.082067 2 N px Vector 85 Occ=0.000000D+00 E= 3.207411D-01 MO Center= 6.0D-01, -2.7D-01, 2.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 19.903224 6 C s 95 -16.284385 4 C s 233 -7.151085 9 C pz 41 -6.561425 2 N s 257 6.537554 10 N s 340 -5.665787 13 C py 232 -5.116287 9 C py 96 -5.044577 4 C px 122 4.506410 5 C s 97 -4.441114 4 C py Vector 86 Occ=0.000000D+00 E= 3.320111D-01 MO Center= 1.6D-01, -1.1D+00, -1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 18.666806 2 N s 97 15.136498 4 C py 149 -7.121980 6 C s 96 6.780449 4 C px 124 -6.472575 5 C py 14 -5.602077 1 O s 95 4.896547 4 C s 177 4.499788 7 C px 43 -4.055891 2 N py 68 -3.511126 3 O s Vector 87 Occ=0.000000D+00 E= 3.358780D-01 MO Center= -5.7D-01, -3.3D-01, 2.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.663980 6 C s 257 -4.476073 10 N s 122 3.705474 5 C s 231 -3.097061 9 C px 412 -3.005787 18 H s 178 2.898815 7 C py 41 -2.541154 2 N s 97 -2.510171 4 C py 95 -2.419247 4 C s 338 2.409870 13 C s Vector 88 Occ=0.000000D+00 E= 3.407352D-01 MO Center= 2.7D-01, -5.0D-01, -2.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -28.213236 6 C s 95 27.817930 4 C s 97 10.327895 4 C py 178 -10.370008 7 C py 232 9.296516 9 C py 150 7.735415 6 C px 177 7.177230 7 C px 233 7.041926 9 C pz 231 6.560209 9 C px 257 -6.486458 10 N s Vector 89 Occ=0.000000D+00 E= 3.510242D-01 MO Center= -1.5D-01, 8.8D-01, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 15.508760 10 N s 95 -12.127369 4 C s 149 10.445833 6 C s 232 -9.679321 9 C py 41 -7.893562 2 N s 97 -6.355776 4 C py 177 -3.654106 7 C px 284 -3.397424 11 O s 178 3.240836 7 C py 233 -3.181764 9 C pz Vector 90 Occ=0.000000D+00 E= 3.520410D-01 MO Center= 2.7D-01, 1.3D-01, 2.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.294736 4 C s 149 -8.074639 6 C s 150 6.239349 6 C px 178 -5.372327 7 C py 233 5.097892 9 C pz 257 -4.298507 10 N s 124 -3.926357 5 C py 392 -3.663544 16 H s 230 3.618028 9 C s 96 3.411814 4 C px Vector 91 Occ=0.000000D+00 E= 3.594575D-01 MO Center= -2.6D-01, 3.2D-01, -3.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 21.859684 4 C s 149 -20.491349 6 C s 340 11.670841 13 C py 231 8.075692 9 C px 178 -7.647304 7 C py 176 7.395950 7 C s 41 -6.701521 2 N s 341 5.060284 13 C pz 42 -4.929051 2 N px 150 4.548581 6 C px Vector 92 Occ=0.000000D+00 E= 3.700086D-01 MO Center= -2.9D-01, -9.3D-01, -5.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 22.384227 6 C s 95 -19.679587 4 C s 41 -12.856627 2 N s 97 -9.639560 4 C py 231 -9.112178 9 C px 96 -9.009879 4 C px 150 -8.623616 6 C px 98 -7.519791 4 C pz 178 7.237367 7 C py 68 5.601066 3 O s Vector 93 Occ=0.000000D+00 E= 3.704404D-01 MO Center= -3.1D-01, 2.5D-01, 7.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 13.271894 6 C s 95 -10.540883 4 C s 231 -6.950101 9 C px 340 -4.261649 13 C py 41 -4.093792 2 N s 284 4.102987 11 O s 122 4.026438 5 C s 257 -3.869800 10 N s 176 -3.570725 7 C s 258 3.378873 10 N px Vector 94 Occ=0.000000D+00 E= 3.780605D-01 MO Center= 2.4D-01, 9.9D-01, -4.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 8.343147 13 C py 177 8.054494 7 C px 95 7.996480 4 C s 231 -6.809214 9 C px 149 -5.290696 6 C s 341 -4.917621 13 C pz 258 4.611648 10 N px 124 3.286071 5 C py 98 3.179066 4 C pz 421 -2.748944 19 H s Vector 95 Occ=0.000000D+00 E= 3.802943D-01 MO Center= -1.1D-01, -1.3D-01, -1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.491563 10 N s 41 6.822743 2 N s 150 -6.807170 6 C px 95 -3.942912 4 C s 42 3.843178 2 N px 392 3.626421 16 H s 233 -3.601621 9 C pz 341 3.269460 13 C pz 230 -2.935912 9 C s 339 -2.942419 13 C px Vector 96 Occ=0.000000D+00 E= 3.872501D-01 MO Center= 5.6D-01, 9.7D-01, 3.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 18.143218 6 C s 95 -14.938358 4 C s 178 10.164591 7 C py 177 -7.116886 7 C px 257 -6.234920 10 N s 340 -6.233040 13 C py 122 6.096212 5 C s 311 4.815398 12 O s 231 -4.777284 9 C px 260 -4.508985 10 N pz Vector 97 Occ=0.000000D+00 E= 3.936548D-01 MO Center= -6.5D-02, -4.1D-01, 1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -16.901564 6 C s 95 16.102848 4 C s 177 7.732344 7 C px 41 -4.502933 2 N s 98 4.495291 4 C pz 257 4.418517 10 N s 231 4.361098 9 C px 176 3.803889 7 C s 341 -3.816304 13 C pz 97 3.597023 4 C py Vector 98 Occ=0.000000D+00 E= 4.030374D-01 MO Center= 4.1D-01, -2.1D-01, 1.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.992857 10 N s 150 -7.927246 6 C px 392 5.449513 16 H s 124 -5.081860 5 C py 177 4.833091 7 C px 382 -4.048516 15 H s 123 3.896871 5 C px 233 -3.815666 9 C pz 42 3.766513 2 N px 68 3.392683 3 O s Vector 99 Occ=0.000000D+00 E= 4.063186D-01 MO Center= 9.9D-01, 3.4D-01, 4.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 37.266911 4 C s 149 -34.450870 6 C s 177 14.395909 7 C px 176 9.363085 7 C s 178 -9.241174 7 C py 340 8.782778 13 C py 233 8.616218 9 C pz 232 6.681780 9 C py 230 6.136850 9 C s 122 -5.750503 5 C s Vector 100 Occ=0.000000D+00 E= 4.083784D-01 MO Center= 6.3D-01, -2.2D-01, 1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 29.262666 4 C s 149 -28.668019 6 C s 231 10.396964 9 C px 178 -9.061957 7 C py 177 8.458639 7 C px 122 -7.814952 5 C s 124 7.834066 5 C py 151 -7.151341 6 C py 257 6.857623 10 N s 176 6.780310 7 C s Vector 101 Occ=0.000000D+00 E= 4.168485D-01 MO Center= 6.5D-01, 1.7D-01, 3.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 11.348980 6 C px 232 -10.824580 9 C py 149 9.776728 6 C s 95 -9.328001 4 C s 178 8.461656 7 C py 392 -8.250001 16 H s 257 7.692107 10 N s 123 -6.076396 5 C px 391 -4.382276 16 H s 177 -4.172537 7 C px Vector 102 Occ=0.000000D+00 E= 4.190197D-01 MO Center= -7.4D-02, -3.4D-01, 1.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.691305 4 C s 41 -6.561538 2 N s 149 -6.033142 6 C s 340 5.702008 13 C py 151 -5.174058 6 C py 260 5.050899 10 N pz 97 -4.282774 4 C py 150 4.223701 6 C px 257 -3.720669 10 N s 284 3.716802 11 O s Vector 103 Occ=0.000000D+00 E= 4.270838D-01 MO Center= -3.0D-01, 7.2D-01, 4.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.920927 4 C s 149 -12.629686 6 C s 178 -7.019433 7 C py 41 -6.888773 2 N s 232 5.654614 9 C py 260 4.645047 10 N pz 231 4.543732 9 C px 233 -4.548919 9 C pz 177 4.487500 7 C px 257 4.202408 10 N s Vector 104 Occ=0.000000D+00 E= 4.304263D-01 MO Center= -1.7D-02, -6.7D-01, -6.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 30.880420 4 C s 149 -30.108530 6 C s 231 10.975735 9 C px 178 -9.866878 7 C py 340 7.905526 13 C py 42 -7.744186 2 N px 176 7.756777 7 C s 150 7.511366 6 C px 341 6.754089 13 C pz 177 6.631636 7 C px Vector 105 Occ=0.000000D+00 E= 4.365057D-01 MO Center= 2.7D-01, -1.4D-01, -1.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -37.821912 6 C s 95 36.481010 4 C s 178 -19.318893 7 C py 232 14.366489 9 C py 231 11.522188 9 C px 123 10.820475 5 C px 176 10.095902 7 C s 41 -8.545094 2 N s 122 -8.256585 5 C s 177 7.965860 7 C px Vector 106 Occ=0.000000D+00 E= 4.413456D-01 MO Center= 7.8D-02, 3.0D-01, -1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 9.118040 6 C px 177 -8.800519 7 C px 149 7.431483 6 C s 95 -6.568519 4 C s 392 -5.825484 16 H s 340 -4.582673 13 C py 123 -4.336706 5 C px 96 4.062013 4 C px 203 3.780368 8 O s 179 -3.553615 7 C pz Vector 107 Occ=0.000000D+00 E= 4.463338D-01 MO Center= 1.9D-01, -2.7D-03, -9.6D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 6.509586 4 C pz 233 6.488679 9 C pz 177 6.043873 7 C px 340 5.706981 13 C py 149 -5.444734 6 C s 44 -4.983487 2 N pz 341 -4.662548 13 C pz 150 -4.612793 6 C px 179 -4.403163 7 C pz 260 -3.937050 10 N pz Vector 108 Occ=0.000000D+00 E= 4.578689D-01 MO Center= -1.7D-02, -8.4D-02, 3.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 31.100763 6 C s 95 -26.826618 4 C s 178 14.006541 7 C py 232 -12.856707 9 C py 233 -9.910019 9 C pz 122 9.707844 5 C s 177 -9.569252 7 C px 124 -8.787086 5 C py 338 6.622607 13 C s 340 -6.006891 13 C py Vector 109 Occ=0.000000D+00 E= 4.595533D-01 MO Center= 4.7D-01, -3.6D-02, 1.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 203 8.480904 8 O s 124 7.025567 5 C py 340 6.757648 13 C py 151 -6.348869 6 C py 123 -6.016443 5 C px 42 -4.563181 2 N px 260 4.441930 10 N pz 401 -4.124215 17 H s 311 -4.056373 12 O s 178 3.674076 7 C py Vector 110 Occ=0.000000D+00 E= 4.600766D-01 MO Center= -5.3D-01, 4.0D-01, 1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 13.209597 6 C s 95 -10.736819 4 C s 233 -8.129313 9 C pz 178 7.640687 7 C py 179 5.181763 7 C pz 122 4.991602 5 C s 231 -4.872325 9 C px 232 -4.504671 9 C py 123 -4.200138 5 C px 411 -3.551320 18 H s Vector 111 Occ=0.000000D+00 E= 4.630516D-01 MO Center= -1.7D-01, -2.2D-04, 1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -30.358073 6 C s 95 29.530111 4 C s 231 11.615604 9 C px 177 10.505948 7 C px 257 10.211883 10 N s 178 -9.403669 7 C py 41 -8.104289 2 N s 176 6.675434 7 C s 122 -6.325345 5 C s 151 -6.145149 6 C py Vector 112 Occ=0.000000D+00 E= 4.723667D-01 MO Center= -8.4D-01, 2.5D-01, -3.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 13.042643 6 C s 95 -9.018647 4 C s 339 -8.621249 13 C px 177 -7.686422 7 C px 412 -6.889344 18 H s 179 -5.561533 7 C pz 258 -4.699384 10 N px 122 4.312260 5 C s 178 3.968714 7 C py 232 -3.851831 9 C py Vector 113 Occ=0.000000D+00 E= 4.752389D-01 MO Center= -7.5D-01, 1.3D-02, -1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.300442 10 N s 232 8.186649 9 C py 231 7.870899 9 C px 340 -7.735521 13 C py 96 6.983189 4 C px 98 6.310249 4 C pz 259 -6.249828 10 N py 97 5.588674 4 C py 341 -5.586475 13 C pz 149 -5.401941 6 C s Vector 114 Occ=0.000000D+00 E= 4.882458D-01 MO Center= 2.2D-01, 7.0D-01, 8.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -10.839532 6 C s 95 10.142477 4 C s 258 -8.187962 10 N px 203 -7.205351 8 O s 260 -6.285155 10 N pz 284 -6.226704 11 O s 233 5.646298 9 C pz 311 5.403662 12 O s 231 5.333004 9 C px 340 4.957371 13 C py Vector 115 Occ=0.000000D+00 E= 4.901092D-01 MO Center= -4.9D-03, 6.9D-02, 1.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 30.563258 6 C s 95 -27.159256 4 C s 231 -18.972434 9 C px 340 -11.110330 13 C py 178 10.994462 7 C py 257 -9.726324 10 N s 203 9.293869 8 O s 122 8.622338 5 C s 176 -8.339770 7 C s 43 -7.600440 2 N py Vector 116 Occ=0.000000D+00 E= 4.980799D-01 MO Center= -1.8D-01, 5.5D-01, 3.4D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.950339 4 C s 149 -16.480745 6 C s 178 -9.043550 7 C py 231 6.570929 9 C px 43 -6.397690 2 N py 14 -5.642633 1 O s 339 -5.650849 13 C px 176 5.290431 7 C s 258 -4.790970 10 N px 122 -4.526697 5 C s Vector 117 Occ=0.000000D+00 E= 5.004880D-01 MO Center= 6.7D-02, -2.9D-02, 7.7D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -16.126572 6 C s 95 15.999343 4 C s 231 12.675514 9 C px 150 10.055979 6 C px 258 -9.374285 10 N px 233 9.280751 9 C pz 178 -8.598207 7 C py 340 7.302901 13 C py 96 7.165122 4 C px 257 -6.732786 10 N s Vector 118 Occ=0.000000D+00 E= 5.085271D-01 MO Center= 1.6D-01, 9.7D-02, -4.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -37.973831 6 C s 95 37.742475 4 C s 178 -14.554556 7 C py 231 12.155114 9 C px 176 8.711506 7 C s 177 8.047405 7 C px 232 7.927489 9 C py 122 -7.821319 5 C s 150 7.762563 6 C px 340 7.326913 13 C py Vector 119 Occ=0.000000D+00 E= 5.136854D-01 MO Center= -5.7D-01, -5.6D-02, -2.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 28.418838 4 C s 149 -28.557144 6 C s 232 15.316604 9 C py 178 -10.958369 7 C py 233 10.257492 9 C pz 97 8.872449 4 C py 177 8.436489 7 C px 257 -8.436716 10 N s 259 -7.758583 10 N py 96 7.397516 4 C px Vector 120 Occ=0.000000D+00 E= 5.210991D-01 MO Center= 4.5D-01, 1.7D-01, 6.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.222556 4 C s 149 -9.003205 6 C s 41 -7.155701 2 N s 177 6.462536 7 C px 257 -5.689187 10 N s 341 -5.193019 13 C pz 233 5.010756 9 C pz 124 4.883006 5 C py 68 4.374249 3 O s 203 -4.124053 8 O s Vector 121 Occ=0.000000D+00 E= 5.390342D-01 MO Center= -1.1D-01, -1.8D-01, -2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 24.147186 6 C s 95 -20.012010 4 C s 257 -14.403412 10 N s 231 -12.414905 9 C px 284 7.812774 11 O s 178 7.300436 7 C py 97 -7.154979 4 C py 365 -7.088622 14 O s 122 6.671792 5 C s 258 6.390528 10 N px Vector 122 Occ=0.000000D+00 E= 5.404682D-01 MO Center= -8.1D-01, 2.8D-01, -6.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 18.277846 10 N s 41 13.494680 2 N s 284 -7.595893 11 O s 68 -7.096366 3 O s 341 -5.622917 13 C pz 311 -5.499202 12 O s 97 5.398437 4 C py 232 -5.274062 9 C py 95 -4.742927 4 C s 98 4.654489 4 C pz Vector 123 Occ=0.000000D+00 E= 5.449981D-01 MO Center= -6.8D-01, -9.8D-01, -4.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -21.186962 6 C s 95 19.415258 4 C s 41 14.505118 2 N s 340 8.974078 13 C py 68 -8.009980 3 O s 42 -7.329229 2 N px 96 7.330648 4 C px 177 6.961033 7 C px 231 5.459511 9 C px 178 -5.229923 7 C py Vector 124 Occ=0.000000D+00 E= 5.517853D-01 MO Center= -8.5D-01, 9.9D-01, -9.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.766836 6 C s 95 -9.146938 4 C s 341 -8.478908 13 C pz 231 -7.551769 9 C px 311 -5.572193 12 O s 284 -4.860617 11 O s 257 4.146302 10 N s 150 -3.966741 6 C px 122 3.647901 5 C s 43 3.530002 2 N py Vector 125 Occ=0.000000D+00 E= 5.707001D-01 MO Center= -5.5D-01, 2.3D-01, -1.2D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 22.097944 6 C s 95 -18.873512 4 C s 231 -16.272132 9 C px 365 -15.548831 14 O s 257 -15.315898 10 N s 41 11.590667 2 N s 178 9.631973 7 C py 122 7.936934 5 C s 341 -7.711943 13 C pz 176 -6.619454 7 C s Vector 126 Occ=0.000000D+00 E= 5.725638D-01 MO Center= -4.2D-01, -8.7D-01, 3.2D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 25.107834 2 N s 257 -21.078580 10 N s 14 -14.692862 1 O s 311 9.670150 12 O s 97 8.951264 4 C py 95 -7.338288 4 C s 43 -7.208808 2 N py 231 -7.089763 9 C px 284 6.751739 11 O s 149 6.199519 6 C s Vector 127 Occ=0.000000D+00 E= 5.950053D-01 MO Center= 3.5D-01, -2.1D-01, 1.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 15.434549 2 N s 149 13.877343 6 C s 95 -11.791840 4 C s 68 -10.236538 3 O s 178 6.462372 7 C py 122 4.610001 5 C s 42 -4.574067 2 N px 177 -4.364326 7 C px 176 -4.039509 7 C s 231 -3.794763 9 C px Vector 128 Occ=0.000000D+00 E= 6.143710D-01 MO Center= -2.2D-02, 7.2D-01, 6.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 17.063430 6 C s 311 15.990160 12 O s 95 -13.766103 4 C s 257 -11.707050 10 N s 260 -11.035131 10 N pz 284 -9.309344 11 O s 178 7.707772 7 C py 177 -6.549120 7 C px 258 -6.574091 10 N px 231 -6.268020 9 C px Vector 129 Occ=0.000000D+00 E= 6.273176D-01 MO Center= 1.5D+00, -6.0D-01, 4.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -17.087507 6 C s 95 15.904786 4 C s 177 6.552460 7 C px 178 -5.802462 7 C py 340 5.387188 13 C py 311 -5.205923 12 O s 284 4.800862 11 O s 14 4.683204 1 O s 260 4.085323 10 N pz 231 3.832858 9 C px Vector 130 Occ=0.000000D+00 E= 6.448328D-01 MO Center= 4.6D-01, -5.5D-01, 2.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.727736 3 O s 42 10.322229 2 N px 14 -9.503630 1 O s 43 -6.815916 2 N py 284 -6.732322 11 O s 257 6.354650 10 N s 365 -5.110486 14 O s 260 -4.888155 10 N pz 341 -4.847476 13 C pz 340 -4.804828 13 C py Vector 131 Occ=0.000000D+00 E= 6.523938D-01 MO Center= 3.0D-01, -5.9D-02, 1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 11.807893 11 O s 68 11.429710 3 O s 95 9.779832 4 C s 149 -8.952116 6 C s 14 -8.586323 1 O s 42 8.254010 2 N px 311 -8.076782 12 O s 260 7.693377 10 N pz 178 -6.783050 7 C py 150 6.410773 6 C px Vector 132 Occ=0.000000D+00 E= 6.619467D-01 MO Center= 1.2D+00, 3.3D-01, 4.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -30.405179 6 C s 95 29.617053 4 C s 178 -12.756102 7 C py 231 12.550131 9 C px 68 -9.706017 3 O s 150 9.371921 6 C px 42 -8.767610 2 N px 340 7.366330 13 C py 14 7.326106 1 O s 96 7.086452 4 C px Vector 133 Occ=0.000000D+00 E= 6.670093D-01 MO Center= 8.4D-02, 3.6D-01, 3.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 14.030275 11 O s 311 -8.814734 12 O s 260 8.157346 10 N pz 258 6.829911 10 N px 150 -5.195463 6 C px 232 4.934512 9 C py 124 -4.812783 5 C py 257 -4.411019 10 N s 382 -4.098977 15 H s 123 3.824554 5 C px Vector 134 Occ=0.000000D+00 E= 6.719218D-01 MO Center= 1.0D+00, -1.2D-01, 6.7D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.360412 6 C s 95 -10.236563 4 C s 340 -5.742317 13 C py 41 5.327495 2 N s 177 -4.689303 7 C px 311 -3.665687 12 O s 233 -3.393156 9 C pz 176 -3.362187 7 C s 122 3.003169 5 C s 150 3.009393 6 C px Vector 135 Occ=0.000000D+00 E= 6.886007D-01 MO Center= 4.6D-01, -1.6D+00, -1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 16.060132 1 O s 68 -13.239593 3 O s 149 11.432495 6 C s 42 -10.706740 2 N px 95 -10.355611 4 C s 43 8.083864 2 N py 97 -5.449389 4 C py 178 5.370677 7 C py 123 -4.975469 5 C px 257 -4.967356 10 N s Vector 136 Occ=0.000000D+00 E= 6.954526D-01 MO Center= 1.9D-01, -1.3D-02, -1.8D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.327646 4 C s 149 -9.668238 6 C s 41 7.945259 2 N s 68 -7.745080 3 O s 42 -6.393515 2 N px 96 5.976735 4 C px 421 -5.722313 19 H s 97 4.547679 4 C py 150 4.493125 6 C px 14 3.766039 1 O s Vector 137 Occ=0.000000D+00 E= 7.031489D-01 MO Center= 8.1D-01, -5.7D-01, -1.3D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.872957 2 N s 14 -5.958248 1 O s 97 5.607224 4 C py 149 -4.414356 6 C s 91 3.690689 4 C s 147 3.666639 6 C py 43 -3.627797 2 N py 119 3.567347 5 C px 421 -3.436399 19 H s 227 -3.121937 9 C px Vector 138 Occ=0.000000D+00 E= 7.130445D-01 MO Center= 1.1D+00, -4.2D-01, 2.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -14.736050 6 C s 95 13.408129 4 C s 232 8.254553 9 C py 178 -6.906836 7 C py 41 5.315211 2 N s 233 5.092514 9 C pz 231 4.192991 9 C px 284 4.103296 11 O s 97 4.056983 4 C py 98 4.011790 4 C pz Vector 139 Occ=0.000000D+00 E= 7.276532D-01 MO Center= 4.3D-01, -5.8D-01, 2.5D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 10.090046 2 N s 95 -8.448559 4 C s 14 -7.012423 1 O s 149 5.475803 6 C s 340 -5.233066 13 C py 177 -4.036299 7 C px 97 4.003476 4 C py 124 -3.988255 5 C py 284 -3.828053 11 O s 151 3.360413 6 C py Vector 140 Occ=0.000000D+00 E= 7.438375D-01 MO Center= 1.4D-02, 2.2D-01, -2.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 17.692069 4 C s 149 -17.075886 6 C s 177 8.655432 7 C px 340 7.231207 13 C py 178 -4.946074 7 C py 311 -4.566417 12 O s 176 4.443211 7 C s 260 4.212041 10 N pz 284 3.973320 11 O s 92 -3.730940 4 C px Vector 141 Occ=0.000000D+00 E= 7.550873D-01 MO Center= 5.3D-01, -3.3D-01, -2.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.415713 4 C s 43 5.116115 2 N py 14 5.081201 1 O s 149 -5.055666 6 C s 91 4.539040 4 C s 340 4.509569 13 C py 42 -4.182551 2 N px 124 3.416081 5 C py 68 -3.323281 3 O s 97 -3.213501 4 C py Vector 142 Occ=0.000000D+00 E= 7.606083D-01 MO Center= 3.0D-01, 3.9D-01, 4.1D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -7.499361 12 O s 95 7.257867 4 C s 149 -7.138762 6 C s 257 6.958272 10 N s 340 5.795071 13 C py 14 4.972515 1 O s 97 -4.361545 4 C py 43 3.928147 2 N py 260 3.841979 10 N pz 41 -3.516399 2 N s Vector 143 Occ=0.000000D+00 E= 7.708986D-01 MO Center= 2.7D-01, 3.1D-01, 1.7D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.753309 4 C s 149 -8.226454 6 C s 284 5.849908 11 O s 258 3.967143 10 N px 232 3.752828 9 C py 177 3.545422 7 C px 178 -3.367401 7 C py 257 -3.193726 10 N s 260 3.185698 10 N pz 172 -3.164693 7 C s Vector 144 Occ=0.000000D+00 E= 7.768154D-01 MO Center= 4.0D-01, -5.1D-02, 1.4D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.605691 4 C s 149 -7.624320 6 C s 257 6.519653 10 N s 150 5.814216 6 C px 226 5.413491 9 C s 231 5.415071 9 C px 68 -4.008981 3 O s 337 -3.659441 13 C pz 96 3.463198 4 C px 284 -3.303610 11 O s Vector 145 Occ=0.000000D+00 E= 7.836268D-01 MO Center= -5.4D-01, 8.7D-02, -7.8D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.487337 4 C s 149 -5.949954 6 C s 233 -5.879638 9 C pz 341 5.849285 13 C pz 339 -5.637794 13 C px 227 -5.446659 9 C px 311 -5.337285 12 O s 411 -5.196144 18 H s 257 5.142747 10 N s 97 4.983552 4 C py Vector 146 Occ=0.000000D+00 E= 8.017142D-01 MO Center= 4.5D-01, -2.4D-01, -2.0D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.012118 6 C s 95 -8.086848 4 C s 257 -7.916988 10 N s 41 -6.560348 2 N s 97 -5.678351 4 C py 178 4.097588 7 C py 177 -4.021343 7 C px 227 -3.725767 9 C px 311 3.534311 12 O s 91 -3.193216 4 C s Vector 147 Occ=0.000000D+00 E= 8.027248D-01 MO Center= 1.9D-01, -5.9D-01, -1.1D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.826090 4 C s 149 -10.589305 6 C s 41 -7.121083 2 N s 178 -5.562559 7 C py 232 5.021834 9 C py 340 4.221373 13 C py 284 3.918976 11 O s 124 3.471539 5 C py 97 -3.198186 4 C py 257 -3.191657 10 N s Vector 148 Occ=0.000000D+00 E= 8.122689D-01 MO Center= 6.3D-01, -5.7D-01, 5.7D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 4.415276 10 N s 232 -4.161799 9 C py 68 -4.046406 3 O s 42 -3.914409 2 N px 284 -3.413803 11 O s 150 3.251796 6 C px 411 -3.148181 18 H s 339 -2.612790 13 C px 227 2.513763 9 C px 14 2.441099 1 O s Vector 149 Occ=0.000000D+00 E= 8.258385D-01 MO Center= 6.8D-01, -6.4D-01, 1.5D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.644689 6 C s 124 5.432084 5 C py 95 -5.198754 4 C s 123 -5.164799 5 C px 178 5.041455 7 C py 381 4.751218 15 H s 120 4.294768 5 C py 226 -4.007529 9 C s 232 -3.860216 9 C py 227 3.457192 9 C px Vector 150 Occ=0.000000D+00 E= 8.333188D-01 MO Center= 5.4D-01, 5.5D-01, 1.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.414746 6 C s 95 -6.554844 4 C s 232 -6.405445 9 C py 257 4.785174 10 N s 260 -4.780161 10 N pz 228 -4.522663 9 C py 178 4.217959 7 C py 284 -3.468610 11 O s 97 -2.947045 4 C py 41 -2.776943 2 N s Vector 151 Occ=0.000000D+00 E= 8.380482D-01 MO Center= 7.6D-01, 1.4D-01, 1.3D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 10.175992 6 C px 95 6.769617 4 C s 174 -6.091380 7 C py 146 5.843278 6 C px 145 -5.377179 6 C s 257 -5.243473 10 N s 392 -5.186612 16 H s 391 -5.130634 16 H s 149 -4.916127 6 C s 335 4.837987 13 C px Vector 152 Occ=0.000000D+00 E= 8.495095D-01 MO Center= 6.5D-01, -1.0D-01, -1.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.309633 4 C s 149 -10.306730 6 C s 177 6.385965 7 C px 124 5.177353 5 C py 232 5.179009 9 C py 92 -4.859751 4 C px 120 3.746742 5 C py 381 3.660252 15 H s 284 3.632790 11 O s 178 -3.512294 7 C py Vector 153 Occ=0.000000D+00 E= 8.665252D-01 MO Center= 1.2D+00, 7.8D-02, 1.8D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 25.381536 4 C s 149 -24.550132 6 C s 150 9.570563 6 C px 231 9.495919 9 C px 178 -7.921266 7 C py 118 7.492666 5 C s 176 6.095537 7 C s 97 5.491046 4 C py 340 5.154756 13 C py 233 4.815920 9 C pz Vector 154 Occ=0.000000D+00 E= 8.887412D-01 MO Center= 6.4D-01, 5.4D-01, 3.6D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.608130 10 N s 226 -4.188325 9 C s 119 -3.931393 5 C px 92 -3.562763 4 C px 365 -3.537040 14 O s 259 -3.448727 10 N py 147 -3.307208 6 C py 258 3.024951 10 N px 253 2.567498 10 N s 311 -2.353347 12 O s Vector 155 Occ=0.000000D+00 E= 9.024927D-01 MO Center= 1.7D+00, -3.4D-01, 3.8D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.565716 6 C s 95 7.709031 4 C s 149 -7.384840 6 C s 147 -6.620065 6 C py 118 -5.859172 5 C s 119 -5.706256 5 C px 173 4.765723 7 C px 203 -4.744720 8 O s 227 4.655626 9 C px 231 3.572943 9 C px Vector 156 Occ=0.000000D+00 E= 9.120664D-01 MO Center= 1.0D+00, -5.8D-01, 1.9D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.008913 6 C s 150 5.847583 6 C px 173 -3.993953 7 C px 227 -3.730727 9 C px 177 -3.672727 7 C px 124 -3.432198 5 C py 392 -3.397221 16 H s 257 -3.293708 10 N s 118 3.066826 5 C s 391 -2.975720 16 H s Vector 157 Occ=0.000000D+00 E= 9.260474D-01 MO Center= 1.4D+00, 9.6D-01, 4.9D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.302672 4 C s 149 -7.540009 6 C s 226 4.981200 9 C s 177 3.827366 7 C px 335 -2.973764 13 C px 257 -2.842994 10 N s 204 -2.328445 8 O px 340 2.124591 13 C py 176 2.063819 7 C s 97 1.973694 4 C py Vector 158 Occ=0.000000D+00 E= 9.363676D-01 MO Center= 4.1D-01, -5.1D-01, -2.2D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.878106 4 C s 41 -8.127354 2 N s 93 -4.918118 4 C py 334 4.791620 13 C s 145 -4.591450 6 C s 37 -4.230345 2 N s 118 -3.603038 5 C s 172 3.466461 7 C s 95 3.099920 4 C s 150 -2.628813 6 C px Vector 159 Occ=0.000000D+00 E= 9.463680D-01 MO Center= 3.1D-01, -1.0D-01, -9.9D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 15.350180 6 C s 95 -13.906446 4 C s 118 -8.856862 5 C s 92 7.193303 4 C px 172 6.932114 7 C s 231 -6.960735 9 C px 178 6.612018 7 C py 227 -6.617586 9 C px 336 -6.374403 13 C py 93 -5.473994 4 C py Vector 160 Occ=0.000000D+00 E= 9.594016D-01 MO Center= 7.5D-01, -9.3D-01, -1.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 11.874902 2 N s 95 -11.872188 4 C s 149 10.755987 6 C s 91 -9.363270 4 C s 93 5.477077 4 C py 172 4.730321 7 C s 178 4.468002 7 C py 147 -3.867750 6 C py 176 -3.823507 7 C s 177 -3.799604 7 C px Vector 161 Occ=0.000000D+00 E= 9.714340D-01 MO Center= 7.2D-01, 2.3D-01, 4.3D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.115096 5 C s 145 -5.884837 6 C s 172 5.481787 7 C s 41 -5.222651 2 N s 173 4.918447 7 C px 203 -4.718450 8 O s 92 -4.225387 4 C px 227 4.154624 9 C px 336 3.141379 13 C py 93 2.969764 4 C py Vector 162 Occ=0.000000D+00 E= 9.804959D-01 MO Center= 8.8D-01, 9.5D-02, -4.7D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.503932 6 C s 145 5.198859 6 C s 41 4.696909 2 N s 95 3.987422 4 C s 172 -3.993134 7 C s 93 3.017803 4 C py 173 -3.013532 7 C px 91 -2.949327 4 C s 118 2.168414 5 C s 97 1.939337 4 C py Vector 163 Occ=0.000000D+00 E= 9.877847D-01 MO Center= 5.1D-01, -3.0D-01, 2.0D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.071913 9 C s 118 -8.205132 5 C s 203 -6.909309 8 O s 93 6.723028 4 C py 334 -6.755018 13 C s 145 5.468728 6 C s 173 5.205560 7 C px 174 4.702723 7 C py 335 -4.452326 13 C px 92 4.265820 4 C px Vector 164 Occ=0.000000D+00 E= 9.992985D-01 MO Center= 3.6D-01, 4.3D-01, -3.9D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.583491 4 C s 149 -6.081892 6 C s 174 -5.607809 7 C py 232 5.479250 9 C py 257 -4.986173 10 N s 228 4.708430 9 C py 334 4.587041 13 C s 145 -4.402794 6 C s 173 3.946119 7 C px 226 3.920250 9 C s Vector 165 Occ=0.000000D+00 E= 1.011582D+00 MO Center= -3.1D-01, -6.4D-01, -3.1D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 4.213641 6 C px 226 -4.147071 9 C s 92 4.027252 4 C px 118 -3.837754 5 C s 173 -3.703872 7 C px 229 -3.210418 9 C pz 123 -3.112570 5 C px 145 2.886784 6 C s 336 -2.800617 13 C py 177 -2.732827 7 C px Vector 166 Occ=0.000000D+00 E= 1.025044D+00 MO Center= 5.0D-03, 5.1D-01, -1.6D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 17.992361 6 C s 95 -15.220454 4 C s 257 -9.905388 10 N s 177 -9.216189 7 C px 203 6.261362 8 O s 340 -5.670788 13 C py 122 4.873810 5 C s 174 -4.520329 7 C py 231 -3.990055 9 C px 176 -3.472941 7 C s Vector 167 Occ=0.000000D+00 E= 1.032783D+00 MO Center= -3.1D-01, -6.9D-01, -2.8D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.581520 6 C s 92 7.981682 4 C px 95 -7.468917 4 C s 226 -7.028960 9 C s 118 -6.750871 5 C s 227 -6.160301 9 C px 173 -5.737495 7 C px 336 -5.763003 13 C py 119 4.987222 5 C px 172 4.997062 7 C s Vector 168 Occ=0.000000D+00 E= 1.046388D+00 MO Center= 1.2D-01, 3.8D-01, 4.4D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 17.776441 6 C s 95 -15.955306 4 C s 91 -8.631812 4 C s 177 -6.121204 7 C px 231 -5.833841 9 C px 257 -5.300406 10 N s 228 5.044384 9 C py 178 4.850690 7 C py 174 -4.595275 7 C py 119 -4.564391 5 C px Vector 169 Occ=0.000000D+00 E= 1.051018D+00 MO Center= -5.4D-01, -1.2D+00, -5.2D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 5.746013 2 N s 95 5.295010 4 C s 68 -4.404800 3 O s 149 -4.108333 6 C s 226 4.104429 9 C s 203 -3.915279 8 O s 257 -3.741445 10 N s 39 -3.545440 2 N py 174 3.263436 7 C py 92 -3.079759 4 C px Vector 170 Occ=0.000000D+00 E= 1.064274D+00 MO Center= 1.1D-01, 1.2D+00, 3.0D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.456546 4 C s 172 7.134565 7 C s 149 -6.318057 6 C s 284 -4.588600 11 O s 203 -4.194536 8 O s 257 3.992248 10 N s 41 -3.744824 2 N s 91 2.921912 4 C s 227 -2.798128 9 C px 177 2.542006 7 C px Vector 171 Occ=0.000000D+00 E= 1.098865D+00 MO Center= 7.0D-01, 1.4D-01, 4.8D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -11.961094 6 C s 95 11.058105 4 C s 257 7.427838 10 N s 178 -5.885385 7 C py 232 5.827636 9 C py 172 5.051924 7 C s 231 4.793905 9 C px 41 -4.574809 2 N s 118 -4.470794 5 C s 174 4.241291 7 C py Vector 172 Occ=0.000000D+00 E= 1.102794D+00 MO Center= 9.9D-02, 4.1D-01, 2.5D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 9.108789 9 C s 118 -7.895010 5 C s 172 -6.536610 7 C s 145 5.925099 6 C s 91 5.534458 4 C s 311 -4.678220 12 O s 257 4.217443 10 N s 120 -3.456839 5 C py 335 -3.310191 13 C px 146 -3.280207 6 C px Vector 173 Occ=0.000000D+00 E= 1.107767D+00 MO Center= 7.5D-02, -4.7D-01, -1.5D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -8.755869 4 C s 41 8.340352 2 N s 118 -7.685516 5 C s 91 7.244110 4 C s 149 6.887645 6 C s 145 6.366698 6 C s 257 5.380171 10 N s 173 -4.664542 7 C px 334 -4.527991 13 C s 226 -3.645675 9 C s Vector 174 Occ=0.000000D+00 E= 1.132106D+00 MO Center= 7.9D-01, 3.7D-01, 2.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.944779 4 C s 149 -7.359346 6 C s 91 -4.548912 4 C s 118 3.470359 5 C s 340 3.321069 13 C py 253 3.071073 10 N s 334 3.022658 13 C s 93 -2.805244 4 C py 178 -2.762166 7 C py 145 -2.700906 6 C s Vector 175 Occ=0.000000D+00 E= 1.140231D+00 MO Center= 7.1D-01, -4.0D-01, -4.6D-03, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 16.855013 6 C s 118 -13.574261 5 C s 91 12.987328 4 C s 172 -12.345540 7 C s 334 -12.133879 13 C s 226 10.577224 9 C s 174 9.882205 7 C py 146 -8.993541 6 C px 228 -6.200243 9 C py 120 -5.442791 5 C py Vector 176 Occ=0.000000D+00 E= 1.159242D+00 MO Center= 3.1D-01, 2.2D-01, -2.0D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.002433 7 C s 227 -7.331558 9 C px 95 -6.106041 4 C s 334 -6.094803 13 C s 336 -4.855034 13 C py 149 4.779907 6 C s 173 -4.723937 7 C px 229 -4.582563 9 C pz 92 3.595829 4 C px 118 -3.211658 5 C s Vector 177 Occ=0.000000D+00 E= 1.173584D+00 MO Center= 3.7D-01, 2.5D-01, 2.3D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 9.007241 9 C px 145 -7.575082 6 C s 95 7.433818 4 C s 173 7.345578 7 C px 149 -7.276248 6 C s 226 6.939292 9 C s 172 -6.669174 7 C s 118 4.126695 5 C s 174 -3.822374 7 C py 336 3.827510 13 C py Vector 178 Occ=0.000000D+00 E= 1.195213D+00 MO Center= -7.7D-02, -9.4D-01, -4.6D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 11.853979 4 C s 149 -11.075122 6 C s 334 7.487592 13 C s 226 -5.864227 9 C s 92 4.196192 4 C px 233 4.062135 9 C pz 335 3.675718 13 C px 177 3.635116 7 C px 14 3.535744 1 O s 172 3.523481 7 C s Vector 179 Occ=0.000000D+00 E= 1.205150D+00 MO Center= -2.4D-02, 3.9D-01, 1.6D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 14.154467 7 C s 118 13.786869 5 C s 226 -12.022622 9 C s 91 -10.458686 4 C s 145 -9.569502 6 C s 146 6.359387 6 C px 173 -5.303246 7 C px 227 -5.000083 9 C px 257 -4.957391 10 N s 95 4.640620 4 C s Vector 180 Occ=0.000000D+00 E= 1.211365D+00 MO Center= 3.5D-01, 8.8D-02, 1.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -12.489521 6 C s 95 11.558061 4 C s 178 -6.576530 7 C py 172 -6.298707 7 C s 231 5.356253 9 C px 226 3.891035 9 C s 118 3.594191 5 C s 122 -3.495884 5 C s 340 3.404134 13 C py 227 3.369886 9 C px Vector 181 Occ=0.000000D+00 E= 1.216676D+00 MO Center= -4.3D-02, 7.3D-01, 6.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -5.336466 5 C s 257 -5.134663 10 N s 91 5.090918 4 C s 253 5.017735 10 N s 41 4.373544 2 N s 173 -4.274393 7 C px 68 -3.748471 3 O s 233 3.602186 9 C pz 227 -3.551815 9 C px 226 -3.311362 9 C s Vector 182 Occ=0.000000D+00 E= 1.232866D+00 MO Center= 7.2D-01, -1.6D-01, 1.2D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -18.860701 6 C s 95 17.691561 4 C s 172 -11.327222 7 C s 226 8.596947 9 C s 178 -8.069079 7 C py 231 5.720358 9 C px 177 4.972103 7 C px 232 4.942711 9 C py 122 -4.907329 5 C s 176 4.378200 7 C s Vector 183 Occ=0.000000D+00 E= 1.233789D+00 MO Center= -3.8D-01, -2.0D-01, 1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.291003 6 C s 118 -4.287962 5 C s 37 -4.254537 2 N s 149 -4.151624 6 C s 95 4.099095 4 C s 226 -3.636923 9 C s 253 3.626861 10 N s 174 3.482618 7 C py 340 3.358208 13 C py 91 2.984057 4 C s Vector 184 Occ=0.000000D+00 E= 1.245925D+00 MO Center= -4.1D-01, -7.4D-01, -1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -9.732185 6 C s 95 9.035262 4 C s 178 -6.058111 7 C py 118 3.821901 5 C s 231 3.692768 9 C px 232 3.690566 9 C py 93 -3.475386 4 C py 145 -3.364849 6 C s 41 -3.021892 2 N s 38 -2.835481 2 N px Vector 185 Occ=0.000000D+00 E= 1.250938D+00 MO Center= -2.6D-01, -6.7D-01, -3.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.389973 6 C s 95 -8.867415 4 C s 334 7.613087 13 C s 37 4.566096 2 N s 232 -4.187882 9 C py 233 -4.097262 9 C pz 178 3.782203 7 C py 14 -3.345165 1 O s 231 -3.297318 9 C px 118 -2.790271 5 C s Vector 186 Occ=0.000000D+00 E= 1.254894D+00 MO Center= -2.5D-01, -7.1D-01, -3.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.370785 5 C s 172 -4.981184 7 C s 149 -4.879428 6 C s 91 -4.185673 4 C s 92 -3.718663 4 C px 231 3.661771 9 C px 95 3.631355 4 C s 178 -3.490197 7 C py 365 3.194994 14 O s 119 -2.718136 5 C px Vector 187 Occ=0.000000D+00 E= 1.261392D+00 MO Center= 2.6D-01, 8.6D-01, 1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -5.333839 6 C s 95 4.880049 4 C s 178 -4.877060 7 C py 91 4.278750 4 C s 203 4.121074 8 O s 149 -4.020335 6 C s 119 3.420858 5 C px 284 -3.067332 11 O s 118 2.960432 5 C s 147 2.771228 6 C py Vector 188 Occ=0.000000D+00 E= 1.266881D+00 MO Center= 4.4D-01, 1.4D-01, 3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 11.190510 5 C s 145 -10.283581 6 C s 172 6.117742 7 C s 146 4.101249 6 C px 120 3.194127 5 C py 149 3.140963 6 C s 95 -2.998761 4 C s 14 2.858681 1 O s 91 -2.869039 4 C s 174 -2.826621 7 C py Vector 189 Occ=0.000000D+00 E= 1.271761D+00 MO Center= -3.0D-02, 7.4D-01, 8.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 13.768223 6 C s 172 -9.443890 7 C s 118 -7.816909 5 C s 146 -5.451385 6 C px 120 -5.246658 5 C py 334 -4.967456 13 C s 91 4.900938 4 C s 95 4.661447 4 C s 149 -4.583432 6 C s 174 4.493181 7 C py Vector 190 Occ=0.000000D+00 E= 1.283618D+00 MO Center= -4.4D-01, -2.7D-01, -5.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 6.882603 6 C s 118 -5.654777 5 C s 91 4.327209 4 C s 365 -4.345606 14 O s 41 4.284268 2 N s 14 -3.389359 1 O s 120 -2.981323 5 C py 226 -2.799646 9 C s 341 -2.735738 13 C pz 258 2.652630 10 N px Vector 191 Occ=0.000000D+00 E= 1.289415D+00 MO Center= -4.2D-01, -1.2D-01, -2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.751948 4 C s 284 4.903163 11 O s 365 3.809116 14 O s 226 3.547305 9 C s 231 3.559268 9 C px 145 -3.267160 6 C s 257 -2.751201 10 N s 260 2.633348 10 N pz 341 2.604060 13 C pz 172 -2.577836 7 C s Vector 192 Occ=0.000000D+00 E= 1.301907D+00 MO Center= -1.8D-01, -4.7D-01, -1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.150261 4 C s 149 -11.502308 6 C s 145 10.390152 6 C s 172 -5.332796 7 C s 311 4.614077 12 O s 120 -4.200250 5 C py 174 4.040364 7 C py 256 -3.949370 10 N pz 118 -3.853590 5 C s 284 -3.862123 11 O s Vector 193 Occ=0.000000D+00 E= 1.309631D+00 MO Center= -2.2D-02, -1.3D-02, 1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 6.347562 9 C s 173 5.403557 7 C px 41 4.802451 2 N s 68 -4.800926 3 O s 334 4.611771 13 C s 311 -4.308007 12 O s 227 3.963033 9 C px 147 -3.614181 6 C py 91 -3.206581 4 C s 97 2.998361 4 C py Vector 194 Occ=0.000000D+00 E= 1.318785D+00 MO Center= 3.2D-02, -6.6D-01, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -18.738427 6 C s 95 17.892389 4 C s 178 -7.585450 7 C py 334 -6.148677 13 C s 232 5.122546 9 C py 93 4.823871 4 C py 231 4.767497 9 C px 92 -4.702327 4 C px 257 -4.616160 10 N s 118 4.349670 5 C s Vector 195 Occ=0.000000D+00 E= 1.325428D+00 MO Center= -4.7D-01, 2.4D-01, -4.6D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.530319 6 C s 95 -10.287490 4 C s 91 6.044062 4 C s 231 -5.967797 9 C px 14 4.664735 1 O s 178 4.550479 7 C py 226 -3.967801 9 C s 122 3.697162 5 C s 336 3.675375 13 C py 258 3.519604 10 N px Vector 196 Occ=0.000000D+00 E= 1.340376D+00 MO Center= -2.7D-01, -3.9D-01, -1.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -11.425731 6 C s 95 11.296763 4 C s 14 7.923414 1 O s 43 5.836449 2 N py 178 -5.817389 7 C py 231 5.716082 9 C px 173 -4.990999 7 C px 68 -4.925120 3 O s 311 -4.895175 12 O s 226 -4.444591 9 C s Vector 197 Occ=0.000000D+00 E= 1.344022D+00 MO Center= -7.5D-01, 3.9D-02, -6.8D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 5.345377 11 O s 257 -4.840059 10 N s 334 -4.816258 13 C s 91 4.633336 4 C s 173 3.942249 7 C px 365 3.898447 14 O s 227 3.829982 9 C px 147 -3.622976 6 C py 258 3.636468 10 N px 341 3.454599 13 C pz Vector 198 Occ=0.000000D+00 E= 1.349873D+00 MO Center= 3.6D-01, 4.7D-01, 8.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.663535 13 C s 172 7.368129 7 C s 226 -6.026795 9 C s 118 -5.735328 5 C s 228 4.794158 9 C py 174 -4.113532 7 C py 147 -4.013163 6 C py 311 -3.937111 12 O s 260 3.660408 10 N pz 203 3.426947 8 O s Vector 199 Occ=0.000000D+00 E= 1.358622D+00 MO Center= 3.6D-01, 1.1D+00, 7.9D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.016905 10 N s 311 -6.336626 12 O s 118 5.888885 5 C s 41 -5.103021 2 N s 260 4.686439 10 N pz 233 -3.449907 9 C pz 365 3.348216 14 O s 147 3.201051 6 C py 97 -2.912532 4 C py 172 -2.916869 7 C s Vector 200 Occ=0.000000D+00 E= 1.363848D+00 MO Center= 4.6D-02, 6.0D-01, 1.8D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 11.474325 7 C s 118 11.146946 5 C s 145 -10.750270 6 C s 226 -6.481744 9 C s 227 -6.029921 9 C px 120 5.849001 5 C py 146 5.451271 6 C px 91 -3.842148 4 C s 149 3.714531 6 C s 173 -3.366144 7 C px Vector 201 Occ=0.000000D+00 E= 1.377628D+00 MO Center= -4.8D-01, -1.3D-01, -9.7D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 8.011067 5 C s 14 -6.157102 1 O s 38 4.273407 2 N px 253 4.244813 10 N s 41 3.730352 2 N s 226 -3.506541 9 C s 365 -3.484553 14 O s 43 -3.425754 2 N py 68 3.405015 3 O s 92 -3.367479 4 C px Vector 202 Occ=0.000000D+00 E= 1.382385D+00 MO Center= 2.9D-01, 1.1D-01, 1.8D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.794740 4 C s 284 7.650422 11 O s 149 -7.443999 6 C s 311 -7.244383 12 O s 260 5.372313 10 N pz 256 4.449186 10 N pz 258 4.250677 10 N px 334 4.008215 13 C s 91 -3.834215 4 C s 178 -3.722721 7 C py Vector 203 Occ=0.000000D+00 E= 1.397212D+00 MO Center= 2.1D-01, 2.3D-01, 8.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -7.623738 6 C s 118 7.506325 5 C s 334 -7.466951 13 C s 172 7.146014 7 C s 149 -7.029213 6 C s 95 5.368078 4 C s 227 -5.081499 9 C px 92 -4.684060 4 C px 41 4.265982 2 N s 14 -4.173662 1 O s Vector 204 Occ=0.000000D+00 E= 1.415699D+00 MO Center= -4.4D-01, -4.3D-01, -2.9D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 9.614188 13 C s 257 -6.956389 10 N s 42 -5.948687 2 N px 93 -5.769355 4 C py 68 -5.721904 3 O s 118 5.342726 5 C s 340 5.311994 13 C py 311 5.123584 12 O s 14 5.005941 1 O s 227 4.165869 9 C px Vector 205 Occ=0.000000D+00 E= 1.427870D+00 MO Center= 2.1D-01, -6.6D-02, -5.8D-03, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.762580 4 C s 149 -14.767525 6 C s 145 9.447382 6 C s 284 8.889293 11 O s 37 6.177560 2 N s 260 6.026799 10 N pz 118 -5.812225 5 C s 311 -5.720090 12 O s 68 -5.579262 3 O s 177 5.544357 7 C px Vector 206 Occ=0.000000D+00 E= 1.428788D+00 MO Center= 1.2D-01, 4.9D-02, -3.1D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 6.635387 4 C px 172 -6.483762 7 C s 119 5.666572 5 C px 226 5.554383 9 C s 118 -4.881954 5 C s 68 -4.521308 3 O s 284 4.440845 11 O s 91 4.033638 4 C s 334 3.964334 13 C s 41 3.841939 2 N s Vector 207 Occ=0.000000D+00 E= 1.442739D+00 MO Center= 1.1D-01, -5.8D-01, -1.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.158544 6 C s 145 -6.808004 6 C s 68 6.609009 3 O s 95 -6.623817 4 C s 172 6.240399 7 C s 231 -4.801406 9 C px 334 4.341071 13 C s 42 4.305368 2 N px 174 -3.654802 7 C py 41 -3.326397 2 N s Vector 208 Occ=0.000000D+00 E= 1.461696D+00 MO Center= 3.5D-01, -1.2D+00, -2.4D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 147 10.292024 6 C py 172 -9.683543 7 C s 91 9.005919 4 C s 119 8.530121 5 C px 174 5.631151 7 C py 173 -4.501491 7 C px 42 3.903117 2 N px 121 3.589158 5 C pz 92 3.530515 4 C px 120 3.110153 5 C py Vector 209 Occ=0.000000D+00 E= 1.470344D+00 MO Center= 2.8D-01, -4.2D-01, -8.6D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -8.374860 5 C s 92 7.738258 4 C px 119 7.023913 5 C px 91 5.949887 4 C s 93 -4.675699 4 C py 147 3.943534 6 C py 334 3.522173 13 C s 336 -3.409450 13 C py 172 -3.105681 7 C s 174 2.556162 7 C py Vector 210 Occ=0.000000D+00 E= 1.482375D+00 MO Center= -6.9D-02, -1.8D-01, -2.4D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 17.607028 13 C s 226 -11.489600 9 C s 228 7.897403 9 C py 145 -7.265306 6 C s 335 6.331788 13 C px 149 6.091603 6 C s 91 -5.119707 4 C s 95 -4.393755 4 C s 118 4.408477 5 C s 229 4.285142 9 C pz Vector 211 Occ=0.000000D+00 E= 1.492233D+00 MO Center= 8.8D-01, -7.0D-01, 6.7D-03, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 14.777113 4 C s 334 -9.445754 13 C s 119 8.141007 5 C px 118 -7.710454 5 C s 173 -6.952902 7 C px 147 6.071064 6 C py 145 4.993984 6 C s 92 4.891205 4 C px 174 4.596207 7 C py 228 -4.098411 9 C py Vector 212 Occ=0.000000D+00 E= 1.504501D+00 MO Center= -1.1D-01, 2.4D-01, 8.5D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 7.132975 9 C s 172 -5.229430 7 C s 149 5.035636 6 C s 95 -4.833674 4 C s 118 -4.581025 5 C s 335 -4.085885 13 C px 91 3.912811 4 C s 41 3.355971 2 N s 173 3.151746 7 C px 93 2.969741 4 C py Vector 213 Occ=0.000000D+00 E= 1.517647D+00 MO Center= 3.7D-01, 6.0D-01, 3.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 173 -7.360880 7 C px 145 7.136328 6 C s 226 -6.975940 9 C s 227 -6.622567 9 C px 147 5.046837 6 C py 174 4.534630 7 C py 284 3.848520 11 O s 118 3.752635 5 C s 257 -3.618673 10 N s 334 -3.522930 13 C s Vector 214 Occ=0.000000D+00 E= 1.524320D+00 MO Center= 1.6D-03, -1.8D-01, -1.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.327331 7 C s 149 7.590872 6 C s 95 -7.518694 4 C s 226 -5.680068 9 C s 337 3.669478 13 C pz 284 -3.609318 11 O s 340 -2.725773 13 C py 177 -2.541243 7 C px 178 2.514814 7 C py 145 -2.485753 6 C s Vector 215 Occ=0.000000D+00 E= 1.532123D+00 MO Center= 9.6D-03, 1.3D-02, -4.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 173 -6.370041 7 C px 147 6.321859 6 C py 119 5.742276 5 C px 93 -5.563863 4 C py 226 -5.334366 9 C s 336 -5.325608 13 C py 227 -4.900643 9 C px 92 4.747260 4 C px 284 4.394322 11 O s 334 3.515466 13 C s Vector 216 Occ=0.000000D+00 E= 1.545224D+00 MO Center= -1.5D-01, 1.3D-03, -1.7D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 -9.807990 7 C s 149 -9.498732 6 C s 95 9.171884 4 C s 118 -8.576798 5 C s 334 8.307470 13 C s 92 7.137511 4 C px 119 6.115612 5 C px 93 -4.790041 4 C py 227 4.711612 9 C px 365 4.664535 14 O s Vector 217 Occ=0.000000D+00 E= 1.560811D+00 MO Center= 1.2D+00, -6.4D-01, 1.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.310303 6 C s 226 8.949389 9 C s 172 -8.702256 7 C s 91 7.999282 4 C s 334 -6.296628 13 C s 118 -6.163847 5 C s 120 -5.747454 5 C py 124 -5.564005 5 C py 381 -4.924342 15 H s 146 -4.861969 6 C px Vector 218 Occ=0.000000D+00 E= 1.576519D+00 MO Center= 3.1D-02, 5.8D-01, 1.0D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 18.543194 9 C s 173 10.370284 7 C px 147 -6.608942 6 C py 172 -5.799526 7 C s 227 5.194805 9 C px 118 -4.158399 5 C s 257 -3.781707 10 N s 91 -3.689301 4 C s 174 -3.553503 7 C py 119 -3.267220 5 C px Vector 219 Occ=0.000000D+00 E= 1.595561D+00 MO Center= 1.3D+00, 3.1D-01, 4.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 9.403686 13 C s 226 -8.083100 9 C s 95 6.632719 4 C s 118 6.445218 5 C s 172 5.981619 7 C s 91 -5.855839 4 C s 149 -5.642404 6 C s 145 -5.450635 6 C s 203 4.873296 8 O s 150 4.771381 6 C px Vector 220 Occ=0.000000D+00 E= 1.605841D+00 MO Center= 2.8D-01, -2.2D-01, -2.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 9.411516 13 C s 118 -7.370618 5 C s 226 -7.217850 9 C s 68 5.631121 3 O s 91 4.742766 4 C s 335 4.660376 13 C px 172 -4.562834 7 C s 227 4.447973 9 C px 119 4.338020 5 C px 14 -4.188458 1 O s Vector 221 Occ=0.000000D+00 E= 1.619355D+00 MO Center= -4.9D-02, 4.5D-01, -1.9D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 15.172626 4 C s 334 -12.297493 13 C s 172 -11.780765 7 C s 226 10.372254 9 C s 118 -10.215056 5 C s 145 10.152724 6 C s 93 4.666221 4 C py 337 -3.960450 13 C pz 336 3.830624 13 C py 257 3.803470 10 N s Vector 222 Occ=0.000000D+00 E= 1.636111D+00 MO Center= 1.9D-02, -2.5D-01, 1.1D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.666851 6 C s 95 -5.817961 4 C s 226 -5.260591 9 C s 68 4.386602 3 O s 145 4.083258 6 C s 178 3.636412 7 C py 173 -3.527123 7 C px 42 3.495074 2 N px 411 -3.410350 18 H s 227 -3.290798 9 C px Vector 223 Occ=0.000000D+00 E= 1.650851D+00 MO Center= 1.4D+00, 2.4D-01, 4.4D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.527090 6 C s 95 -4.731450 4 C s 177 -4.623176 7 C px 150 3.635345 6 C px 172 3.580745 7 C s 391 -3.250365 16 H s 146 3.159232 6 C px 334 3.121937 13 C s 199 -3.066958 8 O s 118 3.038059 5 C s Vector 224 Occ=0.000000D+00 E= 1.680151D+00 MO Center= -4.1D-01, -2.6D-01, -1.9D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.999225 6 C s 95 -5.604204 4 C s 334 3.886522 13 C s 226 3.129092 9 C s 365 -3.135107 14 O s 177 -2.753396 7 C px 257 -2.741251 10 N s 118 2.407600 5 C s 178 2.306906 7 C py 231 -2.291465 9 C px Vector 225 Occ=0.000000D+00 E= 1.690800D+00 MO Center= -2.2D-01, -6.5D-02, 6.6D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.054366 13 C s 226 -5.172205 9 C s 228 3.438330 9 C py 173 -2.988393 7 C px 41 -2.926913 2 N s 337 2.872399 13 C pz 147 2.792315 6 C py 365 2.664258 14 O s 341 2.610909 13 C pz 118 2.565879 5 C s Vector 226 Occ=0.000000D+00 E= 1.706703D+00 MO Center= 1.8D-01, 1.1D-01, -1.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.646193 10 N s 284 -6.195885 11 O s 91 5.719532 4 C s 149 -5.380365 6 C s 173 5.236018 7 C px 227 5.089417 9 C px 336 4.791488 13 C py 95 4.473358 4 C s 231 3.891034 9 C px 253 3.591589 10 N s Vector 227 Occ=0.000000D+00 E= 1.734590D+00 MO Center= 2.4D-01, -3.6D-01, 9.9D-03, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.609385 7 C s 226 -5.226199 9 C s 145 -4.639694 6 C s 68 3.772236 3 O s 91 -3.445987 4 C s 334 3.310881 13 C s 257 -2.916077 10 N s 14 -2.722834 1 O s 42 2.726936 2 N px 335 2.588720 13 C px Vector 228 Occ=0.000000D+00 E= 1.742765D+00 MO Center= -7.6D-01, 3.5D-01, -1.8D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.395560 6 C s 95 -6.485155 4 C s 411 -3.879894 18 H s 233 -3.428920 9 C pz 226 3.033852 9 C s 150 -3.017749 6 C px 335 -3.012059 13 C px 231 -2.748397 9 C px 410 -2.619613 18 H s 340 -2.516701 13 C py Vector 229 Occ=0.000000D+00 E= 1.751413D+00 MO Center= 5.1D-01, -2.9D-01, 2.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 6.542935 9 C s 257 -5.472651 10 N s 172 -4.581403 7 C s 284 3.550653 11 O s 381 -3.526973 15 H s 124 -3.466901 5 C py 120 -3.229326 5 C py 380 -3.003484 15 H s 232 2.741786 9 C py 228 2.624984 9 C py Vector 230 Occ=0.000000D+00 E= 1.784442D+00 MO Center= -4.9D-01, 1.0D+00, 3.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 9.648941 10 N s 284 -5.430564 11 O s 226 4.112671 9 C s 253 -3.964638 10 N s 311 -3.975676 12 O s 118 -3.828524 5 C s 41 3.142868 2 N s 95 -3.045461 4 C s 173 2.955738 7 C px 93 2.805971 4 C py Vector 231 Occ=0.000000D+00 E= 1.798524D+00 MO Center= -7.7D-01, -1.1D+00, -2.6D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.032308 2 N s 37 -6.128433 2 N s 91 5.732947 4 C s 257 5.457801 10 N s 14 -4.803181 1 O s 95 -4.073151 4 C s 93 -3.887627 4 C py 68 -3.863045 3 O s 311 -3.636680 12 O s 10 2.895526 1 O s Vector 232 Occ=0.000000D+00 E= 1.806634D+00 MO Center= -3.0D-02, -2.9D-02, 9.8D-03, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 7.971792 9 C s 253 -4.626303 10 N s 228 4.580111 9 C py 173 4.234147 7 C px 229 4.061103 9 C pz 335 4.064925 13 C px 119 -3.759214 5 C px 257 -3.347774 10 N s 91 -3.183931 4 C s 284 3.174542 11 O s Vector 233 Occ=0.000000D+00 E= 1.810488D+00 MO Center= -3.0D-01, -2.4D-01, 1.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.777941 2 N s 257 -5.733810 10 N s 253 5.391608 10 N s 311 5.231889 12 O s 149 4.072044 6 C s 227 3.999137 9 C px 226 -3.978576 9 C s 95 -3.919415 4 C s 68 -3.726083 3 O s 37 -3.559454 2 N s Vector 234 Occ=0.000000D+00 E= 1.820915D+00 MO Center= -4.3D-01, -1.6D+00, -5.8D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 14.997213 2 N s 91 -9.656320 4 C s 14 -5.043391 1 O s 37 4.771607 2 N s 68 -4.714456 3 O s 97 4.523158 4 C py 93 4.052247 4 C py 39 3.887668 2 N py 118 3.221154 5 C s 257 -3.181622 10 N s Vector 235 Occ=0.000000D+00 E= 1.846725D+00 MO Center= 9.4D-02, -4.4D-02, 3.0D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.033935 5 C s 226 7.504140 9 C s 91 -6.758305 4 C s 173 6.473402 7 C px 257 6.200234 10 N s 334 -6.146832 13 C s 145 -5.746719 6 C s 14 5.613796 1 O s 93 5.432192 4 C py 227 5.457516 9 C px Vector 236 Occ=0.000000D+00 E= 1.853721D+00 MO Center= 2.0D-01, -2.0D-01, 5.6D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 17.182173 4 C s 118 -15.324250 5 C s 334 -13.148334 13 C s 226 10.092386 9 C s 145 8.351942 6 C s 95 -7.700884 4 C s 149 7.585174 6 C s 335 -6.782843 13 C px 172 -6.108248 7 C s 146 -5.360952 6 C px Vector 237 Occ=0.000000D+00 E= 1.861954D+00 MO Center= 1.0D-01, -1.3D-01, 1.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 -10.149295 7 C s 145 9.903384 6 C s 118 -7.846521 5 C s 226 6.678251 9 C s 91 5.115387 4 C s 311 -5.076616 12 O s 227 4.762231 9 C px 95 4.344416 4 C s 149 -3.744076 6 C s 390 -3.760944 16 H s Vector 238 Occ=0.000000D+00 E= 1.875347D+00 MO Center= 3.9D-01, 5.5D-01, 4.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 12.050523 5 C s 145 -11.240367 6 C s 91 -8.264342 4 C s 172 8.125907 7 C s 227 -6.698260 9 C px 257 -6.163411 10 N s 120 4.712272 5 C py 253 -4.623131 10 N s 173 -3.866082 7 C px 255 3.479211 10 N py Vector 239 Occ=0.000000D+00 E= 1.913588D+00 MO Center= 4.4D-02, 4.5D-02, -5.2D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 -5.297362 11 O s 145 5.267467 6 C s 118 -4.430949 5 C s 172 -4.238178 7 C s 68 -3.606960 3 O s 227 3.327473 9 C px 390 -3.236901 16 H s 149 -3.093072 6 C s 340 2.988098 13 C py 95 2.951658 4 C s Vector 240 Occ=0.000000D+00 E= 1.921497D+00 MO Center= -5.9D-01, -1.6D+00, -5.3D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -9.712424 3 O s 14 9.510488 1 O s 42 -7.330742 2 N px 43 4.578990 2 N py 95 4.332527 4 C s 226 -3.965450 9 C s 149 -3.278215 6 C s 10 -3.119869 1 O s 64 3.022220 3 O s 172 2.982443 7 C s Vector 241 Occ=0.000000D+00 E= 1.938178D+00 MO Center= -1.8D-02, 1.5D+00, 7.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -7.385822 6 C s 311 -7.095596 12 O s 95 6.839985 4 C s 284 6.219815 11 O s 145 5.001276 6 C s 260 4.301391 10 N pz 118 -4.118005 5 C s 91 3.976099 4 C s 307 3.793584 12 O s 258 3.721357 10 N px Vector 242 Occ=0.000000D+00 E= 1.947599D+00 MO Center= 4.8D-01, 8.4D-01, 4.8D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -20.775495 6 C s 118 19.686601 5 C s 172 13.349675 7 C s 91 -9.617573 4 C s 334 8.843298 13 C s 226 -8.418934 9 C s 174 -7.863477 7 C py 146 6.995341 6 C px 120 6.124587 5 C py 311 -4.783233 12 O s Vector 243 Occ=0.000000D+00 E= 1.954022D+00 MO Center= 1.4D-01, 2.4D-01, 2.1D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 14.630469 6 C s 118 -7.217909 5 C s 14 -6.147441 1 O s 334 -5.718509 13 C s 174 5.421644 7 C py 172 -5.082202 7 C s 120 -4.501475 5 C py 68 4.297237 3 O s 146 -4.143787 6 C px 42 3.976567 2 N px Vector 244 Occ=0.000000D+00 E= 1.987815D+00 MO Center= -2.7D-01, 1.7D-01, 1.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.366365 5 C s 172 -4.137124 7 C s 334 -4.022923 13 C s 39 -3.163521 2 N py 254 2.958568 10 N px 226 2.659853 9 C s 228 -2.648663 9 C py 92 -2.550138 4 C px 255 -2.514265 10 N py 257 -2.513551 10 N s Vector 245 Occ=0.000000D+00 E= 1.992921D+00 MO Center= -2.8D-01, -1.0D+00, -4.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 11.761660 13 C s 226 -10.114125 9 C s 93 -7.455190 4 C py 172 6.392247 7 C s 145 -5.954771 6 C s 38 -5.754913 2 N px 37 -4.618169 2 N s 14 -3.822609 1 O s 335 3.579883 13 C px 64 -3.348834 3 O s Vector 246 Occ=0.000000D+00 E= 2.010812D+00 MO Center= 1.4D-01, -2.5D-01, -1.5D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 5.817446 13 C py 118 5.119717 5 C s 145 -4.429327 6 C s 227 3.577862 9 C px 226 3.451522 9 C s 174 -3.082829 7 C py 173 3.030496 7 C px 228 2.966104 9 C py 229 2.770180 9 C pz 92 -2.551712 4 C px Vector 247 Occ=0.000000D+00 E= 2.018658D+00 MO Center= -3.7D-01, 5.3D-01, 1.7D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.041331 5 C s 145 -7.826400 6 C s 226 -5.476785 9 C s 334 4.609530 13 C s 256 -4.144233 10 N pz 37 -3.581849 2 N s 280 -3.467584 11 O s 93 -3.233828 4 C py 92 -3.163706 4 C px 120 3.034318 5 C py Vector 248 Occ=0.000000D+00 E= 2.039590D+00 MO Center= -4.8D-01, 5.6D-01, -4.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 9.323608 13 C s 226 -6.286202 9 C s 91 -5.500844 4 C s 41 4.782846 2 N s 92 3.485526 4 C px 257 -3.245721 10 N s 228 3.214385 9 C py 256 3.166987 10 N pz 307 -2.881760 12 O s 390 -2.386910 16 H s Vector 249 Occ=0.000000D+00 E= 2.058876D+00 MO Center= -3.9D-01, -2.9D-01, -4.9D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.957571 5 C s 92 -7.875470 4 C px 149 -5.079651 6 C s 95 4.791134 4 C s 336 4.631513 13 C py 145 -4.080791 6 C s 39 -3.699683 2 N py 91 -3.655884 4 C s 119 -3.416550 5 C px 228 3.319178 9 C py Vector 250 Occ=0.000000D+00 E= 2.082261D+00 MO Center= 2.9D-01, 8.5D-02, 2.4D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 14.188757 7 C s 145 -12.063305 6 C s 226 -9.067395 9 C s 174 -6.107815 7 C py 91 4.586914 4 C s 93 4.525431 4 C py 336 4.267713 13 C py 146 4.038298 6 C px 228 4.018624 9 C py 118 3.326187 5 C s Vector 251 Occ=0.000000D+00 E= 2.113103D+00 MO Center= -5.5D-01, 1.2D+00, 4.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 8.023801 10 N s 334 -6.483078 13 C s 93 6.264516 4 C py 226 -5.952829 9 C s 257 -5.417306 10 N s 145 4.502179 6 C s 336 4.322487 13 C py 91 3.917817 4 C s 37 3.450181 2 N s 335 -3.090529 13 C px Vector 252 Occ=0.000000D+00 E= 2.131813D+00 MO Center= 5.4D-02, 4.7D-03, -9.4D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 -4.739585 7 C s 91 4.353971 4 C s 95 -3.714907 4 C s 149 3.572482 6 C s 37 -3.101440 2 N s 147 2.868605 6 C py 41 2.709841 2 N s 92 2.535873 4 C px 119 2.483988 5 C px 10 2.251469 1 O s Vector 253 Occ=0.000000D+00 E= 2.140572D+00 MO Center= 7.2D-01, 3.0D-01, 2.6D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 3.879636 2 N s 95 2.853216 4 C s 149 -2.636194 6 C s 93 2.525589 4 C py 118 -2.417825 5 C s 232 2.280300 9 C py 284 2.286499 11 O s 260 1.968221 10 N pz 162 -1.767647 6 C d 2 185 1.715122 7 C d -2 Vector 254 Occ=0.000000D+00 E= 2.168623D+00 MO Center= -3.5D-01, -1.0D+00, -4.6D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 8.704137 2 N s 118 -5.848051 5 C s 92 5.211026 4 C px 39 4.230701 2 N py 253 -3.293785 10 N s 68 3.178590 3 O s 93 3.075331 4 C py 336 3.046753 13 C py 227 2.987461 9 C px 172 -2.752266 7 C s Vector 255 Occ=0.000000D+00 E= 2.179403D+00 MO Center= 5.6D-01, -5.8D-01, -5.2D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.017181 7 C s 227 -6.933620 9 C px 336 -5.058115 13 C py 173 -5.018626 7 C px 145 -3.947473 6 C s 226 -3.417947 9 C s 147 2.971969 6 C py 120 2.884163 5 C py 229 -2.812338 9 C pz 93 -2.720294 4 C py Vector 256 Occ=0.000000D+00 E= 2.215180D+00 MO Center= -1.9D-01, -9.2D-02, -8.7D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.142044 5 C s 92 -4.553815 4 C px 336 4.195786 13 C py 226 -4.015934 9 C s 172 2.950801 7 C s 149 -2.886052 6 C s 145 -2.856957 6 C s 37 -2.831787 2 N s 146 2.612383 6 C px 390 -2.552500 16 H s Vector 257 Occ=0.000000D+00 E= 2.247247D+00 MO Center= -4.5D-01, -3.7D-01, -2.7D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 8.915311 4 C s 336 5.810120 13 C py 37 -3.375584 2 N s 380 -3.336405 15 H s 334 -2.941235 13 C s 172 -2.911187 7 C s 390 2.694894 16 H s 131 -2.424106 5 C d -2 227 2.299523 9 C px 162 -2.174909 6 C d 2 Vector 258 Occ=0.000000D+00 E= 2.264099D+00 MO Center= -1.2D-02, -4.9D-01, -1.7D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.905919 6 C s 91 5.054494 4 C s 118 -4.437030 5 C s 172 -4.336574 7 C s 149 -3.698028 6 C s 174 3.480355 7 C py 95 3.234764 4 C s 199 2.813642 8 O s 119 2.649240 5 C px 400 -2.593753 17 H s Vector 259 Occ=0.000000D+00 E= 2.299745D+00 MO Center= -4.2D-01, -8.8D-02, 4.8D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.935339 7 C s 334 5.008720 13 C s 226 -4.523494 9 C s 149 4.449211 6 C s 95 -4.157194 4 C s 145 -3.871031 6 C s 228 3.690342 9 C py 174 -2.923527 7 C py 227 -2.081273 9 C px 380 1.950201 15 H s Vector 260 Occ=0.000000D+00 E= 2.327849D+00 MO Center= -4.4D-01, 3.3D-01, -7.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 -4.952769 9 C px 172 4.814574 7 C s 226 -4.558572 9 C s 173 -4.091318 7 C px 93 -3.447226 4 C py 336 -3.447960 13 C py 334 3.101684 13 C s 92 2.890608 4 C px 91 -2.669600 4 C s 149 2.452274 6 C s Vector 261 Occ=0.000000D+00 E= 2.341534D+00 MO Center= -5.0D-02, 5.2D-01, -1.6D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.023674 6 C s 95 -5.339239 4 C s 226 -4.003926 9 C s 91 3.728920 4 C s 173 -2.452030 7 C px 37 -2.177739 2 N s 177 -2.154452 7 C px 178 2.137533 7 C py 390 1.867609 16 H s 231 -1.828611 9 C px Vector 262 Occ=0.000000D+00 E= 2.385067D+00 MO Center= -4.0D-01, 5.2D-01, -2.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.363098 13 C s 91 -5.964073 4 C s 118 5.609431 5 C s 226 -5.169288 9 C s 145 -3.917107 6 C s 172 3.854727 7 C s 199 3.683380 8 O s 228 3.149756 9 C py 93 -3.021957 4 C py 146 2.985200 6 C px Vector 263 Occ=0.000000D+00 E= 2.451816D+00 MO Center= -7.3D-01, -1.4D+00, -5.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.659906 4 C s 361 2.555134 14 O s 334 -2.313862 13 C s 257 -1.997314 10 N s 337 1.977616 13 C pz 226 -1.891169 9 C s 253 1.869642 10 N s 336 1.549044 13 C py 95 -1.464704 4 C s 311 1.468690 12 O s Vector 264 Occ=0.000000D+00 E= 2.473744D+00 MO Center= 3.9D-01, 1.3D+00, 1.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 9.255453 13 C s 361 -5.357681 14 O s 199 5.177280 8 O s 400 -5.167017 17 H s 226 -4.351779 9 C s 91 -3.625580 4 C s 118 3.371672 5 C s 228 2.600038 9 C py 200 2.560873 8 O px 420 2.470013 19 H s Vector 265 Occ=0.000000D+00 E= 2.520448D+00 MO Center= 4.5D-01, 5.6D-01, -1.8D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 361 5.188313 14 O s 400 -4.713642 17 H s 337 4.089450 13 C pz 172 -3.675289 7 C s 199 3.657969 8 O s 227 3.359798 9 C px 200 3.094264 8 O px 365 2.834496 14 O s 364 2.444958 14 O pz 257 -2.177654 10 N s Vector 266 Occ=0.000000D+00 E= 2.526857D+00 MO Center= 1.1D+00, 1.1D+00, 4.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 8.440494 8 O s 226 -5.375077 9 C s 172 -4.320285 7 C s 174 -4.300774 7 C py 118 4.130172 5 C s 149 -4.034079 6 C s 201 -3.750348 8 O py 203 3.762463 8 O s 334 3.552414 13 C s 95 3.437427 4 C s Vector 267 Occ=0.000000D+00 E= 2.567914D+00 MO Center= -6.0D-01, 1.9D-01, -1.3D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.683614 6 C s 95 -6.403380 4 C s 420 -6.433299 19 H s 336 5.340957 13 C py 91 5.089852 4 C s 231 -3.927304 9 C px 93 3.837465 4 C py 365 -3.781882 14 O s 363 3.133698 14 O py 92 -3.060722 4 C px Vector 268 Occ=0.000000D+00 E= 2.574088D+00 MO Center= 6.1D-01, 1.2D+00, 4.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 11.068369 7 C s 226 -8.050913 9 C s 149 6.387102 6 C s 95 -6.189030 4 C s 199 -6.073007 8 O s 178 4.098474 7 C py 91 -3.542754 4 C s 231 -3.083349 9 C px 203 -2.931320 8 O s 400 2.681445 17 H s Vector 269 Occ=0.000000D+00 E= 2.611065D+00 MO Center= 1.2D+00, 8.6D-01, 4.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.424539 7 C s 91 -4.694020 4 C s 118 4.576948 5 C s 226 -4.367488 9 C s 390 -3.675604 16 H s 145 -3.460507 6 C s 92 -2.978122 4 C px 162 2.937530 6 C d 2 334 2.879664 13 C s 119 -2.720760 5 C px Vector 270 Occ=0.000000D+00 E= 2.651476D+00 MO Center= 4.5D-01, 3.5D-01, 1.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.511350 13 C s 149 -5.522813 6 C s 95 5.347745 4 C s 91 -5.236028 4 C s 118 5.065301 5 C s 226 -3.849741 9 C s 239 -2.699276 9 C d -2 145 -2.382514 6 C s 178 -2.329015 7 C py 361 -2.317627 14 O s Vector 271 Occ=0.000000D+00 E= 2.678702D+00 MO Center= -8.3D-01, -4.7D-01, -9.9D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 5.806438 2 N s 253 4.594757 10 N s 172 3.794856 7 C s 10 -3.654031 1 O s 64 -3.183303 3 O s 280 -3.074890 11 O s 307 -2.878809 12 O s 118 2.509879 5 C s 149 2.418837 6 C s 39 -2.305751 2 N py Vector 272 Occ=0.000000D+00 E= 2.701429D+00 MO Center= -5.3D-01, -5.0D-01, 9.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 5.714773 2 N s 253 -4.866802 10 N s 10 -4.712366 1 O s 307 3.524582 12 O s 280 3.184688 11 O s 12 -2.827107 1 O py 172 -2.740139 7 C s 39 -2.514480 2 N py 14 -2.392188 1 O s 227 2.364567 9 C px Vector 273 Occ=0.000000D+00 E= 2.718365D+00 MO Center= -4.8D-01, 7.3D-01, 3.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.821913 4 C s 149 -5.824097 6 C s 256 4.481057 10 N pz 280 3.776704 11 O s 307 -3.619691 12 O s 284 3.572960 11 O s 311 -3.578374 12 O s 334 3.506268 13 C s 260 2.911513 10 N pz 254 2.707732 10 N px Vector 274 Occ=0.000000D+00 E= 2.744524D+00 MO Center= -1.0D+00, -7.9D-01, -1.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 6.224786 3 O s 38 5.833804 2 N px 149 5.161566 6 C s 95 -5.041760 4 C s 307 -4.276387 12 O s 10 -3.907219 1 O s 65 3.914089 3 O px 256 3.622115 10 N pz 172 3.549035 7 C s 334 -3.496634 13 C s Vector 275 Occ=0.000000D+00 E= 2.759294D+00 MO Center= -8.3D-01, -2.2D-01, -2.0D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 4.644285 11 O s 64 -3.951547 3 O s 38 -3.811265 2 N px 149 3.685133 6 C s 95 -3.604155 4 C s 256 3.420508 10 N pz 37 3.368089 2 N s 92 2.932154 4 C px 284 2.933208 11 O s 307 -2.871404 12 O s Vector 276 Occ=0.000000D+00 E= 2.836586D+00 MO Center= -5.0D-01, 1.6D+00, 7.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.740318 10 N s 226 -4.228720 9 C s 284 -3.523846 11 O s 253 -2.589190 10 N s 307 2.109670 12 O s 231 1.978809 9 C px 41 1.950867 2 N s 149 -1.793016 6 C s 173 -1.755730 7 C px 311 -1.662471 12 O s Vector 277 Occ=0.000000D+00 E= 2.850988D+00 MO Center= -7.0D-01, -2.1D+00, -5.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.706472 2 N s 91 -4.419054 4 C s 334 4.064028 13 C s 257 -4.008499 10 N s 68 -3.887290 3 O s 226 -2.687048 9 C s 39 2.539952 2 N py 10 2.430790 1 O s 97 2.221283 4 C py 174 -2.040855 7 C py Vector 278 Occ=0.000000D+00 E= 2.915060D+00 MO Center= 1.1D+00, -4.2D-01, 2.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.213853 6 C s 95 5.093767 4 C s 334 -4.625123 13 C s 226 3.850793 9 C s 41 2.900570 2 N s 178 -2.402759 7 C py 68 -2.324983 3 O s 145 2.059421 6 C s 93 1.980114 4 C py 118 -1.928913 5 C s Vector 279 Occ=0.000000D+00 E= 2.931753D+00 MO Center= 1.9D+00, -7.2D-02, 5.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 -3.081454 7 C s 14 3.023324 1 O s 41 -3.015630 2 N s 380 -2.865358 15 H s 257 -2.633192 10 N s 118 2.424990 5 C s 149 -2.361025 6 C s 95 2.133047 4 C s 174 -2.100707 7 C py 390 -1.991176 16 H s Vector 280 Occ=0.000000D+00 E= 2.988841D+00 MO Center= 1.6D+00, 1.0D-01, 4.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -8.267059 6 C s 95 8.044828 4 C s 172 5.031904 7 C s 173 -4.130370 7 C px 226 -3.896533 9 C s 227 -3.870129 9 C px 334 -3.074001 13 C s 340 2.568310 13 C py 150 2.507446 6 C px 231 2.508900 9 C px Vector 281 Occ=0.000000D+00 E= 3.022531D+00 MO Center= 2.6D-01, 2.0D-01, -4.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.085501 13 C s 93 -3.367640 4 C py 336 -3.090452 13 C py 149 2.911415 6 C s 92 2.844809 4 C px 91 -2.168468 4 C s 95 -2.151562 4 C s 232 -2.124527 9 C py 420 1.879689 19 H s 119 1.857977 5 C px Vector 282 Occ=0.000000D+00 E= 3.025377D+00 MO Center= 1.0D-01, 1.2D-01, -4.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 5.950495 13 C s 91 -4.945171 4 C s 93 -3.279143 4 C py 145 -3.269394 6 C s 257 -2.470826 10 N s 336 -2.396885 13 C py 120 2.305837 5 C py 410 -1.820751 18 H s 226 1.733835 9 C s 284 1.696935 11 O s Vector 283 Occ=0.000000D+00 E= 3.065162D+00 MO Center= 1.3D+00, -4.8D-01, 2.6D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.528062 6 C s 95 4.384389 4 C s 145 3.407187 6 C s 91 2.853714 4 C s 118 -2.531316 5 C s 334 -2.329113 13 C s 120 -2.271093 5 C py 41 -1.752114 2 N s 174 1.662841 7 C py 177 1.665997 7 C px Vector 284 Occ=0.000000D+00 E= 3.184525D+00 MO Center= 7.7D-01, -4.0D-01, 6.6D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.038268 4 C s 149 -6.004431 6 C s 334 -3.292458 13 C s 146 2.818557 6 C px 172 2.819141 7 C s 91 -2.106321 4 C s 120 2.005478 5 C py 145 -1.982117 6 C s 227 -1.876296 9 C px 177 1.750338 7 C px Vector 285 Occ=0.000000D+00 E= 3.206131D+00 MO Center= 5.2D-01, 1.9D-01, 1.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.153599 6 C s 118 -3.157961 5 C s 334 -3.013356 13 C s 232 -2.755359 9 C py 120 -2.572269 5 C py 340 1.995080 13 C py 178 1.881840 7 C py 410 1.745425 18 H s 149 1.727679 6 C s 91 1.706097 4 C s Vector 286 Occ=0.000000D+00 E= 3.231130D+00 MO Center= 1.3D+00, -4.8D-01, 2.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 3.943992 6 C px 91 -3.550043 4 C s 120 3.378350 5 C py 172 3.365523 7 C s 118 2.814789 5 C s 145 -2.801462 6 C s 149 2.246671 6 C s 178 2.247226 7 C py 199 -2.005532 8 O s 162 -1.896375 6 C d 2 Vector 287 Occ=0.000000D+00 E= 3.266922D+00 MO Center= 1.1D+00, -2.2D-01, 2.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.279858 4 C s 172 -1.522227 7 C s 337 1.349691 13 C pz 336 1.285973 13 C py 361 1.213171 14 O s 41 -1.123588 2 N s 334 -1.128020 13 C s 95 0.997113 4 C s 171 -0.940620 7 C pz 149 -0.908471 6 C s Vector 288 Occ=0.000000D+00 E= 3.288752D+00 MO Center= 3.4D-02, -1.6D-02, -8.0D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 5.458574 9 C s 334 -5.231191 13 C s 149 -5.184948 6 C s 95 5.035514 4 C s 172 -3.775152 7 C s 410 3.549796 18 H s 336 -2.612353 13 C py 178 -2.228862 7 C py 335 2.077248 13 C px 340 1.918077 13 C py Vector 289 Occ=0.000000D+00 E= 3.363287D+00 MO Center= 3.8D-01, -4.3D-01, 2.8D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 5.104199 13 C s 145 -3.394591 6 C s 410 -2.993706 18 H s 336 2.563972 13 C py 118 2.443343 5 C s 174 -1.979157 7 C py 253 -1.945596 10 N s 41 -1.861853 2 N s 146 1.571207 6 C px 120 1.462623 5 C py Vector 290 Occ=0.000000D+00 E= 3.366988D+00 MO Center= 7.2D-01, -2.6D-01, 1.2D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 -1.915831 13 C py 95 1.881005 4 C s 149 -1.608461 6 C s 41 1.588526 2 N s 172 1.330684 7 C s 37 -1.211579 2 N s 227 -1.165772 9 C px 340 1.157512 13 C py 123 1.109048 5 C px 229 -1.110960 9 C pz Vector 291 Occ=0.000000D+00 E= 3.384163D+00 MO Center= 5.6D-01, -1.5D-01, 1.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.553028 13 C s 145 -4.263394 6 C s 226 -4.254359 9 C s 118 4.133307 5 C s 410 -3.377627 18 H s 172 3.251904 7 C s 91 -2.447247 4 C s 146 2.375858 6 C px 120 2.357997 5 C py 253 1.701744 10 N s Vector 292 Occ=0.000000D+00 E= 3.436804D+00 MO Center= 8.5D-01, -2.1D-01, 1.3D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.539312 6 C s 226 2.910627 9 C s 334 -2.478819 13 C s 93 1.945577 4 C py 172 -1.890840 7 C s 257 1.625856 10 N s 37 1.500048 2 N s 185 1.432281 7 C d -2 335 -1.363525 13 C px 120 -1.342165 5 C py Vector 293 Occ=0.000000D+00 E= 3.446059D+00 MO Center= 9.4D-01, -4.6D-01, 1.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.640310 13 C s 91 -2.820576 4 C s 149 -2.708398 6 C s 95 2.638703 4 C s 37 2.048890 2 N s 145 -1.552054 6 C s 178 -1.506343 7 C py 228 1.478239 9 C py 253 -1.431593 10 N s 93 -1.395966 4 C py Vector 294 Occ=0.000000D+00 E= 3.471647D+00 MO Center= 7.6D-01, -2.4D-01, 1.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.896230 5 C s 91 -5.113853 4 C s 172 3.563117 7 C s 226 -3.428398 9 C s 145 -2.477036 6 C s 146 2.283709 6 C px 390 -2.144631 16 H s 92 -1.926887 4 C px 173 -1.758737 7 C px 334 1.693688 13 C s Vector 295 Occ=0.000000D+00 E= 3.478881D+00 MO Center= 8.1D-01, -4.5D-01, 1.1D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.193994 6 C s 91 4.002689 4 C s 226 -3.213811 9 C s 173 -2.449745 7 C px 380 -2.314281 15 H s 147 2.193263 6 C py 172 -2.202792 7 C s 120 -2.058112 5 C py 174 1.787337 7 C py 119 1.594055 5 C px Vector 296 Occ=0.000000D+00 E= 3.501235D+00 MO Center= 7.4D-01, -3.9D-01, 7.6D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.180109 4 C s 37 -2.760417 2 N s 150 -2.253168 6 C px 257 1.990977 10 N s 95 -1.564345 4 C s 337 -1.566974 13 C pz 41 1.381662 2 N s 361 -1.314658 14 O s 392 1.301469 16 H s 174 1.180004 7 C py Vector 297 Occ=0.000000D+00 E= 3.515041D+00 MO Center= 8.7D-01, -3.0D-01, 1.6D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 3.629594 5 C s 336 2.025943 13 C py 172 -1.944275 7 C s 92 -1.879731 4 C px 199 1.520493 8 O s 93 1.421763 4 C py 229 1.408400 9 C pz 228 1.230318 9 C py 410 -1.226920 18 H s 420 -1.194736 19 H s Vector 298 Occ=0.000000D+00 E= 3.534710D+00 MO Center= 6.6D-01, -8.4D-02, 9.3D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.790086 13 C s 149 -2.484647 6 C s 337 2.315975 13 C pz 95 2.135213 4 C s 92 2.082060 4 C px 311 -1.956256 12 O s 91 -1.807877 4 C s 227 1.602660 9 C px 260 1.588840 10 N pz 284 1.575328 11 O s Vector 299 Occ=0.000000D+00 E= 3.551633D+00 MO Center= 7.4D-01, -2.6D-01, 1.2D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.420425 4 C s 149 -5.316327 6 C s 118 4.719684 5 C s 91 -4.572851 4 C s 172 3.061493 7 C s 119 -2.784905 5 C px 92 -2.649154 4 C px 146 2.265041 6 C px 150 1.997840 6 C px 334 -1.904765 13 C s Vector 300 Occ=0.000000D+00 E= 3.587834D+00 MO Center= 9.8D-01, 1.7D-01, 3.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.971193 6 C s 172 -3.951593 7 C s 149 -3.897198 6 C s 95 3.563899 4 C s 199 2.947977 8 O s 178 -2.290351 7 C py 253 2.281995 10 N s 231 2.034527 9 C px 41 1.966974 2 N s 201 -1.773702 8 O py Vector 301 Occ=0.000000D+00 E= 3.619596D+00 MO Center= 9.8D-01, -1.7D-01, 1.6D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.747845 6 C s 95 -4.223936 4 C s 172 3.325678 7 C s 257 -3.152137 10 N s 228 2.900189 9 C py 174 -2.810686 7 C py 226 -2.695304 9 C s 334 2.581089 13 C s 177 -2.113022 7 C px 145 -1.994424 6 C s Vector 302 Occ=0.000000D+00 E= 3.645744D+00 MO Center= 7.3D-01, 3.5D-02, 1.1D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.635508 6 C s 149 -3.056506 6 C s 146 -2.719420 6 C px 95 2.667367 4 C s 174 2.546191 7 C py 361 -2.426886 14 O s 172 -2.132102 7 C s 91 1.922639 4 C s 177 1.823192 7 C px 227 -1.758137 9 C px Vector 303 Occ=0.000000D+00 E= 3.671735D+00 MO Center= 8.7D-01, -3.8D-01, 1.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.430397 13 C s 118 -2.088361 5 C s 337 1.469817 13 C pz 172 -1.439440 7 C s 227 1.407980 9 C px 146 -1.362756 6 C px 410 -1.365897 18 H s 173 1.256375 7 C px 228 1.061904 9 C py 411 -1.007403 18 H s Vector 304 Occ=0.000000D+00 E= 3.699350D+00 MO Center= 7.1D-01, -2.3D-01, 6.8D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 2.962883 4 C px 336 -2.867625 13 C py 93 -2.830397 4 C py 334 2.800631 13 C s 118 -2.313767 5 C s 91 -2.255595 4 C s 226 2.155510 9 C s 120 2.052457 5 C py 145 -1.942244 6 C s 172 1.594462 7 C s Vector 305 Occ=0.000000D+00 E= 3.705687D+00 MO Center= 9.6D-01, -5.2D-02, 1.9D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.171863 4 C s 334 -3.158755 13 C s 335 -1.839370 13 C px 149 1.804094 6 C s 95 -1.756797 4 C s 199 -1.569615 8 O s 118 -1.554296 5 C s 226 1.421541 9 C s 228 -1.365786 9 C py 229 -1.255307 9 C pz Vector 306 Occ=0.000000D+00 E= 3.725981D+00 MO Center= 6.1D-01, -4.1D-01, -3.9D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.432284 6 C s 118 -6.605234 5 C s 120 -3.752670 5 C py 226 -3.307024 9 C s 93 2.740700 4 C py 149 -2.483638 6 C s 41 2.428752 2 N s 146 -2.315738 6 C px 336 1.944813 13 C py 228 1.855020 9 C py Vector 307 Occ=0.000000D+00 E= 3.751099D+00 MO Center= 8.0D-01, -8.4D-02, 1.5D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.098332 5 C s 145 -4.893035 6 C s 226 4.052952 9 C s 334 -2.481148 13 C s 172 -2.467458 7 C s 93 2.029333 4 C py 92 -1.806862 4 C px 227 1.774122 9 C px 174 -1.416958 7 C py 146 1.402105 6 C px Vector 308 Occ=0.000000D+00 E= 3.759354D+00 MO Center= 4.5D-01, -1.5D-02, 2.0D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 3.839495 5 C s 334 -3.787796 13 C s 410 2.522333 18 H s 336 2.439194 13 C py 92 -2.086338 4 C px 145 -1.788007 6 C s 91 1.734875 4 C s 93 1.457705 4 C py 229 1.423525 9 C pz 41 -1.345949 2 N s Vector 309 Occ=0.000000D+00 E= 3.773979D+00 MO Center= 5.6D-01, -2.2D-01, -1.6D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 7.177611 4 C s 334 -6.866378 13 C s 118 -5.808054 5 C s 226 4.804458 9 C s 95 -4.153962 4 C s 149 3.714408 6 C s 337 -3.380969 13 C pz 172 3.284119 7 C s 145 -2.995996 6 C s 257 2.809727 10 N s Vector 310 Occ=0.000000D+00 E= 3.795099D+00 MO Center= 3.6D-01, -2.6D-01, -1.1D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 4.320104 9 C s 145 3.700401 6 C s 334 -3.363085 13 C s 337 -3.363675 13 C pz 172 -3.235678 7 C s 410 2.777860 18 H s 361 -2.252273 14 O s 174 1.923397 7 C py 333 -1.571495 13 C pz 411 1.506711 18 H s Vector 311 Occ=0.000000D+00 E= 3.816159D+00 MO Center= 5.4D-01, -7.4D-01, -9.9D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.803922 7 C s 226 -2.874352 9 C s 334 2.440334 13 C s 145 -2.382500 6 C s 95 2.246463 4 C s 149 -2.207016 6 C s 227 -1.991564 9 C px 228 1.806086 9 C py 118 -1.680638 5 C s 174 -1.531740 7 C py Vector 312 Occ=0.000000D+00 E= 3.833009D+00 MO Center= 2.2D-01, -2.5D-01, -1.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.679405 4 C s 226 -5.388708 9 C s 336 4.003679 13 C py 149 -3.188619 6 C s 95 2.679926 4 C s 41 -2.372568 2 N s 228 2.170190 9 C py 68 2.143411 3 O s 178 -2.035617 7 C py 93 1.842667 4 C py Vector 313 Occ=0.000000D+00 E= 3.845768D+00 MO Center= 8.5D-01, -6.3D-01, 6.7D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.833676 4 C s 226 -3.376952 9 C s 147 2.450651 6 C py 119 2.056039 5 C px 92 1.812284 4 C px 174 1.816949 7 C py 257 1.592283 10 N s 336 1.543092 13 C py 14 1.317540 1 O s 39 1.272107 2 N py Vector 314 Occ=0.000000D+00 E= 3.871115D+00 MO Center= 4.4D-01, 7.0D-02, 1.1D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -3.598021 13 C s 91 3.284727 4 C s 172 -2.918096 7 C s 147 1.491424 6 C py 258 1.373544 10 N px 174 1.331819 7 C py 256 1.240855 10 N pz 150 -1.233575 6 C px 336 1.194927 13 C py 95 -1.161651 4 C s Vector 315 Occ=0.000000D+00 E= 3.889643D+00 MO Center= 6.5D-01, 8.5D-01, 3.3D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 6.676913 9 C s 118 -4.302610 5 C s 172 -4.013069 7 C s 145 3.063676 6 C s 92 2.709180 4 C px 410 2.683257 18 H s 173 2.170139 7 C px 334 -2.138026 13 C s 253 -1.584587 10 N s 336 -1.541851 13 C py Vector 316 Occ=0.000000D+00 E= 3.921739D+00 MO Center= 5.0D-01, 3.3D-01, 1.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.598467 7 C s 226 -6.833638 9 C s 145 -5.148581 6 C s 118 3.166499 5 C s 174 -3.036758 7 C py 228 2.923596 9 C py 199 2.726177 8 O s 227 -2.410601 9 C px 173 -2.304238 7 C px 253 -2.260050 10 N s Vector 317 Occ=0.000000D+00 E= 3.934114D+00 MO Center= 1.1D+00, -2.3D-02, 2.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.541896 13 C s 91 -2.194178 4 C s 226 2.137678 9 C s 390 -1.916096 16 H s 173 1.854916 7 C px 142 1.730535 6 C px 131 1.627447 5 C d -2 172 -1.609562 7 C s 93 -1.515434 4 C py 104 1.512139 4 C d -2 Vector 318 Occ=0.000000D+00 E= 3.958239D+00 MO Center= 9.1D-01, 1.9D-01, 2.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.577572 13 C s 118 6.306209 5 C s 145 -5.600822 6 C s 226 -5.079496 9 C s 91 -4.545670 4 C s 172 4.245940 7 C s 92 -2.502524 4 C px 146 2.502657 6 C px 174 -2.457218 7 C py 120 2.240755 5 C py Vector 319 Occ=0.000000D+00 E= 3.993570D+00 MO Center= 6.4D-01, -2.1D-01, 9.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.692544 4 C s 149 -3.617807 6 C s 91 -3.036198 4 C s 118 2.566787 5 C s 257 -2.153355 10 N s 233 2.084496 9 C pz 119 -1.948604 5 C px 334 1.923229 13 C s 335 1.867299 13 C px 92 -1.708749 4 C px Vector 320 Occ=0.000000D+00 E= 4.010190D+00 MO Center= 3.6D-01, 3.8D-01, 3.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.482501 6 C s 95 3.189214 4 C s 232 2.390956 9 C py 178 -2.002146 7 C py 334 -1.785342 13 C s 231 1.699804 9 C px 97 1.102014 4 C py 108 -1.072056 4 C d 2 38 -0.928107 2 N px 145 0.927199 6 C s Vector 321 Occ=0.000000D+00 E= 4.027752D+00 MO Center= 3.2D-01, 1.1D-02, -9.2D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 4.388018 9 C s 172 -3.935128 7 C s 145 3.905035 6 C s 149 -3.665666 6 C s 95 3.079393 4 C s 91 2.961559 4 C s 334 -2.853827 13 C s 162 2.681035 6 C d 2 173 2.525347 7 C px 390 -2.338487 16 H s Vector 322 Occ=0.000000D+00 E= 4.045986D+00 MO Center= -1.7D-01, -3.2D-01, -6.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.483910 6 C s 95 4.281768 4 C s 334 3.147224 13 C s 227 2.806333 9 C px 226 -2.350576 9 C s 147 -2.318194 6 C py 231 1.933428 9 C px 178 -1.787293 7 C py 119 -1.751410 5 C px 93 -1.652828 4 C py Vector 323 Occ=0.000000D+00 E= 4.070998D+00 MO Center= -3.2D-01, 3.3D-01, -9.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 1.864039 4 C s 119 1.761080 5 C px 147 1.721517 6 C py 172 -1.282791 7 C s 233 -1.245817 9 C pz 227 1.225167 9 C px 43 -1.070028 2 N py 108 1.024587 4 C d 2 97 0.917414 4 C py 253 0.898624 10 N s Vector 324 Occ=0.000000D+00 E= 4.102532D+00 MO Center= 1.2D+00, -3.9D-01, 2.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.778476 13 C s 149 2.646243 6 C s 118 -2.493521 5 C s 227 2.360192 9 C px 95 -2.166595 4 C s 173 1.884572 7 C px 92 1.688324 4 C px 257 -1.625002 10 N s 199 -1.372076 8 O s 91 1.327281 4 C s Vector 325 Occ=0.000000D+00 E= 4.110252D+00 MO Center= 1.0D+00, -6.5D-01, 8.1D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.788758 6 C s 95 4.518219 4 C s 118 2.234482 5 C s 91 -2.025788 4 C s 227 -2.026094 9 C px 173 -2.008756 7 C px 178 -1.893887 7 C py 92 -1.694088 4 C px 177 1.579205 7 C px 172 1.323382 7 C s Vector 326 Occ=0.000000D+00 E= 4.116685D+00 MO Center= 4.3D-01, 4.5D-01, 1.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.299726 13 C s 95 2.623007 4 C s 149 -2.332297 6 C s 227 2.248901 9 C px 118 -2.106981 5 C s 239 -1.976819 9 C d -2 172 -1.877128 7 C s 145 1.836831 6 C s 173 1.815786 7 C px 147 -1.642619 6 C py Vector 327 Occ=0.000000D+00 E= 4.136878D+00 MO Center= 1.2D+00, -1.4D-01, 2.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.909246 6 C s 95 -4.313051 4 C s 172 2.361316 7 C s 334 2.335663 13 C s 91 -2.247995 4 C s 231 -2.243394 9 C px 145 -2.164722 6 C s 226 -1.938506 9 C s 119 -1.778490 5 C px 178 1.745551 7 C py Vector 328 Occ=0.000000D+00 E= 4.151960D+00 MO Center= 6.2D-01, -3.8D-01, 4.7D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.649667 6 C s 95 -4.067178 4 C s 172 -2.474688 7 C s 41 -2.050184 2 N s 91 2.039377 4 C s 177 -1.921353 7 C px 390 1.691391 16 H s 145 1.635252 6 C s 340 -1.562850 13 C py 162 -1.419919 6 C d 2 Vector 329 Occ=0.000000D+00 E= 4.167173D+00 MO Center= 1.4D+00, -1.3D+00, 1.4D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.776119 7 C s 93 1.532062 4 C py 336 1.450895 13 C py 91 -1.183437 4 C s 119 -1.156824 5 C px 239 -1.064889 9 C d -2 226 -0.990678 9 C s 37 0.890019 2 N s 147 -0.888220 6 C py 146 0.845234 6 C px Vector 330 Occ=0.000000D+00 E= 4.195361D+00 MO Center= 7.5D-01, 4.6D-01, 3.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.933318 6 C s 95 4.625176 4 C s 91 -2.725474 4 C s 226 -2.707749 9 C s 231 2.188881 9 C px 178 -2.159817 7 C py 118 2.084010 5 C s 37 1.949354 2 N s 380 -1.725209 15 H s 337 1.641782 13 C pz Vector 331 Occ=0.000000D+00 E= 4.226764D+00 MO Center= 6.2D-02, 2.1D-01, -3.5D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.872819 4 C s 149 3.231926 6 C s 172 2.910293 7 C s 95 -2.685778 4 C s 118 -2.331809 5 C s 227 -2.158462 9 C px 334 -1.936973 13 C s 93 1.512114 4 C py 173 -1.487509 7 C px 145 1.401814 6 C s Vector 332 Occ=0.000000D+00 E= 4.278720D+00 MO Center= 1.2D+00, 1.5D-01, 3.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.333320 9 C s 257 -1.854968 10 N s 145 -1.726923 6 C s 172 -1.697616 7 C s 173 1.391427 7 C px 95 -1.229623 4 C s 149 1.153285 6 C s 231 -1.065294 9 C px 178 1.024479 7 C py 108 1.009758 4 C d 2 Vector 333 Occ=0.000000D+00 E= 4.295059D+00 MO Center= 2.5D-02, 1.4D-01, -3.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.356617 7 C s 226 -5.187738 9 C s 334 3.533600 13 C s 91 -3.427106 4 C s 41 3.128034 2 N s 335 3.021612 13 C px 145 -2.759009 6 C s 380 2.439286 15 H s 37 -2.067061 2 N s 199 -2.054241 8 O s Vector 334 Occ=0.000000D+00 E= 4.349558D+00 MO Center= 1.1D+00, 2.5D-01, 2.7D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.090025 6 C s 227 -2.045368 9 C px 172 1.925493 7 C s 336 -1.894178 13 C py 95 -1.810956 4 C s 226 -1.729106 9 C s 401 1.691219 17 H s 104 1.643479 4 C d -2 173 -1.471016 7 C px 131 1.453923 5 C d -2 Vector 335 Occ=0.000000D+00 E= 4.374593D+00 MO Center= 7.0D-01, -1.5D-01, 1.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.743164 6 C s 172 -7.587806 7 C s 334 -6.544081 13 C s 226 6.253388 9 C s 118 -6.027089 5 C s 91 4.475954 4 C s 174 3.838020 7 C py 228 -3.466328 9 C py 146 -3.285009 6 C px 120 -2.734587 5 C py Vector 336 Occ=0.000000D+00 E= 4.393720D+00 MO Center= 2.5D-01, 7.3D-01, -9.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.777974 6 C s 118 -3.313249 5 C s 390 -2.805541 16 H s 162 2.694890 6 C d 2 91 2.369983 4 C s 95 2.290284 4 C s 149 -2.247803 6 C s 185 -2.168377 7 C d -2 380 1.996188 15 H s 93 1.715481 4 C py Vector 337 Occ=0.000000D+00 E= 4.420296D+00 MO Center= -6.5D-01, 3.7D-01, -1.1D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -4.023937 13 C s 226 3.901468 9 C s 149 -3.446235 6 C s 95 2.989469 4 C s 421 -2.210812 19 H s 365 1.990426 14 O s 91 1.947071 4 C s 147 -1.833951 6 C py 390 1.769749 16 H s 173 1.632502 7 C px Vector 338 Occ=0.000000D+00 E= 4.442068D+00 MO Center= 3.5D-01, -7.0D-01, 1.3D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.483002 7 C s 118 7.435068 5 C s 91 -6.673778 4 C s 226 -5.304977 9 C s 145 -4.827258 6 C s 119 -3.440291 5 C px 92 -3.150699 4 C px 149 3.034777 6 C s 95 -2.954535 4 C s 337 2.619287 13 C pz Vector 339 Occ=0.000000D+00 E= 4.463044D+00 MO Center= 1.2D+00, -2.2D-01, 9.5D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 173 6.132874 7 C px 226 5.821333 9 C s 147 -5.241214 6 C py 91 -4.578773 4 C s 227 3.950246 9 C px 119 -3.869906 5 C px 174 -3.420428 7 C py 145 -3.014319 6 C s 92 -2.589715 4 C px 365 -1.831133 14 O s Vector 340 Occ=0.000000D+00 E= 4.475991D+00 MO Center= -9.4D-01, 2.7D-01, -5.3D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 6.684086 13 C py 91 6.339091 4 C s 95 -5.357701 4 C s 149 5.183514 6 C s 93 4.413963 4 C py 335 -3.237437 13 C px 334 -2.708620 13 C s 227 2.435881 9 C px 178 2.060351 7 C py 120 -1.811454 5 C py Vector 341 Occ=0.000000D+00 E= 4.523611D+00 MO Center= 1.2D+00, -5.0D-02, 3.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 7.378129 5 C s 145 -6.550699 6 C s 226 -4.883011 9 C s 147 4.147297 6 C py 172 4.165663 7 C s 173 -3.944764 7 C px 334 3.709096 13 C s 120 3.501799 5 C py 93 -3.188953 4 C py 227 -2.986438 9 C px Vector 342 Occ=0.000000D+00 E= 4.605239D+00 MO Center= -4.9D-01, 1.8D+00, 6.9D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 3.153420 9 C px 91 3.108096 4 C s 336 3.097098 13 C py 173 2.527180 7 C px 172 -2.404795 7 C s 257 1.901614 10 N s 311 -1.881342 12 O s 252 1.573133 10 N pz 260 1.527481 10 N pz 258 1.398967 10 N px Vector 343 Occ=0.000000D+00 E= 4.635090D+00 MO Center= -1.4D-01, -2.1D+00, -4.6D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 119 3.422108 5 C px 334 3.271837 13 C s 92 2.900063 4 C px 149 2.661989 6 C s 95 -2.552217 4 C s 14 -2.431360 1 O s 93 -2.336503 4 C py 42 2.058129 2 N px 147 1.980911 6 C py 68 1.743769 3 O s Vector 344 Occ=0.000000D+00 E= 4.704470D+00 MO Center= 3.4D-02, -3.1D-01, 3.7D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.199900 6 C s 95 2.916217 4 C s 149 -2.894676 6 C s 390 -2.202355 16 H s 231 1.779529 9 C px 334 -1.708208 13 C s 162 1.520082 6 C d 2 42 -1.361694 2 N px 14 1.333741 1 O s 142 1.217830 6 C px Vector 345 Occ=0.000000D+00 E= 4.762068D+00 MO Center= 7.2D-01, -7.0D-01, 5.5D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.851054 5 C s 149 -5.508461 6 C s 95 5.360536 4 C s 145 -4.165681 6 C s 91 -3.897017 4 C s 380 -3.608724 15 H s 178 -2.601222 7 C py 131 -2.197898 5 C d -2 174 -2.179395 7 C py 135 -1.895634 5 C d 2 Vector 346 Occ=0.000000D+00 E= 4.887075D+00 MO Center= -3.6D-01, 1.1D+00, 4.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 5.740011 9 C s 253 -3.586959 10 N s 91 -1.529815 4 C s 173 1.527646 7 C px 172 -1.476958 7 C s 224 1.376974 9 C py 149 -1.329995 6 C s 37 1.319048 2 N s 177 1.256924 7 C px 95 1.244045 4 C s Vector 347 Occ=0.000000D+00 E= 4.905202D+00 MO Center= 1.6D-01, -1.4D+00, -2.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.037447 4 C s 95 -3.682575 4 C s 37 -3.658936 2 N s 149 3.519052 6 C s 226 3.247608 9 C s 145 -2.376752 6 C s 150 -2.288323 6 C px 334 -2.254788 13 C s 118 -1.997754 5 C s 231 -1.748413 9 C px Vector 348 Occ=0.000000D+00 E= 5.039022D+00 MO Center= -3.4D-02, -1.5D+00, -2.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 2.152367 7 C s 91 -1.909078 4 C s 37 1.834056 2 N s 145 -1.664119 6 C s 95 -1.652435 4 C s 226 -1.066576 9 C s 174 -1.058212 7 C py 149 1.018528 6 C s 124 0.935138 5 C py 147 -0.890784 6 C py Vector 349 Occ=0.000000D+00 E= 5.057065D+00 MO Center= -1.9D-01, 3.2D-01, 3.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 2.641715 7 C s 145 -2.339309 6 C s 226 -2.309721 9 C s 334 2.071692 13 C s 228 1.245577 9 C py 120 1.038846 5 C py 227 -1.000797 9 C px 93 -0.827427 4 C py 335 0.824652 13 C px 91 -0.766454 4 C s Vector 350 Occ=0.000000D+00 E= 5.064274D+00 MO Center= -1.7D-01, 7.7D-02, 2.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.635659 6 C s 226 2.824875 9 C s 118 -2.036346 5 C s 334 -1.947423 13 C s 149 1.616101 6 C s 174 1.577191 7 C py 253 -1.485420 10 N s 120 -1.292490 5 C py 95 -1.267769 4 C s 337 -1.247174 13 C pz Vector 351 Occ=0.000000D+00 E= 5.080922D+00 MO Center= -5.0D-01, -2.0D+00, -5.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -1.699900 6 C s 92 1.683579 4 C px 118 -1.556157 5 C s 119 1.533831 5 C px 226 -1.384268 9 C s 95 1.197956 4 C s 93 -1.145378 4 C py 147 0.972626 6 C py 46 0.924508 2 N d -1 173 -0.920247 7 C px Vector 352 Occ=0.000000D+00 E= 5.124218D+00 MO Center= -4.4D-01, 1.5D+00, 6.1D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.663102 13 C s 91 -2.546573 4 C s 95 2.343963 4 C s 149 -2.136737 6 C s 227 1.947462 9 C px 145 -1.783846 6 C s 228 1.747626 9 C py 172 -1.469039 7 C s 174 -1.460813 7 C py 257 -1.437911 10 N s Vector 353 Occ=0.000000D+00 E= 5.184449D+00 MO Center= 5.8D-01, 1.8D+00, 1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.602378 13 C s 227 2.023074 9 C px 145 -1.922267 6 C s 95 -1.895636 4 C s 149 1.847353 6 C s 173 1.774520 7 C px 91 -1.739030 4 C s 174 -1.441697 7 C py 179 1.239566 7 C pz 147 -1.072901 6 C py Vector 354 Occ=0.000000D+00 E= 5.211058D+00 MO Center= 1.1D-01, -6.1D-01, 1.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.566765 9 C s 118 -2.209336 5 C s 336 -1.761218 13 C py 124 1.671174 5 C py 311 -1.600940 12 O s 260 1.419663 10 N pz 284 1.415974 11 O s 233 -1.336310 9 C pz 14 -1.283216 1 O s 145 1.174460 6 C s Vector 355 Occ=0.000000D+00 E= 5.225071D+00 MO Center= -2.8D-01, -1.2D+00, -1.7D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.090271 4 C s 149 -3.073885 6 C s 311 1.524312 12 O s 284 -1.474848 11 O s 231 1.350231 9 C px 260 -1.187855 10 N pz 176 1.143977 7 C s 233 1.102858 9 C pz 258 -1.102518 10 N px 150 1.043857 6 C px Vector 356 Occ=0.000000D+00 E= 5.227301D+00 MO Center= -3.5D-01, -1.4D+00, -3.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.227274 1 O s 43 1.773963 2 N py 68 -1.691506 3 O s 284 1.611050 11 O s 311 -1.603804 12 O s 91 -1.411532 4 C s 42 -1.319475 2 N px 97 -1.301753 4 C py 118 1.224624 5 C s 260 1.220754 10 N pz Vector 357 Occ=0.000000D+00 E= 5.232260D+00 MO Center= 1.8D-01, 9.4D-01, 6.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 2.394720 13 C py 257 1.773154 10 N s 92 -1.484094 4 C px 229 1.414729 9 C pz 311 -1.393165 12 O s 228 1.319168 9 C py 233 -1.220679 9 C pz 332 1.117677 13 C py 91 1.087144 4 C s 41 -1.050954 2 N s Vector 358 Occ=0.000000D+00 E= 5.237880D+00 MO Center= -7.0D-01, 4.1D-01, 1.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 1.906661 11 O s 232 1.831713 9 C py 95 1.592838 4 C s 68 1.576350 3 O s 149 -1.492204 6 C s 258 1.402957 10 N px 178 -1.372246 7 C py 42 1.282739 2 N px 91 1.255492 4 C s 334 -1.175767 13 C s Vector 359 Occ=0.000000D+00 E= 5.246222D+00 MO Center= -1.4D+00, -1.4D+00, -5.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 1.317787 11 O s 63 -1.131751 3 O pz 258 1.062326 10 N px 257 -1.013788 10 N s 232 0.980224 9 C py 59 0.910684 3 O pz 44 0.872447 2 N pz 67 0.853749 3 O pz 92 0.846494 4 C px 172 -0.776289 7 C s Vector 360 Occ=0.000000D+00 E= 5.256532D+00 MO Center= -6.3D-01, 3.5D-01, 6.7D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.092044 6 C s 257 -1.819912 10 N s 68 -1.804003 3 O s 95 -1.754215 4 C s 311 1.751792 12 O s 253 1.574531 10 N s 42 -1.461370 2 N px 41 1.350829 2 N s 260 -1.337439 10 N pz 231 -1.273095 9 C px Vector 361 Occ=0.000000D+00 E= 5.271727D+00 MO Center= -2.4D-01, 1.1D+00, 9.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.180948 3 O s 42 1.946307 2 N px 95 -1.921185 4 C s 149 1.778828 6 C s 14 -1.590012 1 O s 334 1.596393 13 C s 150 -1.537601 6 C px 227 1.540335 9 C px 340 -1.379615 13 C py 231 -1.177680 9 C px Vector 362 Occ=0.000000D+00 E= 5.289429D+00 MO Center= 1.6D-01, -1.5D+00, -2.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.303039 6 C s 95 5.156320 4 C s 177 2.320344 7 C px 43 -2.261109 2 N py 14 -2.062840 1 O s 91 1.869668 4 C s 257 -1.614845 10 N s 178 -1.601062 7 C py 232 1.494975 9 C py 37 -1.393749 2 N s Vector 363 Occ=0.000000D+00 E= 5.293453D+00 MO Center= -6.5D-01, 1.2D+00, 3.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.465582 4 C s 149 -3.010765 6 C s 340 2.586649 13 C py 284 2.463284 11 O s 257 -2.259977 10 N s 14 2.040996 1 O s 42 -1.617708 2 N px 118 -1.589390 5 C s 258 1.562838 10 N px 177 1.527243 7 C px Vector 364 Occ=0.000000D+00 E= 5.320202D+00 MO Center= -4.2D-01, -8.1D-01, -2.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -3.361231 9 C s 41 3.265277 2 N s 334 1.932544 13 C s 380 1.893719 15 H s 149 -1.882933 6 C s 37 -1.826062 2 N s 104 1.810261 4 C d -2 68 -1.786383 3 O s 95 1.475325 4 C s 93 -1.423637 4 C py Vector 365 Occ=0.000000D+00 E= 5.345576D+00 MO Center= -2.8D-01, -4.7D-01, -2.2D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -2.682265 9 C s 149 2.606668 6 C s 95 -2.332846 4 C s 118 2.213463 5 C s 91 -2.112024 4 C s 145 -1.865454 6 C s 172 1.742663 7 C s 162 -1.472328 6 C d 2 334 1.458983 13 C s 231 -1.357562 9 C px Vector 366 Occ=0.000000D+00 E= 5.393175D+00 MO Center= 1.5D-01, -1.1D-01, -8.4D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.954253 2 N s 143 -1.898910 6 C py 115 -1.857208 5 C px 88 -1.668537 4 C px 91 -1.644727 4 C s 169 1.496093 7 C px 257 -1.494479 10 N s 68 -1.447337 3 O s 226 1.378323 9 C s 145 -1.362351 6 C s Vector 367 Occ=0.000000D+00 E= 5.411000D+00 MO Center= -7.5D-01, 1.9D-01, -1.3D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 2.847460 13 C py 68 2.178135 3 O s 227 2.046599 9 C px 340 -2.001926 13 C py 41 -1.923872 2 N s 172 -1.783719 7 C s 42 1.690731 2 N px 233 1.445079 9 C pz 232 1.360125 9 C py 365 1.286603 14 O s Vector 368 Occ=0.000000D+00 E= 5.606114D+00 MO Center= -9.2D-01, 1.5D+00, 8.8D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.618123 10 N s 149 -3.283662 6 C s 95 2.801362 4 C s 231 2.307839 9 C px 41 -1.992204 2 N s 334 1.630798 13 C s 307 1.558717 12 O s 227 1.497212 9 C px 311 -1.494210 12 O s 178 -1.481050 7 C py Vector 369 Occ=0.000000D+00 E= 5.616530D+00 MO Center= -3.9D-01, 1.8D+00, 9.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.660131 5 C s 280 -1.508695 11 O s 267 -1.367885 10 N d -1 255 1.287724 10 N py 269 -1.277585 10 N d 1 334 1.241653 13 C s 145 -1.186256 6 C s 223 -1.142257 9 C px 91 -1.021664 4 C s 270 1.016751 10 N d 2 Vector 370 Occ=0.000000D+00 E= 5.650162D+00 MO Center= -7.9D-01, -2.3D+00, -6.8D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.329428 2 N s 93 2.286989 4 C py 39 2.188720 2 N py 50 2.000134 2 N d -2 334 -1.822492 13 C s 97 1.582724 4 C py 149 -1.587822 6 C s 38 1.532148 2 N px 104 -1.484009 4 C d -2 64 1.298561 3 O s Vector 371 Occ=0.000000D+00 E= 5.704186D+00 MO Center= -7.3D-01, -2.8D-01, -8.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.818706 13 C s 91 -1.939716 4 C s 365 -1.596326 14 O s 341 -1.543134 13 C pz 54 1.491966 2 N d 2 226 -1.492955 9 C s 14 -1.348871 1 O s 257 1.302162 10 N s 108 1.248699 4 C d 2 68 1.207884 3 O s Vector 372 Occ=0.000000D+00 E= 5.722474D+00 MO Center= -7.4D-01, -1.0D+00, -8.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.386180 9 C s 149 -2.136583 6 C s 95 2.040682 4 C s 54 1.814446 2 N d 2 361 -1.548396 14 O s 108 1.460370 4 C d 2 334 1.288229 13 C s 340 1.211837 13 C py 104 1.193886 4 C d -2 37 -1.104502 2 N s Vector 373 Occ=0.000000D+00 E= 5.820060D+00 MO Center= 1.9D+00, 1.6D+00, 9.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 3.939866 8 O s 227 2.472064 9 C px 95 -2.332628 4 C s 172 -2.302817 7 C s 173 2.308143 7 C px 257 2.291469 10 N s 334 2.290724 13 C s 149 2.169086 6 C s 91 -2.049700 4 C s 197 -1.810465 8 O py Vector 374 Occ=0.000000D+00 E= 6.148606D+00 MO Center= -7.6D-01, 1.8D+00, 6.1D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.374975 10 N s 253 -2.840961 10 N s 280 1.849688 11 O s 307 1.633651 12 O s 311 -1.598243 12 O s 284 -1.343610 11 O s 226 1.179009 9 C s 251 -1.120426 10 N py 37 -1.045048 2 N s 306 -1.017520 12 O pz Vector 375 Occ=0.000000D+00 E= 6.188379D+00 MO Center= -8.5D-01, -1.1D+00, -9.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.836132 4 C s 149 -3.667137 6 C s 91 -3.383386 4 C s 41 -2.836825 2 N s 37 2.582885 2 N s 336 -2.148787 13 C py 64 -1.722555 3 O s 10 -1.584871 1 O s 14 1.582198 1 O s 340 1.546452 13 C py Vector 376 Occ=0.000000D+00 E= 6.222306D+00 MO Center= -8.0D-01, -7.1D-01, -1.3D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 -2.001031 2 N s 37 1.844039 2 N s 336 1.612488 13 C py 95 1.381002 4 C s 420 -1.365076 19 H s 149 -1.276465 6 C s 64 -1.256141 3 O s 10 -1.236348 1 O s 104 1.201041 4 C d -2 359 1.205991 14 O py Vector 377 Occ=0.000000D+00 E= 6.336845D+00 MO Center= 2.0D+00, 1.6D+00, 9.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.002454 6 C s 95 -2.715362 4 C s 196 1.925020 8 O px 185 1.676632 7 C d -2 162 -1.490879 6 C d 2 227 1.440347 9 C px 177 -1.419838 7 C px 390 1.401602 16 H s 172 -1.252539 7 C s 257 -1.174433 10 N s Vector 378 Occ=0.000000D+00 E= 6.486913D+00 MO Center= -7.9D-01, 2.4D+00, 1.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 3.098623 12 O s 280 -2.682091 11 O s 311 -2.388509 12 O s 252 -1.997901 10 N pz 284 1.977823 11 O s 260 1.623442 10 N pz 149 -1.612139 6 C s 256 -1.606631 10 N pz 95 1.561745 4 C s 306 -1.442909 12 O pz Vector 379 Occ=0.000000D+00 E= 6.501964D+00 MO Center= -9.7D-01, -2.8D+00, -7.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -3.076288 3 O s 10 2.906249 1 O s 14 -2.359362 1 O s 68 2.217675 3 O s 34 -1.989983 2 N px 38 -1.782497 2 N px 42 1.781998 2 N px 334 1.579899 13 C s 61 -1.478512 3 O px 118 -1.389162 5 C s Vector 380 Occ=0.000000D+00 E= 6.936677D+00 MO Center= -6.5D-01, -2.8D+00, -7.5D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.925010 2 N s 21 -0.798927 1 O d 1 95 -0.774365 4 C s 149 0.757107 6 C s 93 0.572404 4 C py 73 -0.538534 3 O d -1 145 0.523975 6 C s 178 0.472975 7 C py 335 -0.407030 13 C px 26 0.392690 1 O d 1 Vector 381 Occ=0.000000D+00 E= 6.942858D+00 MO Center= -5.3D-01, 2.2D+00, 1.5D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -1.120768 6 C s 95 1.029148 4 C s 319 0.830183 12 O d 2 91 0.778764 4 C s 226 -0.704344 9 C s 336 0.552664 13 C py 253 0.535078 10 N s 177 0.453804 7 C px 178 -0.452015 7 C py 228 -0.426317 9 C py Vector 382 Occ=0.000000D+00 E= 6.970028D+00 MO Center= -1.4D+00, -2.4D+00, -7.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.502783 6 C s 95 -1.183494 4 C s 92 0.943770 4 C px 334 0.938165 13 C s 73 -0.850962 3 O d -1 231 -0.762045 9 C px 93 -0.730779 4 C py 178 0.704466 7 C py 232 -0.598763 9 C py 336 -0.535711 13 C py Vector 383 Occ=0.000000D+00 E= 6.993489D+00 MO Center= -5.5D-01, 2.1D+00, 1.6D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.160707 10 N s 280 1.052660 11 O s 149 -1.042281 6 C s 315 0.905974 12 O d -2 145 -0.835106 6 C s 95 0.814181 4 C s 256 0.813685 10 N pz 254 0.759345 10 N px 307 -0.731230 12 O s 229 -0.687423 9 C pz Vector 384 Occ=0.000000D+00 E= 6.996185D+00 MO Center= -1.2D+00, 2.1D+00, 4.9D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.866669 10 N s 227 1.735962 9 C px 336 1.382364 13 C py 172 -1.177775 7 C s 173 0.949772 7 C px 149 -0.861039 6 C s 92 -0.856302 4 C px 91 0.780679 4 C s 93 0.671759 4 C py 335 -0.673477 13 C px Vector 385 Occ=0.000000D+00 E= 7.013555D+00 MO Center= -8.1D-01, -1.8D+00, -5.9D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.296402 2 N s 149 -1.041758 6 C s 95 0.808698 4 C s 118 0.807356 5 C s 334 -0.754237 13 C s 93 0.623455 4 C py 227 0.585623 9 C px 20 0.570112 1 O d 0 172 -0.570006 7 C s 256 -0.563100 10 N pz Vector 386 Occ=0.000000D+00 E= 7.037726D+00 MO Center= -5.2D-01, 4.2D-01, -6.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -1.913330 6 C s 95 1.803600 4 C s 93 -1.464955 4 C py 336 -1.436135 13 C py 118 -1.412922 5 C s 38 -1.009934 2 N px 64 -0.917840 3 O s 145 0.832885 6 C s 92 0.797806 4 C px 231 0.781063 9 C px Vector 387 Occ=0.000000D+00 E= 7.047300D+00 MO Center= -1.4D+00, -1.3D+00, -5.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 2.086942 13 C py 118 -1.609667 5 C s 91 1.542726 4 C s 227 1.544517 9 C px 172 -1.396736 7 C s 145 1.185836 6 C s 10 1.147657 1 O s 93 0.994521 4 C py 120 -0.998461 5 C py 173 0.945738 7 C px Vector 388 Occ=0.000000D+00 E= 7.055709D+00 MO Center= 1.6D+00, 1.7D+00, 8.0D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.305686 7 C s 145 -1.138823 6 C s 118 1.079597 5 C s 226 -0.751574 9 C s 257 -0.702027 10 N s 210 0.692789 8 O d 1 174 -0.676977 7 C py 208 0.627890 8 O d -1 307 -0.594649 12 O s 256 0.585681 10 N pz Vector 389 Occ=0.000000D+00 E= 7.118784D+00 MO Center= 1.7D+00, 1.7D+00, 8.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -1.363700 6 C s 95 1.317041 4 C s 253 -0.762362 10 N s 208 0.732734 8 O d -1 232 0.724577 9 C py 228 0.714198 9 C py 178 -0.682095 7 C py 335 0.595042 13 C px 209 0.577948 8 O d 0 227 -0.507878 9 C px Vector 390 Occ=0.000000D+00 E= 7.125152D+00 MO Center= -8.7D-01, -2.5D+00, -7.8D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -1.503450 13 C s 91 1.399370 4 C s 149 -0.936509 6 C s 95 0.809887 4 C s 172 -0.728858 7 C s 19 -0.689822 1 O d -1 75 -0.684199 3 O d 1 93 0.558839 4 C py 24 0.502263 1 O d -1 80 0.497434 3 O d 1 Vector 391 Occ=0.000000D+00 E= 7.142594D+00 MO Center= -8.2D-01, 2.0D+00, 7.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.500991 9 C s 336 -1.432142 13 C py 334 -1.344198 13 C s 337 -0.755389 13 C pz 91 -0.732919 4 C s 228 -0.658522 9 C py 292 0.625457 11 O d 2 410 0.581821 18 H s 172 -0.547736 7 C s 229 -0.501347 9 C pz Vector 392 Occ=0.000000D+00 E= 7.156290D+00 MO Center= -8.0D-01, -2.2D-02, -1.2D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 373 0.857219 14 O d 2 92 0.791992 4 C px 119 0.588452 5 C px 284 0.573470 11 O s 336 -0.559393 13 C py 378 -0.559727 14 O d 2 118 -0.513177 5 C s 351 0.485092 13 C d 2 228 -0.445764 9 C py 75 -0.417512 3 O d 1 Vector 393 Occ=0.000000D+00 E= 7.171287D+00 MO Center= -9.7D-01, -1.7D+00, -7.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.190681 5 C s 334 -2.101773 13 C s 92 -1.943471 4 C px 93 1.406669 4 C py 119 -1.190534 5 C px 336 0.958557 13 C py 94 -0.769799 4 C pz 75 -0.631044 3 O d 1 39 -0.593374 2 N py 172 0.578480 7 C s Vector 394 Occ=0.000000D+00 E= 7.172874D+00 MO Center= -1.0D+00, 2.0D+00, 6.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 2.514378 9 C px 334 1.645709 13 C s 336 1.614651 13 C py 172 -1.509925 7 C s 173 1.343068 7 C px 174 -1.247705 7 C py 229 1.162473 9 C pz 228 1.114796 9 C py 337 0.928220 13 C pz 145 -0.854229 6 C s Vector 395 Occ=0.000000D+00 E= 7.216885D+00 MO Center= -1.0D+00, 2.4D-01, -1.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 0.924345 9 C s 334 -0.809678 13 C s 256 -0.692857 10 N pz 38 0.540281 2 N px 92 -0.541660 4 C px 307 0.540649 12 O s 93 0.530655 4 C py 39 -0.483950 2 N py 72 -0.481694 3 O d -2 335 -0.466626 13 C px Vector 396 Occ=0.000000D+00 E= 7.245871D+00 MO Center= -8.9D-01, -5.2D-01, -6.3D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.539675 5 C s 172 1.540022 7 C s 334 -1.026608 13 C s 145 -0.955610 6 C s 92 -0.932408 4 C px 149 0.829819 6 C s 95 -0.771345 4 C s 284 -0.687695 11 O s 119 -0.678371 5 C px 227 -0.634620 9 C px Vector 397 Occ=0.000000D+00 E= 7.290312D+00 MO Center= -2.2D-01, -1.1D-01, -8.5D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.382328 7 C s 226 -2.390465 9 C s 336 2.065798 13 C py 145 -1.713746 6 C s 228 1.447199 9 C py 118 1.265050 5 C s 284 -1.189418 11 O s 199 -1.181219 8 O s 149 1.044303 6 C s 335 1.021422 13 C px Vector 398 Occ=0.000000D+00 E= 7.314854D+00 MO Center= 4.4D-01, 1.0D+00, 1.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.264029 7 C s 199 -2.429808 8 O s 145 -2.306772 6 C s 149 2.054112 6 C s 226 1.626961 9 C s 95 -1.570682 4 C s 336 -1.443475 13 C py 201 1.326889 8 O py 178 1.274296 7 C py 203 -1.070471 8 O s Vector 399 Occ=0.000000D+00 E= 7.320470D+00 MO Center= 2.4D-01, 1.3D+00, 3.8D-03, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.734001 7 C s 226 -2.252550 9 C s 199 -2.048276 8 O s 145 -1.728214 6 C s 118 1.656562 5 C s 203 -1.258345 8 O s 201 1.192062 8 O py 257 1.171940 10 N s 92 -1.147838 4 C px 365 1.087909 14 O s Vector 400 Occ=0.000000D+00 E= 7.365719D+00 MO Center= -9.2D-01, 1.6D+00, -1.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.347699 9 C s 253 -2.063767 10 N s 172 -1.919039 7 C s 257 -1.544308 10 N s 91 -1.530219 4 C s 361 1.310455 14 O s 173 1.171585 7 C px 284 1.147067 11 O s 365 1.128529 14 O s 227 1.113786 9 C px Vector 401 Occ=0.000000D+00 E= 7.376262D+00 MO Center= -1.1D+00, -1.9D+00, -9.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.339598 4 C s 37 -2.644264 2 N s 41 -2.498174 2 N s 336 1.977919 13 C py 39 -1.727546 2 N py 92 -1.572732 4 C px 172 -1.536291 7 C s 226 -1.247251 9 C s 95 1.103736 4 C s 199 1.078637 8 O s Vector 402 Occ=0.000000D+00 E= 7.405896D+00 MO Center= -8.4D-01, 2.3D-01, -1.5D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.024026 13 C s 361 -1.840066 14 O s 149 1.671426 6 C s 365 -1.643431 14 O s 95 -1.264838 4 C s 253 -1.119059 10 N s 227 1.040881 9 C px 364 -0.915979 14 O pz 92 -0.904083 4 C px 172 -0.897755 7 C s Vector 403 Occ=0.000000D+00 E= 7.448344D+00 MO Center= -1.9D-01, 1.2D+00, 8.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 2.220652 10 N s 37 2.198611 2 N s 311 -2.065883 12 O s 307 -1.999948 12 O s 256 1.626015 10 N pz 226 1.613155 9 C s 310 1.392156 12 O pz 260 1.348988 10 N pz 284 1.341232 11 O s 257 -1.243314 10 N s Vector 404 Occ=0.000000D+00 E= 7.456444D+00 MO Center= -1.3D-01, -1.4D+00, -3.0D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 3.518472 2 N s 14 -2.387881 1 O s 10 -2.035468 1 O s 311 1.879819 12 O s 284 -1.737125 11 O s 12 -1.298046 1 O py 43 -1.286196 2 N py 39 -1.275363 2 N py 256 -1.243401 10 N pz 68 1.217517 3 O s Vector 405 Occ=0.000000D+00 E= 7.463629D+00 MO Center= 1.1D+00, 1.9D+00, 1.1D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -2.207188 12 O s 284 2.163674 11 O s 256 1.546442 10 N pz 260 1.541813 10 N pz 226 -1.407843 9 C s 307 -1.408805 12 O s 95 1.393072 4 C s 334 1.358440 13 C s 189 -1.181657 7 C d 2 172 1.163241 7 C s Vector 406 Occ=0.000000D+00 E= 7.471745D+00 MO Center= -1.1D+00, 1.1D+00, -2.8D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 2.879443 10 N s 284 -2.736843 11 O s 14 2.427185 1 O s 280 -2.281822 11 O s 68 -2.202387 3 O s 311 2.131379 12 O s 260 -1.785523 10 N pz 42 -1.734548 2 N px 226 1.692479 9 C s 254 -1.535685 10 N px Vector 407 Occ=0.000000D+00 E= 7.476800D+00 MO Center= -1.6D+00, -1.7D+00, -6.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.345387 3 O s 37 -2.787109 2 N s 14 -2.659501 1 O s 38 2.600949 2 N px 64 2.575117 3 O s 42 2.163704 2 N px 92 -2.099018 4 C px 65 1.954444 3 O px 118 1.792173 5 C s 39 -1.325922 2 N py Vector 408 Occ=0.000000D+00 E= 7.638864D+00 MO Center= 2.2D+00, 1.9D+00, 1.0D+00, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.540968 4 C s 149 -2.516808 6 C s 145 2.183355 6 C s 400 -2.168877 17 H s 200 2.059001 8 O px 174 1.940944 7 C py 177 1.718730 7 C px 203 -1.468914 8 O s 334 -1.307536 13 C s 118 -1.122955 5 C s Vector 409 Occ=0.000000D+00 E= 7.703485D+00 MO Center= -8.6D-01, 3.0D-01, -1.9D+00, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.145315 6 C s 420 -2.126003 19 H s 365 -2.035633 14 O s 334 1.893138 13 C s 95 -1.526168 4 C s 231 -1.525152 9 C px 363 1.415193 14 O py 362 -1.197572 14 O px 364 -1.090934 14 O pz 178 1.065528 7 C py Vector 410 Occ=0.000000D+00 E= 2.396528D+01 MO Center= 1.0D+00, -4.0D-01, 1.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.260490 4 C s 149 -2.026018 6 C s 110 1.064179 5 C s 137 1.035918 6 C s 83 0.995064 4 C s 109 -0.975071 5 C s 136 -0.950168 6 C s 164 0.933347 7 C s 82 -0.911689 4 C s 41 -0.902734 2 N s Vector 411 Occ=0.000000D+00 E= 2.420725D+01 MO Center= -8.5D-02, -2.2D-01, -2.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 326 1.734758 13 C s 334 1.607765 13 C s 325 -1.573620 13 C s 83 -0.981822 4 C s 82 0.891660 4 C s 93 -0.892251 4 C py 335 0.833539 13 C px 137 0.821924 6 C s 330 -0.751973 13 C s 136 -0.747452 6 C s Vector 412 Occ=0.000000D+00 E= 2.428787D+01 MO Center= 8.8D-01, 1.6D-01, 2.6D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 164 1.468740 7 C s 163 -1.325251 7 C s 218 1.086133 9 C s 83 -1.011777 4 C s 217 -0.981726 9 C s 82 0.914849 4 C s 110 -0.780797 5 C s 168 -0.777948 7 C s 95 0.740597 4 C s 149 -0.723808 6 C s Vector 413 Occ=0.000000D+00 E= 2.432970D+01 MO Center= 6.8D-01, 2.8D-01, 2.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 1.403484 9 C s 217 -1.269036 9 C s 164 -1.236245 7 C s 163 1.115329 7 C s 83 -0.959152 4 C s 82 0.866996 4 C s 110 0.701616 5 C s 172 -0.654609 7 C s 109 -0.634490 5 C s 222 -0.605159 9 C s Vector 414 Occ=0.000000D+00 E= 2.435610D+01 MO Center= 1.5D+00, -8.5D-01, 2.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 1.543528 5 C s 137 -1.432500 6 C s 109 -1.394807 5 C s 136 1.295333 6 C s 120 0.694786 5 C py 114 -0.667785 5 C s 146 0.660340 6 C px 141 0.634059 6 C s 93 -0.517885 4 C py 203 0.512086 8 O s Vector 415 Occ=0.000000D+00 E= 2.450395D+01 MO Center= 4.6D-01, -2.0D-01, -2.7D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 326 1.252942 13 C s 149 1.154896 6 C s 325 -1.122282 13 C s 95 -1.063815 4 C s 137 -0.998524 6 C s 83 0.977385 4 C s 218 0.923786 9 C s 136 0.895644 6 C s 82 -0.876969 4 C s 334 -0.855084 13 C s Vector 416 Occ=0.000000D+00 E= 3.581521D+01 MO Center= -5.9D-01, 2.1D+00, 8.1D-01, r^2= 9.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 245 -2.301200 10 N s 244 2.150525 10 N s 228 0.629636 9 C py 257 -0.602648 10 N s 249 0.596417 10 N s 227 -0.541047 9 C px 172 0.537971 7 C s 226 0.465874 9 C s 307 -0.452477 12 O s 255 0.416356 10 N py Vector 417 Occ=0.000000D+00 E= 3.584277D+01 MO Center= -7.3D-01, -2.4D+00, -7.1D-01, r^2= 9.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 -2.303247 2 N s 28 2.150860 2 N s 41 -0.827224 2 N s 93 -0.813445 4 C py 149 0.813246 6 C s 95 -0.749044 4 C s 118 0.748484 5 C s 33 0.626261 2 N s 92 -0.552580 4 C px 37 -0.503263 2 N s Vector 418 Occ=0.000000D+00 E= 5.023271D+01 MO Center= -8.4D-01, 1.9D+00, 7.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.737652 10 N s 272 1.555714 11 O s 271 -1.490133 11 O s 299 1.464161 12 O s 298 -1.402395 12 O s 284 -0.790025 11 O s 311 -0.599118 12 O s 56 0.578944 3 O s 55 -0.554601 3 O s 191 -0.530328 8 O s Vector 419 Occ=0.000000D+00 E= 5.024613D+01 MO Center= -9.8D-01, -2.3D+00, -6.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.937956 2 N s 2 1.579637 1 O s 56 1.542376 3 O s 1 -1.512840 1 O s 55 -1.477044 3 O s 257 -0.836178 10 N s 14 -0.790693 1 O s 68 -0.737048 3 O s 299 -0.596260 12 O s 298 0.570919 12 O s Vector 420 Occ=0.000000D+00 E= 5.027331D+01 MO Center= 1.8D+00, 1.9D+00, 8.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 -2.213647 8 O s 190 2.115785 8 O s 199 -1.033694 8 O s 145 0.822317 6 C s 174 0.815819 7 C py 118 -0.759268 5 C s 272 -0.693214 11 O s 334 -0.685683 13 C s 271 0.663343 11 O s 173 0.639033 7 C px Vector 421 Occ=0.000000D+00 E= 5.031756D+01 MO Center= -5.9D-01, 1.7D+00, 3.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 299 -1.533958 12 O s 298 1.466270 12 O s 353 -1.242699 14 O s 352 1.188437 14 O s 272 1.080692 11 O s 271 -1.033042 11 O s 334 0.642689 13 C s 311 0.599224 12 O s 191 -0.564510 8 O s 284 -0.547867 11 O s Vector 422 Occ=0.000000D+00 E= 5.033854D+01 MO Center= -9.7D-01, -1.1D+00, -7.4D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 -1.314834 1 O s 1 1.256464 1 O s 56 1.180805 3 O s 55 -1.128305 3 O s 353 -1.101945 14 O s 352 1.053298 14 O s 272 -0.897493 11 O s 271 0.857484 11 O s 14 0.661720 1 O s 299 0.624972 12 O s Vector 423 Occ=0.000000D+00 E= 5.034280D+01 MO Center= -1.0D+00, -7.2D-01, -1.1D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 353 -1.584171 14 O s 352 1.514080 14 O s 56 -1.181720 3 O s 55 1.129050 3 O s 2 0.957659 1 O s 1 -0.915050 1 O s 334 0.687575 13 C s 361 -0.680151 14 O s 272 -0.649467 11 O s 271 0.620447 11 O s center of mass -------------- x = -0.02827507 y = 0.01143035 z = 0.00739595 moments of inertia (a.u.) ------------------ 3442.696324847185 -204.902924714965 -399.042197296599 -204.902924714965 1874.979508436002 -878.549982320022 -399.042197296599 -878.549982320022 3951.133767420158 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -52.000000 -52.000000 103.000000 1 1 0 0 1.914604 0.140900 0.140900 1.632805 1 0 1 0 0.348946 -0.203831 -0.203831 0.756608 1 0 0 1 0.532508 -0.194206 -0.194206 0.920921 2 2 0 0 -62.042446 -352.991822 -352.991822 643.941197 2 1 1 0 -1.522475 -49.736770 -49.736770 97.951066 2 1 0 1 1.176039 -107.316282 -107.316282 215.808604 2 0 2 0 -91.712220 -744.593811 -744.593811 1397.475402 2 0 1 1 -11.611970 -225.113152 -225.113152 438.614333 2 0 0 2 -69.739069 -210.869835 -210.869835 352.000602 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 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: 428 number of shells: 184 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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: 911 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=pbe0 formula=C6H5N2O6 charge=-1 mult=1 charge = -1.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.240294 -6.648947 -1.755346 0.006760 -0.001488 -0.002092 2 N -1.372960 -4.636939 -1.337141 -0.002688 -0.002308 -0.001107 3 O -3.697393 -4.434253 -1.420502 -0.004116 0.004241 0.002576 4 C 0.050431 -2.468497 -0.718918 0.003920 0.003625 -0.003664 5 C 2.486125 -2.764368 0.099107 -0.000701 0.003358 0.003919 6 C 3.933658 -0.745942 0.909972 0.000826 -0.006728 0.000693 7 C 2.771763 1.625613 1.143684 -0.015242 0.005428 0.000302 8 O 4.144897 3.624159 1.968269 -0.001906 -0.000172 -0.003806 9 C 0.298676 1.984601 0.455448 0.008652 0.006240 -0.009319 10 N -1.108551 3.944257 1.527290 0.006639 -0.008053 0.006778 11 O -2.912011 4.743583 0.232377 -0.000555 0.002319 -0.008284 12 O -0.640545 4.732172 3.669870 0.000135 -0.003875 0.006572 13 C -1.235479 0.025015 -0.883390 -0.002009 0.000363 0.010195 14 O -1.637833 0.542383 -3.545724 0.000558 -0.002887 -0.003926 15 H 3.272423 -4.645860 0.122716 0.000200 0.002292 0.001869 16 H 5.908828 -1.008010 1.378314 -0.000549 -0.001756 -0.000283 17 H 5.776990 2.993093 2.446729 0.001292 -0.000768 -0.000141 18 H -3.100955 -0.069574 -0.005176 0.000661 0.000361 0.000053 19 H -2.819504 1.924439 -3.579680 -0.001877 -0.000193 -0.000336 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.02 | 21.56 | ---------------------------------------- | WALL | 0.02 | 23.56 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 2 -791.75597156 -4.3D-03 0.01216 0.00251 0.04701 0.17614 446.1 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 1.24171 0.00491 2 Stretch 2 3 1.23549 0.00437 3 Stretch 2 4 1.41107 -0.00019 4 Stretch 4 5 1.36865 -0.00249 5 Stretch 4 13 1.48719 -0.00265 6 Stretch 5 6 1.38265 -0.00788 7 Stretch 5 15 1.07916 -0.00202 8 Stretch 6 7 1.40296 0.00300 9 Stretch 6 16 1.08311 -0.00037 10 Stretch 7 8 1.35532 -0.00233 11 Stretch 7 9 1.37165 -0.01216 12 Stretch 8 17 0.95997 0.00139 13 Stretch 9 10 1.39701 -0.00839 14 Stretch 9 13 1.49544 -0.00152 15 Stretch 10 11 1.24870 0.00576 16 Stretch 10 12 1.23316 0.00476 17 Stretch 13 14 1.45091 0.00375 18 Stretch 13 18 1.09224 -0.00059 19 Stretch 14 19 0.96240 0.00108 20 Bend 1 2 3 123.27448 0.00384 21 Bend 1 2 4 118.74689 -0.00222 22 Bend 2 4 5 118.88166 -0.00016 23 Bend 2 4 13 117.62661 -0.00012 24 Bend 3 2 4 117.97739 -0.00162 25 Bend 4 5 6 122.10803 -0.00012 26 Bend 4 5 15 118.18436 0.00096 27 Bend 4 13 9 109.82297 -0.00179 28 Bend 4 13 14 106.94131 -0.00079 29 Bend 4 13 18 110.36390 0.00029 30 Bend 5 4 13 123.42944 0.00026 31 Bend 5 6 7 118.39728 -0.00118 32 Bend 5 6 16 120.44600 -0.00038 33 Bend 6 5 15 119.70384 -0.00084 34 Bend 6 7 8 119.43487 -0.00070 35 Bend 6 7 9 121.23970 0.00151 36 Bend 7 6 16 121.14998 0.00157 37 Bend 7 8 17 107.20627 -0.00037 38 Bend 7 9 10 120.23773 -0.00246 39 Bend 7 9 13 123.21071 0.00147 40 Bend 8 7 9 119.27111 -0.00083 41 Bend 9 10 11 115.85171 -0.00226 42 Bend 9 10 12 121.14616 -0.00086 43 Bend 9 13 14 114.13251 0.00219 44 Bend 9 13 18 108.71453 0.00058 45 Bend 10 9 13 114.68953 0.00055 46 Bend 11 10 12 122.92257 0.00310 47 Bend 13 14 19 104.88453 0.00029 48 Bend 14 13 18 106.80814 -0.00047 49 Torsion 1 2 4 5 -18.36514 -0.00141 50 Torsion 1 2 4 13 164.40576 -0.00084 51 Torsion 2 4 5 6 -175.26788 0.00030 52 Torsion 2 4 5 15 4.02304 -0.00007 53 Torsion 2 4 13 9 165.31766 0.00021 54 Torsion 2 4 13 14 -70.34106 0.00129 55 Torsion 2 4 13 18 45.47625 0.00044 56 Torsion 3 2 4 5 161.24326 -0.00123 57 Torsion 3 2 4 13 -15.98585 -0.00066 58 Torsion 4 5 6 7 6.75651 -0.00014 59 Torsion 4 5 6 16 -174.17691 -0.00004 60 Torsion 4 13 9 7 14.87218 -0.00059 61 Torsion 4 13 9 10 -149.58314 0.00160 62 Torsion 4 13 14 19 166.19039 -0.00010 63 Torsion 5 4 13 9 -11.77502 0.00082 64 Torsion 5 4 13 14 112.56626 0.00190 65 Torsion 5 4 13 18 -131.61643 0.00106 66 Torsion 5 6 7 8 179.10334 0.00059 67 Torsion 5 6 7 9 -3.59680 0.00009 68 Torsion 6 5 4 13 1.79034 -0.00032 69 Torsion 6 7 8 17 -5.86369 -0.00001 70 Torsion 6 7 9 10 155.51291 -0.00177 71 Torsion 6 7 9 13 -8.11721 0.00005 72 Torsion 7 6 5 15 -172.52393 0.00023 73 Torsion 7 9 10 11 154.58348 -0.00187 74 Torsion 7 9 10 12 -28.56854 -0.00199 75 Torsion 7 9 13 14 -105.18762 0.00025 76 Torsion 7 9 13 18 135.71367 -0.00096 77 Torsion 8 7 6 16 0.04362 0.00051 78 Torsion 8 7 9 10 -27.18290 -0.00227 79 Torsion 8 7 9 13 169.18699 -0.00045 80 Torsion 9 7 6 16 177.34348 0.00001 81 Torsion 9 7 8 17 176.78283 0.00042 82 Torsion 9 13 14 19 -72.14708 -0.00154 83 Torsion 10 9 13 14 90.35707 0.00244 84 Torsion 10 9 13 18 -28.74165 0.00123 85 Torsion 11 10 9 13 -40.45854 -0.00334 86 Torsion 12 10 9 13 136.38944 -0.00347 87 Torsion 13 4 5 15 -178.91874 -0.00069 88 Torsion 15 5 6 16 6.54265 0.00033 89 Torsion 18 13 14 19 48.02511 0.00020 Restricting large step in mode 1 eval= 1.5D-02 step= 4.4D-01 new= 3.0D-01 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 27 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 27 5s4p2d O 6-311++G(2d,2p) 11 27 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 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: 428 number of shells: 184 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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: 911 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 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 8.52870E-07 Largest S eigenvalue : 9.18131E-06 !! The overlap matrix has 5 vectors deemed linearly dependent with eigenvalues: 8.53D-07 1.76D-06 2.49D-06 8.55D-06 9.18D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Time after variat. SCF: 451.6 Time prior to 1st pass: 451.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62248746 Stack Space remaining (MW): 62.26 62256420 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -791.7524213896 -1.72D+03 1.05D-03 3.34D-02 458.8 d= 0,ls=0.0,diis 2 -791.7585893976 -6.17D-03 1.76D-04 1.19D-03 466.1 d= 0,ls=0.0,diis 3 -791.7584077104 1.82D-04 9.67D-05 3.48D-03 473.6 d= 0,ls=0.0,diis 4 -791.7587473080 -3.40D-04 2.79D-05 1.97D-04 481.0 d= 0,ls=0.0,diis 5 -791.7587616735 -1.44D-05 1.18D-05 5.57D-05 488.3 d= 0,ls=0.0,diis 6 -791.7587671609 -5.49D-06 4.18D-06 1.87D-06 495.6 d= 0,ls=0.0,diis 7 -791.7587673557 -1.95D-07 2.44D-06 7.68D-07 503.0 Total DFT energy = -791.758767355652 One electron energy = -2942.489997622632 Coulomb energy = 1321.932872914015 Exchange-Corr. energy = -99.177241217557 Nuclear repulsion energy = 927.975598570522 Numeric. integr. density = 103.999979811618 Total iterative time = 51.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.913555D+01 MO Center= 2.2D+00, 1.9D+00, 1.1D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.551692 8 O s 191 0.469517 8 O s Vector 2 Occ=2.000000D+00 E=-1.908509D+01 MO Center= -3.4D-01, 2.6D+00, 1.9D+00, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.551602 12 O s 299 0.469534 12 O s 257 -0.026246 10 N s Vector 3 Occ=2.000000D+00 E=-1.908437D+01 MO Center= -1.6D+00, 2.5D+00, 1.2D-01, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.551606 11 O s 272 0.469539 11 O s Vector 4 Occ=2.000000D+00 E=-1.907708D+01 MO Center= -2.0D+00, -2.4D+00, -7.6D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.551670 3 O s 56 0.469589 3 O s Vector 5 Occ=2.000000D+00 E=-1.907406D+01 MO Center= -1.4D-01, -3.5D+00, -9.1D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.551673 1 O s 2 0.469588 1 O s 41 -0.026336 2 N s Vector 6 Occ=2.000000D+00 E=-1.906511D+01 MO Center= -8.6D-01, 3.1D-01, -1.9D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 0.551693 14 O s 353 0.469538 14 O s Vector 7 Occ=2.000000D+00 E=-1.446913D+01 MO Center= -6.1D-01, 2.1D+00, 7.9D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 0.557904 10 N s 245 0.465563 10 N s Vector 8 Occ=2.000000D+00 E=-1.446286D+01 MO Center= -7.3D-01, -2.5D+00, -7.0D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.557912 2 N s 29 0.465544 2 N s Vector 9 Occ=2.000000D+00 E=-1.018664D+01 MO Center= 1.5D+00, 8.6D-01, 6.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.563367 7 C s 164 0.463090 7 C s 95 -0.026836 4 C s 149 0.026694 6 C s Vector 10 Occ=2.000000D+00 E=-1.015798D+01 MO Center= -6.5D-01, 7.7D-03, -4.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 0.563483 13 C s 326 0.463038 13 C s Vector 11 Occ=2.000000D+00 E=-1.012404D+01 MO Center= 3.1D-02, -1.3D+00, -3.8D-01, r^2= 3.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 0.561872 4 C s 83 0.461941 4 C s 109 0.039535 5 C s 110 0.032630 5 C s Vector 12 Occ=2.000000D+00 E=-1.012340D+01 MO Center= 1.5D-01, 1.0D+00, 2.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 0.563257 9 C s 218 0.463035 9 C s Vector 13 Occ=2.000000D+00 E=-1.011908D+01 MO Center= 1.3D+00, -1.5D+00, 4.0D-02, r^2= 3.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 0.561767 5 C s 110 0.461914 5 C s 82 -0.039660 4 C s 83 -0.032507 4 C s Vector 14 Occ=2.000000D+00 E=-1.010049D+01 MO Center= 2.1D+00, -4.0D-01, 4.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 0.563163 6 C s 137 0.463022 6 C s 149 0.030544 6 C s 95 -0.028148 4 C s Vector 15 Occ=2.000000D+00 E=-1.111238D+00 MO Center= -7.5D-01, 2.3D+00, 9.1D-01, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.403494 10 N s 303 0.269366 12 O s 276 0.252110 11 O s 307 0.205028 12 O s 257 0.199398 10 N s 280 0.190121 11 O s 253 0.162372 10 N s 245 -0.144154 10 N s 284 -0.101658 11 O s 299 -0.095949 12 O s Vector 16 Occ=2.000000D+00 E=-1.102707D+00 MO Center= -8.9D-01, -2.7D+00, -7.6D-01, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.403664 2 N s 60 0.266456 3 O s 6 0.255094 1 O s 41 0.213813 2 N s 64 0.200396 3 O s 10 0.194585 1 O s 37 0.159429 2 N s 29 -0.144327 2 N s 14 -0.100725 1 O s 68 -0.100614 3 O s Vector 17 Occ=2.000000D+00 E=-9.972509D-01 MO Center= 2.2D+00, 1.7D+00, 1.0D+00, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 0.503772 8 O s 199 0.423238 8 O s 191 -0.176909 8 O s 168 0.172001 7 C s 190 -0.109925 8 O s 399 0.088415 17 H s 173 -0.083504 7 C px 197 -0.079754 8 O py 226 -0.079560 9 C s 174 -0.078573 7 C py Vector 18 Occ=2.000000D+00 E=-9.305927D-01 MO Center= -8.4D-01, 2.1D+00, 7.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 276 0.341782 11 O s 303 -0.342509 12 O s 280 0.290620 11 O s 307 -0.287985 12 O s 252 -0.163438 10 N pz 357 0.135691 14 O s 272 -0.119793 11 O s 299 0.119777 12 O s 361 0.118902 14 O s 311 0.111834 12 O s Vector 19 Occ=2.000000D+00 E=-9.217230D-01 MO Center= -8.9D-01, -2.4D+00, -8.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.347421 1 O s 60 -0.331819 3 O s 10 0.298592 1 O s 64 -0.285734 3 O s 34 0.163364 2 N px 357 -0.131991 14 O s 2 -0.121829 1 O s 56 0.116252 3 O s 361 -0.112753 14 O s 30 0.110762 2 N px Vector 20 Occ=2.000000D+00 E=-9.124129D-01 MO Center= -9.1D-01, 1.9D-01, -1.4D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 357 0.458193 14 O s 361 0.389793 14 O s 353 -0.161127 14 O s 330 0.158905 13 C s 60 -0.126438 3 O s 64 -0.108133 3 O s 276 -0.108197 11 O s 352 -0.100145 14 O s 6 0.099136 1 O s 10 0.089704 1 O s Vector 21 Occ=2.000000D+00 E=-7.693956D-01 MO Center= 5.2D-01, -2.2D-01, 3.5D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.213778 4 C s 114 0.206558 5 C s 222 0.203470 9 C s 95 0.186824 4 C s 141 0.169869 6 C s 149 -0.170239 6 C s 168 0.164903 7 C s 41 -0.159098 2 N s 226 0.151223 9 C s 91 0.150242 4 C s Vector 22 Occ=2.000000D+00 E=-7.174256D-01 MO Center= 5.1D-03, 9.4D-02, 1.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 222 0.259814 9 C s 257 -0.224591 10 N s 87 -0.219583 4 C s 41 0.201387 2 N s 226 0.159144 9 C s 114 -0.156760 5 C s 253 0.137492 10 N s 280 -0.126931 11 O s 276 -0.125168 11 O s 249 0.119789 10 N s Vector 23 Occ=2.000000D+00 E=-6.778149D-01 MO Center= 7.1D-01, -5.0D-01, 9.1D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.282918 6 C s 145 0.159996 6 C s 87 -0.154749 4 C s 168 0.150713 7 C s 37 -0.139816 2 N s 114 0.139942 5 C s 41 0.125661 2 N s 33 -0.116415 2 N s 60 0.113620 3 O s 330 -0.113292 13 C s Vector 24 Occ=2.000000D+00 E=-5.901603D-01 MO Center= -1.3D-01, 2.9D-01, -1.8D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.277022 13 C s 249 -0.198269 10 N s 253 -0.197945 10 N s 114 -0.173482 5 C s 334 0.167409 13 C s 149 -0.147821 6 C s 307 0.147207 12 O s 303 0.138088 12 O s 280 0.130504 11 O s 276 0.128353 11 O s Vector 25 Occ=2.000000D+00 E=-5.876625D-01 MO Center= 6.5D-01, -1.3D-01, 1.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 168 0.273401 7 C s 114 -0.180614 5 C s 172 0.181383 7 C s 33 0.176749 2 N s 37 0.174707 2 N s 330 -0.164418 13 C s 64 -0.127747 3 O s 196 -0.126464 8 O px 10 -0.121918 1 O s 60 -0.122241 3 O s Vector 26 Occ=2.000000D+00 E=-5.283850D-01 MO Center= 1.2D+00, -1.3D-01, 3.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.232122 6 C s 145 0.214071 6 C s 114 -0.181397 5 C s 118 -0.160384 5 C s 149 -0.138538 6 C s 33 0.131167 2 N s 196 0.127663 8 O px 95 0.126241 4 C s 37 0.123414 2 N s 64 -0.121851 3 O s Vector 27 Occ=2.000000D+00 E=-4.699895D-01 MO Center= 4.4D-01, 7.9D-01, 3.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 0.172939 8 O px 222 0.168286 9 C s 249 -0.160988 10 N s 307 0.156456 12 O s 253 -0.153192 10 N s 280 0.152688 11 O s 226 0.145762 9 C s 303 0.138495 12 O s 10 -0.131842 1 O s 276 0.130096 11 O s Vector 28 Occ=2.000000D+00 E=-4.555027D-01 MO Center= 4.2D-01, 7.7D-01, 5.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.196987 12 O s 303 0.163649 12 O s 249 -0.154272 10 N s 280 0.140813 11 O s 196 -0.136045 8 O px 253 -0.131737 10 N s 276 0.122633 11 O s 334 0.115421 13 C s 91 -0.108991 4 C s 306 0.109021 12 O pz Vector 29 Occ=2.000000D+00 E=-4.361738D-01 MO Center= -5.5D-01, -1.3D+00, -3.8D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.283401 6 C s 95 -0.243851 4 C s 64 0.231374 3 O s 10 0.205171 1 O s 60 0.196385 3 O s 6 0.172116 1 O s 33 -0.172711 2 N s 37 -0.158333 2 N s 61 -0.141674 3 O px 35 0.117731 2 N py Vector 30 Occ=2.000000D+00 E=-4.226751D-01 MO Center= -2.7D-01, 4.0D-01, 3.4D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.168570 10 N px 280 0.132497 11 O s 10 0.122557 1 O s 246 0.107844 10 N px 276 0.104865 11 O s 340 -0.105143 13 C py 35 0.103876 2 N py 6 0.102440 1 O s 279 -0.093374 11 O pz 304 0.092154 12 O px Vector 31 Occ=2.000000D+00 E=-4.016730D-01 MO Center= 5.9D-02, -4.3D-01, 1.3D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.243293 6 C s 95 0.236631 4 C s 36 -0.170629 2 N pz 307 0.157928 12 O s 303 0.128209 12 O s 169 0.119204 7 C px 306 0.116784 12 O pz 10 -0.113342 1 O s 32 -0.108227 2 N pz 115 -0.106046 5 C px Vector 32 Occ=2.000000D+00 E=-3.995337D-01 MO Center= -6.7D-01, 8.5D-01, 3.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 0.197574 10 N pz 36 -0.160085 2 N pz 277 -0.154470 11 O px 149 0.150555 6 C s 307 -0.145612 12 O s 305 -0.144495 12 O py 251 -0.142749 10 N py 280 0.138699 11 O s 95 -0.136155 4 C s 248 0.126043 10 N pz Vector 33 Occ=2.000000D+00 E=-3.942958D-01 MO Center= -4.7D-01, -3.0D-01, -1.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.172719 11 O s 250 0.164142 10 N px 64 -0.129371 3 O s 276 0.128167 11 O s 34 -0.118030 2 N px 36 0.117789 2 N pz 87 0.112018 4 C s 279 -0.106952 11 O pz 246 0.105010 10 N px 60 -0.103530 3 O s Vector 34 Occ=2.000000D+00 E=-3.852649D-01 MO Center= -6.6D-01, -4.8D-01, -2.3D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.193368 1 O s 149 0.171018 6 C s 64 -0.167367 3 O s 307 0.155468 12 O s 280 -0.153617 11 O s 6 0.145676 1 O s 95 -0.144453 4 C s 8 -0.130086 1 O py 61 0.129482 3 O px 34 -0.126364 2 N px Vector 35 Occ=2.000000D+00 E=-3.754076D-01 MO Center= -8.0D-01, -8.4D-02, -5.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.145092 2 N pz 358 0.142440 14 O px 359 -0.135610 14 O py 361 0.133283 14 O s 251 -0.130310 10 N py 420 -0.127112 19 H s 333 -0.125545 13 C pz 306 0.103186 12 O pz 362 0.101784 14 O px 334 -0.099302 13 C s Vector 36 Occ=2.000000D+00 E=-3.629348D-01 MO Center= 4.1D-01, -8.0D-01, 2.5D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.171161 3 O s 199 0.154203 8 O s 61 -0.152623 3 O px 116 0.150671 5 C py 197 0.149070 8 O py 34 0.141657 2 N px 380 -0.132076 15 H s 60 0.116883 3 O s 201 0.112437 8 O py 195 0.109359 8 O s Vector 37 Occ=2.000000D+00 E=-3.433710D-01 MO Center= 7.6D-01, 1.3D-01, 6.0D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 331 0.180401 13 C px 142 0.178162 6 C px 390 0.160498 16 H s 138 0.122441 6 C px 327 0.118703 13 C px 389 0.111799 16 H s 410 -0.107164 18 H s 168 -0.105835 7 C s 198 -0.098336 8 O pz 146 0.096815 6 C px Vector 38 Occ=2.000000D+00 E=-3.272714D-01 MO Center= 1.0D+00, 3.1D-01, 2.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.161569 8 O pz 202 0.139418 8 O pz 332 -0.124726 13 C py 142 0.123597 6 C px 390 0.113970 16 H s 116 -0.110135 5 C py 194 0.107885 8 O pz 199 -0.107737 8 O s 171 0.105884 7 C pz 257 0.102771 10 N s Vector 39 Occ=2.000000D+00 E=-3.084191D-01 MO Center= 1.1D+00, 8.7D-01, 4.0D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.405514 6 C s 95 0.370556 4 C s 198 -0.227697 8 O pz 202 -0.201774 8 O pz 233 0.173213 9 C pz 171 -0.157989 7 C pz 194 -0.151898 8 O pz 178 -0.145127 7 C py 196 0.142510 8 O px 232 0.135185 9 C py Vector 40 Occ=2.000000D+00 E=-2.928471D-01 MO Center= 1.3D+00, 2.6D-01, 2.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 197 0.229494 8 O py 201 0.181973 8 O py 115 -0.155736 5 C px 193 0.155255 8 O py 199 0.147751 8 O s 88 0.119791 4 C px 149 0.114280 6 C s 360 0.113046 14 O pz 95 -0.111955 4 C s 111 -0.108398 5 C px Vector 41 Occ=2.000000D+00 E=-2.680228D-01 MO Center= 9.1D-01, 2.2D-01, -1.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.248896 6 C s 95 0.231876 4 C s 197 -0.171279 8 O py 360 0.171665 14 O pz 170 0.146737 7 C py 364 0.144187 14 O pz 201 -0.141780 8 O py 199 -0.139942 8 O s 116 0.138449 5 C py 361 -0.139035 14 O s Vector 42 Occ=2.000000D+00 E=-2.378251D-01 MO Center= -3.1D-01, 5.9D-03, -7.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 361 0.210890 14 O s 359 -0.171029 14 O py 95 -0.164476 4 C s 149 0.158160 6 C s 360 -0.142431 14 O pz 363 -0.142038 14 O py 357 0.138381 14 O s 257 0.134521 10 N s 420 -0.128760 19 H s 364 -0.122536 14 O pz Vector 43 Occ=2.000000D+00 E=-2.148559D-01 MO Center= 1.1D+00, -5.1D-01, 8.2D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.213217 5 C pz 144 0.176950 6 C pz 198 -0.163919 8 O pz 121 0.157376 5 C pz 202 -0.149811 8 O pz 148 0.135952 6 C pz 113 0.133557 5 C pz 90 0.124179 4 C pz 140 0.111671 6 C pz 194 -0.109695 8 O pz Vector 44 Occ=2.000000D+00 E=-1.868386D-01 MO Center= -8.2D-01, 1.8D+00, 4.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 0.275056 10 N s 278 0.233132 11 O py 282 0.216092 11 O py 304 -0.182938 12 O px 308 -0.172277 12 O px 274 0.160299 11 O py 284 -0.155201 11 O s 305 0.138181 12 O py 300 -0.125109 12 O px 358 -0.122903 14 O px Vector 45 Occ=2.000000D+00 E=-1.838058D-01 MO Center= -9.3D-01, 4.6D-01, 2.3D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.222150 2 N s 305 0.193486 12 O py 278 -0.181501 11 O py 309 0.176886 12 O py 282 -0.171167 11 O py 277 -0.154289 11 O px 62 -0.149435 3 O py 66 -0.141421 3 O py 281 -0.137413 11 O px 7 -0.130128 1 O px Vector 46 Occ=2.000000D+00 E=-1.795014D-01 MO Center= -8.4D-01, -5.6D-01, -1.7D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.215243 6 C s 95 0.207933 4 C s 41 0.177701 2 N s 62 -0.171939 3 O py 66 -0.163672 3 O py 9 -0.144783 1 O pz 7 -0.138321 1 O px 11 -0.138062 1 O px 305 -0.135340 12 O py 13 -0.131477 1 O pz Vector 47 Occ=2.000000D+00 E=-1.763970D-01 MO Center= -9.9D-01, -2.1D+00, -7.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.305046 6 C s 63 0.277744 3 O pz 95 0.274488 4 C s 67 0.253473 3 O pz 9 -0.248688 1 O pz 13 -0.227919 1 O pz 41 -0.187768 2 N s 59 0.186942 3 O pz 5 -0.166980 1 O pz 231 0.131868 9 C px Vector 48 Occ=2.000000D+00 E=-1.674350D-01 MO Center= -7.0D-01, 1.6D+00, 8.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 0.284245 12 O px 308 0.258880 12 O px 279 0.198192 11 O pz 300 0.192845 12 O px 283 0.176038 11 O pz 282 0.141320 11 O py 275 0.136239 11 O pz 278 0.136817 11 O py 309 -0.136354 12 O py 305 -0.135192 12 O py Vector 49 Occ=2.000000D+00 E=-1.635026D-01 MO Center= -9.3D-01, -2.3D-01, -1.0D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.246930 6 C s 95 0.237239 4 C s 358 -0.234990 14 O px 362 -0.219844 14 O px 359 -0.202944 14 O py 363 -0.195282 14 O py 62 -0.168355 3 O py 354 -0.158891 14 O px 66 -0.150597 3 O py 355 -0.137081 14 O py Vector 50 Occ=2.000000D+00 E=-1.535579D-01 MO Center= -8.4D-01, -2.0D+00, -7.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.273159 1 O px 149 0.267804 6 C s 62 -0.252630 3 O py 11 0.250303 1 O px 66 -0.241250 3 O py 95 -0.225014 4 C s 3 0.186657 1 O px 58 -0.171710 3 O py 358 0.124326 14 O px 362 0.124050 14 O px Vector 51 Occ=2.000000D+00 E=-1.293155D-01 MO Center= 4.6D-01, 2.8D-01, 1.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 0.188862 9 C pz 257 -0.189141 10 N s 198 -0.162087 8 O pz 171 0.156644 7 C pz 202 -0.154709 8 O pz 90 -0.150791 4 C pz 175 0.141730 7 C pz 231 -0.135336 9 C px 94 -0.124853 4 C pz 117 -0.119346 5 C pz Vector 52 Occ=2.000000D+00 E=-7.604150D-02 MO Center= 3.9D-01, -2.4D-01, 3.8D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 148 0.217530 6 C pz 144 0.205143 6 C pz 94 -0.196411 4 C pz 90 -0.194141 4 C pz 225 -0.165277 9 C pz 229 -0.143379 9 C pz 152 0.142066 6 C pz 140 0.131284 6 C pz 86 -0.123405 4 C pz 412 0.121026 18 H s Vector 53 Occ=0.000000D+00 E= 4.786837D-02 MO Center= -4.5D-02, -2.8D-02, 2.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 260 -0.287261 10 N pz 233 0.282535 9 C pz 125 -0.228143 5 C pz 311 0.227687 12 O s 175 0.222534 7 C pz 95 0.206141 4 C s 341 -0.206026 13 C pz 40 0.199701 2 N pz 121 -0.189285 5 C pz 36 0.179475 2 N pz Vector 54 Occ=0.000000D+00 E= 8.127190D-02 MO Center= 4.2D+00, 5.7D-01, 1.4D+00, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.854185 4 C s 392 -3.834657 16 H s 150 3.415164 6 C px 149 -2.382633 6 C s 231 1.718865 9 C px 176 1.657476 7 C s 402 -1.368323 17 H s 96 1.330599 4 C px 230 1.337149 9 C s 177 1.116911 7 C px Vector 55 Occ=0.000000D+00 E= 8.725638D-02 MO Center= -1.5D-01, -1.8D-01, 8.5D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 1.007032 16 H s 149 -0.839377 6 C s 150 -0.596895 6 C px 340 0.578306 13 C py 412 0.474244 18 H s 152 -0.452575 6 C pz 382 0.406619 15 H s 257 -0.393064 10 N s 231 -0.387153 9 C px 122 -0.377057 5 C s Vector 56 Occ=0.000000D+00 E= 1.102688D-01 MO Center= 3.5D+00, -1.3D+00, 8.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 3.809434 15 H s 392 3.738220 16 H s 124 2.893196 5 C py 150 -2.685727 6 C px 402 -2.442246 17 H s 177 2.137846 7 C px 122 -1.680320 5 C s 149 -1.581625 6 C s 178 1.589166 7 C py 230 -1.311642 9 C s Vector 57 Occ=0.000000D+00 E= 1.239762D-01 MO Center= -1.9D+00, 9.7D-01, -1.4D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 3.257606 18 H s 392 -2.318459 16 H s 339 2.268955 13 C px 422 2.272991 19 H s 338 -1.885973 13 C s 150 1.784145 6 C px 231 1.422588 9 C px 233 1.389526 9 C pz 365 1.272355 14 O s 340 -1.261855 13 C py Vector 58 Occ=0.000000D+00 E= 1.374470D-01 MO Center= 1.7D+00, -9.9D-01, 2.7D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 7.124122 16 H s 382 -6.361237 15 H s 124 -4.878985 5 C py 150 -4.566078 6 C px 123 2.255150 5 C px 412 -2.144996 18 H s 402 -2.086097 17 H s 149 -2.018526 6 C s 151 1.664683 6 C py 341 1.661854 13 C pz Vector 59 Occ=0.000000D+00 E= 1.461986D-01 MO Center= -3.7D-01, -4.5D-01, 5.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 5.640743 18 H s 382 -4.469600 15 H s 339 3.423705 13 C px 124 -3.024049 5 C py 392 2.845810 16 H s 341 -2.228208 13 C pz 149 -1.676149 6 C s 123 1.535131 5 C px 257 1.472688 10 N s 98 1.443755 4 C pz Vector 60 Occ=0.000000D+00 E= 1.577178D-01 MO Center= 6.1D-01, 5.9D-02, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.418433 10 N s 392 -3.238733 16 H s 150 3.095161 6 C px 231 2.671081 9 C px 177 -2.406614 7 C px 339 -2.147985 13 C px 232 -2.072491 9 C py 402 1.974312 17 H s 98 -1.839698 4 C pz 341 1.782576 13 C pz Vector 61 Occ=0.000000D+00 E= 1.711976D-01 MO Center= 9.7D-01, 1.7D-01, -4.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.651298 10 N s 231 5.576934 9 C px 149 -4.104537 6 C s 150 4.037509 6 C px 41 3.190451 2 N s 178 -3.046338 7 C py 392 -3.060202 16 H s 177 -2.351068 7 C px 122 -2.269889 5 C s 96 2.215193 4 C px Vector 62 Occ=0.000000D+00 E= 1.739807D-01 MO Center= 5.8D-01, 4.3D-01, 2.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.791276 4 C py 232 2.301846 9 C py 177 2.065691 7 C px 231 -1.975940 9 C px 257 -1.801610 10 N s 260 1.766151 10 N pz 150 -1.725290 6 C px 41 1.704802 2 N s 412 -1.637576 18 H s 311 -1.536934 12 O s Vector 63 Occ=0.000000D+00 E= 1.799840D-01 MO Center= 1.2D+00, 2.4D-01, 7.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 4.682371 2 N s 149 -4.274573 6 C s 232 4.198674 9 C py 97 2.987870 4 C py 178 -2.373778 7 C py 402 2.303243 17 H s 203 2.167388 8 O s 122 -2.086196 5 C s 338 -2.047060 13 C s 233 1.777643 9 C pz Vector 64 Occ=0.000000D+00 E= 1.854412D-01 MO Center= 2.7D+00, -7.7D-02, 6.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -22.379449 6 C s 95 21.731813 4 C s 150 11.005562 6 C px 231 8.275008 9 C px 392 -7.993749 16 H s 97 7.483140 4 C py 96 7.426789 4 C px 178 -6.947160 7 C py 176 6.241953 7 C s 177 6.182844 7 C px Vector 65 Occ=0.000000D+00 E= 1.973457D-01 MO Center= 1.3D+00, -1.1D+00, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.387466 6 C s 95 -2.935325 4 C s 232 -2.016137 9 C py 177 -1.831984 7 C px 178 1.832184 7 C py 97 -1.803360 4 C py 125 -1.793053 5 C pz 392 -1.692433 16 H s 122 1.582996 5 C s 41 -1.533252 2 N s Vector 66 Occ=0.000000D+00 E= 2.059908D-01 MO Center= 1.1D+00, -5.7D-02, 3.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 5.689728 9 C py 257 -4.498210 10 N s 149 -3.392675 6 C s 178 -3.096337 7 C py 95 2.766455 4 C s 179 -2.533679 7 C pz 14 -2.145314 1 O s 284 1.830809 11 O s 365 1.768136 14 O s 392 1.753490 16 H s Vector 67 Occ=0.000000D+00 E= 2.112607D-01 MO Center= 7.0D-01, 7.5D-01, 2.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 177 5.407256 7 C px 150 -4.840850 6 C px 149 -4.499633 6 C s 392 3.781534 16 H s 124 2.766403 5 C py 382 2.637372 15 H s 230 -2.393479 9 C s 338 -2.368338 13 C s 122 -2.270692 5 C s 412 2.229285 18 H s Vector 68 Occ=0.000000D+00 E= 2.115058D-01 MO Center= 1.4D+00, -6.1D-01, 2.8D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 -4.715427 16 H s 150 4.598094 6 C px 340 -4.323080 13 C py 382 -3.956136 15 H s 124 -3.357813 5 C py 231 3.042292 9 C px 97 2.957418 4 C py 179 -2.643096 7 C pz 233 2.557047 9 C pz 177 -2.412754 7 C px Vector 69 Occ=0.000000D+00 E= 2.187756D-01 MO Center= 7.4D-01, 7.0D-03, 4.8D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -20.098365 6 C s 95 19.817417 4 C s 178 -11.151406 7 C py 230 6.464315 9 C s 176 6.042876 7 C s 41 -5.971870 2 N s 257 -5.190693 10 N s 340 4.915539 13 C py 232 4.415908 9 C py 150 4.268248 6 C px Vector 70 Occ=0.000000D+00 E= 2.295723D-01 MO Center= -8.9D-01, 4.5D-01, -2.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.320379 4 C s 339 -7.334058 13 C px 149 -6.291691 6 C s 412 -5.478471 18 H s 178 -3.522062 7 C py 340 3.490348 13 C py 176 3.102758 7 C s 230 2.944067 9 C s 233 -2.919547 9 C pz 338 2.226713 13 C s Vector 71 Occ=0.000000D+00 E= 2.336651D-01 MO Center= 3.5D-01, -4.6D-01, -7.2D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 -4.451579 9 C pz 179 4.307395 7 C pz 257 3.810818 10 N s 339 -3.771420 13 C px 412 -3.550828 18 H s 231 3.081304 9 C px 178 3.017574 7 C py 232 -2.735538 9 C py 98 2.536072 4 C pz 124 2.494529 5 C py Vector 72 Occ=0.000000D+00 E= 2.432225D-01 MO Center= -4.7D-03, 6.2D-01, -4.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.544322 6 C s 412 -5.551582 18 H s 232 -5.507224 9 C py 178 4.954845 7 C py 339 -4.915885 13 C px 284 -4.727230 11 O s 95 -4.532021 4 C s 233 4.183366 9 C pz 260 -3.851238 10 N pz 257 3.726646 10 N s Vector 73 Occ=0.000000D+00 E= 2.472786D-01 MO Center= 6.7D-01, -7.1D-01, 2.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 13.015255 6 C s 95 -10.966814 4 C s 178 8.004107 7 C py 123 -7.674201 5 C px 232 -7.570715 9 C py 124 7.264314 5 C py 150 6.838684 6 C px 97 -6.651697 4 C py 392 -6.552912 16 H s 382 5.568122 15 H s Vector 74 Occ=0.000000D+00 E= 2.501076D-01 MO Center= 2.7D-01, -6.3D-02, -3.4D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 36.911343 6 C s 95 -31.364097 4 C s 177 -12.341140 7 C px 178 11.223069 7 C py 176 -9.815094 7 C s 231 -9.787829 9 C px 122 8.311678 5 C s 123 -6.711827 5 C px 151 6.698467 6 C py 340 -6.581772 13 C py Vector 75 Occ=0.000000D+00 E= 2.530764D-01 MO Center= 9.7D-01, -6.4D-01, 2.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.191464 4 C s 149 -8.559277 6 C s 41 -8.064664 2 N s 124 7.704709 5 C py 151 -6.048758 6 C py 340 5.627258 13 C py 382 5.115732 15 H s 257 -4.064904 10 N s 233 3.590855 9 C pz 97 -3.427269 4 C py Vector 76 Occ=0.000000D+00 E= 2.572092D-01 MO Center= -2.8D-01, -4.7D-01, 2.4D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -16.037838 6 C s 95 14.813296 4 C s 257 6.517292 10 N s 178 -6.008995 7 C py 177 5.822371 7 C px 341 -5.536766 13 C pz 41 -5.412802 2 N s 311 -4.766199 12 O s 14 4.588475 1 O s 340 4.553948 13 C py Vector 77 Occ=0.000000D+00 E= 2.610503D-01 MO Center= 3.6D-01, -2.7D-01, -5.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 18.374800 6 C s 95 -15.178927 4 C s 177 -12.165721 7 C px 340 -9.917909 13 C py 123 -6.658043 5 C px 150 5.587043 6 C px 176 -5.038657 7 C s 392 -4.816116 16 H s 41 -4.757808 2 N s 232 4.122905 9 C py Vector 78 Occ=0.000000D+00 E= 2.678509D-01 MO Center= 4.9D-01, -5.7D-01, 4.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 -12.699284 9 C pz 149 12.467810 6 C s 95 -10.711967 4 C s 98 -9.953969 4 C pz 341 9.936092 13 C pz 179 8.660534 7 C pz 152 -6.311259 6 C pz 178 5.839481 7 C py 125 5.733583 5 C pz 232 -5.012188 9 C py Vector 79 Occ=0.000000D+00 E= 2.726992D-01 MO Center= 1.4D+00, -1.3D+00, -2.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -26.855493 6 C s 95 25.346426 4 C s 178 -12.099788 7 C py 122 -7.760730 5 C s 150 7.740553 6 C px 232 7.525955 9 C py 382 7.384546 15 H s 231 7.218332 9 C px 392 -6.952388 16 H s 176 6.704712 7 C s Vector 80 Occ=0.000000D+00 E= 2.865487D-01 MO Center= -5.2D-02, 3.9D-01, 3.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.546363 10 N s 311 -6.090415 12 O s 260 5.210721 10 N pz 341 4.798569 13 C pz 177 3.979621 7 C px 412 -3.922780 18 H s 233 -3.423802 9 C pz 124 3.249370 5 C py 149 -3.239400 6 C s 95 2.943558 4 C s Vector 81 Occ=0.000000D+00 E= 2.899479D-01 MO Center= 2.9D-01, 7.2D-01, 3.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -17.047605 6 C s 95 15.927691 4 C s 178 -10.226431 7 C py 150 9.772676 6 C px 231 8.867243 9 C px 96 7.211598 4 C px 41 6.026645 2 N s 392 -5.819009 16 H s 284 5.757741 11 O s 340 5.570734 13 C py Vector 82 Occ=0.000000D+00 E= 2.966339D-01 MO Center= -2.0D-01, -5.1D-01, -5.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -15.693046 6 C s 95 14.934919 4 C s 340 9.676408 13 C py 42 -8.843276 2 N px 14 7.657315 1 O s 257 -7.556548 10 N s 177 7.296554 7 C px 68 -7.027979 3 O s 284 6.127425 11 O s 341 5.769970 13 C pz Vector 83 Occ=0.000000D+00 E= 3.058038D-01 MO Center= -1.7D-01, -2.2D-01, -8.3D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 72.669330 6 C s 95 -63.247845 4 C s 178 26.479672 7 C py 231 -23.437166 9 C px 176 -19.400823 7 C s 177 -18.047270 7 C px 122 17.694733 5 C s 230 -14.772682 9 C s 232 -12.573773 9 C py 41 10.919481 2 N s Vector 84 Occ=0.000000D+00 E= 3.124939D-01 MO Center= 3.0D-01, 2.4D-01, 3.0D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 13.720618 10 N s 232 -10.420237 9 C py 231 8.332458 9 C px 177 -7.193456 7 C px 150 6.467343 6 C px 284 -5.957132 11 O s 95 -5.776921 4 C s 123 -5.172768 5 C px 42 -4.797265 2 N px 68 -4.782800 3 O s Vector 85 Occ=0.000000D+00 E= 3.195933D-01 MO Center= 6.5D-01, -2.4D-01, 2.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 19.133946 6 C s 95 -14.026684 4 C s 41 -6.835457 2 N s 233 -6.153464 9 C pz 96 -5.557330 4 C px 257 5.224352 10 N s 340 -5.097024 13 C py 122 4.248338 5 C s 231 -4.226085 9 C px 151 4.015256 6 C py Vector 86 Occ=0.000000D+00 E= 3.324522D-01 MO Center= 1.7D-01, -1.1D+00, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 19.188174 2 N s 97 15.162536 4 C py 96 6.502514 4 C px 124 -6.412973 5 C py 14 -6.050510 1 O s 149 -5.664407 6 C s 43 -4.226596 2 N py 340 -4.197183 13 C py 177 3.867613 7 C px 68 -3.278773 3 O s Vector 87 Occ=0.000000D+00 E= 3.361490D-01 MO Center= -5.5D-01, -2.7D-01, 6.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.517360 6 C s 257 -4.889738 10 N s 122 3.855337 5 C s 231 -3.348211 9 C px 412 -3.246668 18 H s 338 2.742136 13 C s 178 2.679480 7 C py 339 -2.411808 13 C px 97 -2.123961 4 C py 41 -2.000704 2 N s Vector 88 Occ=0.000000D+00 E= 3.416977D-01 MO Center= 2.4D-01, -6.3D-01, -3.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 29.855306 6 C s 95 -27.138108 4 C s 97 -10.985048 4 C py 178 10.330403 7 C py 232 -9.809078 9 C py 257 8.143296 10 N s 177 -7.906734 7 C px 150 -7.809042 6 C px 233 -7.020849 9 C pz 96 -6.888339 4 C px Vector 89 Occ=0.000000D+00 E= 3.506204D-01 MO Center= -1.1D-01, 8.1D-01, -1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 14.178869 10 N s 232 -7.957293 9 C py 95 -7.715713 4 C s 149 7.111665 6 C s 41 -6.178727 2 N s 97 -4.273203 4 C py 124 -3.335515 5 C py 284 -3.204899 11 O s 177 -3.145384 7 C px 231 2.934378 9 C px Vector 90 Occ=0.000000D+00 E= 3.513319D-01 MO Center= 2.9D-01, -4.7D-02, 7.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.253798 4 C s 149 -11.991977 6 C s 257 -7.034220 10 N s 178 -6.452098 7 C py 150 6.363873 6 C px 230 5.304752 9 C s 233 5.114382 9 C pz 96 4.383500 4 C px 176 4.203005 7 C s 232 4.205344 9 C py Vector 91 Occ=0.000000D+00 E= 3.592408D-01 MO Center= -3.3D-01, 4.8D-01, -2.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -18.530824 6 C s 95 17.844692 4 C s 340 10.326610 13 C py 231 6.871112 9 C px 41 -6.782766 2 N s 176 6.788315 7 C s 178 -6.127582 7 C py 341 5.053551 13 C pz 230 4.939952 9 C s 42 -4.348347 2 N px Vector 92 Occ=0.000000D+00 E= 3.696908D-01 MO Center= -1.2D-01, -5.1D-01, -2.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 27.368567 6 C s 95 -21.534931 4 C s 41 -12.379584 2 N s 231 -11.200619 9 C px 96 -9.162884 4 C px 150 -8.794946 6 C px 97 -8.520470 4 C py 178 6.397751 7 C py 177 -6.213461 7 C px 257 -5.807690 10 N s Vector 93 Occ=0.000000D+00 E= 3.705512D-01 MO Center= -4.0D-01, 5.3D-02, -6.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 6.565110 4 C pz 232 5.303643 9 C py 41 5.195551 2 N s 95 4.782260 4 C s 97 4.746264 4 C py 149 -4.266310 6 C s 178 -4.088800 7 C py 96 3.860688 4 C px 68 -3.405921 3 O s 150 3.357857 6 C px Vector 94 Occ=0.000000D+00 E= 3.780053D-01 MO Center= 3.0D-01, 8.5D-01, -4.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 177 9.014581 7 C px 340 8.074445 13 C py 95 7.418843 4 C s 149 -6.661787 6 C s 231 -6.105741 9 C px 258 4.276189 10 N px 341 -3.524702 13 C pz 124 3.467641 5 C py 421 -2.686091 19 H s 150 -2.622029 6 C px Vector 95 Occ=0.000000D+00 E= 3.809922D-01 MO Center= -9.1D-02, 3.0D-02, -5.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.827040 10 N s 41 6.488887 2 N s 150 -6.326401 6 C px 95 -4.922259 4 C s 341 4.148301 13 C pz 392 3.802481 16 H s 233 -3.563265 9 C pz 42 3.531027 2 N px 230 -3.456823 9 C s 339 -2.826138 13 C px Vector 96 Occ=0.000000D+00 E= 3.845676D-01 MO Center= 5.8D-01, 1.1D+00, 4.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 23.294366 6 C s 95 -18.556176 4 C s 178 10.550529 7 C py 177 -9.738893 7 C px 122 6.737388 5 C s 257 -6.563814 10 N s 340 -6.179385 13 C py 231 -5.020150 9 C px 311 4.935564 12 O s 176 -4.547168 7 C s Vector 97 Occ=0.000000D+00 E= 3.927784D-01 MO Center= -8.0D-02, -5.8D-01, 9.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -11.872226 6 C s 95 11.015421 4 C s 177 5.890389 7 C px 41 -5.793435 2 N s 98 3.870649 4 C pz 341 -3.860008 13 C pz 176 3.183371 7 C s 257 3.190640 10 N s 179 3.096146 7 C pz 231 2.802842 9 C px Vector 98 Occ=0.000000D+00 E= 4.018703D-01 MO Center= 3.0D-01, -9.7D-02, 2.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.248976 6 C s 257 -8.170430 10 N s 150 6.582134 6 C px 177 -6.261767 7 C px 124 5.042100 5 C py 392 -4.870561 16 H s 123 -4.385176 5 C px 382 4.191391 15 H s 95 -4.015281 4 C s 43 3.238583 2 N py Vector 99 Occ=0.000000D+00 E= 4.054690D-01 MO Center= 7.1D-01, -2.1D-01, 1.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -41.519372 6 C s 95 40.718868 4 C s 177 14.353795 7 C px 176 11.239987 7 C s 178 -10.937312 7 C py 231 10.023647 9 C px 151 -9.531974 6 C py 150 9.361630 6 C px 122 -8.932702 5 C s 230 8.907083 9 C s Vector 100 Occ=0.000000D+00 E= 4.064885D-01 MO Center= 1.1D+00, 2.4D-01, 4.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.444930 4 C s 149 -6.761695 6 C s 233 6.522015 9 C pz 257 -5.806063 10 N s 177 4.662383 7 C px 179 -3.760115 7 C pz 230 3.512518 9 C s 341 -3.232246 13 C pz 340 3.012296 13 C py 124 -2.860668 5 C py Vector 101 Occ=0.000000D+00 E= 4.161220D-01 MO Center= 4.8D-01, 1.3D-01, 2.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -12.340940 6 C s 95 11.860153 4 C s 150 -10.793466 6 C px 232 10.204440 9 C py 257 -8.426327 10 N s 178 -8.340017 7 C py 392 7.883978 16 H s 177 5.857314 7 C px 123 5.804211 5 C px 339 -4.329384 13 C px Vector 102 Occ=0.000000D+00 E= 4.185692D-01 MO Center= -1.7D-01, -4.1D-01, 1.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.381906 4 C s 41 -6.497741 2 N s 149 -6.410847 6 C s 340 6.000228 13 C py 151 -5.261031 6 C py 260 5.011062 10 N pz 97 -4.661772 4 C py 150 3.909451 6 C px 176 3.706681 7 C s 284 3.688930 11 O s Vector 103 Occ=0.000000D+00 E= 4.265712D-01 MO Center= -1.6D-01, 7.4D-01, 5.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -21.131889 6 C s 95 20.897387 4 C s 178 -9.830048 7 C py 41 -8.604899 2 N s 232 7.209637 9 C py 177 6.678489 7 C px 231 6.710016 9 C px 176 5.138679 7 C s 230 4.669038 9 C s 150 4.364029 6 C px Vector 104 Occ=0.000000D+00 E= 4.293718D-01 MO Center= -1.3D-01, -5.0D-01, -5.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -29.493271 6 C s 95 27.479329 4 C s 231 10.437849 9 C px 178 -9.741196 7 C py 42 -8.223477 2 N px 176 8.018183 7 C s 150 7.878448 6 C px 96 7.095870 4 C px 233 6.686962 9 C pz 340 6.231838 13 C py Vector 105 Occ=0.000000D+00 E= 4.356999D-01 MO Center= 1.8D-01, -7.4D-03, -7.0D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 35.442264 6 C s 95 -31.493583 4 C s 178 18.519018 7 C py 232 -13.968434 9 C py 231 -10.606675 9 C px 123 -10.271204 5 C px 176 -10.075467 7 C s 230 -9.935662 9 C s 41 7.506464 2 N s 122 7.514739 5 C s Vector 106 Occ=0.000000D+00 E= 4.411556D-01 MO Center= 2.5D-02, -9.3D-03, -3.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 16.543048 6 C s 95 -14.154012 4 C s 177 -10.999781 7 C px 150 8.141593 6 C px 123 -5.626984 5 C px 392 -5.633178 16 H s 340 -4.821718 13 C py 176 -4.646068 7 C s 178 4.358454 7 C py 41 3.959779 2 N s Vector 107 Occ=0.000000D+00 E= 4.456222D-01 MO Center= 2.4D-01, -1.0D-01, -1.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -6.678073 6 C s 233 6.638664 9 C pz 98 6.598739 4 C pz 177 6.573669 7 C px 340 5.581973 13 C py 150 -5.278421 6 C px 44 -4.970485 2 N pz 341 -4.883813 13 C pz 179 -4.294563 7 C pz 203 -4.261865 8 O s Vector 108 Occ=0.000000D+00 E= 4.556267D-01 MO Center= -2.0D-01, 4.3D-01, 4.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 21.436819 6 C s 95 -17.693008 4 C s 178 11.265686 7 C py 232 -10.727010 9 C py 233 -6.761378 9 C pz 122 5.939365 5 C s 177 -5.723871 7 C px 259 4.962438 10 N py 338 4.572831 13 C s 311 -4.350831 12 O s Vector 109 Occ=0.000000D+00 E= 4.590642D-01 MO Center= 4.5D-01, -2.9D-01, 1.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.708754 6 C s 95 -9.254868 4 C s 124 -9.188795 5 C py 203 -8.701091 8 O s 340 -8.263577 13 C py 151 7.254044 6 C py 382 -4.967755 15 H s 177 -4.708559 7 C px 123 4.477272 5 C px 98 -4.078622 4 C pz Vector 110 Occ=0.000000D+00 E= 4.597717D-01 MO Center= -4.1D-01, 2.5D-01, 9.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 23.844392 6 C s 95 -17.810218 4 C s 178 11.237294 7 C py 233 -10.305805 9 C pz 232 -8.007418 9 C py 122 7.944828 5 C s 338 5.953802 13 C s 177 -5.888716 7 C px 179 5.876515 7 C pz 124 -5.235911 5 C py Vector 111 Occ=0.000000D+00 E= 4.653705D-01 MO Center= -1.4D-02, 3.8D-02, 2.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 29.016805 6 C s 95 -25.670091 4 C s 177 -10.465128 7 C px 231 -10.455609 9 C px 257 -10.495683 10 N s 178 8.649390 7 C py 41 6.659203 2 N s 176 -6.350089 7 C s 151 5.542419 6 C py 42 5.494278 2 N px Vector 112 Occ=0.000000D+00 E= 4.722053D-01 MO Center= -9.1D-01, 3.7D-03, -7.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 -9.610195 13 C px 149 9.035170 6 C s 177 -7.443764 7 C px 95 -6.220523 4 C s 340 -5.398464 13 C py 412 -5.358541 18 H s 179 -4.893277 7 C pz 123 -4.732698 5 C px 68 -4.410749 3 O s 98 4.387924 4 C pz Vector 113 Occ=0.000000D+00 E= 4.748070D-01 MO Center= -6.1D-01, 3.7D-01, 3.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 10.632949 10 N s 232 9.173174 9 C py 149 -8.059051 6 C s 259 -7.689828 10 N py 340 -6.137049 13 C py 96 6.001051 4 C px 97 5.281838 4 C py 231 5.182712 9 C px 98 4.813542 4 C pz 341 -4.756914 13 C pz Vector 114 Occ=0.000000D+00 E= 4.866488D-01 MO Center= 5.1D-01, 9.6D-01, 8.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 18.453615 6 C s 95 -15.488343 4 C s 231 -9.176973 9 C px 203 8.995516 8 O s 258 7.990457 10 N px 340 -7.057093 13 C py 284 6.253290 11 O s 176 -6.028165 7 C s 124 -5.672774 5 C py 96 -5.508185 4 C px Vector 115 Occ=0.000000D+00 E= 4.905058D-01 MO Center= -2.4D-01, -2.0D-01, -7.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 29.221506 6 C s 95 -23.684741 4 C s 231 -17.365945 9 C px 178 12.503377 7 C py 43 -8.697917 2 N py 340 -8.600279 13 C py 176 -8.053584 7 C s 122 7.742503 5 C s 257 -7.361012 10 N s 203 6.561018 8 O s Vector 116 Occ=0.000000D+00 E= 4.965712D-01 MO Center= 5.7D-02, 1.2D+00, 3.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -30.263932 6 C s 95 27.542841 4 C s 178 -13.974013 7 C py 231 13.337321 9 C px 176 9.476904 7 C s 258 -7.760972 10 N px 230 7.633764 9 C s 150 7.193754 6 C px 122 -7.074581 5 C s 339 -6.835277 13 C px Vector 117 Occ=0.000000D+00 E= 5.008234D-01 MO Center= -1.1D-01, -7.1D-01, 9.6D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 8.905596 9 C pz 257 -7.922494 10 N s 150 7.687787 6 C px 96 7.056618 4 C px 43 6.515827 2 N py 177 -6.466367 7 C px 258 -6.428951 10 N px 14 6.297845 1 O s 42 -6.146307 2 N px 231 6.065654 9 C px Vector 118 Occ=0.000000D+00 E= 5.084160D-01 MO Center= -4.4D-02, 1.7D-01, -3.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -27.624301 6 C s 95 25.341823 4 C s 178 -10.119911 7 C py 231 8.905419 9 C px 150 7.106237 6 C px 176 7.094047 7 C s 230 6.080868 9 C s 340 5.703645 13 C py 122 -5.584279 5 C s 257 -5.097061 10 N s Vector 119 Occ=0.000000D+00 E= 5.127788D-01 MO Center= -4.3D-01, -1.9D-01, -4.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -37.680080 6 C s 95 35.014003 4 C s 232 16.645416 9 C py 178 -13.115927 7 C py 177 12.164860 7 C px 233 11.001141 9 C pz 97 10.754780 4 C py 257 -10.326906 10 N s 259 -8.435835 10 N py 96 7.969448 4 C px Vector 120 Occ=0.000000D+00 E= 5.179786D-01 MO Center= 2.8D-01, 1.8D-01, 8.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.709548 2 N s 95 -6.422032 4 C s 177 -5.076766 7 C px 124 -4.795883 5 C py 68 -4.636899 3 O s 340 -4.632647 13 C py 203 4.485869 8 O s 91 4.352662 4 C s 96 4.201546 4 C px 341 4.220465 13 C pz Vector 121 Occ=0.000000D+00 E= 5.393865D-01 MO Center= 9.5D-02, -3.7D-01, -1.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 17.290070 6 C s 95 -13.321644 4 C s 257 -9.867131 10 N s 231 -9.026707 9 C px 365 -6.568401 14 O s 284 6.059248 11 O s 41 5.814583 2 N s 258 5.742542 10 N px 178 5.635780 7 C py 68 -5.524671 3 O s Vector 122 Occ=0.000000D+00 E= 5.411777D-01 MO Center= -8.6D-01, 5.2D-01, -5.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 20.713874 10 N s 41 10.628094 2 N s 284 -9.488034 11 O s 341 -6.380567 13 C pz 95 -6.104544 4 C s 311 -6.055870 12 O s 68 -5.381213 3 O s 232 -5.340693 9 C py 97 5.005153 4 C py 98 4.941114 4 C pz Vector 123 Occ=0.000000D+00 E= 5.451415D-01 MO Center= -7.8D-01, -1.1D+00, -5.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 28.183532 6 C s 95 -23.060487 4 C s 41 -14.862425 2 N s 96 -8.717072 4 C px 177 -8.714341 7 C px 231 -8.672532 9 C px 257 -7.963565 10 N s 68 7.770137 3 O s 340 -7.465126 13 C py 42 7.318863 2 N px Vector 124 Occ=0.000000D+00 E= 5.527618D-01 MO Center= -9.0D-01, 9.1D-01, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.326200 6 C s 95 -7.681349 4 C s 341 -7.480755 13 C pz 231 -7.055948 9 C px 311 -4.799940 12 O s 150 -4.202451 6 C px 97 -3.929178 4 C py 43 3.598698 2 N py 284 -3.537760 11 O s 122 3.409023 5 C s Vector 125 Occ=0.000000D+00 E= 5.710854D-01 MO Center= -5.8D-01, 2.0D-01, -1.2D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 21.283912 6 C s 95 -16.399352 4 C s 365 -15.686248 14 O s 231 -15.058659 9 C px 257 -13.931754 10 N s 41 10.903974 2 N s 178 8.793215 7 C py 122 7.441998 5 C s 341 -7.433010 13 C pz 176 -6.557617 7 C s Vector 126 Occ=0.000000D+00 E= 5.739892D-01 MO Center= -3.4D-01, -8.5D-01, -2.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 24.685022 2 N s 257 -20.003711 10 N s 14 -14.361408 1 O s 97 9.333833 4 C py 311 9.212858 12 O s 43 -7.307099 2 N py 284 6.657660 11 O s 231 -6.077596 9 C px 95 -5.106288 4 C s 68 -5.070918 3 O s Vector 127 Occ=0.000000D+00 E= 5.954115D-01 MO Center= 2.9D-01, -2.3D-01, 9.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 16.639506 2 N s 149 15.852850 6 C s 95 -12.637810 4 C s 68 -10.369074 3 O s 178 6.765298 7 C py 176 -5.031840 7 C s 122 4.945784 5 C s 177 -4.777304 7 C px 42 -4.301199 2 N px 231 -4.287163 9 C px Vector 128 Occ=0.000000D+00 E= 6.170283D-01 MO Center= 1.4D-02, 6.4D-01, 2.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 16.135429 6 C s 311 15.735735 12 O s 95 -11.856557 4 C s 257 -11.402596 10 N s 260 -10.575627 10 N pz 284 -8.996027 11 O s 178 7.221964 7 C py 258 -6.861530 10 N px 177 -6.764222 7 C px 122 5.349158 5 C s Vector 129 Occ=0.000000D+00 E= 6.256497D-01 MO Center= 1.4D+00, -3.7D-01, 5.0D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 19.086772 6 C s 95 -16.422917 4 C s 311 7.617475 12 O s 284 -7.253630 11 O s 177 -7.096083 7 C px 178 6.677571 7 C py 260 -6.037518 10 N pz 340 -5.806749 13 C py 14 -4.688633 1 O s 258 -4.317175 10 N px Vector 130 Occ=0.000000D+00 E= 6.435970D-01 MO Center= 7.2D-01, -1.6D-01, 2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.508623 3 O s 284 -8.451516 11 O s 42 7.840260 2 N px 257 7.398699 10 N s 14 -6.924434 1 O s 260 -5.615247 10 N pz 43 -5.260007 2 N py 365 -5.072327 14 O s 149 -4.795325 6 C s 311 4.622869 12 O s Vector 131 Occ=0.000000D+00 E= 6.506034D-01 MO Center= 2.0D-01, -6.9D-01, -1.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 14.222373 3 O s 42 10.555852 2 N px 14 -10.378690 1 O s 284 8.807020 11 O s 43 -7.108410 2 N py 95 6.639994 4 C s 149 -6.665885 6 C s 150 5.584900 6 C px 311 -5.400261 12 O s 41 -5.243204 2 N s Vector 132 Occ=0.000000D+00 E= 6.631762D-01 MO Center= 1.3D+00, 9.6D-02, 2.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 24.331388 6 C s 95 -21.756295 4 C s 150 -11.139336 6 C px 231 -10.720039 9 C px 178 8.862610 7 C py 42 7.300352 2 N px 96 -7.173866 4 C px 68 7.002876 3 O s 340 -5.854752 13 C py 122 5.778107 5 C s Vector 133 Occ=0.000000D+00 E= 6.674135D-01 MO Center= -5.8D-02, 7.5D-01, 1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 23.261280 6 C s 95 -20.880043 4 C s 284 -14.439290 11 O s 178 11.693421 7 C py 311 10.846082 12 O s 260 -9.270950 10 N pz 232 -8.026544 9 C py 231 -7.374843 9 C px 258 -6.801984 10 N px 177 -6.576674 7 C px Vector 134 Occ=0.000000D+00 E= 6.726538D-01 MO Center= 1.0D+00, -1.7D-01, 7.0D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 14.746126 6 C s 95 -12.264494 4 C s 340 -6.164508 13 C py 177 -5.725908 7 C px 41 4.499344 2 N s 176 -4.099267 7 C s 122 3.476404 5 C s 14 -3.441149 1 O s 233 -3.296463 9 C pz 392 -2.895426 16 H s Vector 135 Occ=0.000000D+00 E= 6.882634D-01 MO Center= 3.4D-01, -1.8D+00, -2.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 17.209114 1 O s 68 -14.311318 3 O s 42 -11.686676 2 N px 149 10.184942 6 C s 43 8.883464 2 N py 95 -8.241215 4 C s 97 -5.310338 4 C py 123 -5.301751 5 C px 257 -4.879297 10 N s 177 -4.581755 7 C px Vector 136 Occ=0.000000D+00 E= 6.955989D-01 MO Center= 1.7D-01, 3.7D-02, -1.8D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.052966 6 C s 95 -9.547133 4 C s 41 -8.753567 2 N s 68 6.802630 3 O s 96 -6.135076 4 C px 421 5.759624 19 H s 42 5.532517 2 N px 97 -5.205192 4 C py 150 -4.089455 6 C px 91 -3.451150 4 C s Vector 137 Occ=0.000000D+00 E= 7.027739D-01 MO Center= 8.8D-01, -4.7D-01, -5.4D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.213554 2 N s 14 -5.056755 1 O s 97 4.790162 4 C py 147 3.716914 6 C py 119 3.602907 5 C px 227 -3.522698 9 C px 421 -3.297255 19 H s 91 3.271716 4 C s 43 -3.195558 2 N py 173 -2.880061 7 C px Vector 138 Occ=0.000000D+00 E= 7.110629D-01 MO Center= 1.1D+00, -4.1D-01, 2.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 15.688262 6 C s 95 -12.798711 4 C s 232 -8.003919 9 C py 178 7.031952 7 C py 41 -6.343554 2 N s 97 -4.747309 4 C py 233 -4.465277 9 C pz 98 -4.421428 4 C pz 177 -4.133178 7 C px 231 -3.978556 9 C px Vector 139 Occ=0.000000D+00 E= 7.256111D-01 MO Center= 5.2D-01, -6.5D-01, 4.1D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 9.825779 2 N s 95 -8.112491 4 C s 14 -7.053406 1 O s 149 5.860068 6 C s 340 -4.807806 13 C py 177 -4.084690 7 C px 97 4.014479 4 C py 124 -3.925863 5 C py 284 -3.887621 11 O s 43 -3.282954 2 N py Vector 140 Occ=0.000000D+00 E= 7.415886D-01 MO Center= -6.9D-03, 2.8D-01, -2.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -16.258970 6 C s 95 15.806955 4 C s 177 8.838680 7 C px 340 7.427072 13 C py 311 -4.861722 12 O s 176 4.488833 7 C s 260 4.341047 10 N pz 178 -4.223612 7 C py 230 4.079385 9 C s 284 3.991098 11 O s Vector 141 Occ=0.000000D+00 E= 7.548789D-01 MO Center= 6.2D-01, -3.3D-01, -1.7D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -7.271945 6 C s 95 7.039417 4 C s 14 5.507800 1 O s 43 5.141096 2 N py 340 4.749384 13 C py 42 -4.545365 2 N px 91 4.406084 4 C s 124 3.855088 5 C py 68 -3.595138 3 O s 150 3.139038 6 C px Vector 142 Occ=0.000000D+00 E= 7.574030D-01 MO Center= 4.2D-01, 3.8D-01, 5.1D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.551041 10 N s 311 -7.156878 12 O s 149 -5.193969 6 C s 340 5.063357 13 C py 95 4.783649 4 C s 14 4.759616 1 O s 97 -4.271890 4 C py 43 3.779038 2 N py 68 -3.364244 3 O s 260 3.309619 10 N pz Vector 143 Occ=0.000000D+00 E= 7.712545D-01 MO Center= 7.1D-02, 3.2D-01, -9.0D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 11.614149 4 C s 149 -11.048471 6 C s 284 6.487279 11 O s 177 5.121379 7 C px 258 4.658561 10 N px 178 -4.032695 7 C py 260 3.979970 10 N pz 232 3.590148 9 C py 339 -3.400116 13 C px 311 -3.235841 12 O s Vector 144 Occ=0.000000D+00 E= 7.753929D-01 MO Center= 4.0D-01, -6.7D-02, 1.4D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -10.200980 6 C s 95 9.473035 4 C s 257 7.130011 10 N s 150 6.446503 6 C px 231 6.098694 9 C px 226 5.301874 9 C s 68 -4.608179 3 O s 96 4.195288 4 C px 337 -3.959369 13 C pz 365 -3.570676 14 O s Vector 145 Occ=0.000000D+00 E= 7.834526D-01 MO Center= -5.0D-01, 1.2D-01, -8.5D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 -6.103769 9 C pz 341 5.896226 13 C pz 95 5.577596 4 C s 227 -5.438473 9 C px 411 -5.185733 18 H s 311 -5.060832 12 O s 339 -4.953677 13 C px 260 4.740624 10 N pz 172 4.629357 7 C s 97 4.519190 4 C py Vector 146 Occ=0.000000D+00 E= 8.009715D-01 MO Center= 2.0D-01, -5.7D-01, 2.8D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -11.026650 6 C s 95 10.457812 4 C s 41 -7.538987 2 N s 178 -5.450930 7 C py 257 -5.052755 10 N s 232 4.932056 9 C py 340 4.418637 13 C py 97 -3.906647 4 C py 284 3.921447 11 O s 124 3.804856 5 C py Vector 147 Occ=0.000000D+00 E= 8.016243D-01 MO Center= 4.2D-01, -1.5D-01, -1.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.945406 6 C s 257 -7.158481 10 N s 41 -6.161834 2 N s 95 -5.715373 4 C s 97 -5.170862 4 C py 227 -4.162325 9 C px 177 -3.486665 7 C px 178 3.239085 7 C py 91 -3.201578 4 C s 311 3.214968 12 O s Vector 148 Occ=0.000000D+00 E= 8.126261D-01 MO Center= 6.0D-01, -6.7D-01, -5.7D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 5.080619 9 C py 257 -4.431666 10 N s 284 3.997722 11 O s 68 3.961968 3 O s 42 3.701483 2 N px 149 -3.689030 6 C s 150 -3.162407 6 C px 411 3.096426 18 H s 177 3.050379 7 C px 123 2.729968 5 C px Vector 149 Occ=0.000000D+00 E= 8.240767D-01 MO Center= 6.3D-01, -6.9D-01, 1.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 5.538456 5 C py 149 5.202923 6 C s 123 -4.831802 5 C px 381 4.805939 15 H s 120 4.361738 5 C py 178 4.271299 7 C py 226 -3.878775 9 C s 334 3.624002 13 C s 411 -3.451420 18 H s 95 -3.406206 4 C s Vector 150 Occ=0.000000D+00 E= 8.302776D-01 MO Center= 5.7D-01, 4.9D-01, 1.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.564279 6 C s 95 -7.092056 4 C s 232 -6.617524 9 C py 257 5.016828 10 N s 260 -4.803063 10 N pz 178 4.523481 7 C py 228 -4.001611 9 C py 284 -3.636162 11 O s 97 -3.255644 4 C py 41 -2.831927 2 N s Vector 151 Occ=0.000000D+00 E= 8.393119D-01 MO Center= 6.6D-01, 8.7D-03, 8.4D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 10.513888 6 C px 95 9.300145 4 C s 149 -8.211077 6 C s 146 5.936320 6 C px 174 -5.727056 7 C py 145 -5.554431 6 C s 392 -5.308811 16 H s 391 -5.119120 16 H s 335 5.045835 13 C px 231 4.899285 9 C px Vector 152 Occ=0.000000D+00 E= 8.481647D-01 MO Center= 8.5D-01, -5.0D-02, -6.3D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -7.127804 6 C s 95 6.515999 4 C s 177 6.014632 7 C px 124 4.692715 5 C py 92 -4.434463 4 C px 232 3.967312 9 C py 381 3.367819 15 H s 258 3.320260 10 N px 334 -3.316060 13 C s 120 3.203234 5 C py Vector 153 Occ=0.000000D+00 E= 8.659493D-01 MO Center= 1.2D+00, 1.3D-01, 1.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -22.406369 6 C s 95 21.411638 4 C s 150 9.203226 6 C px 231 8.211743 9 C px 118 6.868812 5 C s 178 -6.792838 7 C py 176 5.845329 7 C s 230 5.403170 9 C s 97 4.981793 4 C py 96 4.750089 4 C px Vector 154 Occ=0.000000D+00 E= 8.881809D-01 MO Center= 6.5D-01, 6.3D-01, 4.0D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.683766 10 N s 226 -4.246857 9 C s 365 -3.681515 14 O s 258 3.517211 10 N px 259 -3.240841 10 N py 92 -3.115796 4 C px 119 -3.111984 5 C px 311 -2.737534 12 O s 253 2.534053 10 N s 228 -2.420262 9 C py Vector 155 Occ=0.000000D+00 E= 9.002052D-01 MO Center= 1.8D+00, -4.0D-01, 3.6D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.626383 6 C s 149 -7.163956 6 C s 95 6.692881 4 C s 147 -6.600251 6 C py 119 -5.787708 5 C px 118 -5.734172 5 C s 227 4.673430 9 C px 173 4.577466 7 C px 203 -4.420499 8 O s 150 3.826508 6 C px Vector 156 Occ=0.000000D+00 E= 9.105623D-01 MO Center= 1.0D+00, -5.9D-01, 2.0D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 6.685862 6 C s 150 5.739434 6 C px 173 -4.352129 7 C px 227 -4.358883 9 C px 177 -3.858014 7 C px 124 -3.492960 5 C py 392 -3.406285 16 H s 118 3.053274 5 C s 257 -2.967642 10 N s 391 -2.967023 16 H s Vector 157 Occ=0.000000D+00 E= 9.245730D-01 MO Center= 1.3D+00, 8.6D-01, 4.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.281840 4 C s 149 -8.966135 6 C s 226 5.511904 9 C s 177 4.148076 7 C px 257 -3.807215 10 N s 335 -2.680045 13 C px 176 2.610558 7 C s 97 2.283466 4 C py 178 -2.247843 7 C py 204 -2.226870 8 O px Vector 158 Occ=0.000000D+00 E= 9.357133D-01 MO Center= 4.6D-01, -5.1D-01, -2.0D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.508914 4 C s 41 -7.647471 2 N s 93 -5.142356 4 C py 334 4.968742 13 C s 145 -4.611936 6 C s 37 -4.270755 2 N s 118 -3.606110 5 C s 172 3.452869 7 C s 150 -3.118834 6 C px 119 2.607918 5 C px Vector 159 Occ=0.000000D+00 E= 9.446329D-01 MO Center= 2.4D-01, -2.4D-01, -2.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 15.785710 6 C s 95 -13.164924 4 C s 118 -9.699740 5 C s 92 8.048678 4 C px 172 7.033748 7 C s 336 -6.766910 13 C py 227 -6.668920 9 C px 41 6.390345 2 N s 178 6.299912 7 C py 231 -6.221864 9 C px Vector 160 Occ=0.000000D+00 E= 9.600366D-01 MO Center= 7.0D-01, -9.7D-01, -1.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 11.457138 2 N s 91 -9.972404 4 C s 95 -9.312912 4 C s 149 8.444055 6 C s 93 6.511428 4 C py 119 -4.329106 5 C px 147 -4.115402 6 C py 172 3.666007 7 C s 176 -3.461686 7 C s 178 3.460259 7 C py Vector 161 Occ=0.000000D+00 E= 9.702626D-01 MO Center= 9.2D-01, 2.9D-01, 4.7D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 -6.312587 7 C s 145 5.982997 6 C s 41 5.792714 2 N s 118 -4.860921 5 C s 203 4.881127 8 O s 173 -4.693792 7 C px 227 -3.597021 9 C px 92 3.399528 4 C px 177 -2.905409 7 C px 336 -2.607508 13 C py Vector 162 Occ=0.000000D+00 E= 9.824048D-01 MO Center= 7.6D-01, 2.5D-01, -4.4D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.445148 6 C s 118 -4.433684 5 C s 95 -4.279950 4 C s 173 3.722691 7 C px 91 3.208250 4 C s 172 3.087417 7 C s 257 3.018703 10 N s 41 -2.839498 2 N s 145 -2.846069 6 C s 203 -2.646116 8 O s Vector 163 Occ=0.000000D+00 E= 9.862221D-01 MO Center= 4.6D-01, -3.7D-01, 1.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.408982 9 C s 93 7.559338 4 C py 118 -6.761789 5 C s 334 -6.782426 13 C s 203 -6.332191 8 O s 145 5.626118 6 C s 173 5.113034 7 C px 149 -4.635619 6 C s 335 -4.414551 13 C px 231 4.348297 9 C px Vector 164 Occ=0.000000D+00 E= 9.995265D-01 MO Center= 3.8D-01, 6.2D-01, 9.3D-03, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.764176 4 C s 149 -6.717588 6 C s 174 -5.850438 7 C py 232 5.824205 9 C py 334 5.273969 13 C s 145 -4.882015 6 C s 228 4.826399 9 C py 257 -4.690922 10 N s 173 3.952792 7 C px 178 -3.922476 7 C py Vector 165 Occ=0.000000D+00 E= 1.013416D+00 MO Center= -3.9D-01, -7.2D-01, -3.3D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 4.776753 4 C px 118 -4.796439 5 C s 226 -4.588138 9 C s 173 -4.186097 7 C px 150 3.873857 6 C px 145 3.700856 6 C s 229 -3.509534 9 C pz 123 -3.157800 5 C px 336 -3.022417 13 C py 98 2.783835 4 C pz Vector 166 Occ=0.000000D+00 E= 1.026254D+00 MO Center= 1.0D-01, 5.3D-01, 2.9D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 19.623260 6 C s 95 -15.208392 4 C s 177 -9.869410 7 C px 257 -9.879094 10 N s 203 6.613970 8 O s 340 -5.433504 13 C py 122 5.121224 5 C s 174 -4.864852 7 C py 176 -4.015347 7 C s 231 -3.951947 9 C px Vector 167 Occ=0.000000D+00 E= 1.031550D+00 MO Center= -3.3D-01, -7.5D-01, -2.8D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 8.122279 4 C px 118 -7.029976 5 C s 226 -6.720231 9 C s 149 5.888354 6 C s 336 -5.663554 13 C py 227 -5.461170 9 C px 173 -5.358452 7 C px 119 5.146559 5 C px 95 -4.570777 4 C s 172 4.194622 7 C s Vector 168 Occ=0.000000D+00 E= 1.042377D+00 MO Center= 6.5D-02, 3.2D-01, 3.9D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 18.404544 6 C s 95 -15.254485 4 C s 91 -8.629961 4 C s 177 -5.986190 7 C px 231 -5.801666 9 C px 178 5.260286 7 C py 257 -5.208003 10 N s 228 4.811581 9 C py 147 -4.368484 6 C py 119 -4.181647 5 C px Vector 169 Occ=0.000000D+00 E= 1.052831D+00 MO Center= -4.9D-01, -8.7D-01, -4.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.225970 4 C s 41 4.623633 2 N s 203 -4.520849 8 O s 149 -4.181507 6 C s 68 -3.921331 3 O s 174 3.758698 7 C py 257 -3.481376 10 N s 93 -3.387592 4 C py 39 -3.338808 2 N py 226 3.182076 9 C s Vector 170 Occ=0.000000D+00 E= 1.065096D+00 MO Center= 1.5D-01, 9.4D-01, 2.8D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.683827 4 C s 149 -8.493501 6 C s 172 7.264547 7 C s 41 -4.450035 2 N s 284 -4.109800 11 O s 203 -4.048389 8 O s 257 4.053360 10 N s 177 3.344871 7 C px 176 2.928551 7 C s 226 -2.931225 9 C s Vector 171 Occ=0.000000D+00 E= 1.097127D+00 MO Center= 7.8D-01, 2.7D-01, 4.8D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.123626 6 C s 95 -8.222079 4 C s 257 -6.215755 10 N s 226 6.022706 9 C s 172 -5.861379 7 C s 232 -5.230086 9 C py 178 4.733507 7 C py 174 -4.299919 7 C py 118 4.089140 5 C s 173 3.796630 7 C px Vector 172 Occ=0.000000D+00 E= 1.101203D+00 MO Center= 7.7D-02, 3.3D-01, 2.3D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -7.907805 9 C s 118 7.634393 5 C s 145 -5.786035 6 C s 257 -5.048899 10 N s 172 4.911315 7 C s 311 4.350244 12 O s 91 -3.926278 4 C s 146 3.167493 6 C px 335 2.927960 13 C px 178 2.891318 7 C py Vector 173 Occ=0.000000D+00 E= 1.108903D+00 MO Center= 2.2D-02, -5.7D-01, -2.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -9.239494 4 C s 41 8.509920 2 N s 118 -8.341174 5 C s 91 8.212483 4 C s 149 8.182232 6 C s 145 7.514062 6 C s 334 -5.664862 13 C s 257 5.074764 10 N s 173 -4.424933 7 C px 120 -4.105150 5 C py Vector 174 Occ=0.000000D+00 E= 1.129730D+00 MO Center= 7.3D-01, 3.6D-01, 2.9D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.208450 4 C s 149 -8.150184 6 C s 91 -6.839375 4 C s 118 6.277677 5 C s 145 -5.626619 6 C s 334 4.860218 13 C s 146 3.531349 6 C px 340 3.500636 13 C py 120 3.391433 5 C py 93 -3.236119 4 C py Vector 175 Occ=0.000000D+00 E= 1.140425D+00 MO Center= 7.6D-01, -2.1D-01, 2.2D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 16.043187 6 C s 118 -12.377206 5 C s 172 -12.124140 7 C s 91 11.645317 4 C s 226 11.137885 9 C s 334 -10.887032 13 C s 174 9.332491 7 C py 146 -8.533457 6 C px 149 -7.924271 6 C s 95 7.280831 4 C s Vector 176 Occ=0.000000D+00 E= 1.160251D+00 MO Center= 4.2D-01, 2.5D-01, 7.9D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 5.715450 13 C s 172 -3.808765 7 C s 229 3.749141 9 C pz 227 3.727383 9 C px 91 -3.561163 4 C s 336 3.437502 13 C py 118 3.350083 5 C s 119 -3.203029 5 C px 92 -3.062624 4 C px 145 2.885133 6 C s Vector 177 Occ=0.000000D+00 E= 1.168186D+00 MO Center= 2.1D-01, 2.3D-01, 1.4D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 10.484394 9 C px 149 -9.858323 6 C s 95 9.405001 4 C s 172 -8.963038 7 C s 173 7.935715 7 C px 226 6.971816 9 C s 145 -5.833791 6 C s 336 4.912760 13 C py 334 3.892879 13 C s 118 3.680626 5 C s Vector 178 Occ=0.000000D+00 E= 1.196090D+00 MO Center= -1.7D-02, -5.5D-01, -3.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.424751 4 C s 149 -10.031013 6 C s 226 -8.590989 9 C s 334 7.937033 13 C s 172 7.277630 7 C s 91 -5.633487 4 C s 145 -5.248042 6 C s 335 4.278733 13 C px 177 3.703538 7 C px 233 3.429644 9 C pz Vector 179 Occ=0.000000D+00 E= 1.201902D+00 MO Center= 9.9D-03, 5.0D-01, 3.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 14.500104 7 C s 226 -11.929644 9 C s 118 11.311847 5 C s 145 -7.359252 6 C s 91 -7.309178 4 C s 173 -6.221136 7 C px 227 -6.020287 9 C px 253 5.738993 10 N s 257 -5.275884 10 N s 146 5.232538 6 C px Vector 180 Occ=0.000000D+00 E= 1.209744D+00 MO Center= 4.7D-01, 1.1D-01, 2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 12.248557 6 C s 95 -10.569142 4 C s 178 6.612297 7 C py 118 -5.878093 5 C s 145 5.344382 6 C s 231 -4.395787 9 C px 172 3.750708 7 C s 91 3.700213 4 C s 122 3.209174 5 C s 176 -3.042111 7 C s Vector 181 Occ=0.000000D+00 E= 1.217671D+00 MO Center= -1.6D-01, 4.1D-01, 4.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 8.207006 5 C s 91 -6.960883 4 C s 253 -4.872905 10 N s 41 -4.845591 2 N s 145 -4.591476 6 C s 68 4.117150 3 O s 257 3.926311 10 N s 173 3.851122 7 C px 226 3.621004 9 C s 92 -3.431130 4 C px Vector 182 Occ=0.000000D+00 E= 1.230485D+00 MO Center= -5.4D-02, -4.8D-01, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 16.741845 6 C s 95 -14.694052 4 C s 172 5.721905 7 C s 177 -5.597685 7 C px 37 4.856999 2 N s 178 4.853322 7 C py 176 -4.790112 7 C s 340 -4.634214 13 C py 122 4.223935 5 C s 41 4.036389 2 N s Vector 183 Occ=0.000000D+00 E= 1.231324D+00 MO Center= 3.2D-01, 3.9D-01, 2.7D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 12.139444 6 C s 95 -10.714027 4 C s 172 7.431979 7 C s 226 -7.288280 9 C s 178 6.802713 7 C py 232 -5.478839 9 C py 118 -4.863839 5 C s 334 -4.436134 13 C s 91 4.249185 4 C s 145 3.847061 6 C s Vector 184 Occ=0.000000D+00 E= 1.245343D+00 MO Center= -5.2D-01, -1.1D+00, -3.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 9.252853 6 C s 95 -7.653609 4 C s 178 4.797627 7 C py 231 -3.508809 9 C px 93 3.224681 4 C py 37 3.104070 2 N s 232 -2.828445 9 C py 38 2.635069 2 N px 118 -2.606037 5 C s 41 2.589869 2 N s Vector 185 Occ=0.000000D+00 E= 1.250810D+00 MO Center= -1.4D-01, -9.0D-01, -5.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.335954 6 C s 95 -8.550835 4 C s 334 6.247484 13 C s 232 -4.826564 9 C py 118 -4.653826 5 C s 178 4.567889 7 C py 231 -4.588405 9 C px 365 -3.982570 14 O s 233 -3.532818 9 C pz 37 3.100189 2 N s Vector 186 Occ=0.000000D+00 E= 1.255296D+00 MO Center= -5.7D-01, -3.3D-01, -2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -5.959256 5 C s 91 5.721491 4 C s 172 3.872782 7 C s 93 3.538092 4 C py 92 3.441659 4 C px 334 -3.166960 13 C s 68 3.030289 3 O s 14 2.938520 1 O s 37 -2.818932 2 N s 119 2.460565 5 C px Vector 187 Occ=0.000000D+00 E= 1.260890D+00 MO Center= 6.5D-01, 4.2D-01, 4.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.768472 5 C s 145 -8.632359 6 C s 172 5.453491 7 C s 149 4.868027 6 C s 95 -4.380908 4 C s 146 3.337032 6 C px 91 -3.181509 4 C s 178 3.190870 7 C py 92 -2.953698 4 C px 334 -2.921409 13 C s Vector 188 Occ=0.000000D+00 E= 1.264358D+00 MO Center= 2.4D-01, 6.4D-01, 9.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.095029 4 C s 95 4.976317 4 C s 178 -4.947345 7 C py 149 -4.883331 6 C s 203 3.946021 8 O s 257 -3.394239 10 N s 147 3.336748 6 C py 172 -3.239108 7 C s 119 3.219790 5 C px 284 -2.922360 11 O s Vector 189 Occ=0.000000D+00 E= 1.269049D+00 MO Center= 1.4D-02, 3.2D-01, 7.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 15.569590 6 C s 172 -9.370668 7 C s 118 -9.035351 5 C s 149 -6.307502 6 C s 146 -5.921585 6 C px 120 -5.806213 5 C py 95 5.503112 4 C s 174 4.981821 7 C py 68 4.610016 3 O s 334 -4.470632 13 C s Vector 190 Occ=0.000000D+00 E= 1.280899D+00 MO Center= -4.1D-01, -3.4D-01, -5.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.143100 6 C s 118 -5.066601 5 C s 41 4.570581 2 N s 365 -4.478772 14 O s 14 -4.007608 1 O s 120 -3.540214 5 C py 146 -2.948117 6 C px 284 2.690904 11 O s 92 -2.669145 4 C px 341 -2.678378 13 C pz Vector 191 Occ=0.000000D+00 E= 1.289041D+00 MO Center= -4.2D-01, 1.8D-02, -2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 6.085505 11 O s 91 5.912079 4 C s 365 4.228590 14 O s 145 -3.406214 6 C s 231 3.233248 9 C px 260 3.177660 10 N pz 334 -2.970272 13 C s 257 -2.917427 10 N s 337 2.750434 13 C pz 341 2.475478 13 C pz Vector 192 Occ=0.000000D+00 E= 1.302020D+00 MO Center= -3.1D-01, -3.0D-01, -1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -18.591690 6 C s 95 17.195102 4 C s 145 8.432533 6 C s 178 -6.119626 7 C py 231 5.570502 9 C px 311 5.507457 12 O s 176 5.389365 7 C s 230 4.211900 9 C s 340 4.148324 13 C py 256 -4.088762 10 N pz Vector 193 Occ=0.000000D+00 E= 1.307041D+00 MO Center= 5.3D-02, -7.1D-02, 1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 6.571682 9 C s 68 -5.543073 3 O s 173 5.249488 7 C px 41 4.816890 2 N s 334 4.579746 13 C s 95 4.047239 4 C s 227 3.839739 9 C px 149 -3.461274 6 C s 311 -3.335686 12 O s 42 -3.306019 2 N px Vector 194 Occ=0.000000D+00 E= 1.318728D+00 MO Center= 5.4D-02, -5.4D-01, -4.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 16.404224 6 C s 95 -14.231364 4 C s 178 6.586394 7 C py 334 6.498690 13 C s 93 -5.016255 4 C py 92 4.578864 4 C px 257 4.577444 10 N s 232 -4.342381 9 C py 177 -4.099135 7 C px 172 -3.851484 7 C s Vector 195 Occ=0.000000D+00 E= 1.327484D+00 MO Center= -2.9D-01, 4.1D-02, -4.5D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.222185 6 C s 95 -7.886500 4 C s 14 5.358521 1 O s 91 5.130475 4 C s 231 -5.011298 9 C px 178 4.302297 7 C py 172 -3.933669 7 C s 68 -3.676795 3 O s 226 -3.647662 9 C s 122 3.561672 5 C s Vector 196 Occ=0.000000D+00 E= 1.338295D+00 MO Center= -9.3D-02, -3.3D-01, -9.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -8.558497 6 C s 95 7.899516 4 C s 14 6.724778 1 O s 173 -6.424836 7 C px 257 6.015401 10 N s 226 -5.649096 9 C s 227 -5.210921 9 C px 311 -5.145121 12 O s 231 5.023516 9 C px 43 4.469241 2 N py Vector 197 Occ=0.000000D+00 E= 1.340474D+00 MO Center= -7.5D-01, 1.8D-01, -4.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.812500 6 C s 95 -7.846407 4 C s 284 -6.628422 11 O s 334 5.192492 13 C s 91 -4.995663 4 C s 340 -4.689015 13 C py 178 4.631377 7 C py 311 4.191225 12 O s 260 -4.073323 10 N pz 258 -3.954973 10 N px Vector 198 Occ=0.000000D+00 E= 1.346866D+00 MO Center= 2.9D-01, 3.8D-01, -4.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.648423 13 C s 118 -6.613116 5 C s 172 5.962988 7 C s 228 4.924186 9 C py 226 -4.591132 9 C s 147 -4.364614 6 C py 311 -4.207332 12 O s 260 4.093592 10 N pz 174 -3.969474 7 C py 233 -3.120984 9 C pz Vector 199 Occ=0.000000D+00 E= 1.357516D+00 MO Center= -7.1D-02, 1.0D+00, 5.3D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 9.357208 7 C s 311 5.166149 12 O s 41 5.107185 2 N s 227 -5.105570 9 C px 257 -4.919272 10 N s 145 -4.738480 6 C s 226 -4.711700 9 C s 365 -4.310504 14 O s 260 -4.199719 10 N pz 149 4.075548 6 C s Vector 200 Occ=0.000000D+00 E= 1.360577D+00 MO Center= 3.7D-01, 4.8D-01, 3.1D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 13.053534 5 C s 145 -10.993790 6 C s 172 9.036915 7 C s 120 6.009761 5 C py 146 5.365633 6 C px 226 -4.911696 9 C s 149 4.348813 6 C s 92 -3.876788 4 C px 227 -3.717361 9 C px 95 -3.449144 4 C s Vector 201 Occ=0.000000D+00 E= 1.372419D+00 MO Center= -5.7D-01, -1.2D-01, -1.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -5.776550 5 C s 14 5.568973 1 O s 253 -4.377455 10 N s 91 4.266620 4 C s 365 3.830965 14 O s 38 -3.787267 2 N px 68 -3.489080 3 O s 43 3.317433 2 N py 334 -3.054191 13 C s 42 -3.014853 2 N px Vector 202 Occ=0.000000D+00 E= 1.386807D+00 MO Center= 1.4D-01, 1.4D-03, -8.2D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 6.261721 12 O s 284 -5.523769 11 O s 41 5.124861 2 N s 227 4.842009 9 C px 260 -4.225707 10 N pz 336 4.238769 13 C py 91 4.137994 4 C s 256 -4.149182 10 N pz 93 4.046280 4 C py 95 -3.889544 4 C s Vector 203 Occ=0.000000D+00 E= 1.397300D+00 MO Center= 2.8D-01, 1.5D-01, 8.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.032592 5 C s 145 -8.934936 6 C s 334 -7.047149 13 C s 172 6.976525 7 C s 92 -4.955546 4 C px 227 -4.894994 9 C px 14 -4.741417 1 O s 149 -4.492880 6 C s 41 4.260941 2 N s 38 4.197523 2 N px Vector 204 Occ=0.000000D+00 E= 1.415544D+00 MO Center= -3.8D-01, -3.6D-01, -2.6D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 9.659678 13 C s 93 -6.225097 4 C py 118 6.237607 5 C s 311 5.834074 12 O s 37 -5.225435 2 N s 257 -5.233934 10 N s 42 -5.127902 2 N px 227 5.130453 9 C px 14 4.837733 1 O s 149 4.754481 6 C s Vector 205 Occ=0.000000D+00 E= 1.425772D+00 MO Center= 1.2D+00, 2.1D-01, 3.7D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.578781 4 C s 172 8.399087 7 C s 149 -7.565985 6 C s 226 -7.341003 9 C s 173 -5.783347 7 C px 145 5.499035 6 C s 227 -5.491025 9 C px 91 -3.683997 4 C s 119 -3.389597 5 C px 150 3.295809 6 C px Vector 206 Occ=0.000000D+00 E= 1.430464D+00 MO Center= -7.9D-01, 1.3D-01, -2.6D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 9.423989 11 O s 95 9.281838 4 C s 149 -9.209786 6 C s 92 7.962397 4 C px 68 -7.532528 3 O s 118 -6.084640 5 C s 257 -5.902058 10 N s 260 5.901421 10 N pz 42 -5.457594 2 N px 340 5.368290 13 C py Vector 207 Occ=0.000000D+00 E= 1.440989D+00 MO Center= 9.8D-02, -6.1D-01, -1.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 9.184016 6 C s 145 -7.558440 6 C s 95 -7.409656 4 C s 68 6.777379 3 O s 231 -5.100778 9 C px 42 4.547260 2 N px 334 3.639073 13 C s 365 -3.629171 14 O s 172 3.526904 7 C s 178 3.509483 7 C py Vector 208 Occ=0.000000D+00 E= 1.463062D+00 MO Center= 2.7D-01, -8.5D-01, -1.9D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 -9.174354 7 C s 147 8.819634 6 C py 91 6.785389 4 C s 119 5.915750 5 C px 174 5.323308 7 C py 334 -4.604221 13 C s 149 -3.867915 6 C s 118 3.481344 5 C s 173 -3.496069 7 C px 42 3.384219 2 N px Vector 209 Occ=0.000000D+00 E= 1.470466D+00 MO Center= 3.2D-01, -8.1D-01, -1.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 9.042017 4 C px 119 8.950152 5 C px 118 -8.447466 5 C s 91 7.953484 4 C s 147 6.434550 6 C py 172 -6.059510 7 C s 93 -4.958696 4 C py 174 4.404251 7 C py 336 -4.144077 13 C py 228 -3.696400 9 C py Vector 210 Occ=0.000000D+00 E= 1.479235D+00 MO Center= -1.2D-01, -1.4D-01, -2.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 17.444113 13 C s 226 -10.967902 9 C s 149 8.133923 6 C s 228 6.947875 9 C py 145 -6.611052 6 C s 95 -5.796585 4 C s 335 5.716891 13 C px 68 4.725580 3 O s 41 -4.542351 2 N s 229 4.437722 9 C pz Vector 211 Occ=0.000000D+00 E= 1.490683D+00 MO Center= 8.4D-01, -5.7D-01, 4.9D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 14.792032 4 C s 334 -10.531450 13 C s 119 7.692314 5 C px 173 -6.954239 7 C px 118 -6.469796 5 C s 147 6.138147 6 C py 145 5.044899 6 C s 174 4.745352 7 C py 228 -4.481653 9 C py 95 -4.217566 4 C s Vector 212 Occ=0.000000D+00 E= 1.503875D+00 MO Center= -1.4D-02, 1.3D-01, 5.5D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 7.932245 9 C s 172 -6.468845 7 C s 334 -5.406391 13 C s 145 4.863889 6 C s 91 4.755888 4 C s 118 -4.738092 5 C s 335 -4.527506 13 C px 41 3.889619 2 N s 93 3.143424 4 C py 149 3.035907 6 C s Vector 213 Occ=0.000000D+00 E= 1.516366D+00 MO Center= 3.5D-01, 6.5D-01, 2.6D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 8.908154 9 C s 173 8.654416 7 C px 227 8.302443 9 C px 145 -5.987936 6 C s 118 -5.623863 5 C s 334 5.218581 13 C s 147 -4.823640 6 C py 174 -4.306500 7 C py 172 -3.923888 7 C s 92 3.223589 4 C px Vector 214 Occ=0.000000D+00 E= 1.520083D+00 MO Center= 9.6D-02, -2.7D-01, -1.9D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.328769 6 C s 95 -7.522153 4 C s 172 5.471759 7 C s 226 -4.113202 9 C s 337 3.689427 13 C pz 284 -3.578560 11 O s 145 -3.401342 6 C s 91 3.358227 4 C s 177 -2.896190 7 C px 178 2.689129 7 C py Vector 215 Occ=0.000000D+00 E= 1.531469D+00 MO Center= -1.1D-01, 1.3D-01, -4.6D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 5.706527 4 C py 173 5.559716 7 C px 147 -5.418758 6 C py 226 5.039420 9 C s 336 4.955039 13 C py 119 -4.776579 5 C px 227 4.550089 9 C px 284 -4.206572 11 O s 334 -4.047969 13 C s 92 -3.841136 4 C px Vector 216 Occ=0.000000D+00 E= 1.544162D+00 MO Center= -1.6D-01, -2.4D-01, -1.9D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.286543 6 C s 95 -8.987414 4 C s 172 8.325160 7 C s 334 -7.277028 13 C s 118 7.194102 5 C s 92 -6.989065 4 C px 119 -6.869325 5 C px 93 5.154477 4 C py 147 -4.888976 6 C py 365 -4.663226 14 O s Vector 217 Occ=0.000000D+00 E= 1.557193D+00 MO Center= 1.2D+00, -6.7D-01, 1.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.990448 6 C s 91 8.221201 4 C s 172 -8.256357 7 C s 226 7.492886 9 C s 118 -5.911351 5 C s 124 -5.591499 5 C py 334 -5.549894 13 C s 120 -5.478089 5 C py 381 -4.931743 15 H s 146 -4.691389 6 C px Vector 218 Occ=0.000000D+00 E= 1.574611D+00 MO Center= -5.8D-02, 5.6D-01, 3.5D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 18.567886 9 C s 173 10.557330 7 C px 172 -7.401272 7 C s 147 -6.258127 6 C py 227 5.842739 9 C px 118 -5.323266 5 C s 257 -3.636353 10 N s 91 -3.415200 4 C s 174 -3.351029 7 C py 336 -3.356982 13 C py Vector 219 Occ=0.000000D+00 E= 1.592817D+00 MO Center= 1.1D+00, 3.7D-01, 4.2D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.725777 13 C s 226 -9.419034 9 C s 118 6.060660 5 C s 95 5.978080 4 C s 145 -5.857330 6 C s 172 5.831655 7 C s 149 -5.705735 6 C s 91 -5.646920 4 C s 93 -5.132482 4 C py 203 4.777208 8 O s Vector 220 Occ=0.000000D+00 E= 1.600048D+00 MO Center= 5.3D-01, -2.0D-01, -6.4D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 9.491414 13 C s 226 -7.453299 9 C s 118 -6.844683 5 C s 68 5.452498 3 O s 335 4.763273 13 C px 150 -4.615381 6 C px 119 4.351169 5 C px 172 -4.301662 7 C s 91 4.259125 4 C s 227 4.081923 9 C px Vector 221 Occ=0.000000D+00 E= 1.615787D+00 MO Center= -1.5D-01, 4.7D-01, -2.3D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 15.329765 4 C s 172 -10.715398 7 C s 334 -10.242306 13 C s 118 -10.132927 5 C s 145 10.151728 6 C s 226 7.332532 9 C s 336 4.241180 13 C py 93 4.134190 4 C py 119 3.685284 5 C px 41 -3.546147 2 N s Vector 222 Occ=0.000000D+00 E= 1.637092D+00 MO Center= -5.1D-02, -2.5D-01, 2.1D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.342233 6 C s 226 -7.071792 9 C s 95 -5.602087 4 C s 172 4.785455 7 C s 68 3.977996 3 O s 173 -3.897695 7 C px 411 -3.789646 18 H s 178 3.629882 7 C py 227 -3.602599 9 C px 42 3.172160 2 N px Vector 223 Occ=0.000000D+00 E= 1.648883D+00 MO Center= 1.4D+00, 1.4D-01, 3.9D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.835460 6 C s 177 -4.889089 7 C px 95 -4.602824 4 C s 150 4.199304 6 C px 172 3.856578 7 C s 391 -3.543685 16 H s 146 3.477665 6 C px 199 -3.239014 8 O s 334 3.214390 13 C s 118 3.197903 5 C s Vector 224 Occ=0.000000D+00 E= 1.682246D+00 MO Center= -4.0D-01, 4.5D-01, 8.0D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.793488 6 C s 334 5.478925 13 C s 95 -4.161527 4 C s 118 2.653206 5 C s 177 -2.379074 7 C px 93 -2.329067 4 C py 226 2.082329 9 C s 365 -2.086138 14 O s 421 2.059187 19 H s 411 -1.983740 18 H s Vector 225 Occ=0.000000D+00 E= 1.687322D+00 MO Center= -2.4D-01, -7.8D-01, -2.2D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.357482 13 C s 226 -5.301654 9 C s 365 3.181377 14 O s 228 3.008789 9 C py 337 2.534689 13 C pz 173 -2.497596 7 C px 41 -2.452506 2 N s 147 2.275877 6 C py 341 2.282333 13 C pz 150 -2.085919 6 C px Vector 226 Occ=0.000000D+00 E= 1.706891D+00 MO Center= 6.6D-02, 9.8D-02, -1.8D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.334072 10 N s 91 6.560828 4 C s 284 -6.222755 11 O s 149 -5.542724 6 C s 227 5.547238 9 C px 173 5.324176 7 C px 336 5.072598 13 C py 253 4.080578 10 N s 95 3.935210 4 C s 231 3.938969 9 C px Vector 227 Occ=0.000000D+00 E= 1.734177D+00 MO Center= 2.3D-01, -3.4D-01, 1.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.277351 7 C s 145 -4.549584 6 C s 226 -4.400415 9 C s 149 -4.142182 6 C s 95 3.612644 4 C s 68 3.470981 3 O s 91 -3.467944 4 C s 335 3.325644 13 C px 257 -3.055010 10 N s 232 2.889716 9 C py Vector 228 Occ=0.000000D+00 E= 1.745194D+00 MO Center= 8.1D-02, 1.4D-01, 1.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 5.190216 9 C s 149 4.775939 6 C s 95 -4.046156 4 C s 257 -4.027468 10 N s 124 -3.562974 5 C py 150 -3.116365 6 C px 284 3.107848 11 O s 381 -3.072320 15 H s 340 -3.054867 13 C py 120 -2.849334 5 C py Vector 229 Occ=0.000000D+00 E= 1.747672D+00 MO Center= -1.6D-01, -1.2D-01, -9.8D-04, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.882075 6 C s 172 4.561166 7 C s 226 -4.180214 9 C s 95 -3.514731 4 C s 411 -3.470770 18 H s 118 -3.309328 5 C s 228 -2.682642 9 C py 233 -2.544917 9 C pz 253 2.552155 10 N s 178 2.358408 7 C py Vector 230 Occ=0.000000D+00 E= 1.779261D+00 MO Center= -2.5D-01, 4.1D-01, 1.6D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.091862 10 N s 284 -3.916754 11 O s 173 3.802381 7 C px 93 3.652714 4 C py 149 3.289670 6 C s 226 3.128443 9 C s 95 -3.034098 4 C s 147 -2.952179 6 C py 37 2.674966 2 N s 120 -2.526429 5 C py Vector 231 Occ=0.000000D+00 E= 1.798239D+00 MO Center= -7.4D-01, 4.6D-01, 2.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.346173 10 N s 91 8.106657 4 C s 41 5.447334 2 N s 311 -5.094834 12 O s 284 -5.043167 11 O s 118 -4.314916 5 C s 14 -3.725548 1 O s 119 3.385734 5 C px 95 -3.164077 4 C s 307 3.006384 12 O s Vector 232 Occ=0.000000D+00 E= 1.802409D+00 MO Center= -2.2D-01, -7.4D-01, -2.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.039252 2 N s 226 -5.595866 9 C s 253 4.415227 10 N s 335 -4.023123 13 C px 93 3.908522 4 C py 228 -3.662943 9 C py 334 -3.417585 13 C s 95 3.239957 4 C s 149 -3.195119 6 C s 229 -3.208823 9 C pz Vector 233 Occ=0.000000D+00 E= 1.808428D+00 MO Center= -1.5D-01, -2.5D-01, 6.0D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -7.398387 9 C s 91 7.357623 4 C s 253 5.863670 10 N s 37 -5.281881 2 N s 311 4.677470 12 O s 336 4.093556 13 C py 257 -3.625641 10 N s 92 -3.313507 4 C px 227 3.286084 9 C px 231 -2.724956 9 C px Vector 234 Occ=0.000000D+00 E= 1.818917D+00 MO Center= -7.3D-01, -1.7D+00, -5.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 18.183794 2 N s 14 -7.254036 1 O s 68 -6.366651 3 O s 97 5.663661 4 C py 91 -5.140032 4 C s 95 -4.427049 4 C s 257 -4.383519 10 N s 149 3.747553 6 C s 10 3.619094 1 O s 118 3.510365 5 C s Vector 235 Occ=0.000000D+00 E= 1.847717D+00 MO Center= 1.0D-01, -3.0D-01, -8.7D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 12.039571 5 C s 91 -10.182666 4 C s 145 -7.750300 6 C s 173 6.461742 7 C px 226 5.816977 9 C s 227 5.538333 9 C px 257 5.534386 10 N s 14 5.465573 1 O s 93 5.350156 4 C py 119 -4.821692 5 C px Vector 236 Occ=0.000000D+00 E= 1.850511D+00 MO Center= 3.1D-01, 4.5D-02, 1.5D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 15.692931 4 C s 334 -13.505155 13 C s 118 -13.135295 5 C s 226 11.363361 9 C s 145 7.118235 6 C s 172 -6.647337 7 C s 149 6.551456 6 C s 335 -6.544561 13 C px 95 -6.088911 4 C s 146 -5.542236 6 C px Vector 237 Occ=0.000000D+00 E= 1.861053D+00 MO Center= 5.2D-03, -2.6D-01, 6.7D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 -9.569590 7 C s 145 8.758423 6 C s 226 7.295143 9 C s 118 -6.460706 5 C s 227 4.847480 9 C px 95 4.654141 4 C s 149 -4.540498 6 C s 311 -4.548261 12 O s 91 4.001547 4 C s 173 3.611923 7 C px Vector 238 Occ=0.000000D+00 E= 1.871334D+00 MO Center= 4.7D-01, 7.3D-01, 5.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 12.517365 5 C s 145 -11.715162 6 C s 172 9.924324 7 C s 91 -8.770311 4 C s 227 -7.847314 9 C px 257 -7.252922 10 N s 120 4.965395 5 C py 173 -4.899134 7 C px 253 -4.458082 10 N s 228 3.814796 9 C py Vector 239 Occ=0.000000D+00 E= 1.905700D+00 MO Center= -5.3D-02, 1.6D-01, -7.7D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.223632 6 C s 284 -5.211643 11 O s 172 -5.097894 7 C s 118 -4.099329 5 C s 227 3.422304 9 C px 226 3.127084 9 C s 41 3.022539 2 N s 311 2.877855 12 O s 173 2.780906 7 C px 334 -2.767476 13 C s Vector 240 Occ=0.000000D+00 E= 1.925831D+00 MO Center= -4.9D-01, -1.5D+00, -4.2D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 10.204606 3 O s 14 -9.187983 1 O s 42 7.530919 2 N px 43 -4.759799 2 N py 145 -4.422536 6 C s 95 -4.036882 4 C s 118 4.027474 5 C s 64 -3.490709 3 O s 10 3.462508 1 O s 149 3.467845 6 C s Vector 241 Occ=0.000000D+00 E= 1.939554D+00 MO Center= -5.8D-02, 1.4D+00, 6.6D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.956472 6 C s 145 -8.536416 6 C s 95 -7.777676 4 C s 118 7.227281 5 C s 311 6.981790 12 O s 284 -6.108880 11 O s 91 -5.345654 4 C s 260 -4.178942 10 N pz 177 -4.006690 7 C px 307 -3.884146 12 O s Vector 242 Occ=0.000000D+00 E= 1.952091D+00 MO Center= 6.5D-01, 7.8D-01, 5.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 22.911499 6 C s 118 -20.313901 5 C s 172 -13.812254 7 C s 334 -9.938504 13 C s 226 9.124221 9 C s 91 8.620349 4 C s 174 8.435691 7 C py 146 -7.524986 6 C px 120 -7.104390 5 C py 311 6.242131 12 O s Vector 243 Occ=0.000000D+00 E= 1.957244D+00 MO Center= -9.2D-02, 4.4D-02, 8.7D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.956744 6 C s 14 -6.869080 1 O s 68 5.370290 3 O s 42 4.707442 2 N px 43 -3.232859 2 N py 334 -3.180561 13 C s 120 -3.021762 5 C py 118 -2.992347 5 C s 174 2.983199 7 C py 340 -2.559037 13 C py Vector 244 Occ=0.000000D+00 E= 1.985468D+00 MO Center= -3.4D-01, 3.0D-01, 1.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.097517 5 C s 93 -4.378531 4 C py 254 3.371344 10 N px 39 -3.015236 2 N py 145 -2.809941 6 C s 257 -2.705920 10 N s 280 2.548127 11 O s 37 -2.530295 2 N s 255 -2.540948 10 N py 92 -2.373688 4 C px Vector 245 Occ=0.000000D+00 E= 1.991000D+00 MO Center= 1.8D-02, -6.1D-01, -3.8D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 11.779404 13 C s 226 -10.317752 9 C s 172 6.807504 7 C s 93 -6.179088 4 C py 38 -4.560918 2 N px 37 -4.203970 2 N s 118 -3.585849 5 C s 14 -3.309882 1 O s 145 -3.155119 6 C s 335 3.101622 13 C px Vector 246 Occ=0.000000D+00 E= 2.013621D+00 MO Center= -1.1D-01, -6.1D-01, -2.6D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 -5.835792 13 C py 145 5.395417 6 C s 118 -4.447740 5 C s 228 -4.197067 9 C py 174 3.674835 7 C py 229 -3.408746 9 C pz 334 -3.099364 13 C s 227 -3.022608 9 C px 38 2.656222 2 N px 92 2.481233 4 C px Vector 247 Occ=0.000000D+00 E= 2.023508D+00 MO Center= -3.3D-01, 7.0D-01, 2.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 7.885679 5 C s 145 -6.684005 6 C s 334 4.579617 13 C s 256 -4.423428 10 N pz 37 -4.089287 2 N s 227 4.040282 9 C px 226 -3.983511 9 C s 93 -3.552020 4 C py 280 -3.427038 11 O s 307 3.337259 12 O s Vector 248 Occ=0.000000D+00 E= 2.041337D+00 MO Center= -5.2D-01, 4.7D-01, -4.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 9.677834 13 C s 226 -6.307116 9 C s 91 -6.114618 4 C s 41 4.735323 2 N s 228 4.152145 9 C py 256 2.778259 10 N pz 257 -2.537723 10 N s 199 2.486408 8 O s 118 2.326767 5 C s 174 -2.295540 7 C py Vector 249 Occ=0.000000D+00 E= 2.064907D+00 MO Center= 2.2D-03, -6.6D-02, -4.5D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.734132 7 C s 118 -6.195130 5 C s 92 5.355393 4 C px 226 -4.969842 9 C s 149 4.824272 6 C s 91 4.514865 4 C s 95 -4.298271 4 C s 145 -3.482904 6 C s 365 -2.997642 14 O s 39 2.934925 2 N py Vector 250 Occ=0.000000D+00 E= 2.085164D+00 MO Center= -5.9D-02, -3.2D-01, -1.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 -12.063252 7 C s 145 11.439436 6 C s 226 7.287434 9 C s 92 7.019463 4 C px 118 -7.021878 5 C s 336 -6.517176 13 C py 174 6.124022 7 C py 93 -5.542936 4 C py 228 -4.515068 9 C py 38 -4.146617 2 N px Vector 251 Occ=0.000000D+00 E= 2.112626D+00 MO Center= -6.0D-01, 1.1D+00, 3.4D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 7.909070 10 N s 226 -6.811189 9 C s 93 6.206120 4 C py 257 -5.556457 10 N s 336 5.167925 13 C py 334 -4.573923 13 C s 145 4.252214 6 C s 37 3.967300 2 N s 91 3.662933 4 C s 335 -2.788221 13 C px Vector 252 Occ=0.000000D+00 E= 2.131159D+00 MO Center= 3.6D-02, 4.7D-02, -9.5D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.878338 4 C s 149 4.176843 6 C s 95 -4.067810 4 C s 37 -3.881883 2 N s 172 -3.638126 7 C s 147 2.881989 6 C py 119 2.690742 5 C px 92 2.580020 4 C px 10 2.403106 1 O s 41 2.322282 2 N s Vector 253 Occ=0.000000D+00 E= 2.142627D+00 MO Center= 7.7D-01, 2.8D-01, 3.1D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 3.036777 2 N s 118 -2.935803 5 C s 149 -2.865382 6 C s 95 2.662764 4 C s 253 -2.472875 10 N s 232 2.248852 9 C py 284 2.133198 11 O s 260 1.922135 10 N pz 226 1.816027 9 C s 178 -1.670930 7 C py Vector 254 Occ=0.000000D+00 E= 2.167669D+00 MO Center= -3.8D-01, -4.0D-01, -2.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 7.983698 2 N s 118 -5.423914 5 C s 172 -5.187799 7 C s 227 5.047511 9 C px 336 4.529167 13 C py 92 3.962875 4 C px 39 3.903095 2 N py 253 -3.617113 10 N s 93 3.357718 4 C py 149 -2.982768 6 C s Vector 255 Occ=0.000000D+00 E= 2.177411D+00 MO Center= 4.6D-01, -6.7D-01, -2.0D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.495875 7 C s 227 -6.227378 9 C px 173 -4.448532 7 C px 336 -4.122219 13 C py 145 -3.302930 6 C s 92 2.836558 4 C px 119 2.585074 5 C px 120 2.584990 5 C py 226 -2.586353 9 C s 146 2.411672 6 C px Vector 256 Occ=0.000000D+00 E= 2.203481D+00 MO Center= -1.5D-01, -2.8D-01, -4.9D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.138373 5 C s 92 -5.352868 4 C px 336 4.733241 13 C py 37 -4.339573 2 N s 226 -3.354708 9 C s 119 -2.482531 5 C px 149 -2.491091 6 C s 390 -2.222528 16 H s 227 2.129800 9 C px 146 2.089613 6 C px Vector 257 Occ=0.000000D+00 E= 2.243935D+00 MO Center= -4.5D-01, -4.6D-01, -3.3D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 8.871549 4 C s 336 5.307099 13 C py 37 -3.923998 2 N s 380 -3.266735 15 H s 149 2.711198 6 C s 390 2.699427 16 H s 131 -2.470478 5 C d -2 334 -2.344401 13 C s 172 -2.265736 7 C s 64 2.181887 3 O s Vector 258 Occ=0.000000D+00 E= 2.265111D+00 MO Center= 4.5D-02, -4.4D-01, -1.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 6.442414 6 C s 172 -5.448190 7 C s 91 4.748142 4 C s 118 -4.682953 5 C s 149 -4.431846 6 C s 95 3.562967 4 C s 174 3.536861 7 C py 199 2.836318 8 O s 400 -2.664611 17 H s 228 -2.254894 9 C py Vector 259 Occ=0.000000D+00 E= 2.302397D+00 MO Center= -3.9D-01, -3.0D-01, -5.6D-03, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.548745 7 C s 334 5.562234 13 C s 226 -5.037734 9 C s 149 4.890653 6 C s 145 -4.119349 6 C s 95 -4.085967 4 C s 228 3.591080 9 C py 227 -3.221234 9 C px 174 -2.752323 7 C py 336 -2.752046 13 C py Vector 260 Occ=0.000000D+00 E= 2.325462D+00 MO Center= -5.2D-01, 5.6D-01, -5.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 4.231874 9 C px 226 3.919110 9 C s 173 3.848041 7 C px 172 -3.097613 7 C s 93 2.726511 4 C py 253 -2.595008 10 N s 92 -2.529382 4 C px 147 -2.263091 6 C py 119 -2.222833 5 C px 336 2.191648 13 C py Vector 261 Occ=0.000000D+00 E= 2.346629D+00 MO Center= -2.1D-01, 3.5D-01, -3.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.669253 6 C s 95 -4.688238 4 C s 226 -3.658964 9 C s 91 3.526671 4 C s 37 -2.430145 2 N s 173 -2.102321 7 C px 178 2.031706 7 C py 177 -1.839883 7 C px 172 1.657779 7 C s 231 -1.637721 9 C px Vector 262 Occ=0.000000D+00 E= 2.391468D+00 MO Center= -3.7D-01, 5.5D-01, -2.2D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.528534 13 C s 91 -5.915134 4 C s 118 5.450212 5 C s 226 -4.914044 9 C s 199 3.801726 8 O s 145 -3.461509 6 C s 172 3.459694 7 C s 361 -3.158996 14 O s 93 -3.086867 4 C py 228 3.072957 9 C py Vector 263 Occ=0.000000D+00 E= 2.446282D+00 MO Center= -6.5D-01, -1.2D+00, -4.3D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.175974 9 C s 361 -2.137115 14 O s 337 -2.037676 13 C pz 400 1.825288 17 H s 253 -1.781947 10 N s 227 -1.717741 9 C px 91 -1.673374 4 C s 336 -1.582701 13 C py 199 -1.455548 8 O s 257 1.443756 10 N s Vector 264 Occ=0.000000D+00 E= 2.470304D+00 MO Center= 5.6D-01, 1.2D+00, 2.9D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.815900 13 C s 400 -5.518318 17 H s 199 5.254204 8 O s 361 -4.489077 14 O s 226 -4.356561 9 C s 91 -3.293100 4 C s 118 3.191837 5 C s 200 2.849996 8 O px 228 2.667957 9 C py 229 2.093919 9 C pz Vector 265 Occ=0.000000D+00 E= 2.516556D+00 MO Center= 4.5D-03, 2.2D-01, -5.5D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 361 6.372745 14 O s 199 6.186828 8 O s 172 -4.934562 7 C s 337 4.455808 13 C pz 400 -3.843853 17 H s 226 -3.668962 9 C s 227 3.382858 9 C px 420 -3.094730 19 H s 365 2.659856 14 O s 364 2.634911 14 O pz Vector 266 Occ=0.000000D+00 E= 2.528396D+00 MO Center= 1.4D+00, 1.4D+00, 7.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 7.080640 8 O s 149 -4.179717 6 C s 118 4.054182 5 C s 203 4.002589 8 O s 174 -3.934309 7 C py 172 -3.619124 7 C s 334 3.552252 13 C s 95 3.531746 4 C s 185 -3.329841 7 C d -2 226 -3.318888 9 C s Vector 267 Occ=0.000000D+00 E= 2.569269D+00 MO Center= -5.4D-01, 3.3D-01, -1.2D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 9.323416 6 C s 95 -7.425785 4 C s 420 -6.506242 19 H s 336 5.969698 13 C py 231 -4.395288 9 C px 178 4.017296 7 C py 93 3.919140 4 C py 226 -3.935572 9 C s 92 -3.466098 4 C px 172 3.419940 7 C s Vector 268 Occ=0.000000D+00 E= 2.577444D+00 MO Center= 5.5D-01, 8.8D-01, 2.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 10.928437 7 C s 226 -7.873413 9 C s 91 -6.337440 4 C s 199 -4.990631 8 O s 334 4.572167 13 C s 400 3.032603 17 H s 390 -2.974109 16 H s 380 2.936076 15 H s 203 -2.591244 8 O s 41 2.477793 2 N s Vector 269 Occ=0.000000D+00 E= 2.613618D+00 MO Center= 1.4D+00, 1.0D+00, 5.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.298016 7 C s 390 -3.534576 16 H s 118 3.389206 5 C s 91 -3.238605 4 C s 149 3.152973 6 C s 226 -3.148202 9 C s 95 -3.067787 4 C s 189 2.999386 7 C d 2 162 2.882463 6 C d 2 145 -2.815133 6 C s Vector 270 Occ=0.000000D+00 E= 2.660431D+00 MO Center= 1.0D-01, 4.7D-02, 2.2D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.174857 13 C s 118 6.025293 5 C s 91 -5.664514 4 C s 149 -5.621952 6 C s 95 4.939253 4 C s 226 -3.790399 9 C s 145 -3.185087 6 C s 239 -2.591983 9 C d -2 92 -2.387196 4 C px 178 -2.321327 7 C py Vector 271 Occ=0.000000D+00 E= 2.682661D+00 MO Center= -8.9D-01, -9.0D-03, 1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 5.104915 2 N s 253 4.935755 10 N s 172 3.410865 7 C s 280 -3.362931 11 O s 64 -3.216918 3 O s 307 -3.064020 12 O s 10 -2.938374 1 O s 149 2.630817 6 C s 257 -2.346364 10 N s 65 -2.272425 3 O px Vector 272 Occ=0.000000D+00 E= 2.702624D+00 MO Center= -5.2D-01, -9.4D-01, -5.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.396070 2 N s 10 -5.058514 1 O s 253 -4.584822 10 N s 307 3.363825 12 O s 12 -3.019815 1 O py 280 2.889977 11 O s 39 -2.760585 2 N py 14 -2.351044 1 O s 95 -2.144509 4 C s 310 -2.104295 12 O pz Vector 273 Occ=0.000000D+00 E= 2.725181D+00 MO Center= -6.7D-01, 1.6D+00, 6.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 256 5.531880 10 N pz 280 5.043272 11 O s 149 -4.813067 6 C s 307 -4.789996 12 O s 95 4.424310 4 C s 311 -4.131444 12 O s 284 4.084054 11 O s 254 3.700019 10 N px 260 3.357744 10 N pz 281 2.625730 11 O px Vector 274 Occ=0.000000D+00 E= 2.746180D+00 MO Center= -1.1D+00, -1.4D+00, -2.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.904150 6 C s 64 6.804323 3 O s 38 6.372012 2 N px 95 -6.234086 4 C s 10 -4.303751 1 O s 65 4.274341 3 O px 334 -4.072389 13 C s 172 3.573998 7 C s 307 -3.259018 12 O s 68 3.109969 3 O s Vector 275 Occ=0.000000D+00 E= 2.763624D+00 MO Center= -5.4D-01, -2.5D-01, -2.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.150590 6 C s 95 -5.543288 4 C s 280 3.896409 11 O s 37 3.101593 2 N s 38 -3.049587 2 N px 64 -3.012302 3 O s 92 2.700829 4 C px 256 2.564971 10 N pz 307 -2.435412 12 O s 177 -2.353906 7 C px Vector 276 Occ=0.000000D+00 E= 2.837951D+00 MO Center= -5.6D-01, 3.2D-01, 2.7D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.784603 10 N s 226 -5.333847 9 C s 41 5.192625 2 N s 284 -3.157407 11 O s 172 2.065936 7 C s 173 -1.921281 7 C px 68 -1.838969 3 O s 253 -1.794666 10 N s 307 1.631809 12 O s 231 1.619096 9 C px Vector 277 Occ=0.000000D+00 E= 2.847219D+00 MO Center= -6.2D-01, -7.1D-01, -2.6D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.179789 2 N s 257 -6.915093 10 N s 91 -4.243042 4 C s 334 4.123931 13 C s 68 -3.440491 3 O s 284 2.684231 11 O s 336 -2.378333 13 C py 39 2.228149 2 N py 174 -2.144992 7 C py 92 2.075759 4 C px Vector 278 Occ=0.000000D+00 E= 2.910876D+00 MO Center= 1.0D+00, -4.6D-01, 1.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.202435 6 C s 95 -4.578677 4 C s 334 4.517578 13 C s 41 -3.487767 2 N s 226 -3.349677 9 C s 68 2.478060 3 O s 178 2.282994 7 C py 93 -1.981445 4 C py 118 1.898607 5 C s 361 -1.865730 14 O s Vector 279 Occ=0.000000D+00 E= 2.926739D+00 MO Center= 1.8D+00, -1.2D-01, 5.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.108794 1 O s 172 -3.101772 7 C s 41 -3.067941 2 N s 380 -2.922041 15 H s 257 -2.463732 10 N s 118 2.409843 5 C s 149 -2.393291 6 C s 390 -2.037371 16 H s 95 1.955951 4 C s 174 -1.859798 7 C py Vector 280 Occ=0.000000D+00 E= 2.987654D+00 MO Center= 1.6D+00, 1.3D-01, 4.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.524439 6 C s 95 -7.632623 4 C s 172 -5.093826 7 C s 173 4.093018 7 C px 226 3.900258 9 C s 227 3.778919 9 C px 334 2.918307 13 C s 150 -2.624397 6 C px 231 -2.489656 9 C px 146 -2.267852 6 C px Vector 281 Occ=0.000000D+00 E= 3.019444D+00 MO Center= 1.2D+00, -1.1D-01, 3.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.160002 6 C s 95 -1.958473 4 C s 119 1.836348 5 C px 226 -1.757790 9 C s 91 1.679640 4 C s 232 -1.683435 9 C py 145 1.651315 6 C s 173 -1.591620 7 C px 41 -1.578539 2 N s 92 1.554747 4 C px Vector 282 Occ=0.000000D+00 E= 3.025617D+00 MO Center= -8.0D-01, 4.9D-01, -1.1D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.284058 13 C s 93 -4.584969 4 C py 91 -4.470441 4 C s 336 -3.865716 13 C py 92 2.501961 4 C px 420 2.493225 19 H s 340 2.322496 13 C py 145 -2.280315 6 C s 172 -2.258053 7 C s 410 -2.178715 18 H s Vector 283 Occ=0.000000D+00 E= 3.061105D+00 MO Center= 1.3D+00, -5.5D-01, 2.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.584383 6 C s 95 -4.037695 4 C s 145 -3.960056 6 C s 91 -3.338985 4 C s 118 2.841155 5 C s 334 2.746204 13 C s 120 2.591700 5 C py 41 1.923192 2 N s 174 -1.867126 7 C py 177 -1.784260 7 C px Vector 284 Occ=0.000000D+00 E= 3.176497D+00 MO Center= 6.3D-01, -3.3D-01, 3.5D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -6.427329 6 C s 95 5.944211 4 C s 334 -3.315846 13 C s 172 2.433365 7 C s 146 2.311018 6 C px 178 -1.925585 7 C py 177 1.899073 7 C px 227 -1.898991 9 C px 145 -1.746466 6 C s 120 1.690234 5 C py Vector 285 Occ=0.000000D+00 E= 3.197794D+00 MO Center= 5.8D-01, 1.4D-01, 1.3D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.086042 6 C s 118 -2.970646 5 C s 334 -2.965704 13 C s 232 -2.490042 9 C py 120 -2.470476 5 C py 340 2.332684 13 C py 410 1.639906 18 H s 91 1.571050 4 C s 178 1.418922 7 C py 42 -1.396061 2 N px Vector 286 Occ=0.000000D+00 E= 3.228629D+00 MO Center= 1.4D+00, -5.6D-01, 2.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 4.178544 6 C px 91 -3.628965 4 C s 120 3.567320 5 C py 172 3.527085 7 C s 145 -2.993253 6 C s 118 2.869178 5 C s 199 -2.168893 8 O s 162 -2.069380 6 C d 2 185 1.969068 7 C d -2 178 1.834279 7 C py Vector 287 Occ=0.000000D+00 E= 3.260328D+00 MO Center= 1.1D+00, -2.0D-01, 2.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.301066 4 C s 172 -1.465098 7 C s 337 1.393569 13 C pz 361 1.297011 14 O s 336 1.244052 13 C py 334 -1.161326 13 C s 171 -0.924455 7 C pz 227 0.881363 9 C px 41 -0.816377 2 N s 149 -0.802799 6 C s Vector 288 Occ=0.000000D+00 E= 3.287949D+00 MO Center= 1.4D-01, 2.9D-02, -4.9D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 5.762799 9 C s 334 -4.969797 13 C s 149 -4.716014 6 C s 95 4.247428 4 C s 172 -3.878997 7 C s 410 3.255699 18 H s 336 -2.878011 13 C py 178 -1.965864 7 C py 335 1.836545 13 C px 340 1.679910 13 C py Vector 289 Occ=0.000000D+00 E= 3.360600D+00 MO Center= 7.3D-01, -3.8D-01, 1.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.573486 13 C s 145 -2.683713 6 C s 410 -2.032279 18 H s 172 1.819069 7 C s 226 -1.591854 9 C s 118 1.516916 5 C s 380 1.507835 15 H s 37 -1.213087 2 N s 335 -1.164314 13 C px 120 0.966796 5 C py Vector 290 Occ=0.000000D+00 E= 3.371329D+00 MO Center= 4.0D-01, -3.2D-01, 1.4D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.897094 13 C s 336 3.578892 13 C py 41 -2.486108 2 N s 410 -2.262131 18 H s 253 -2.231184 10 N s 174 -2.020133 7 C py 227 1.889787 9 C px 229 1.895653 9 C pz 145 -1.829332 6 C s 149 1.830197 6 C s Vector 291 Occ=0.000000D+00 E= 3.384186D+00 MO Center= 5.8D-01, -1.8D-01, 1.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.656747 13 C s 118 4.293323 5 C s 145 -4.203703 6 C s 226 -4.132228 9 C s 410 -3.671413 18 H s 172 2.838919 7 C s 146 2.460018 6 C px 120 2.280711 5 C py 91 -2.100165 4 C s 335 -1.925876 13 C px Vector 292 Occ=0.000000D+00 E= 3.438918D+00 MO Center= 7.7D-01, -1.2D-01, 1.3D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.237326 6 C s 226 3.078837 9 C s 334 -2.289790 13 C s 93 1.895793 4 C py 257 1.777202 10 N s 172 -1.738515 7 C s 37 1.599574 2 N s 185 1.445276 7 C d -2 120 -1.239638 5 C py 335 -1.177457 13 C px Vector 293 Occ=0.000000D+00 E= 3.441698D+00 MO Center= 8.9D-01, -5.4D-01, 1.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.242692 13 C s 91 -3.468586 4 C s 149 -2.915050 6 C s 95 2.542002 4 C s 145 -2.300007 6 C s 37 2.023790 2 N s 228 1.788890 9 C py 253 -1.624286 10 N s 178 -1.471904 7 C py 93 -1.453965 4 C py Vector 294 Occ=0.000000D+00 E= 3.472023D+00 MO Center= 7.4D-01, -9.4D-02, 1.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.782477 5 C s 91 -5.815681 4 C s 172 3.904032 7 C s 145 -3.127005 6 C s 146 2.387214 6 C px 92 -2.268327 4 C px 226 -2.266216 9 C s 119 -2.116655 5 C px 390 -2.053944 16 H s 174 -1.821624 7 C py Vector 295 Occ=0.000000D+00 E= 3.478834D+00 MO Center= 8.8D-01, -6.1D-01, 1.0D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 4.002967 9 C s 145 -3.522428 6 C s 173 2.842254 7 C px 91 -2.749373 4 C s 380 2.338778 15 H s 147 -2.142694 6 C py 120 1.947300 5 C py 118 -1.836717 5 C s 336 -1.818925 13 C py 93 -1.688721 4 C py Vector 296 Occ=0.000000D+00 E= 3.500695D+00 MO Center= 8.2D-01, -3.8D-01, 9.9D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.778620 4 C s 37 -2.841316 2 N s 150 -2.563158 6 C px 95 -2.084964 4 C s 257 1.923497 10 N s 41 1.483818 2 N s 149 1.480190 6 C s 392 1.451817 16 H s 253 -1.370866 10 N s 231 -1.257216 9 C px Vector 297 Occ=0.000000D+00 E= 3.515149D+00 MO Center= 8.1D-01, -4.6D-01, 1.2D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.068868 5 C s 336 2.156201 13 C py 92 -1.935704 4 C px 172 -1.805637 7 C s 91 -1.771705 4 C s 199 1.670853 8 O s 228 1.485945 9 C py 229 1.464109 9 C pz 149 -1.375095 6 C s 93 1.352366 4 C py Vector 298 Occ=0.000000D+00 E= 3.534789D+00 MO Center= 7.0D-01, -9.5D-03, 1.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 2.838381 4 C px 334 2.500988 13 C s 337 2.341763 13 C pz 284 1.892033 11 O s 311 -1.811222 12 O s 260 1.612744 10 N pz 118 -1.547779 5 C s 119 1.460371 5 C px 145 -1.464451 6 C s 93 -1.424813 4 C py Vector 299 Occ=0.000000D+00 E= 3.548662D+00 MO Center= 6.3D-01, -2.3D-01, 9.1D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.488047 6 C s 95 5.171428 4 C s 91 -4.630802 4 C s 118 4.017435 5 C s 172 3.038767 7 C s 119 -2.468758 5 C px 146 2.075354 6 C px 92 -1.922767 4 C px 150 1.854791 6 C px 231 1.696767 9 C px Vector 300 Occ=0.000000D+00 E= 3.587680D+00 MO Center= 9.9D-01, 1.9D-01, 3.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.914122 6 C s 172 -4.135613 7 C s 149 -3.687799 6 C s 199 3.137664 8 O s 95 3.031962 4 C s 253 2.248222 10 N s 178 -2.162404 7 C py 173 -1.868179 7 C px 231 1.870006 9 C px 201 -1.830532 8 O py Vector 301 Occ=0.000000D+00 E= 3.619023D+00 MO Center= 1.1D+00, -1.7D-01, 1.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.263371 6 C s 95 -4.384516 4 C s 257 -3.246942 10 N s 228 3.119417 9 C py 172 3.081538 7 C s 174 -2.909564 7 C py 226 -2.740396 9 C s 334 2.526508 13 C s 177 -2.296303 7 C px 41 2.131787 2 N s Vector 302 Occ=0.000000D+00 E= 3.647480D+00 MO Center= 7.5D-01, -2.2D-03, 1.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.329431 6 C s 146 -2.702277 6 C px 149 -2.678028 6 C s 361 -2.230965 14 O s 95 2.217051 4 C s 174 2.210105 7 C py 227 -1.777576 9 C px 172 -1.694241 7 C s 177 1.678970 7 C px 91 1.651031 4 C s Vector 303 Occ=0.000000D+00 E= 3.668020D+00 MO Center= 8.2D-01, -3.5D-01, 1.2D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.237106 13 C s 118 -2.091324 5 C s 337 1.732665 13 C pz 227 1.717360 9 C px 172 -1.287614 7 C s 173 1.250288 7 C px 410 -1.177062 18 H s 228 1.150111 9 C py 146 -1.027251 6 C px 411 -1.020643 18 H s Vector 304 Occ=0.000000D+00 E= 3.695276D+00 MO Center= 1.1D+00, -1.7D-01, 1.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 3.000956 4 C px 226 2.501986 9 C s 336 -2.417374 13 C py 118 -2.238524 5 C s 145 -2.164671 6 C s 93 -1.813785 4 C py 120 1.798596 5 C py 199 -1.616204 8 O s 172 1.499277 7 C s 361 1.488952 14 O s Vector 305 Occ=0.000000D+00 E= 3.703525D+00 MO Center= 8.2D-01, -9.6D-02, 1.5D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.861064 4 C s 334 -3.742293 13 C s 149 2.453189 6 C s 95 -2.298988 4 C s 335 -1.694157 13 C px 93 1.435654 4 C py 232 -1.149994 9 C py 336 1.151389 13 C py 228 -1.140434 9 C py 229 -1.138128 9 C pz Vector 306 Occ=0.000000D+00 E= 3.722674D+00 MO Center= 6.3D-01, -4.2D-01, -3.5D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.190980 6 C s 118 -6.414304 5 C s 120 -3.807128 5 C py 226 -3.737072 9 C s 149 -2.825955 6 C s 93 2.586073 4 C py 146 -2.523821 6 C px 41 2.337540 2 N s 172 -1.961433 7 C s 336 1.957758 13 C py Vector 307 Occ=0.000000D+00 E= 3.747205D+00 MO Center= 6.4D-01, -7.5D-02, 8.6D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.107833 5 C s 145 -4.044341 6 C s 226 3.200366 9 C s 93 2.345966 4 C py 334 -2.267859 13 C s 172 -2.194875 7 C s 92 -1.879005 4 C px 227 1.631704 9 C px 174 -1.589984 7 C py 41 1.571592 2 N s Vector 308 Occ=0.000000D+00 E= 3.759274D+00 MO Center= 4.5D-01, -3.1D-02, 1.8D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.796006 5 C s 334 -3.825642 13 C s 336 2.944881 13 C py 92 -2.738910 4 C px 410 2.300510 18 H s 145 -1.955069 6 C s 93 1.918625 4 C py 172 -1.882211 7 C s 227 1.742188 9 C px 229 1.595183 9 C pz Vector 309 Occ=0.000000D+00 E= 3.767635D+00 MO Center= 6.3D-01, -2.7D-01, 1.3D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.849799 4 C s 334 -6.240911 13 C s 118 -6.060132 5 C s 226 4.045200 9 C s 95 -3.927821 4 C s 149 3.813566 6 C s 172 3.511919 7 C s 337 -3.064456 13 C pz 145 -2.656127 6 C s 257 2.637951 10 N s Vector 310 Occ=0.000000D+00 E= 3.792599D+00 MO Center= 2.7D-01, -2.0D-01, -1.4D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 4.778749 9 C s 334 -4.414766 13 C s 337 -3.699340 13 C pz 410 3.043140 18 H s 145 2.948273 6 C s 172 -2.673511 7 C s 361 -2.458712 14 O s 333 -1.765306 13 C pz 174 1.700068 7 C py 411 1.558574 18 H s Vector 311 Occ=0.000000D+00 E= 3.812379D+00 MO Center= 5.7D-01, -7.1D-01, -7.4D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.861296 7 C s 226 -3.411825 9 C s 149 -2.626177 6 C s 334 2.578926 13 C s 118 -2.426845 5 C s 95 2.374330 4 C s 145 -2.266066 6 C s 228 2.079797 9 C py 174 -1.720986 7 C py 227 -1.720215 9 C px Vector 312 Occ=0.000000D+00 E= 3.830835D+00 MO Center= 2.3D-01, -3.3D-01, -1.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.545967 4 C s 226 -4.659691 9 C s 336 3.853144 13 C py 149 -2.362265 6 C s 41 -2.091345 2 N s 68 1.973508 3 O s 93 1.939041 4 C py 228 1.725992 9 C py 95 1.697015 4 C s 118 -1.665222 5 C s Vector 313 Occ=0.000000D+00 E= 3.841058D+00 MO Center= 8.1D-01, -6.1D-01, 6.3D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.188260 4 C s 226 -3.480117 9 C s 147 2.249820 6 C py 119 2.124073 5 C px 92 1.951729 4 C px 174 1.680480 7 C py 257 1.682653 10 N s 336 1.660853 13 C py 14 1.375633 1 O s 39 1.318075 2 N py Vector 314 Occ=0.000000D+00 E= 3.865676D+00 MO Center= 4.6D-01, 2.4D-02, 1.1D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.484058 4 C s 334 -3.243719 13 C s 172 -2.114543 7 C s 147 1.510017 6 C py 174 1.323058 7 C py 336 1.329305 13 C py 258 1.309524 10 N px 256 1.278508 10 N pz 97 -1.124372 4 C py 150 -1.092919 6 C px Vector 315 Occ=0.000000D+00 E= 3.884969D+00 MO Center= 6.4D-01, 8.2D-01, 3.3D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 7.314561 9 C s 172 -4.709269 7 C s 118 -4.515858 5 C s 145 3.219814 6 C s 92 2.764121 4 C px 410 2.737227 18 H s 334 -2.646449 13 C s 173 2.352194 7 C px 336 -1.797628 13 C py 146 -1.546376 6 C px Vector 316 Occ=0.000000D+00 E= 3.923245D+00 MO Center= 6.1D-01, 3.4D-01, 2.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.333839 7 C s 226 -6.283560 9 C s 145 -5.653991 6 C s 118 3.650550 5 C s 174 -3.039845 7 C py 228 3.043016 9 C py 334 2.733710 13 C s 199 2.507061 8 O s 146 2.363346 6 C px 253 -2.363111 10 N s Vector 317 Occ=0.000000D+00 E= 3.933947D+00 MO Center= 1.0D+00, -2.9D-02, 1.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.227036 7 C s 226 -3.209600 9 C s 334 -2.891998 13 C s 173 -2.217919 7 C px 91 1.840996 4 C s 149 1.832201 6 C s 95 -1.798289 4 C s 227 -1.718395 9 C px 199 1.572988 8 O s 131 -1.497158 5 C d -2 Vector 318 Occ=0.000000D+00 E= 3.955615D+00 MO Center= 8.8D-01, 2.3D-01, 2.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.438322 13 C s 118 6.080226 5 C s 145 -5.146783 6 C s 226 -4.606498 9 C s 91 -4.362310 4 C s 172 3.707583 7 C s 149 -2.592857 6 C s 92 -2.561293 4 C px 95 2.563351 4 C s 146 2.341321 6 C px Vector 319 Occ=0.000000D+00 E= 3.990669D+00 MO Center= 8.7D-01, 6.0D-02, 2.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.542147 6 C s 95 -3.263176 4 C s 91 2.993292 4 C s 118 -2.460367 5 C s 119 1.968308 5 C px 334 -1.939467 13 C s 233 -1.867039 9 C pz 335 -1.823921 13 C px 257 1.792477 10 N s 92 1.681890 4 C px Vector 320 Occ=0.000000D+00 E= 4.007883D+00 MO Center= 1.5D-01, 5.6D-03, 1.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.378650 6 C s 95 -2.900699 4 C s 232 -2.374883 9 C py 178 1.997028 7 C py 231 -1.442497 9 C px 334 1.362918 13 C s 91 1.095482 4 C s 227 1.087816 9 C px 108 1.075364 4 C d 2 233 -1.018716 9 C pz Vector 321 Occ=0.000000D+00 E= 4.024221D+00 MO Center= 3.0D-01, 2.9D-02, -6.2D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.650050 6 C s 226 -4.396253 9 C s 145 -4.050205 6 C s 172 3.960507 7 C s 95 -3.681025 4 C s 334 3.320511 13 C s 91 -3.063094 4 C s 162 -2.705984 6 C d 2 135 -2.373695 5 C d 2 173 -2.379021 7 C px Vector 322 Occ=0.000000D+00 E= 4.043797D+00 MO Center= -1.8D-01, -3.7D-01, -5.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.160486 6 C s 95 -3.556788 4 C s 226 2.678594 9 C s 227 -2.454291 9 C px 334 -2.439628 13 C s 147 2.020355 6 C py 231 -1.729168 9 C px 257 -1.722098 10 N s 119 1.685741 5 C px 178 1.603264 7 C py Vector 323 Occ=0.000000D+00 E= 4.074140D+00 MO Center= -3.6D-01, 3.9D-01, -9.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 1.913013 4 C s 119 1.705366 5 C px 147 1.502483 6 C py 227 1.422261 9 C px 233 -1.216804 9 C pz 149 1.101380 6 C s 43 -1.059986 2 N py 145 -1.061861 6 C s 253 1.050247 10 N s 108 0.979916 4 C d 2 Vector 324 Occ=0.000000D+00 E= 4.098833D+00 MO Center= 1.3D+00, -4.2D-01, 2.6D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.650376 13 C s 227 2.761221 9 C px 118 -2.374314 5 C s 173 2.199214 7 C px 257 -1.416767 10 N s 92 1.389563 4 C px 410 -1.295845 18 H s 147 -1.197819 6 C py 199 -1.193356 8 O s 336 1.195020 13 C py Vector 325 Occ=0.000000D+00 E= 4.109014D+00 MO Center= 9.5D-01, -5.0D-01, 1.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.079554 13 C s 227 3.019437 9 C px 173 2.864815 7 C px 118 -2.799036 5 C s 172 -2.081196 7 C s 149 1.869289 6 C s 147 -1.686178 6 C py 92 1.668995 4 C px 91 1.432244 4 C s 95 -1.436377 4 C s Vector 326 Occ=0.000000D+00 E= 4.120567D+00 MO Center= 5.0D-01, 3.5D-01, 5.4D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.284359 6 C s 95 -4.790754 4 C s 145 -2.078082 6 C s 178 2.054895 7 C py 239 1.895073 9 C d -2 231 -1.786310 9 C px 334 -1.595291 13 C s 176 -1.544865 7 C s 185 1.438098 7 C d -2 177 -1.411171 7 C px Vector 327 Occ=0.000000D+00 E= 4.133243D+00 MO Center= 1.4D+00, -1.9D-01, 2.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.359567 6 C s 95 -3.523230 4 C s 172 2.664386 7 C s 91 -2.526426 4 C s 145 -2.310393 6 C s 231 -2.147662 9 C px 334 2.105555 13 C s 119 -1.723445 5 C px 226 -1.707513 9 C s 178 1.647640 7 C py Vector 328 Occ=0.000000D+00 E= 4.149134D+00 MO Center= 3.7D-01, -2.3D-01, -1.1D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.344441 6 C s 95 -4.268459 4 C s 41 -2.247042 2 N s 177 -2.092669 7 C px 172 -1.861508 7 C s 390 1.840312 16 H s 162 -1.611209 6 C d 2 340 -1.613163 13 C py 91 1.471827 4 C s 14 1.343068 1 O s Vector 329 Occ=0.000000D+00 E= 4.165086D+00 MO Center= 1.5D+00, -1.2D+00, 1.6D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 1.568864 4 C py 172 1.556963 7 C s 336 1.327627 13 C py 119 -1.185677 5 C px 239 -1.132235 9 C d -2 91 -1.013028 4 C s 147 -0.879133 6 C py 385 0.836045 15 H pz 37 0.827240 2 N s 256 0.802556 10 N pz Vector 330 Occ=0.000000D+00 E= 4.192016D+00 MO Center= 8.1D-01, 2.7D-01, 2.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.428642 6 C s 95 -4.642776 4 C s 91 3.359146 4 C s 226 3.005124 9 C s 118 -2.379240 5 C s 37 -2.170718 2 N s 178 2.123166 7 C py 231 -1.927003 9 C px 334 -1.772194 13 C s 380 1.654553 15 H s Vector 331 Occ=0.000000D+00 E= 4.222088D+00 MO Center= 1.4D-01, 2.9D-01, -3.2D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.874489 4 C s 149 3.195300 6 C s 172 2.741264 7 C s 95 -2.383972 4 C s 118 -2.362813 5 C s 227 -1.889909 9 C px 334 -1.730026 13 C s 145 1.573626 6 C s 93 1.509744 4 C py 226 -1.503417 9 C s Vector 332 Occ=0.000000D+00 E= 4.274911D+00 MO Center= 1.0D+00, 9.2D-02, 2.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 1.916403 9 C s 257 -1.760810 10 N s 145 -1.640394 6 C s 173 1.303036 7 C px 149 1.235222 6 C s 95 -1.226377 4 C s 172 -1.159992 7 C s 231 -1.072093 9 C px 147 -1.032890 6 C py 178 1.013076 7 C py Vector 333 Occ=0.000000D+00 E= 4.294436D+00 MO Center= 4.6D-02, 2.0D-01, -3.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.302123 7 C s 226 -5.317451 9 C s 334 3.417862 13 C s 91 -3.346197 4 C s 335 2.933204 13 C px 41 2.905839 2 N s 380 2.476941 15 H s 145 -2.398092 6 C s 37 -2.084452 2 N s 199 -2.057573 8 O s Vector 334 Occ=0.000000D+00 E= 4.350030D+00 MO Center= 1.1D+00, 3.3D-01, 3.3D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.335287 6 C s 227 -2.078017 9 C px 336 -1.923066 13 C py 95 -1.857944 4 C s 401 1.661801 17 H s 172 1.645297 7 C s 104 1.582743 4 C d -2 226 -1.512626 9 C s 173 -1.466878 7 C px 203 -1.460453 8 O s Vector 335 Occ=0.000000D+00 E= 4.369207D+00 MO Center= 6.4D-01, -2.9D-01, 1.4D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.995063 6 C s 172 -7.601638 7 C s 118 -6.627736 5 C s 334 -6.637576 13 C s 226 6.317782 9 C s 91 4.897831 4 C s 174 3.722825 7 C py 228 -3.434563 9 C py 146 -3.364670 6 C px 120 -2.901222 5 C py Vector 336 Occ=0.000000D+00 E= 4.386941D+00 MO Center= 3.1D-01, 7.2D-01, -2.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.593804 6 C s 118 -3.072054 5 C s 390 -2.861698 16 H s 162 2.758199 6 C d 2 185 -2.199168 7 C d -2 91 2.049099 4 C s 380 1.975681 15 H s 149 -1.923484 6 C s 95 1.865317 4 C s 93 1.687675 4 C py Vector 337 Occ=0.000000D+00 E= 4.417045D+00 MO Center= -7.7D-01, 4.7D-01, -1.1D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 4.061808 9 C s 334 -3.900773 13 C s 149 -3.333956 6 C s 95 2.646280 4 C s 91 2.348125 4 C s 421 -2.237663 19 H s 118 -2.120056 5 C s 365 1.845396 14 O s 147 -1.725032 6 C py 173 1.666096 7 C px Vector 338 Occ=0.000000D+00 E= 4.437908D+00 MO Center= 7.5D-01, -9.3D-01, 3.1D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.817128 7 C s 118 6.757243 5 C s 91 -6.101344 4 C s 145 -4.817331 6 C s 119 -4.125982 5 C px 226 -3.697267 9 C s 92 -3.564593 4 C px 149 3.321720 6 C s 95 -3.036919 4 C s 147 -2.994027 6 C py Vector 339 Occ=0.000000D+00 E= 4.458335D+00 MO Center= 9.3D-01, -1.7D-02, 3.0D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 6.524729 9 C s 173 5.987816 7 C px 147 -4.721268 6 C py 91 -4.065914 4 C s 227 3.960472 9 C px 119 -3.190987 5 C px 174 -2.978900 7 C py 149 -2.552624 6 C s 95 2.166087 4 C s 365 -1.909922 14 O s Vector 340 Occ=0.000000D+00 E= 4.484227D+00 MO Center= -9.2D-01, 1.9D-01, -7.6D-03, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 7.100469 13 C py 91 6.706654 4 C s 149 5.165974 6 C s 95 -5.007337 4 C s 93 4.729154 4 C py 335 -3.448845 13 C px 227 3.103675 9 C px 334 -2.610898 13 C s 120 -2.138693 5 C py 178 1.995978 7 C py Vector 341 Occ=0.000000D+00 E= 4.524704D+00 MO Center= 1.2D+00, 4.3D-03, 2.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 7.518668 5 C s 145 -6.653975 6 C s 226 -4.633651 9 C s 172 4.248989 7 C s 147 3.984459 6 C py 173 -3.772051 7 C px 334 3.629802 13 C s 120 3.429998 5 C py 93 -3.059979 4 C py 227 -2.968471 9 C px Vector 342 Occ=0.000000D+00 E= 4.611266D+00 MO Center= -4.5D-01, 1.7D+00, 6.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 3.516338 9 C px 336 3.286980 13 C py 91 2.980705 4 C s 173 2.892597 7 C px 172 -2.437916 7 C s 311 -1.970064 12 O s 257 1.834559 10 N s 260 1.609717 10 N pz 258 1.557715 10 N px 92 -1.516709 4 C px Vector 343 Occ=0.000000D+00 E= 4.636815D+00 MO Center= -1.0D-01, -2.0D+00, -4.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 119 3.324595 5 C px 334 3.279459 13 C s 149 3.058555 6 C s 95 -2.712245 4 C s 92 2.671578 4 C px 14 -2.397386 1 O s 93 -2.217913 4 C py 42 2.047226 2 N px 147 1.911325 6 C py 68 1.756549 3 O s Vector 344 Occ=0.000000D+00 E= 4.701143D+00 MO Center= 2.1D-02, -3.4D-01, 3.0D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.463192 6 C s 95 -3.126334 4 C s 145 -3.109846 6 C s 390 2.066795 16 H s 231 -1.881407 9 C px 334 1.664503 13 C s 42 1.544219 2 N px 14 -1.510526 1 O s 336 -1.486213 13 C py 162 -1.396155 6 C d 2 Vector 345 Occ=0.000000D+00 E= 4.762109D+00 MO Center= 7.1D-01, -7.7D-01, 2.5D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.733534 5 C s 149 -4.754084 6 C s 95 4.249790 4 C s 145 -4.262231 6 C s 91 -3.873435 4 C s 380 -3.613665 15 H s 178 -2.261990 7 C py 131 -2.234764 5 C d -2 174 -2.122768 7 C py 135 -1.966069 5 C d 2 Vector 346 Occ=0.000000D+00 E= 4.886159D+00 MO Center= -2.7D-01, 1.3D+00, 5.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 6.118469 9 C s 253 -3.689774 10 N s 145 -1.536540 6 C s 172 -1.522143 7 C s 224 1.355740 9 C py 173 1.343072 7 C px 150 -1.323726 6 C px 311 -1.245158 12 O s 334 -1.151013 13 C s 256 1.120147 10 N pz Vector 347 Occ=0.000000D+00 E= 4.904473D+00 MO Center= 4.1D-02, -1.6D+00, -3.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.215307 4 C s 37 -3.834490 2 N s 149 3.610109 6 C s 95 -3.469048 4 C s 226 2.256031 9 C s 334 -2.211298 13 C s 145 -2.167422 6 C s 150 -2.113255 6 C px 118 -1.844266 5 C s 231 -1.630543 9 C px Vector 348 Occ=0.000000D+00 E= 5.037195D+00 MO Center= -4.6D-02, -1.3D+00, -2.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 -1.843728 4 C s 172 1.845327 7 C s 37 1.730214 2 N s 145 -1.643480 6 C s 226 -1.161545 9 C s 95 -1.030364 4 C s 174 -1.029851 7 C py 253 1.009493 10 N s 124 0.963485 5 C py 93 0.807361 4 C py Vector 349 Occ=0.000000D+00 E= 5.054538D+00 MO Center= -6.0D-02, 3.5D-01, 3.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 2.928381 7 C s 145 -2.615549 6 C s 226 -2.408745 9 C s 334 2.083643 13 C s 228 1.296663 9 C py 120 1.099431 5 C py 227 -1.054583 9 C px 149 -1.041103 6 C s 91 -0.909052 4 C s 335 0.862698 13 C px Vector 350 Occ=0.000000D+00 E= 5.061891D+00 MO Center= -2.4D-01, 7.8D-02, 2.1D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.289299 6 C s 226 3.178925 9 C s 334 -2.196399 13 C s 149 1.925382 6 C s 118 -1.863232 5 C s 253 -1.550772 10 N s 95 -1.436659 4 C s 120 -1.353542 5 C py 174 1.322108 7 C py 337 -1.307877 13 C pz Vector 351 Occ=0.000000D+00 E= 5.081227D+00 MO Center= -6.0D-01, -2.1D+00, -6.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 1.518323 4 C px 118 -1.490038 5 C s 149 -1.495451 6 C s 119 1.338910 5 C px 46 0.948663 2 N d -1 93 -0.936379 4 C py 95 0.940150 4 C s 226 -0.912447 9 C s 147 0.882779 6 C py 51 -0.875269 2 N d -1 Vector 352 Occ=0.000000D+00 E= 5.116449D+00 MO Center= -4.6D-01, 1.5D+00, 5.9D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.709385 13 C s 91 -2.615305 4 C s 149 -2.321704 6 C s 95 2.309438 4 C s 145 -2.003713 6 C s 227 1.911349 9 C px 228 1.774928 9 C py 174 -1.546582 7 C py 173 1.427961 7 C px 257 -1.426270 10 N s Vector 353 Occ=0.000000D+00 E= 5.181517D+00 MO Center= 7.0D-01, 1.8D+00, 1.1D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.322020 6 C s 95 2.219155 4 C s 334 -2.030445 13 C s 227 -1.838722 9 C px 145 1.605094 6 C s 173 -1.590638 7 C px 91 1.417102 4 C s 174 1.239369 7 C py 179 -1.236748 7 C pz 178 -1.102765 7 C py Vector 354 Occ=0.000000D+00 E= 5.207666D+00 MO Center= 3.3D-01, -1.0D+00, -3.7D-03, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.448442 5 C s 226 -2.309219 9 C s 124 -1.669427 5 C py 336 1.545993 13 C py 145 -1.392731 6 C s 14 1.347035 1 O s 311 1.059827 12 O s 233 1.051763 9 C pz 382 -1.053898 15 H s 68 -1.028270 3 O s Vector 355 Occ=0.000000D+00 E= 5.223829D+00 MO Center= -2.8D-01, -7.6D-01, -8.7D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.211371 6 C s 95 2.978106 4 C s 284 -1.304350 11 O s 311 1.226424 12 O s 176 1.166100 7 C s 231 1.091346 9 C px 336 1.095503 13 C py 93 1.061847 4 C py 150 1.030800 6 C px 260 -0.997769 10 N pz Vector 356 Occ=0.000000D+00 E= 5.228571D+00 MO Center= -4.4D-02, -1.4D+00, -3.0D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 1.986690 9 C s 91 -1.743270 4 C s 336 -1.671300 13 C py 43 1.304118 2 N py 37 1.219036 2 N s 97 -1.117366 4 C py 284 1.097894 11 O s 332 -1.087628 13 C py 143 1.059462 6 C py 172 -1.053394 7 C s Vector 357 Occ=0.000000D+00 E= 5.230878D+00 MO Center= -2.3D-01, 5.1D-01, 6.6D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 1.962380 12 O s 257 -1.695429 10 N s 14 -1.663983 1 O s 68 1.504206 3 O s 233 1.482400 9 C pz 118 -1.303676 5 C s 42 1.255367 2 N px 260 -1.209516 10 N pz 336 -1.200189 13 C py 341 -1.182413 13 C pz Vector 358 Occ=0.000000D+00 E= 5.238825D+00 MO Center= -7.7D-01, 1.1D+00, 2.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 2.069662 11 O s 311 -1.656209 12 O s 258 1.606819 10 N px 232 1.493160 9 C py 336 1.338115 13 C py 260 1.309869 10 N pz 178 -1.279256 7 C py 91 1.030786 4 C s 95 1.032328 4 C s 68 1.010741 3 O s Vector 359 Occ=0.000000D+00 E= 5.245861D+00 MO Center= -1.4D+00, -1.6D+00, -5.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 -1.155376 11 O s 63 1.148652 3 O pz 59 -0.925389 3 O pz 92 -0.898168 4 C px 258 -0.900659 10 N px 257 0.883309 10 N s 44 -0.859848 2 N pz 67 -0.862532 3 O pz 336 0.808507 13 C py 172 0.794215 7 C s Vector 360 Occ=0.000000D+00 E= 5.256115D+00 MO Center= -6.8D-01, 2.1D-01, 4.9D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.343048 6 C s 68 -2.108255 3 O s 311 1.881180 12 O s 95 -1.855857 4 C s 257 -1.726242 10 N s 42 -1.685208 2 N px 260 -1.479208 10 N pz 41 1.449613 2 N s 253 1.403802 10 N s 178 1.345698 7 C py Vector 361 Occ=0.000000D+00 E= 5.268423D+00 MO Center= -2.5D-01, 1.3D+00, 9.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.953945 3 O s 149 1.929336 6 C s 95 -1.834038 4 C s 42 1.726079 2 N px 227 1.438988 9 C px 150 -1.349875 6 C px 14 -1.333351 1 O s 334 1.264393 13 C s 231 -1.166435 9 C px 340 -1.127429 13 C py Vector 362 Occ=0.000000D+00 E= 5.287122D+00 MO Center= 1.9D-01, -1.7D+00, -2.8D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.172143 6 C s 95 -3.631181 4 C s 14 2.808978 1 O s 43 2.659584 2 N py 177 -1.886998 7 C px 91 -1.608562 4 C s 97 -1.456739 4 C py 37 1.419830 2 N s 93 1.391928 4 C py 123 -1.319139 5 C px Vector 363 Occ=0.000000D+00 E= 5.294252D+00 MO Center= -8.1D-01, 1.4D+00, 3.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.143168 4 C s 149 -4.036726 6 C s 284 3.187616 11 O s 257 -2.721300 10 N s 340 2.599555 13 C py 177 2.085423 7 C px 258 2.042679 10 N px 42 -1.628063 2 N px 14 1.546706 1 O s 228 -1.403892 9 C py Vector 364 Occ=0.000000D+00 E= 5.317235D+00 MO Center= -4.2D-01, -7.7D-01, -2.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -3.422817 9 C s 41 3.257147 2 N s 334 1.951173 13 C s 380 1.873525 15 H s 149 -1.824323 6 C s 104 1.793305 4 C d -2 37 -1.773685 2 N s 68 -1.744159 3 O s 172 1.531991 7 C s 93 -1.507798 4 C py Vector 365 Occ=0.000000D+00 E= 5.341490D+00 MO Center= -3.3D-01, -1.6D-01, 5.9D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.153959 6 C s 95 -2.582704 4 C s 226 -2.528735 9 C s 91 -2.080100 4 C s 118 2.033295 5 C s 172 1.750402 7 C s 145 -1.719386 6 C s 162 -1.436205 6 C d 2 231 -1.344413 9 C px 334 1.241127 13 C s Vector 366 Occ=0.000000D+00 E= 5.387304D+00 MO Center= 1.7D-01, -5.4D-01, -1.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 115 2.022324 5 C px 143 1.881107 6 C py 41 -1.828063 2 N s 91 1.812061 4 C s 88 1.782803 4 C px 257 1.497686 10 N s 145 1.408505 6 C s 169 -1.378603 7 C px 118 -1.362061 5 C s 149 -1.366403 6 C s Vector 367 Occ=0.000000D+00 E= 5.410409D+00 MO Center= -8.0D-01, 1.1D-01, -1.4D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 2.846621 13 C py 68 2.410747 3 O s 340 -2.098181 13 C py 41 -2.074994 2 N s 227 1.930773 9 C px 42 1.846133 2 N px 172 -1.681172 7 C s 233 1.368261 9 C pz 232 1.306744 9 C py 339 -1.253936 13 C px Vector 368 Occ=0.000000D+00 E= 5.605150D+00 MO Center= -6.8D-01, 1.5D+00, 5.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.910293 6 C s 95 -2.466155 4 C s 334 -1.944820 13 C s 118 -1.868560 5 C s 257 -1.622960 10 N s 145 1.507058 6 C s 231 -1.483730 9 C px 267 1.399309 10 N d -1 311 1.276384 12 O s 41 1.256846 2 N s Vector 369 Occ=0.000000D+00 E= 5.617512D+00 MO Center= -6.8D-01, 1.8D+00, 4.5D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.210852 10 N s 149 -2.024710 6 C s 231 1.742225 9 C px 227 1.600526 9 C px 172 -1.578009 7 C s 255 -1.537186 10 N py 269 1.469680 10 N d 1 95 1.420750 4 C s 41 -1.319664 2 N s 280 1.227433 11 O s Vector 370 Occ=0.000000D+00 E= 5.662175D+00 MO Center= -7.9D-01, -2.3D+00, -6.7D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.302225 2 N s 93 2.352640 4 C py 39 2.236037 2 N py 50 2.030987 2 N d -2 334 -1.906450 13 C s 38 1.550473 2 N px 97 1.534401 4 C py 149 -1.496408 6 C s 104 -1.464495 4 C d -2 118 -1.308367 5 C s Vector 371 Occ=0.000000D+00 E= 5.707934D+00 MO Center= -7.0D-01, -8.6D-01, -6.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.009695 13 C s 54 1.956068 2 N d 2 91 -1.881986 4 C s 108 1.600538 4 C d 2 14 -1.553508 1 O s 365 -1.440497 14 O s 257 1.417933 10 N s 68 1.272614 3 O s 104 1.248632 4 C d -2 341 -1.168320 13 C pz Vector 372 Occ=0.000000D+00 E= 5.723869D+00 MO Center= -7.7D-01, -4.0D-01, -1.0D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.752113 9 C s 149 -2.136577 6 C s 95 1.896312 4 C s 361 -1.772631 14 O s 54 1.373824 2 N d 2 341 1.328881 13 C pz 360 -1.204454 14 O pz 340 1.185739 13 C py 337 -1.153086 13 C pz 253 -1.146116 10 N s Vector 373 Occ=0.000000D+00 E= 5.809790D+00 MO Center= 1.9D+00, 1.6D+00, 9.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 3.872288 8 O s 227 2.403584 9 C px 257 2.365912 10 N s 172 -2.349463 7 C s 149 2.306106 6 C s 95 -2.290946 4 C s 334 2.256946 13 C s 173 2.242555 7 C px 91 -1.935576 4 C s 197 -1.798221 8 O py Vector 374 Occ=0.000000D+00 E= 6.155246D+00 MO Center= -7.8D-01, 1.9D+00, 5.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.269091 10 N s 253 -2.901636 10 N s 280 1.890961 11 O s 307 1.670804 12 O s 311 -1.555446 12 O s 226 1.338928 9 C s 284 -1.326980 11 O s 251 -1.141125 10 N py 306 -0.997370 12 O pz 277 0.992397 11 O px Vector 375 Occ=0.000000D+00 E= 6.193231D+00 MO Center= -8.6D-01, -6.8D-01, -1.0D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.463772 4 C s 149 3.257982 6 C s 95 -3.136882 4 C s 336 2.603830 13 C py 37 -2.313515 2 N s 41 2.323578 2 N s 64 1.540029 3 O s 14 -1.462148 1 O s 340 -1.443136 13 C py 10 1.403765 1 O s Vector 376 Occ=0.000000D+00 E= 6.221881D+00 MO Center= -7.8D-01, -1.1D+00, -1.1D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.496840 2 N s 37 -2.185169 2 N s 95 -1.561050 4 C s 149 1.533265 6 C s 64 1.518152 3 O s 10 1.485039 1 O s 336 -1.349942 13 C py 68 -1.323138 3 O s 104 -1.274309 4 C d -2 35 1.194950 2 N py Vector 377 Occ=0.000000D+00 E= 6.332855D+00 MO Center= 2.0D+00, 1.6D+00, 9.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.295743 6 C s 95 -2.752614 4 C s 196 1.921498 8 O px 185 1.751828 7 C d -2 162 -1.538792 6 C d 2 177 -1.542905 7 C px 390 1.452437 16 H s 227 1.389943 9 C px 172 -1.341712 7 C s 257 -1.248189 10 N s Vector 378 Occ=0.000000D+00 E= 6.492931D+00 MO Center= -8.1D-01, 2.4D+00, 1.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 3.157695 12 O s 280 -2.712853 11 O s 311 -2.369473 12 O s 252 -1.973998 10 N pz 284 1.981197 11 O s 149 -1.687870 6 C s 256 -1.627771 10 N pz 260 1.602715 10 N pz 95 1.508848 4 C s 306 -1.414010 12 O pz Vector 379 Occ=0.000000D+00 E= 6.506557D+00 MO Center= -9.7D-01, -2.8D+00, -7.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -3.099871 3 O s 10 2.944806 1 O s 14 -2.352407 1 O s 68 2.209946 3 O s 34 -1.972778 2 N px 38 -1.831183 2 N px 42 1.780078 2 N px 334 1.606089 13 C s 61 -1.475992 3 O px 118 -1.478887 5 C s Vector 380 Occ=0.000000D+00 E= 6.938639D+00 MO Center= -5.9D-01, -2.6D+00, -6.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.878532 2 N s 21 -0.796238 1 O d 1 93 0.580655 4 C py 149 0.513669 6 C s 95 -0.507148 4 C s 73 -0.482872 3 O d -1 145 0.462772 6 C s 26 0.391800 1 O d 1 335 -0.373349 13 C px 178 0.356926 7 C py Vector 381 Occ=0.000000D+00 E= 6.941987D+00 MO Center= -5.2D-01, 1.9D+00, 1.3D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.385721 6 C s 95 -1.177914 4 C s 319 -0.785023 12 O d 2 91 -0.735201 4 C s 226 0.575086 9 C s 178 0.560283 7 C py 336 -0.558178 13 C py 177 -0.505089 7 C px 253 -0.486870 10 N s 41 0.388085 2 N s Vector 382 Occ=0.000000D+00 E= 6.968609D+00 MO Center= -1.5D+00, -2.4D+00, -7.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.569746 6 C s 95 -1.121842 4 C s 92 0.937744 4 C px 334 0.895855 13 C s 73 -0.887226 3 O d -1 231 -0.739907 9 C px 178 0.716094 7 C py 93 -0.678132 4 C py 232 -0.581506 9 C py 336 -0.571687 13 C py Vector 383 Occ=0.000000D+00 E= 6.992234D+00 MO Center= -8.7D-01, 2.0D+00, 1.1D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.170879 7 C s 336 -1.161980 13 C py 227 -1.071998 9 C px 280 1.049933 11 O s 256 0.878166 10 N pz 254 0.825774 10 N px 229 -0.817591 9 C pz 307 -0.801085 12 O s 145 -0.740924 6 C s 315 0.739430 12 O d -2 Vector 384 Occ=0.000000D+00 E= 6.992673D+00 MO Center= -9.1D-01, 2.4D+00, 9.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 2.090117 10 N s 227 1.342221 9 C px 149 -1.087511 6 C s 336 0.986021 13 C py 173 0.802851 7 C px 231 0.709427 9 C px 172 -0.635273 7 C s 95 0.623930 4 C s 335 -0.621868 13 C px 92 -0.578596 4 C px Vector 385 Occ=0.000000D+00 E= 7.013186D+00 MO Center= -8.4D-01, -1.9D+00, -6.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.421415 2 N s 334 -0.836133 13 C s 118 0.813907 5 C s 93 0.755871 4 C py 149 -0.721693 6 C s 172 -0.583099 7 C s 20 0.579605 1 O d 0 227 0.550523 9 C px 256 -0.497085 10 N pz 74 0.478937 3 O d 0 Vector 386 Occ=0.000000D+00 E= 7.039440D+00 MO Center= -2.1D-01, 3.8D-01, 2.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.793507 6 C s 95 -1.562599 4 C s 118 1.447939 5 C s 93 1.365052 4 C py 336 1.304660 13 C py 38 0.994169 2 N px 64 0.916524 3 O s 145 -0.820591 6 C s 92 -0.787240 4 C px 231 -0.711623 9 C px Vector 387 Occ=0.000000D+00 E= 7.048840D+00 MO Center= -1.3D+00, -1.4D+00, -5.5D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 2.079448 13 C py 118 -1.788452 5 C s 91 1.642124 4 C s 227 1.572334 9 C px 172 -1.528070 7 C s 145 1.380457 6 C s 10 1.156760 1 O s 120 -1.018161 5 C py 149 0.965677 6 C s 93 0.930660 4 C py Vector 388 Occ=0.000000D+00 E= 7.053413D+00 MO Center= 1.2D+00, 1.9D+00, 7.2D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 1.158844 13 C py 149 1.048601 6 C s 172 0.923437 7 C s 118 0.909642 5 C s 145 -0.903603 6 C s 226 -0.847991 9 C s 95 -0.837702 4 C s 93 0.772941 4 C py 174 -0.760126 7 C py 257 -0.748302 10 N s Vector 389 Occ=0.000000D+00 E= 7.115935D+00 MO Center= 1.9D+00, 1.8D+00, 9.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.270370 6 C s 95 -1.135116 4 C s 208 -0.729416 8 O d -1 228 -0.721627 9 C py 253 0.720869 10 N s 232 -0.675096 9 C py 178 0.620464 7 C py 209 -0.615706 8 O d 0 335 -0.584167 13 C px 334 -0.530216 13 C s Vector 390 Occ=0.000000D+00 E= 7.124870D+00 MO Center= -9.5D-01, -2.6D+00, -7.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.421296 13 C s 91 -1.280584 4 C s 149 0.963467 6 C s 95 -0.761435 4 C s 19 0.707532 1 O d -1 75 0.700605 3 O d 1 172 0.669086 7 C s 93 -0.533395 4 C py 24 -0.511811 1 O d -1 80 -0.505844 3 O d 1 Vector 391 Occ=0.000000D+00 E= 7.140111D+00 MO Center= -8.5D-01, 2.0D+00, 8.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.458940 9 C s 336 -1.569895 13 C py 334 -1.368960 13 C s 228 -0.775264 9 C py 337 -0.758190 13 C pz 172 -0.660007 7 C s 292 0.635180 11 O d 2 91 -0.629343 4 C s 229 -0.591078 9 C pz 410 0.510578 18 H s Vector 392 Occ=0.000000D+00 E= 7.157621D+00 MO Center= -8.9D-01, -1.4D-01, -1.2D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 373 0.845940 14 O d 2 92 0.746989 4 C px 149 -0.581762 6 C s 119 0.573620 5 C px 284 0.564670 11 O s 378 -0.554126 14 O d 2 95 0.543189 4 C s 118 -0.514532 5 C s 351 0.495575 13 C d 2 75 -0.448985 3 O d 1 Vector 393 Occ=0.000000D+00 E= 7.172284D+00 MO Center= -1.1D+00, -1.3D+00, -5.8D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -2.051663 5 C s 92 1.947796 4 C px 336 -1.779711 13 C py 227 -1.530920 9 C px 93 -1.425817 4 C py 119 1.369797 5 C px 174 1.027978 7 C py 145 0.935250 6 C s 173 -0.923105 7 C px 94 0.813938 4 C pz Vector 394 Occ=0.000000D+00 E= 7.172723D+00 MO Center= -9.4D-01, 1.6D+00, 4.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.849535 13 C s 227 2.028089 9 C px 172 -1.531665 7 C s 118 -1.019415 5 C s 228 1.012560 9 C py 229 0.994533 9 C pz 173 0.947210 7 C px 92 0.833162 4 C px 174 -0.774032 7 C py 337 0.701522 13 C pz Vector 395 Occ=0.000000D+00 E= 7.223957D+00 MO Center= -1.0D+00, 7.6D-01, -7.6D-03, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 0.819945 9 C s 256 -0.765784 10 N pz 334 -0.731784 13 C s 92 -0.684662 4 C px 307 0.576812 12 O s 93 0.569212 4 C py 335 -0.521143 13 C px 39 -0.513227 2 N py 38 0.503901 2 N px 318 -0.502509 12 O d 1 Vector 396 Occ=0.000000D+00 E= 7.252694D+00 MO Center= -9.5D-01, -1.0D+00, -2.5D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.587358 7 C s 118 1.420943 5 C s 145 -1.011461 6 C s 149 0.969587 6 C s 95 -0.823491 4 C s 92 -0.724908 4 C px 284 -0.704069 11 O s 334 -0.641029 13 C s 72 0.624506 3 O d -2 146 0.621792 6 C px Vector 397 Occ=0.000000D+00 E= 7.288756D+00 MO Center= -1.4D-01, -2.3D-01, -8.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.524989 7 C s 226 -2.349249 9 C s 336 1.969283 13 C py 145 -1.707902 6 C s 118 1.390585 5 C s 228 1.392653 9 C py 199 -1.246521 8 O s 284 -1.147325 11 O s 149 1.061425 6 C s 335 0.999306 13 C px Vector 398 Occ=0.000000D+00 E= 7.309983D+00 MO Center= 6.5D-01, 1.1D+00, 2.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.686460 7 C s 199 -2.555523 8 O s 145 -2.517136 6 C s 149 2.032814 6 C s 201 1.409610 8 O py 95 -1.371220 4 C s 336 -1.363127 13 C py 178 1.258093 7 C py 226 1.214918 9 C s 203 -1.133023 8 O s Vector 399 Occ=0.000000D+00 E= 7.321846D+00 MO Center= 1.3D-02, 1.4D+00, 9.1D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.244141 7 C s 226 -2.484861 9 C s 199 -1.843350 8 O s 118 1.423936 5 C s 257 1.379269 10 N s 145 -1.344640 6 C s 365 1.133863 14 O s 203 -1.122945 8 O s 361 1.076049 14 O s 201 1.056595 8 O py Vector 400 Occ=0.000000D+00 E= 7.367718D+00 MO Center= -9.5D-01, 1.5D+00, -3.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.082205 9 C s 253 -2.071862 10 N s 172 -1.602384 7 C s 257 -1.524980 10 N s 361 1.512111 14 O s 149 -1.404210 6 C s 284 1.328477 11 O s 365 1.307645 14 O s 91 -1.228058 4 C s 95 1.115664 4 C s Vector 401 Occ=0.000000D+00 E= 7.375937D+00 MO Center= -1.1D+00, -1.9D+00, -9.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.612367 4 C s 41 -2.620663 2 N s 37 -2.330720 2 N s 336 2.235873 13 C py 39 -1.847008 2 N py 92 -1.724918 4 C px 226 -1.501970 9 C s 172 -1.322433 7 C s 68 0.990715 3 O s 199 0.963189 8 O s Vector 402 Occ=0.000000D+00 E= 7.403129D+00 MO Center= -8.4D-01, 3.1D-01, -1.5D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.182869 13 C s 361 -1.781565 14 O s 149 1.625489 6 C s 365 -1.564885 14 O s 253 -1.372800 10 N s 95 -1.110537 4 C s 227 0.970951 9 C px 364 -0.873983 14 O pz 337 -0.820315 13 C pz 307 0.776042 12 O s Vector 403 Occ=0.000000D+00 E= 7.444022D+00 MO Center= -5.5D-02, 1.5D+00, 9.3D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 2.272432 10 N s 311 -2.091074 12 O s 307 -1.952382 12 O s 37 1.861020 2 N s 226 1.777603 9 C s 256 1.492005 10 N pz 310 1.337288 12 O pz 260 1.315546 10 N pz 284 1.312079 11 O s 91 -1.268620 4 C s Vector 404 Occ=0.000000D+00 E= 7.453846D+00 MO Center= -2.3D-01, -1.8D+00, -4.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 4.129206 2 N s 14 -2.233711 1 O s 10 -2.074501 1 O s 311 1.491541 12 O s 12 -1.333503 1 O py 284 -1.318332 11 O s 43 -1.160688 2 N py 39 -1.129931 2 N py 64 -1.089131 3 O s 42 0.960229 2 N px Vector 405 Occ=0.000000D+00 E= 7.461729D+00 MO Center= 6.5D-01, 2.1D+00, 1.1D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 2.827651 11 O s 311 -2.809696 12 O s 260 1.948067 10 N pz 256 1.906640 10 N pz 172 1.513116 7 C s 307 -1.519259 12 O s 226 -1.470356 9 C s 254 1.366623 10 N px 95 1.306752 4 C s 258 1.254032 10 N px Vector 406 Occ=0.000000D+00 E= 7.471412D+00 MO Center= -8.4D-01, 1.6D+00, 1.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 3.276365 10 N s 284 -2.495671 11 O s 280 -2.184226 11 O s 37 -1.907957 2 N s 311 1.690467 12 O s 260 -1.539838 10 N pz 226 1.376389 9 C s 254 -1.381473 10 N px 281 -1.366198 11 O px 14 1.347923 1 O s Vector 407 Occ=0.000000D+00 E= 7.478402D+00 MO Center= -1.5D+00, -2.5D+00, -8.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.119576 3 O s 14 -3.713860 1 O s 38 2.956317 2 N px 42 2.856187 2 N px 64 2.512809 3 O s 92 -2.512908 4 C px 118 2.000343 5 C s 65 1.955457 3 O px 37 -1.916132 2 N s 43 -1.865598 2 N py Vector 408 Occ=0.000000D+00 E= 7.636753D+00 MO Center= 2.2D+00, 1.9D+00, 1.1D+00, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.006655 6 C s 95 2.801677 4 C s 145 2.162428 6 C s 400 -2.157692 17 H s 200 2.062622 8 O px 174 1.948498 7 C py 177 1.841226 7 C px 203 -1.477334 8 O s 334 -1.422286 13 C s 118 -1.080751 5 C s Vector 409 Occ=0.000000D+00 E= 7.703730D+00 MO Center= -8.5D-01, 3.2D-01, -1.8D+00, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 420 -2.127394 19 H s 149 2.088099 6 C s 365 -2.087005 14 O s 334 1.871868 13 C s 231 -1.450577 9 C px 363 1.443619 14 O py 95 -1.317367 4 C s 362 -1.178757 14 O px 364 -1.080186 14 O pz 178 1.036128 7 C py Vector 410 Occ=0.000000D+00 E= 2.396451D+01 MO Center= 1.0D+00, -4.0D-01, 1.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.197489 4 C s 149 -2.138182 6 C s 110 1.074778 5 C s 137 1.046762 6 C s 109 -0.984782 5 C s 83 0.966640 4 C s 136 -0.960082 6 C s 164 0.922898 7 C s 82 -0.885629 4 C s 178 -0.866454 7 C py Vector 411 Occ=0.000000D+00 E= 2.420460D+01 MO Center= -6.6D-02, -2.0D-01, -2.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 326 1.708688 13 C s 334 1.630160 13 C s 325 -1.550180 13 C s 83 -0.975702 4 C s 93 -0.912617 4 C py 82 0.886193 4 C s 137 0.823471 6 C s 335 0.819883 13 C px 136 -0.748852 6 C s 330 -0.736981 13 C s Vector 412 Occ=0.000000D+00 E= 2.428158D+01 MO Center= 9.7D-01, 1.6D-01, 2.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 164 1.568131 7 C s 163 -1.415299 7 C s 83 -1.012282 4 C s 218 0.931514 9 C s 82 0.915603 4 C s 217 -0.841841 9 C s 168 -0.811457 7 C s 110 -0.709026 5 C s 149 -0.672552 6 C s 95 0.664196 4 C s Vector 413 Occ=0.000000D+00 E= 2.431282D+01 MO Center= 5.9D-01, 3.5D-01, 2.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 1.503596 9 C s 217 -1.360128 9 C s 164 -1.165438 7 C s 163 1.052126 7 C s 83 -0.996537 4 C s 82 0.901174 4 C s 172 -0.673309 7 C s 222 -0.652961 9 C s 227 0.564339 9 C px 110 0.494345 5 C s Vector 414 Occ=0.000000D+00 E= 2.434939D+01 MO Center= 1.5D+00, -9.7D-01, 1.7D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 1.663764 5 C s 109 -1.503593 5 C s 137 -1.356824 6 C s 136 1.227194 6 C s 114 -0.731355 5 C s 120 0.697605 5 C py 146 0.638926 6 C px 141 0.586819 6 C s 93 -0.534374 4 C py 149 0.497069 6 C s Vector 415 Occ=0.000000D+00 E= 2.449966D+01 MO Center= 4.4D-01, -2.1D-01, -3.7D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 326 1.300877 13 C s 149 1.283633 6 C s 325 -1.165451 13 C s 95 -1.087509 4 C s 137 -1.020968 6 C s 83 0.967030 4 C s 136 0.915919 6 C s 218 0.879314 9 C s 82 -0.867754 4 C s 118 -0.820045 5 C s Vector 416 Occ=0.000000D+00 E= 3.582173D+01 MO Center= -6.1D-01, 2.1D+00, 7.9D-01, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 245 -2.301131 10 N s 244 2.149930 10 N s 257 -0.694830 10 N s 228 0.668933 9 C py 227 -0.628178 9 C px 172 0.613170 7 C s 249 0.603791 10 N s 307 -0.465833 12 O s 255 0.438132 10 N py 226 0.428696 9 C s Vector 417 Occ=0.000000D+00 E= 3.584543D+01 MO Center= -7.3D-01, -2.5D+00, -7.0D-01, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 -2.302633 2 N s 28 2.150173 2 N s 41 -0.860541 2 N s 93 -0.828837 4 C py 149 0.769297 6 C s 118 0.740681 5 C s 95 -0.642494 4 C s 33 0.627673 2 N s 92 -0.535542 4 C px 37 -0.506222 2 N s Vector 418 Occ=0.000000D+00 E= 5.023062D+01 MO Center= -9.0D-01, 1.9D+00, 6.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.767482 10 N s 272 1.572125 11 O s 271 -1.505905 11 O s 299 1.446819 12 O s 298 -1.385856 12 O s 284 -0.827471 11 O s 56 0.583709 3 O s 311 -0.584052 12 O s 55 -0.559223 3 O s 191 -0.487028 8 O s Vector 419 Occ=0.000000D+00 E= 5.024527D+01 MO Center= -1.0D+00, -2.3D+00, -6.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.956308 2 N s 2 1.576319 1 O s 56 1.546389 3 O s 1 -1.509764 1 O s 55 -1.480993 3 O s 257 -0.828298 10 N s 14 -0.803644 1 O s 68 -0.733072 3 O s 299 -0.601038 12 O s 298 0.575507 12 O s Vector 420 Occ=0.000000D+00 E= 5.026961D+01 MO Center= 1.8D+00, 1.9D+00, 9.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 -2.230997 8 O s 190 2.132456 8 O s 199 -1.034596 8 O s 145 0.799419 6 C s 174 0.783607 7 C py 118 -0.755966 5 C s 173 0.683778 7 C px 334 -0.654994 13 C s 272 -0.651362 11 O s 271 0.623339 11 O s Vector 421 Occ=0.000000D+00 E= 5.031993D+01 MO Center= -6.1D-01, 1.5D+00, 2.7D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 353 -1.487527 14 O s 299 -1.449089 12 O s 352 1.422501 14 O s 298 1.385076 12 O s 272 0.916481 11 O s 271 -0.876016 11 O s 334 0.636231 13 C s 361 -0.623596 14 O s 311 0.581771 12 O s 284 -0.531462 11 O s Vector 422 Occ=0.000000D+00 E= 5.034218D+01 MO Center= -9.6D-01, 1.3D+00, -6.3D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 353 -1.706637 14 O s 352 1.631164 14 O s 272 -1.246263 11 O s 271 1.190590 11 O s 299 0.980974 12 O s 298 -0.937140 12 O s 361 -0.756512 14 O s 280 -0.505820 11 O s 334 0.501283 13 C s 311 -0.425390 12 O s Vector 423 Occ=0.000000D+00 E= 5.034732D+01 MO Center= -1.1D+00, -2.8D+00, -8.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.662965 3 O s 2 -1.620329 1 O s 55 -1.588775 3 O s 1 1.548151 1 O s 14 0.691478 1 O s 68 -0.667320 3 O s 64 0.650033 3 O s 10 -0.622147 1 O s 38 0.559390 2 N px 42 -0.537855 2 N px center of mass -------------- x = -0.03479241 y = 0.01095933 z = 0.00588711 moments of inertia (a.u.) ------------------ 3451.075560526931 -199.676150894024 -401.752569275702 -199.676150894024 1876.363059104499 -879.050236486099 -401.752569275702 -879.050236486099 3988.767004455917 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -52.000000 -52.000000 103.000000 1 1 0 0 1.967874 0.474266 0.474266 1.019342 1 0 1 0 0.394084 -0.162181 -0.162181 0.718446 1 0 0 1 0.561111 -0.108762 -0.108762 0.778635 2 2 0 0 -62.282005 -357.037020 -357.037020 651.792035 2 1 1 0 -1.621424 -48.427797 -48.427797 95.234170 2 1 0 1 1.026252 -107.976580 -107.976580 216.979413 2 0 2 0 -92.133755 -750.411787 -750.411787 1408.689819 2 0 1 1 -11.662349 -225.325664 -225.325664 438.988980 2 0 0 2 -69.512154 -207.192278 -207.192278 344.872402 Line search: step= 1.00 grad=-3.4D-03 hess= 6.5D-04 energy= -791.758767 mode=downhill new step= 2.64 predicted energy= -791.760524 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 -------- 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 -0.16448913 -3.56099484 -0.88986350 2 N 7.0000 -0.72335315 -2.46953687 -0.69947456 3 O 8.0000 -1.95207148 -2.37801892 -0.77848284 4 C 6.0000 0.02049711 -1.33379676 -0.37687024 5 C 6.0000 1.33520407 -1.47100040 0.02403957 6 C 6.0000 2.09741508 -0.40233492 0.45280099 7 C 6.0000 1.47970266 0.86092992 0.62791703 8 O 8.0000 2.23378005 1.88427545 1.11276074 9 C 6.0000 0.14527879 1.04197362 0.28034614 10 N 7.0000 -0.63953237 2.11177212 0.76124924 11 O 8.0000 -1.66605538 2.39561495 0.12108473 12 O 8.0000 -0.35600347 2.69603204 1.79914578 13 C 6.0000 -0.64200814 -0.00113084 -0.44770927 14 O 8.0000 -0.83947170 0.34754803 -1.83280377 15 H 1.0000 1.73119506 -2.48185786 -0.01598277 16 H 1.0000 3.15117882 -0.50140411 0.68321782 17 H 1.0000 3.09339767 1.52452953 1.35247251 18 H 1.0000 -1.63447686 -0.04438611 0.00963223 19 H 1.0000 -1.44283491 1.10281044 -1.80887527 Atomic Mass ----------- O 15.994910 N 14.003070 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 926.1269639853 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0383797198 0.6403072289 0.5116653896 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 27 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 27 5s4p2d O 6-311++G(2d,2p) 11 27 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 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: 428 number of shells: 184 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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: 911 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 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 8.98864E-07 Largest S eigenvalue : 9.29455E-06 !! The overlap matrix has 5 vectors deemed linearly dependent with eigenvalues: 8.99D-07 1.88D-06 2.36D-06 7.88D-06 9.29D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Time after variat. SCF: 507.4 Time prior to 1st pass: 507.4 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62248746 Stack Space remaining (MW): 62.26 62256420 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -791.7433292040 -1.72D+03 1.73D-03 9.07D-02 514.8 d= 0,ls=0.0,diis 2 -791.7600113787 -1.67D-02 2.80D-04 3.17D-03 522.2 d= 0,ls=0.0,diis 3 -791.7596107616 4.01D-04 1.57D-04 8.44D-03 529.9 d= 0,ls=0.0,diis 4 -791.7604326793 -8.22D-04 4.83D-05 5.26D-04 537.3 d= 0,ls=0.0,diis 5 -791.7604717699 -3.91D-05 1.80D-05 1.49D-04 544.9 d= 0,ls=0.0,diis 6 -791.7604861220 -1.44D-05 6.98D-06 5.19D-06 552.4 d= 0,ls=0.0,diis 7 -791.7604866654 -5.43D-07 4.09D-06 2.14D-06 560.0 Total DFT energy = -791.760486665410 One electron energy = -2938.735720390892 Coulomb energy = 1320.015712301714 Exchange-Corr. energy = -99.167442561512 Nuclear repulsion energy = 926.126963985280 Numeric. integr. density = 103.999956468596 Total iterative time = 53.2s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.913880D+01 MO Center= 2.2D+00, 1.9D+00, 1.1D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.551694 8 O s 191 0.469519 8 O s Vector 2 Occ=2.000000D+00 E=-1.908533D+01 MO Center= -1.7D+00, 2.4D+00, 1.2D-01, r^2= 2.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.551044 11 O s 272 0.469056 11 O s 298 -0.026350 12 O s Vector 3 Occ=2.000000D+00 E=-1.908508D+01 MO Center= -3.6D-01, 2.7D+00, 1.8D+00, r^2= 2.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.551040 12 O s 299 0.469055 12 O s 257 -0.028377 10 N s 271 0.026353 11 O s Vector 4 Occ=2.000000D+00 E=-1.907333D+01 MO Center= -2.0D+00, -2.4D+00, -7.8D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.551666 3 O s 56 0.469585 3 O s 41 -0.025457 2 N s Vector 5 Occ=2.000000D+00 E=-1.907078D+01 MO Center= -1.6D-01, -3.6D+00, -8.9D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.551670 1 O s 2 0.469583 1 O s 41 -0.026716 2 N s Vector 6 Occ=2.000000D+00 E=-1.906461D+01 MO Center= -8.4D-01, 3.5D-01, -1.8D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 0.551694 14 O s 353 0.469539 14 O s Vector 7 Occ=2.000000D+00 E=-1.447176D+01 MO Center= -6.4D-01, 2.1D+00, 7.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 0.557905 10 N s 245 0.465549 10 N s Vector 8 Occ=2.000000D+00 E=-1.446127D+01 MO Center= -7.2D-01, -2.5D+00, -7.0D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.557908 2 N s 29 0.465538 2 N s Vector 9 Occ=2.000000D+00 E=-1.019276D+01 MO Center= 1.5D+00, 8.6D-01, 6.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.563397 7 C s 164 0.463110 7 C s 149 0.028106 6 C s 95 -0.025556 4 C s Vector 10 Occ=2.000000D+00 E=-1.015734D+01 MO Center= -6.4D-01, -1.1D-03, -4.5D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 0.563477 13 C s 326 0.463034 13 C s Vector 11 Occ=2.000000D+00 E=-1.012899D+01 MO Center= 1.5D-01, 1.0D+00, 2.8D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 0.563288 9 C s 218 0.463071 9 C s Vector 12 Occ=2.000000D+00 E=-1.012520D+01 MO Center= 3.4D-02, -1.3D+00, -3.7D-01, r^2= 4.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 0.560262 4 C s 83 0.460616 4 C s 109 0.058144 5 C s 110 0.047923 5 C s Vector 13 Occ=2.000000D+00 E=-1.012199D+01 MO Center= 1.3D+00, -1.5D+00, 2.0D-02, r^2= 4.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 0.560152 5 C s 110 0.460584 5 C s 82 -0.058272 4 C s 83 -0.047818 4 C s Vector 14 Occ=2.000000D+00 E=-1.010396D+01 MO Center= 2.1D+00, -4.0D-01, 4.5D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 0.563165 6 C s 137 0.463027 6 C s 149 0.033040 6 C s 95 -0.027237 4 C s Vector 15 Occ=2.000000D+00 E=-1.116639D+00 MO Center= -7.9D-01, 2.3D+00, 8.8D-01, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.402957 10 N s 303 0.270429 12 O s 276 0.252515 11 O s 257 0.205121 10 N s 307 0.205903 12 O s 280 0.189825 11 O s 253 0.159482 10 N s 245 -0.144040 10 N s 284 -0.100655 11 O s 299 -0.096351 12 O s Vector 16 Occ=2.000000D+00 E=-1.102759D+00 MO Center= -8.9D-01, -2.7D+00, -7.6D-01, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.403797 2 N s 60 0.265654 3 O s 6 0.254718 1 O s 41 0.216767 2 N s 64 0.199709 3 O s 10 0.194956 1 O s 37 0.159037 2 N s 29 -0.144407 2 N s 68 -0.101527 3 O s 14 -0.100930 1 O s Vector 17 Occ=2.000000D+00 E=-9.982702D-01 MO Center= 2.2D+00, 1.6D+00, 1.0D+00, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 0.504928 8 O s 199 0.424721 8 O s 191 -0.177261 8 O s 168 0.170819 7 C s 190 -0.110142 8 O s 399 0.088502 17 H s 173 -0.087561 7 C px 197 -0.079310 8 O py 226 -0.079467 9 C s 174 -0.074388 7 C py Vector 18 Occ=2.000000D+00 E=-9.334586D-01 MO Center= -8.7D-01, 2.2D+00, 6.6D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 276 0.342539 11 O s 303 -0.341982 12 O s 280 0.292486 11 O s 307 -0.288343 12 O s 252 -0.157011 10 N pz 357 0.136576 14 O s 272 -0.120158 11 O s 299 0.119691 12 O s 361 0.118481 14 O s 250 -0.117587 10 N px Vector 19 Occ=2.000000D+00 E=-9.179817D-01 MO Center= -8.8D-01, -1.8D+00, -9.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.308985 1 O s 60 -0.286602 3 O s 10 0.264507 1 O s 357 -0.253833 14 O s 64 -0.246701 3 O s 361 -0.216843 14 O s 34 0.140468 2 N px 2 -0.108380 1 O s 35 -0.100113 2 N py 56 0.100483 3 O s Vector 20 Occ=2.000000D+00 E=-9.122621D-01 MO Center= -9.1D-01, -4.8D-01, -1.2D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 357 0.401925 14 O s 361 0.341234 14 O s 60 -0.210827 3 O s 6 0.189859 1 O s 64 -0.181829 3 O s 10 0.168695 1 O s 353 -0.141339 14 O s 330 0.137202 13 C s 34 0.101864 2 N px 276 -0.095547 11 O s Vector 21 Occ=2.000000D+00 E=-7.687657D-01 MO Center= 5.1D-01, -2.9D-01, 1.4D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.219494 4 C s 114 0.208644 5 C s 222 0.197983 9 C s 141 0.170420 6 C s 149 -0.169640 6 C s 95 0.168475 4 C s 168 0.161536 7 C s 41 -0.160289 2 N s 91 0.155577 4 C s 226 0.147208 9 C s Vector 22 Occ=2.000000D+00 E=-7.182793D-01 MO Center= -3.0D-02, 7.5D-02, 1.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 222 0.262227 9 C s 257 -0.226898 10 N s 87 -0.219467 4 C s 41 0.197434 2 N s 226 0.159554 9 C s 114 -0.144376 5 C s 253 0.139162 10 N s 168 0.123704 7 C s 280 -0.124252 11 O s 276 -0.122153 11 O s Vector 23 Occ=2.000000D+00 E=-6.793657D-01 MO Center= 7.3D-01, -4.6D-01, 1.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.284231 6 C s 145 0.159944 6 C s 114 0.147686 5 C s 87 -0.146230 4 C s 168 0.145957 7 C s 37 -0.135334 2 N s 41 0.120739 2 N s 33 -0.116023 2 N s 137 -0.112719 6 C s 60 0.111117 3 O s Vector 24 Occ=2.000000D+00 E=-5.905171D-01 MO Center= 5.7D-01, 4.6D-01, 3.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 0.242393 5 C s 168 -0.230983 7 C s 249 0.198177 10 N s 253 0.193838 10 N s 172 -0.152724 7 C s 330 -0.146313 13 C s 280 -0.144695 11 O s 276 -0.141725 11 O s 118 0.139265 5 C s 307 -0.131907 12 O s Vector 25 Occ=2.000000D+00 E=-5.887343D-01 MO Center= -1.4D-02, -2.7D-01, -2.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.287087 13 C s 37 -0.185593 2 N s 33 -0.183504 2 N s 168 -0.180794 7 C s 334 0.165363 13 C s 10 0.137968 1 O s 6 0.134514 1 O s 89 0.128589 4 C py 172 -0.121066 7 C s 64 0.116093 3 O s Vector 26 Occ=2.000000D+00 E=-5.288759D-01 MO Center= 1.2D+00, -1.3D-01, 3.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.230821 6 C s 145 0.215368 6 C s 114 -0.184108 5 C s 149 -0.177735 6 C s 118 -0.163159 5 C s 95 0.143340 4 C s 196 0.130335 8 O px 33 0.125048 2 N s 170 -0.121534 7 C py 64 -0.116679 3 O s Vector 27 Occ=2.000000D+00 E=-4.712577D-01 MO Center= 4.8D-01, 9.0D-01, 3.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 0.176932 8 O px 222 0.170495 9 C s 249 -0.164574 10 N s 280 0.160716 11 O s 253 -0.159388 10 N s 307 0.158791 12 O s 226 0.150534 9 C s 303 0.140565 12 O s 276 0.134399 11 O s 10 -0.123536 1 O s Vector 28 Occ=2.000000D+00 E=-4.562679D-01 MO Center= 3.4D-01, 9.0D-01, 5.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.203844 12 O s 303 0.168974 12 O s 249 -0.154806 10 N s 280 0.145509 11 O s 196 -0.135247 8 O px 253 -0.131870 10 N s 276 0.125045 11 O s 334 0.118857 13 C s 251 -0.110268 10 N py 306 0.109696 12 O pz Vector 29 Occ=2.000000D+00 E=-4.349923D-01 MO Center= -5.3D-01, -1.4D+00, -4.1D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.253134 6 C s 64 0.239719 3 O s 10 0.216470 1 O s 60 0.202211 3 O s 95 -0.194753 4 C s 33 -0.181951 2 N s 6 0.180120 1 O s 37 -0.169262 2 N s 61 -0.144742 3 O px 35 0.115895 2 N py Vector 30 Occ=2.000000D+00 E=-4.220596D-01 MO Center= -3.6D-01, 5.4D-01, 7.1D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.172089 10 N px 280 0.131995 11 O s 10 0.121732 1 O s 340 -0.117198 13 C py 246 0.109964 10 N px 252 -0.104957 10 N pz 276 0.105227 11 O s 279 -0.103297 11 O pz 6 0.101590 1 O s 35 0.097778 2 N py Vector 31 Occ=2.000000D+00 E=-4.025011D-01 MO Center= -3.6D-01, 1.2D+00, 5.8D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 0.221454 10 N pz 149 0.208358 6 C s 307 -0.184530 12 O s 95 -0.179565 4 C s 305 -0.149455 12 O py 303 -0.145790 12 O s 277 -0.144178 11 O px 248 0.141019 10 N pz 280 0.130401 11 O s 178 0.124517 7 C py Vector 32 Occ=2.000000D+00 E=-4.014516D-01 MO Center= -2.0D-01, -7.7D-01, -9.6D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.215750 2 N pz 149 0.179657 6 C s 95 -0.158495 4 C s 251 0.151846 10 N py 32 0.136792 2 N pz 40 0.129389 2 N pz 63 0.113576 3 O pz 247 0.096599 10 N py 9 0.093512 1 O pz 306 -0.093947 12 O pz Vector 33 Occ=2.000000D+00 E=-3.955836D-01 MO Center= -4.9D-01, -2.6D-01, -1.2D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.175013 11 O s 250 0.168057 10 N px 276 0.128053 11 O s 64 -0.124376 3 O s 36 0.118250 2 N pz 34 -0.111457 2 N px 87 0.109248 4 C s 246 0.107349 10 N px 279 -0.106148 11 O pz 332 -0.100816 13 C py Vector 34 Occ=2.000000D+00 E=-3.854206D-01 MO Center= -5.4D-01, -3.5D-01, -1.9D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.184393 1 O s 149 0.184941 6 C s 307 0.158230 12 O s 64 -0.154288 3 O s 280 -0.150251 11 O s 6 0.141003 1 O s 95 -0.138298 4 C s 8 -0.123685 1 O py 61 0.116519 3 O px 252 -0.115578 10 N pz Vector 35 Occ=2.000000D+00 E=-3.764214D-01 MO Center= -8.2D-01, -7.1D-02, -5.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.164591 2 N pz 359 -0.143895 14 O py 358 0.137385 14 O px 361 0.136228 14 O s 251 -0.132421 10 N py 420 -0.127923 19 H s 333 -0.127111 13 C pz 306 0.121186 12 O pz 334 -0.111751 13 C s 307 0.111110 12 O s Vector 36 Occ=2.000000D+00 E=-3.633948D-01 MO Center= 2.7D-01, -1.2D+00, -1.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.200947 3 O s 61 -0.174552 3 O px 34 0.164824 2 N px 116 0.148202 5 C py 199 0.147816 8 O s 197 0.144136 8 O py 60 0.138553 3 O s 10 -0.135286 1 O s 380 -0.133794 15 H s 57 -0.120417 3 O px Vector 37 Occ=2.000000D+00 E=-3.429165D-01 MO Center= 8.1D-01, 1.2D-01, 6.5D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 142 0.182221 6 C px 331 0.178993 13 C px 390 0.164690 16 H s 138 0.125307 6 C px 327 0.117758 13 C px 389 0.114186 16 H s 168 -0.106045 7 C s 410 -0.105052 18 H s 41 0.097990 2 N s 146 0.096984 6 C px Vector 38 Occ=2.000000D+00 E=-3.287234D-01 MO Center= 1.0D+00, 2.8D-01, 2.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.159862 8 O pz 202 0.137977 8 O pz 332 -0.129582 13 C py 142 0.127143 6 C px 390 0.116920 16 H s 257 0.108942 10 N s 116 -0.108124 5 C py 149 0.107672 6 C s 194 0.106723 8 O pz 171 0.104220 7 C pz Vector 39 Occ=2.000000D+00 E=-3.103176D-01 MO Center= 1.1D+00, 8.6D-01, 4.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.391497 6 C s 95 -0.318910 4 C s 198 0.224164 8 O pz 202 0.198931 8 O pz 171 0.160514 7 C pz 233 -0.153064 9 C pz 194 0.149565 8 O pz 196 -0.138281 8 O px 178 0.132630 7 C py 177 -0.131414 7 C px Vector 40 Occ=2.000000D+00 E=-2.935186D-01 MO Center= 1.3D+00, 3.6D-01, 3.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 197 0.235600 8 O py 201 0.186313 8 O py 193 0.159542 8 O py 199 0.159797 8 O s 115 -0.152957 5 C px 149 0.140411 6 C s 95 -0.120830 4 C s 88 0.116679 4 C px 143 0.113559 6 C py 360 0.112453 14 O pz Vector 41 Occ=2.000000D+00 E=-2.675776D-01 MO Center= 8.4D-01, 1.7D-01, -1.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.275089 6 C s 95 -0.226568 4 C s 360 -0.179154 14 O pz 197 0.160173 8 O py 364 -0.150285 14 O pz 170 -0.144035 7 C py 361 0.144708 14 O s 116 -0.133945 5 C py 201 0.132856 8 O py 199 0.131182 8 O s Vector 42 Occ=2.000000D+00 E=-2.379878D-01 MO Center= -2.6D-01, 2.8D-02, -6.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 361 0.203987 14 O s 149 0.178231 6 C s 359 -0.166536 14 O py 95 -0.164395 4 C s 257 0.140463 10 N s 363 -0.138288 14 O py 360 -0.137588 14 O pz 357 0.134185 14 O s 420 -0.125290 19 H s 364 -0.118504 14 O pz Vector 43 Occ=2.000000D+00 E=-2.150357D-01 MO Center= 1.1D+00, -5.0D-01, 7.3D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.212960 5 C pz 144 0.179158 6 C pz 198 -0.161793 8 O pz 121 0.156767 5 C pz 202 -0.148423 8 O pz 148 0.138867 6 C pz 113 0.133268 5 C pz 149 -0.129497 6 C s 90 0.119558 4 C pz 140 0.112968 6 C pz Vector 44 Occ=2.000000D+00 E=-1.892681D-01 MO Center= -8.5D-01, 1.9D+00, 4.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 0.280261 10 N s 278 0.249815 11 O py 282 0.232845 11 O py 304 -0.189438 12 O px 308 -0.178363 12 O px 274 0.171457 11 O py 284 -0.154198 11 O s 231 0.130156 9 C px 300 -0.129516 12 O px 305 0.125964 12 O py Vector 45 Occ=2.000000D+00 E=-1.846472D-01 MO Center= -9.8D-01, 6.5D-01, 2.8D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.220091 2 N s 305 0.191360 12 O py 309 0.174819 12 O py 278 -0.173199 11 O py 282 -0.162281 11 O py 277 -0.151092 11 O px 62 -0.145879 3 O py 66 -0.137305 3 O py 281 -0.135828 11 O px 279 0.131436 11 O pz Vector 46 Occ=2.000000D+00 E=-1.801977D-01 MO Center= -8.8D-01, -7.3D-01, -2.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.226325 2 N s 149 -0.195601 6 C s 62 -0.185898 3 O py 66 -0.175523 3 O py 95 0.173429 4 C s 7 -0.161125 1 O px 11 -0.158782 1 O px 279 -0.149827 11 O pz 8 -0.142553 1 O py 283 -0.137905 11 O pz Vector 47 Occ=2.000000D+00 E=-1.737244D-01 MO Center= -9.9D-01, -2.2D+00, -8.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.275090 1 O pz 63 -0.275970 3 O pz 149 0.266482 6 C s 13 0.252392 1 O pz 67 -0.252209 3 O pz 95 -0.216224 4 C s 5 0.184912 1 O pz 59 -0.185581 3 O pz 41 0.130690 2 N s 341 -0.112502 13 C pz Vector 48 Occ=2.000000D+00 E=-1.661996D-01 MO Center= -7.1D-01, 1.9D+00, 8.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 0.297415 12 O px 308 0.271191 12 O px 300 0.201633 12 O px 279 0.189900 11 O pz 283 0.170160 11 O pz 282 0.162856 11 O py 278 0.160755 11 O py 309 -0.131932 12 O py 275 0.130444 11 O pz 305 -0.129019 12 O py Vector 49 Occ=2.000000D+00 E=-1.626803D-01 MO Center= -8.9D-01, -2.4D-01, -9.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.239769 6 C s 358 0.238388 14 O px 362 0.222682 14 O px 95 -0.200406 4 C s 359 0.193695 14 O py 363 0.187811 14 O py 354 0.161232 14 O px 62 0.140292 3 O py 63 -0.130576 3 O pz 355 0.130811 14 O py Vector 50 Occ=2.000000D+00 E=-1.492258D-01 MO Center= -8.7D-01, -2.2D+00, -7.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.280896 1 O px 62 -0.274261 3 O py 66 -0.261729 3 O py 11 0.258249 1 O px 149 0.246782 6 C s 3 0.191756 1 O px 58 -0.186241 3 O py 95 -0.183299 4 C s 68 -0.112943 3 O s 362 0.107801 14 O px Vector 51 Occ=2.000000D+00 E=-1.317086D-01 MO Center= 4.1D-01, 1.7D-01, 1.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 0.192461 9 C pz 257 -0.176146 10 N s 198 -0.156108 8 O pz 171 0.154143 7 C pz 202 -0.149128 8 O pz 90 -0.145937 4 C pz 175 0.139459 7 C pz 94 -0.119863 4 C pz 221 0.120193 9 C pz 229 0.120035 9 C pz Vector 52 Occ=2.000000D+00 E=-7.768470D-02 MO Center= 3.8D-01, -3.0D-01, 2.5D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 148 -0.217288 6 C pz 144 -0.205109 6 C pz 94 0.201387 4 C pz 90 0.198435 4 C pz 225 0.164106 9 C pz 229 0.144698 9 C pz 152 -0.140461 6 C pz 140 -0.131222 6 C pz 86 0.126129 4 C pz 412 -0.118471 18 H s Vector 53 Occ=0.000000D+00 E= 4.652240D-02 MO Center= -1.5D-02, 2.2D-02, 2.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.295708 6 C s 95 -0.265680 4 C s 260 0.258117 10 N pz 233 -0.254026 9 C pz 125 0.225819 5 C pz 175 -0.226118 7 C pz 341 0.200873 13 C pz 121 0.193015 5 C pz 40 -0.191026 2 N pz 311 -0.184915 12 O s Vector 54 Occ=0.000000D+00 E= 8.011657D-02 MO Center= 4.3D+00, 5.8D-01, 1.4D+00, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 -3.797663 16 H s 95 3.630344 4 C s 150 3.402790 6 C px 149 -2.556555 6 C s 176 1.789805 7 C s 231 1.688966 9 C px 230 1.665426 9 C s 96 1.390085 4 C px 402 -1.371433 17 H s 177 1.269870 7 C px Vector 55 Occ=0.000000D+00 E= 8.806532D-02 MO Center= -1.8D-01, -2.0D-01, 5.5D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.038244 6 C s 392 -0.935984 16 H s 340 -0.638821 13 C py 150 0.528000 6 C px 152 0.475209 6 C pz 412 -0.474997 18 H s 177 -0.465045 7 C px 422 0.404065 19 H s 122 0.395601 5 C s 257 0.391503 10 N s Vector 56 Occ=0.000000D+00 E= 1.102448D-01 MO Center= 3.5D+00, -1.4D+00, 7.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 3.900299 16 H s 382 3.782389 15 H s 149 -3.078442 6 C s 124 2.961646 5 C py 150 -2.661383 6 C px 177 2.554671 7 C px 402 -2.461665 17 H s 122 -2.012719 5 C s 340 1.472628 13 C py 96 -1.189066 4 C px Vector 57 Occ=0.000000D+00 E= 1.247366D-01 MO Center= -1.8D+00, 9.8D-01, -1.2D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 3.373644 18 H s 392 -2.445250 16 H s 339 2.415993 13 C px 422 2.280404 19 H s 338 -1.929303 13 C s 150 1.815861 6 C px 340 -1.530534 13 C py 231 1.403096 9 C px 233 1.407526 9 C pz 365 1.373059 14 O s Vector 58 Occ=0.000000D+00 E= 1.372819D-01 MO Center= 1.7D+00, -9.3D-01, 1.7D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 6.978334 16 H s 382 -6.204350 15 H s 124 -4.775398 5 C py 150 -4.485376 6 C px 123 2.145170 5 C px 402 -2.051627 17 H s 412 -2.040296 18 H s 340 -1.821899 13 C py 422 1.727478 19 H s 149 -1.677801 6 C s Vector 59 Occ=0.000000D+00 E= 1.464118D-01 MO Center= -2.4D-01, -5.1D-01, 6.2D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 5.610112 18 H s 382 -4.640677 15 H s 339 3.614758 13 C px 124 -3.198588 5 C py 392 3.106558 16 H s 341 -2.164708 13 C pz 150 -1.664085 6 C px 123 1.510802 5 C px 257 1.479147 10 N s 98 1.449117 4 C pz Vector 60 Occ=0.000000D+00 E= 1.596716D-01 MO Center= 6.8D-01, 2.1D-01, 4.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 4.000385 10 N s 150 3.287797 6 C px 392 -3.239632 16 H s 231 3.101446 9 C px 177 -2.600639 7 C px 402 2.100661 17 H s 232 -2.066749 9 C py 339 -1.915033 13 C px 41 1.857173 2 N s 98 -1.781663 4 C pz Vector 61 Occ=0.000000D+00 E= 1.704203D-01 MO Center= 5.8D-01, 2.3D-01, -1.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.708238 10 N s 231 5.637125 9 C px 150 4.245301 6 C px 149 -4.125709 6 C s 178 -3.254511 7 C py 392 -3.196079 16 H s 41 2.605624 2 N s 177 -2.435770 7 C px 338 -2.447499 13 C s 122 -2.235400 5 C s Vector 62 Occ=0.000000D+00 E= 1.735426D-01 MO Center= 7.9D-01, 2.1D-01, 1.2D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.324405 4 C py 41 2.508936 2 N s 232 2.184859 9 C py 341 1.520051 13 C pz 412 -1.475844 18 H s 260 1.392819 10 N pz 233 -1.283328 9 C pz 311 -1.281492 12 O s 340 -1.187214 13 C py 422 1.178405 19 H s Vector 63 Occ=0.000000D+00 E= 1.795736D-01 MO Center= 1.8D+00, 5.6D-01, 9.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.504418 4 C s 41 -3.666190 2 N s 150 3.430563 6 C px 177 3.196876 7 C px 232 -3.183301 9 C py 176 2.651285 7 C s 392 -2.575024 16 H s 203 -2.465573 8 O s 402 -2.458193 17 H s 230 2.100507 9 C s Vector 64 Occ=0.000000D+00 E= 1.845235D-01 MO Center= 2.1D+00, -2.8D-01, 4.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 22.654265 6 C s 95 -19.011029 4 C s 150 -10.544967 6 C px 231 -7.845563 9 C px 96 -7.797308 4 C px 97 -7.677586 4 C py 392 7.620672 16 H s 178 7.196882 7 C py 230 -6.924106 9 C s 41 -6.756175 2 N s Vector 65 Occ=0.000000D+00 E= 1.967477D-01 MO Center= 1.2D+00, -1.1D+00, -2.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.096926 6 C s 95 -2.539084 4 C s 97 -2.111817 4 C py 41 -2.088526 2 N s 177 -1.809434 7 C px 125 -1.789194 5 C pz 232 -1.744978 9 C py 178 1.563152 7 C py 122 1.381114 5 C s 257 1.355592 10 N s Vector 66 Occ=0.000000D+00 E= 2.051864D-01 MO Center= 1.1D+00, -1.6D-01, 3.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 5.314494 9 C py 257 -5.008931 10 N s 178 -2.659086 7 C py 179 -2.471787 7 C pz 149 -2.134394 6 C s 14 -2.060110 1 O s 231 -1.876453 9 C px 284 1.805212 11 O s 392 1.800836 16 H s 95 1.695318 4 C s Vector 67 Occ=0.000000D+00 E= 2.103669D-01 MO Center= 6.9D-01, 9.6D-01, 3.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.492572 6 C s 177 -5.864167 7 C px 150 4.207552 6 C px 392 -3.517173 16 H s 122 2.765923 5 C s 95 -2.737260 4 C s 338 2.704513 13 C s 124 -2.529820 5 C py 382 -2.224407 15 H s 412 -2.106432 18 H s Vector 68 Occ=0.000000D+00 E= 2.118211D-01 MO Center= 1.6D+00, -6.6D-01, 2.7D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 5.084935 13 C py 392 5.023483 16 H s 150 -4.788442 6 C px 149 -4.497482 6 C s 382 4.090422 15 H s 177 3.788004 7 C px 124 3.700445 5 C py 97 -2.843023 4 C py 122 -2.768073 5 C s 231 -2.450751 9 C px Vector 69 Occ=0.000000D+00 E= 2.187211D-01 MO Center= 9.0D-01, -1.3D-02, 5.5D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 19.132674 6 C s 95 -17.316497 4 C s 178 10.921433 7 C py 230 -8.397161 9 C s 176 -6.481030 7 C s 257 5.839208 10 N s 41 5.220619 2 N s 150 -4.476218 6 C px 392 4.432126 16 H s 232 -4.321343 9 C py Vector 70 Occ=0.000000D+00 E= 2.304987D-01 MO Center= -5.9D-01, 4.2D-01, -2.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.101556 4 C s 339 -6.566254 13 C px 149 -6.016740 6 C s 412 -4.491683 18 H s 178 -3.662673 7 C py 230 3.530691 9 C s 340 3.217828 13 C py 176 2.982659 7 C s 233 -2.683600 9 C pz 365 -2.362156 14 O s Vector 71 Occ=0.000000D+00 E= 2.333770D-01 MO Center= 1.5D-01, -3.9D-01, -5.6D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 4.920822 9 C pz 339 4.619939 13 C px 179 -4.292016 7 C pz 412 4.159111 18 H s 257 -3.605796 10 N s 178 -3.139696 7 C py 232 3.011800 9 C py 149 -2.831469 6 C s 231 -2.754993 9 C px 341 -2.516353 13 C pz Vector 72 Occ=0.000000D+00 E= 2.426887D-01 MO Center= -6.6D-02, 5.6D-01, -3.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.647329 6 C s 232 -6.287800 9 C py 257 5.631931 10 N s 412 -5.184494 18 H s 178 5.137882 7 C py 339 -5.071720 13 C px 284 -4.541238 11 O s 95 -4.150776 4 C s 233 3.463198 9 C pz 98 -3.176676 4 C pz Vector 73 Occ=0.000000D+00 E= 2.460681D-01 MO Center= 4.3D-01, -6.3D-01, 2.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 15.130392 6 C s 95 -12.028654 4 C s 178 7.972845 7 C py 123 -6.969701 5 C px 232 -6.873710 9 C py 97 -6.376970 4 C py 124 6.254854 5 C py 230 -6.282212 9 C s 392 -5.888322 16 H s 150 5.755050 6 C px Vector 74 Occ=0.000000D+00 E= 2.493095D-01 MO Center= 2.3D-01, 5.3D-02, -4.8D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 37.309616 6 C s 95 -28.354905 4 C s 177 -12.606365 7 C px 178 11.947886 7 C py 176 -11.042913 7 C s 231 -9.927503 9 C px 230 -9.325233 9 C s 122 8.513553 5 C s 151 7.568363 6 C py 257 -6.331938 10 N s Vector 75 Occ=0.000000D+00 E= 2.528547D-01 MO Center= 1.2D+00, -7.2D-01, 2.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.609710 4 C s 149 -10.226614 6 C s 124 8.392148 5 C py 41 -7.959686 2 N s 151 -7.090963 6 C py 340 6.236173 13 C py 382 5.395530 15 H s 176 4.314367 7 C s 230 4.280858 9 C s 97 -4.039228 4 C py Vector 76 Occ=0.000000D+00 E= 2.571712D-01 MO Center= -1.9D-01, -4.7D-01, 6.3D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.753741 6 C s 95 -9.116251 4 C s 257 -6.484720 10 N s 41 5.986337 2 N s 311 5.036668 12 O s 341 4.979323 13 C pz 177 -4.837355 7 C px 14 -4.431197 1 O s 178 3.971937 7 C py 98 -3.771955 4 C pz Vector 77 Occ=0.000000D+00 E= 2.621382D-01 MO Center= 3.2D-01, -2.7D-01, -5.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 16.860744 6 C s 95 -12.653622 4 C s 177 -12.139580 7 C px 340 -9.818945 13 C py 123 -6.299076 5 C px 150 5.872316 6 C px 176 -5.034301 7 C s 392 -4.880780 16 H s 41 -4.682192 2 N s 232 4.700067 9 C py Vector 78 Occ=0.000000D+00 E= 2.677781D-01 MO Center= 3.5D-01, -6.0D-01, 5.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 27.575515 6 C s 95 -21.930870 4 C s 233 -12.998874 9 C pz 178 11.794635 7 C py 230 -9.334809 9 C s 98 -8.422054 4 C pz 341 8.219731 13 C pz 232 -7.889574 9 C py 179 7.825019 7 C pz 176 -7.592793 7 C s Vector 79 Occ=0.000000D+00 E= 2.706277D-01 MO Center= 1.6D+00, -1.2D+00, -2.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 23.310351 6 C s 95 -19.897920 4 C s 178 10.187956 7 C py 230 -7.159390 9 C s 150 -7.035611 6 C px 125 -6.978654 5 C pz 122 6.835414 5 C s 176 -6.542606 7 C s 382 -6.561303 15 H s 231 -6.257975 9 C px Vector 80 Occ=0.000000D+00 E= 2.844448D-01 MO Center= 8.1D-03, 3.3D-01, 2.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 177 6.112846 7 C px 311 -5.057727 12 O s 149 -4.924945 6 C s 260 4.416806 10 N pz 341 4.277998 13 C pz 257 4.203379 10 N s 95 3.996133 4 C s 412 -3.702254 18 H s 150 -3.679060 6 C px 96 -3.387208 4 C px Vector 81 Occ=0.000000D+00 E= 2.875644D-01 MO Center= 8.2D-01, 4.3D-01, 4.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 9.002454 6 C px 178 -6.887729 7 C py 392 -6.458157 16 H s 149 -6.272837 6 C s 41 6.099790 2 N s 231 5.993450 9 C px 95 5.699063 4 C s 96 5.045992 4 C px 260 4.548822 10 N pz 311 -4.541963 12 O s Vector 82 Occ=0.000000D+00 E= 2.967591D-01 MO Center= -7.9D-01, -4.4D-01, -5.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 13.273205 6 C s 95 -11.671261 4 C s 340 -10.621860 13 C py 42 9.750688 2 N px 68 8.367195 3 O s 257 8.365957 10 N s 14 -7.421426 1 O s 284 -7.256813 11 O s 341 -6.641068 13 C pz 96 -6.354910 4 C px Vector 83 Occ=0.000000D+00 E= 3.059138D-01 MO Center= -1.9D-01, -6.4D-02, -1.1D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 75.113746 6 C s 95 -58.659735 4 C s 178 27.155980 7 C py 176 -21.841825 7 C s 230 -21.664307 9 C s 177 -21.054816 7 C px 231 -21.051548 9 C px 122 17.970348 5 C s 151 12.960714 6 C py 232 -12.372582 9 C py Vector 84 Occ=0.000000D+00 E= 3.121340D-01 MO Center= 3.6D-01, 3.0D-01, 1.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 15.409275 10 N s 231 9.848426 9 C px 232 -9.303255 9 C py 150 6.692243 6 C px 284 -5.139377 11 O s 177 -4.655797 7 C px 258 -3.951172 10 N px 42 -3.829771 2 N px 123 -3.726458 5 C px 68 -3.465146 3 O s Vector 85 Occ=0.000000D+00 E= 3.180409D-01 MO Center= 6.8D-01, -1.4D-01, 1.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 17.678729 6 C s 95 -10.934942 4 C s 41 -7.082163 2 N s 96 -6.138233 4 C px 231 -5.443822 9 C px 233 -4.636125 9 C pz 151 4.517711 6 C py 340 -4.537151 13 C py 122 4.161149 5 C s 338 3.703272 13 C s Vector 86 Occ=0.000000D+00 E= 3.325431D-01 MO Center= 1.6D-01, -1.1D+00, -2.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 19.948129 2 N s 97 15.363641 4 C py 14 -6.795655 1 O s 124 -6.274508 5 C py 96 5.924370 4 C px 340 -5.612920 13 C py 43 -4.580489 2 N py 149 -3.650844 6 C s 98 3.238201 4 C pz 177 2.970876 7 C px Vector 87 Occ=0.000000D+00 E= 3.359520D-01 MO Center= -5.0D-01, -2.1D-01, 1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.319149 10 N s 149 -4.385380 6 C s 122 -3.800727 5 C s 412 3.483448 18 H s 231 3.465349 9 C px 338 -2.986053 13 C s 339 2.657557 13 C px 230 -2.010248 9 C s 124 1.690383 5 C py 382 1.685103 15 H s Vector 88 Occ=0.000000D+00 E= 3.423114D-01 MO Center= 2.3D-01, -5.6D-01, -3.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 31.462377 6 C s 95 -25.497407 4 C s 97 -12.027735 4 C py 232 -10.847548 9 C py 178 10.621739 7 C py 257 10.602912 10 N s 41 -8.892045 2 N s 177 -8.935050 7 C px 230 -8.798634 9 C s 96 -7.819844 4 C px Vector 89 Occ=0.000000D+00 E= 3.488243D-01 MO Center= 5.0D-01, -1.5D-02, 3.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -8.078758 6 C s 95 7.502786 4 C s 150 6.877002 6 C px 124 -5.175967 5 C py 178 -5.020466 7 C py 42 -4.610562 2 N px 231 4.450338 9 C px 14 4.350997 1 O s 230 4.304275 9 C s 96 4.236812 4 C px Vector 90 Occ=0.000000D+00 E= 3.508716D-01 MO Center= -2.0D-01, 3.7D-01, -2.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 14.050751 10 N s 149 9.395886 6 C s 95 -9.324428 4 C s 232 -6.616338 9 C py 230 -4.519257 9 C s 340 -3.914906 13 C py 178 3.622725 7 C py 41 -3.326371 2 N s 176 -2.772888 7 C s 284 -2.315849 11 O s Vector 91 Occ=0.000000D+00 E= 3.595213D-01 MO Center= -4.0D-01, 6.3D-01, -3.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 16.752405 6 C s 95 -14.116547 4 C s 340 -9.262117 13 C py 176 -6.249847 7 C s 41 6.218585 2 N s 231 -5.339302 9 C px 230 -5.125610 9 C s 177 -4.792131 7 C px 178 4.668078 7 C py 232 4.674111 9 C py Vector 92 Occ=0.000000D+00 E= 3.677891D-01 MO Center= -1.0D-02, 2.6D-01, 9.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 25.103799 6 C s 95 -17.482344 4 C s 231 -10.028463 9 C px 41 -9.286868 2 N s 257 -7.965969 10 N s 96 -7.740546 4 C px 150 -7.186538 6 C px 177 -7.018497 7 C px 97 -6.489176 4 C py 176 -5.930855 7 C s Vector 93 Occ=0.000000D+00 E= 3.701771D-01 MO Center= -3.0D-01, -4.6D-01, -3.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 13.162991 6 C s 95 -10.692217 4 C s 41 -9.345519 2 N s 98 -7.261278 4 C pz 97 -7.221505 4 C py 96 -6.643314 4 C px 178 6.303796 7 C py 150 -6.080315 6 C px 232 -6.022164 9 C py 68 5.190210 3 O s Vector 94 Occ=0.000000D+00 E= 3.772641D-01 MO Center= 3.2D-01, 8.3D-01, -3.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 177 -9.605159 7 C px 149 8.873466 6 C s 95 -7.920667 4 C s 340 -7.280002 13 C py 231 5.360866 9 C px 258 -3.898839 10 N px 341 3.418947 13 C pz 150 3.046394 6 C px 123 -2.951836 5 C px 124 -2.929839 5 C py Vector 95 Occ=0.000000D+00 E= 3.796282D-01 MO Center= -1.2D-01, 7.2D-01, 3.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 21.625357 6 C s 95 -13.417968 4 C s 257 -10.140528 10 N s 177 -9.985661 7 C px 178 8.368986 7 C py 122 6.905951 5 C s 231 -5.475316 9 C px 311 4.773758 12 O s 176 -4.110737 7 C s 123 -3.592337 5 C px Vector 96 Occ=0.000000D+00 E= 3.821607D-01 MO Center= 5.8D-01, 4.2D-01, 1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.961175 4 C s 149 -13.562186 6 C s 230 6.047447 9 C s 150 5.960132 6 C px 41 -5.928867 2 N s 177 5.766390 7 C px 340 5.732235 13 C py 178 -5.186980 7 C py 176 4.578237 7 C s 257 -4.560346 10 N s Vector 97 Occ=0.000000D+00 E= 3.921610D-01 MO Center= -1.6D-04, -5.9D-01, 7.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.107620 2 N s 95 -4.036915 4 C s 149 3.855860 6 C s 341 3.683988 13 C pz 177 -3.016328 7 C px 98 -2.959994 4 C pz 260 2.910824 10 N pz 340 2.916971 13 C py 258 2.789195 10 N px 179 -2.703499 7 C pz Vector 98 Occ=0.000000D+00 E= 3.998526D-01 MO Center= 4.4D-01, -3.0D-01, 1.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 7.109070 5 C py 150 6.358054 6 C px 257 -6.055151 10 N s 382 5.392915 15 H s 392 -4.668843 16 H s 123 -4.394119 5 C px 340 3.693487 13 C py 177 -3.374507 7 C px 339 -3.136727 13 C px 381 2.831477 15 H s Vector 99 Occ=0.000000D+00 E= 4.027411D-01 MO Center= 4.7D-01, 1.5D-01, 1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 36.642634 6 C s 95 -31.303396 4 C s 177 -13.137484 7 C px 176 -10.725538 7 C s 230 -10.548072 9 C s 151 9.671391 6 C py 178 9.078213 7 C py 231 -8.895618 9 C px 122 8.268227 5 C s 150 -7.812704 6 C px Vector 100 Occ=0.000000D+00 E= 4.062454D-01 MO Center= 1.1D+00, 1.0D-01, 4.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.488662 4 C s 149 -9.531771 6 C s 233 6.159920 9 C pz 150 5.500060 6 C px 177 5.467460 7 C px 340 4.880318 13 C py 230 4.616708 9 C s 176 3.752034 7 C s 392 -3.658578 16 H s 257 -3.279296 10 N s Vector 101 Occ=0.000000D+00 E= 4.153028D-01 MO Center= 2.3D-01, 1.1D-01, 1.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -13.590481 6 C s 95 13.142683 4 C s 257 -10.092609 10 N s 150 -9.804950 6 C px 232 8.142274 9 C py 177 7.876947 7 C px 178 -7.020006 7 C py 392 7.027075 16 H s 230 6.543392 9 C s 123 5.094240 5 C px Vector 102 Occ=0.000000D+00 E= 4.174576D-01 MO Center= -2.8D-01, -6.6D-01, 1.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.264522 4 C s 149 -8.604564 6 C s 41 -6.771697 2 N s 340 6.416436 13 C py 151 -5.827966 6 C py 97 -4.991021 4 C py 230 4.601677 9 C s 176 4.506161 7 C s 150 4.410253 6 C px 260 4.313502 10 N pz Vector 103 Occ=0.000000D+00 E= 4.256273D-01 MO Center= 1.9D-01, 6.3D-01, 2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 37.065634 6 C s 95 -31.746541 4 C s 178 16.395333 7 C py 230 -11.764781 9 C s 232 -11.645516 9 C py 231 -11.061716 9 C px 41 10.540424 2 N s 176 -10.462994 7 C s 177 -10.095982 7 C px 150 -7.919688 6 C px Vector 104 Occ=0.000000D+00 E= 4.285584D-01 MO Center= -4.6D-01, -1.7D-02, -2.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 18.005467 6 C s 95 -14.319586 4 C s 42 8.849987 2 N px 233 -8.335355 9 C pz 96 -7.275077 4 C px 260 7.196175 10 N pz 231 -7.146374 9 C px 43 -6.119614 2 N py 14 -6.068065 1 O s 68 6.053394 3 O s Vector 105 Occ=0.000000D+00 E= 4.348510D-01 MO Center= 4.0D-02, 1.3D-01, 4.8D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 29.108680 6 C s 95 -22.909713 4 C s 178 15.949906 7 C py 232 -11.885516 9 C py 230 -11.487696 9 C s 176 -9.679923 7 C s 123 -9.051479 5 C px 231 -8.865582 9 C px 122 6.359826 5 C s 233 -6.057194 9 C pz Vector 106 Occ=0.000000D+00 E= 4.408888D-01 MO Center= 6.0D-02, -3.1D-01, -3.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 25.092499 6 C s 95 -19.156205 4 C s 177 -13.354272 7 C px 178 8.727729 7 C py 150 7.425858 6 C px 176 -6.837171 7 C s 123 -5.932569 5 C px 230 -5.741694 9 C s 392 -5.636630 16 H s 122 4.755184 5 C s Vector 107 Occ=0.000000D+00 E= 4.440349D-01 MO Center= 3.0D-01, -3.1D-01, -2.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.670925 6 C s 177 -7.557496 7 C px 98 -6.849320 4 C pz 233 -6.827744 9 C pz 95 -6.270570 4 C s 150 5.735773 6 C px 203 5.071667 8 O s 44 5.015773 2 N pz 341 4.964413 13 C pz 340 -4.897618 13 C py Vector 108 Occ=0.000000D+00 E= 4.513261D-01 MO Center= -2.3D-01, 2.7D-01, 3.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 18.986094 6 C s 95 -14.927909 4 C s 178 11.141979 7 C py 232 -10.159676 9 C py 230 -6.476379 9 C s 231 -5.642864 9 C px 176 -5.352910 7 C s 122 5.286514 5 C s 258 4.884227 10 N px 233 -4.820100 9 C pz Vector 109 Occ=0.000000D+00 E= 4.581768D-01 MO Center= 8.5D-02, -6.6D-02, -4.0D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 203 8.101590 8 O s 340 7.553010 13 C py 124 6.536370 5 C py 151 -5.486532 6 C py 123 -4.898785 5 C px 149 -4.526920 6 C s 260 4.241942 10 N pz 95 4.182244 4 C s 97 -3.858172 4 C py 382 3.506269 15 H s Vector 110 Occ=0.000000D+00 E= 4.597786D-01 MO Center= -1.5D-01, 3.2D-01, 2.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 25.674210 6 C s 95 -16.639567 4 C s 178 10.905669 7 C py 233 -9.241697 9 C pz 122 8.465818 5 C s 177 -8.435765 7 C px 232 -8.308441 9 C py 124 -7.622889 5 C py 338 6.996660 13 C s 179 5.448090 7 C pz Vector 111 Occ=0.000000D+00 E= 4.679653D-01 MO Center= -3.9D-02, -1.1D-01, 3.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 22.194958 6 C s 95 -17.576088 4 C s 257 -11.053836 10 N s 231 -9.772173 9 C px 177 -7.561586 7 C px 42 6.920577 2 N px 178 6.622259 7 C py 96 -6.203588 4 C px 151 5.183791 6 C py 311 5.207571 12 O s Vector 112 Occ=0.000000D+00 E= 4.709107D-01 MO Center= -5.0D-01, 1.5D-01, -7.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 15.567971 6 C s 95 -11.761794 4 C s 177 -9.295339 7 C px 339 -8.559639 13 C px 340 -6.831383 13 C py 123 -5.191448 5 C px 176 -4.814045 7 C s 98 4.745212 4 C pz 230 -4.749267 9 C s 341 -4.582403 13 C pz Vector 113 Occ=0.000000D+00 E= 4.750757D-01 MO Center= -4.9D-01, 4.6D-01, 4.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 259 -7.771200 10 N py 232 7.527621 9 C py 257 6.958783 10 N s 149 -6.258268 6 C s 412 5.395970 18 H s 338 -4.291817 13 C s 96 4.177013 4 C px 124 3.626164 5 C py 41 3.505302 2 N s 177 3.407197 7 C px Vector 114 Occ=0.000000D+00 E= 4.845439D-01 MO Center= 5.7D-01, 9.4D-01, 7.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 17.655530 6 C s 95 -13.653323 4 C s 203 9.139299 8 O s 231 -7.603628 9 C px 340 -7.501925 13 C py 258 6.887069 10 N px 177 -6.392774 7 C px 151 6.339808 6 C py 176 -6.343974 7 C s 284 6.313113 11 O s Vector 115 Occ=0.000000D+00 E= 4.896896D-01 MO Center= -3.4D-01, -2.8D-04, -1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 32.562994 6 C s 95 -23.405903 4 C s 231 -18.330550 9 C px 178 14.492504 7 C py 176 -9.634475 7 C s 122 8.292504 5 C s 338 8.233949 13 C s 43 -8.094503 2 N py 232 -7.874179 9 C py 230 -7.701513 9 C s Vector 116 Occ=0.000000D+00 E= 4.940715D-01 MO Center= -2.8D-02, 1.2D+00, -6.9D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 36.093409 6 C s 95 -28.822652 4 C s 178 14.423470 7 C py 231 -14.240304 9 C px 176 -11.487888 7 C s 230 -11.257832 9 C s 150 -8.412862 6 C px 122 8.349584 5 C s 258 8.026189 10 N px 339 6.728769 13 C px Vector 117 Occ=0.000000D+00 E= 4.996757D-01 MO Center= -8.5D-02, -5.9D-01, -1.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 8.932780 9 C pz 257 -8.767760 10 N s 311 7.141620 12 O s 96 5.949934 4 C px 150 5.374861 6 C px 260 -5.371460 10 N pz 179 -4.960136 7 C pz 341 -4.923223 13 C pz 42 -4.765293 2 N px 232 4.710598 9 C py Vector 118 Occ=0.000000D+00 E= 5.087902D-01 MO Center= -3.5D-01, 7.5D-03, -2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.853782 2 N py 14 7.389067 1 O s 340 5.289855 13 C py 150 5.055929 6 C px 97 -5.000674 4 C py 232 -4.394888 9 C py 177 -4.324960 7 C px 421 -4.294127 19 H s 231 4.146706 9 C px 41 -4.098601 2 N s Vector 119 Occ=0.000000D+00 E= 5.115035D-01 MO Center= 1.3D-01, 8.0D-02, -3.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 41.848996 6 C s 95 -36.432624 4 C s 177 -15.864796 7 C px 178 13.915852 7 C py 230 -13.049591 9 C s 232 -12.975923 9 C py 257 10.949259 10 N s 176 -10.516298 7 C s 151 8.779632 6 C py 233 -8.821503 9 C pz Vector 120 Occ=0.000000D+00 E= 5.162144D-01 MO Center= -1.4D-01, -2.9D-01, -9.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 19.972369 6 C s 95 -14.106855 4 C s 97 -11.035763 4 C py 232 -10.297923 9 C py 96 -9.521775 4 C px 178 7.983818 7 C py 41 -7.864819 2 N s 42 7.447273 2 N px 43 5.900094 2 N py 68 5.763346 3 O s Vector 121 Occ=0.000000D+00 E= 5.406082D-01 MO Center= 6.5D-02, -4.9D-01, -7.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 9.833346 2 N s 257 -9.728350 10 N s 68 -7.059145 3 O s 340 6.677521 13 C py 284 6.061817 11 O s 258 5.836853 10 N px 365 -5.167161 14 O s 231 -4.546235 9 C px 42 -4.241501 2 N px 149 3.365588 6 C s Vector 122 Occ=0.000000D+00 E= 5.419666D-01 MO Center= -7.4D-01, 1.1D-01, -8.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 17.629690 6 C s 257 16.664021 10 N s 95 -15.252093 4 C s 341 -8.856456 13 C pz 284 -8.156273 11 O s 178 7.886083 7 C py 41 6.987497 2 N s 232 -6.248697 9 C py 230 -6.127124 9 C s 177 -5.802810 7 C px Vector 123 Occ=0.000000D+00 E= 5.466158D-01 MO Center= -8.3D-01, -4.1D-01, -2.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 28.554699 6 C s 95 -19.962256 4 C s 257 -16.946827 10 N s 41 -13.952419 2 N s 231 -10.083074 9 C px 177 -9.228226 7 C px 96 -8.355093 4 C px 284 7.326564 11 O s 178 7.195699 7 C py 68 6.944072 3 O s Vector 124 Occ=0.000000D+00 E= 5.549801D-01 MO Center= -9.9D-01, 7.6D-01, -1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.515027 6 C s 231 -6.202079 9 C px 341 -5.453672 13 C pz 95 -5.003359 4 C s 97 -4.623239 4 C py 150 -4.458668 6 C px 257 -3.764858 10 N s 96 -3.463882 4 C px 232 3.346709 9 C py 339 -3.278591 13 C px Vector 125 Occ=0.000000D+00 E= 5.723139D-01 MO Center= -6.3D-01, 1.6D-01, -1.2D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 20.475227 6 C s 365 -15.950723 14 O s 95 -13.698053 4 C s 231 -13.307283 9 C px 257 -11.053019 10 N s 41 8.740820 2 N s 178 8.033656 7 C py 122 6.984223 5 C s 421 7.005928 19 H s 341 -6.927651 13 C pz Vector 126 Occ=0.000000D+00 E= 5.766798D-01 MO Center= -2.4D-01, -7.5D-01, -2.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 23.770263 2 N s 257 -19.184994 10 N s 14 -13.454481 1 O s 97 9.819738 4 C py 311 8.856729 12 O s 43 -7.283727 2 N py 284 6.791179 11 O s 232 5.152789 9 C py 68 -4.807505 3 O s 231 -4.796094 9 C px Vector 127 Occ=0.000000D+00 E= 5.956715D-01 MO Center= 2.2D-01, -2.7D-01, 8.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 18.241323 2 N s 149 18.310209 6 C s 95 -13.228093 4 C s 68 -10.399004 3 O s 178 7.204831 7 C py 176 -6.640221 7 C s 230 -5.863056 9 C s 122 5.627403 5 C s 177 -5.496737 7 C px 231 -5.167562 9 C px Vector 128 Occ=0.000000D+00 E= 6.201871D-01 MO Center= 8.2D-01, -2.4D-01, -7.9D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 9.299580 10 N s 311 -7.596366 12 O s 68 5.428167 3 O s 42 4.753633 2 N px 14 -4.280467 1 O s 260 4.043514 10 N pz 91 3.806480 4 C s 258 2.974224 10 N px 401 -2.503995 17 H s 122 -2.415898 5 C s Vector 129 Occ=0.000000D+00 E= 6.247648D-01 MO Center= 4.3D-01, 8.0D-01, 6.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 23.767686 6 C s 95 -17.530726 4 C s 311 16.782175 12 O s 284 -13.120008 11 O s 260 -11.883041 10 N pz 177 -10.211377 7 C px 178 9.303001 7 C py 258 -9.011690 10 N px 340 -6.830817 13 C py 41 6.727361 2 N s Vector 130 Occ=0.000000D+00 E= 6.410979D-01 MO Center= 1.0D+00, 9.7D-02, 3.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 9.202903 11 O s 257 -7.942116 10 N s 149 5.828692 6 C s 260 5.286960 10 N pz 365 4.813087 14 O s 311 -4.643873 12 O s 42 -4.081324 2 N px 341 3.932623 13 C pz 97 -3.881653 4 C py 177 -3.687029 7 C px Vector 131 Occ=0.000000D+00 E= 6.487253D-01 MO Center= 1.7D-01, -1.2D+00, -1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 15.316791 3 O s 42 11.468285 2 N px 14 -10.719515 1 O s 43 -7.762130 2 N py 149 -6.176204 6 C s 41 -6.115058 2 N s 150 5.414588 6 C px 95 5.104425 4 C s 122 -4.946725 5 C s 124 4.450554 5 C py Vector 132 Occ=0.000000D+00 E= 6.605197D-01 MO Center= 9.1D-01, 6.7D-02, 3.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 14.606853 6 C s 95 -11.726244 4 C s 150 -9.435687 6 C px 231 -6.939499 9 C px 284 6.827129 11 O s 42 6.349220 2 N px 68 6.152328 3 O s 96 -6.095400 4 C px 257 -5.686618 10 N s 392 5.196648 16 H s Vector 133 Occ=0.000000D+00 E= 6.715121D-01 MO Center= 4.1D-01, 8.5D-01, 3.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 23.464460 6 C s 95 -19.242411 4 C s 284 -13.796437 11 O s 178 12.656917 7 C py 311 10.971228 12 O s 231 -9.103835 9 C px 260 -8.779013 10 N pz 232 -7.496232 9 C py 150 -6.871609 6 C px 177 -5.728053 7 C px Vector 134 Occ=0.000000D+00 E= 6.743596D-01 MO Center= 9.6D-01, -1.8D-01, 1.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 29.219682 6 C s 95 -22.325870 4 C s 177 -10.157970 7 C px 178 9.613317 7 C py 340 -7.342954 13 C py 176 -7.253261 7 C s 230 -7.065215 9 C s 122 6.017532 5 C s 231 -5.806249 9 C px 14 -5.717988 1 O s Vector 135 Occ=0.000000D+00 E= 6.867783D-01 MO Center= 1.8D-01, -2.0D+00, -3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 18.604177 1 O s 68 -15.869729 3 O s 42 -13.100464 2 N px 43 9.836593 2 N py 149 6.643735 6 C s 123 -5.509117 5 C px 340 5.099441 13 C py 97 -4.801094 4 C py 95 -4.501613 4 C s 257 -3.976259 10 N s Vector 136 Occ=0.000000D+00 E= 6.962333D-01 MO Center= 5.0D-02, -1.0D-01, -2.9D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 10.727174 2 N s 149 -9.229615 6 C s 95 7.403943 4 C s 97 6.726230 4 C py 421 -6.082246 19 H s 96 5.863468 4 C px 68 -4.841242 3 O s 91 3.888347 4 C s 42 -3.457379 2 N px 118 -3.149109 5 C s Vector 137 Occ=0.000000D+00 E= 7.027212D-01 MO Center= 1.0D+00, -2.1D-01, 1.7D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 5.040398 2 N s 227 -4.196260 9 C px 147 3.843387 6 C py 119 3.443151 5 C px 173 -3.295927 7 C px 401 3.223662 17 H s 14 -3.185927 1 O s 334 -2.774766 13 C s 178 2.709671 7 C py 97 2.562981 4 C py Vector 138 Occ=0.000000D+00 E= 7.081015D-01 MO Center= 9.6D-01, -4.5D-01, 1.3D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 15.944353 6 C s 95 -11.255470 4 C s 41 -7.914313 2 N s 232 -7.374716 9 C py 178 6.863967 7 C py 97 -5.810625 4 C py 98 -4.864058 4 C pz 177 -4.794639 7 C px 14 4.725252 1 O s 231 -3.627632 9 C px Vector 139 Occ=0.000000D+00 E= 7.226487D-01 MO Center= 6.1D-01, -7.0D-01, 6.6D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 9.728499 2 N s 95 -7.348295 4 C s 14 -6.985948 1 O s 149 6.023557 6 C s 340 -4.205977 13 C py 177 -4.158814 7 C px 97 4.082274 4 C py 284 -3.939838 11 O s 124 -3.750249 5 C py 43 -3.608403 2 N py Vector 140 Occ=0.000000D+00 E= 7.380677D-01 MO Center= 2.7D-04, 3.9D-01, -1.9D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 14.046548 6 C s 95 -12.748650 4 C s 177 -8.994632 7 C px 340 -8.141921 13 C py 311 5.242383 12 O s 230 -4.881366 9 C s 176 -4.430281 7 C s 260 -4.304206 10 N pz 284 -3.925098 11 O s 258 -3.728895 10 N px Vector 141 Occ=0.000000D+00 E= 7.513496D-01 MO Center= 5.5D-01, 3.4D-01, 5.9D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.109386 10 N s 311 -6.218945 12 O s 14 4.367503 1 O s 97 -4.198678 4 C py 340 3.751704 13 C py 43 3.635602 2 N py 68 -3.293702 3 O s 147 3.252718 6 C py 232 -3.267419 9 C py 337 -3.109594 13 C pz Vector 142 Occ=0.000000D+00 E= 7.536839D-01 MO Center= 7.2D-01, -3.2D-01, -1.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 9.984657 6 C s 95 -8.559875 4 C s 14 -5.949845 1 O s 43 -4.990016 2 N py 340 -4.996953 13 C py 42 4.907371 2 N px 124 -4.271789 5 C py 91 -4.103198 4 C s 68 3.833450 3 O s 232 -3.424177 9 C py Vector 143 Occ=0.000000D+00 E= 7.707676D-01 MO Center= -1.4D-01, 3.7D-01, 2.5D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 18.960898 6 C s 95 -16.911729 4 C s 177 -7.075114 7 C px 178 6.546483 7 C py 340 -5.598158 13 C py 230 -5.474933 9 C s 68 5.214124 3 O s 176 -5.089364 7 C s 339 4.852904 13 C px 284 -4.784925 11 O s Vector 144 Occ=0.000000D+00 E= 7.728988D-01 MO Center= 4.4D-01, -1.4D-01, -4.5D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 6.776471 6 C px 257 6.713514 10 N s 284 -6.169022 11 O s 231 5.118822 9 C px 365 -4.225958 14 O s 226 4.096225 9 C s 41 4.028796 2 N s 96 4.028393 4 C px 391 -3.477636 16 H s 258 -3.430144 10 N px Vector 145 Occ=0.000000D+00 E= 7.843860D-01 MO Center= -4.1D-01, 1.5D-01, -9.3D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 5.998296 9 C pz 341 -5.676479 13 C pz 227 5.597585 9 C px 260 -5.154334 10 N pz 172 -4.941436 7 C s 411 4.921307 18 H s 311 4.774448 12 O s 338 -3.855505 13 C s 339 3.841507 13 C px 259 -3.473187 10 N py Vector 146 Occ=0.000000D+00 E= 7.973296D-01 MO Center= 1.1D-01, -4.6D-01, -8.5D-05, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.492268 6 C s 95 -9.409189 4 C s 41 6.078340 2 N s 257 5.892148 10 N s 178 5.403132 7 C py 232 -4.696252 9 C py 340 -4.371750 13 C py 177 -3.971821 7 C px 284 -3.897644 11 O s 230 -3.612222 9 C s Vector 147 Occ=0.000000D+00 E= 8.014616D-01 MO Center= 4.1D-01, -1.1D-01, 5.3D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.199953 2 N s 257 7.133414 10 N s 97 5.484322 4 C py 227 4.379504 9 C px 124 -3.620628 5 C py 233 -3.324305 9 C pz 91 3.079272 4 C s 381 -2.995359 15 H s 120 -2.632109 5 C py 311 -2.609293 12 O s Vector 148 Occ=0.000000D+00 E= 8.130678D-01 MO Center= 5.5D-01, -7.8D-01, -1.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 -6.129424 9 C py 149 5.966324 6 C s 257 4.958797 10 N s 284 -4.485145 11 O s 177 -4.164680 7 C px 68 -3.855742 3 O s 95 -3.753017 4 C s 42 -3.613468 2 N px 178 3.393596 7 C py 150 3.295500 6 C px Vector 149 Occ=0.000000D+00 E= 8.215586D-01 MO Center= 6.4D-01, -7.9D-01, 1.0D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 5.948807 5 C py 381 5.091381 15 H s 120 4.664690 5 C py 123 -4.479816 5 C px 41 -3.972570 2 N s 334 3.720485 13 C s 226 -3.700538 9 C s 339 -3.452111 13 C px 411 -3.438140 18 H s 178 3.354558 7 C py Vector 150 Occ=0.000000D+00 E= 8.244722D-01 MO Center= 4.5D-01, 4.5D-01, 5.4D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.429165 6 C s 95 -5.758790 4 C s 232 -5.352439 9 C py 257 5.328517 10 N s 260 -4.200682 10 N pz 228 -3.719250 9 C py 178 3.641814 7 C py 97 -3.317086 4 C py 41 -2.976584 2 N s 284 -2.863973 11 O s Vector 151 Occ=0.000000D+00 E= 8.404780D-01 MO Center= 4.8D-01, -3.7D-01, -9.2D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -10.793420 6 C s 95 10.522996 4 C s 150 9.530527 6 C px 145 -5.927206 6 C s 146 5.519027 6 C px 172 5.104046 7 C s 120 4.997548 5 C py 151 -4.856043 6 C py 335 4.857845 13 C px 392 -4.876820 16 H s Vector 152 Occ=0.000000D+00 E= 8.476046D-01 MO Center= 1.3D+00, 1.6D-01, 2.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 6.898608 6 C px 231 5.867139 9 C px 177 -4.310328 7 C px 334 3.708247 13 C s 92 3.265983 4 C px 392 -3.249806 16 H s 42 -3.175106 2 N px 391 -3.170440 16 H s 96 3.057955 4 C px 258 -2.854273 10 N px Vector 153 Occ=0.000000D+00 E= 8.670961D-01 MO Center= 1.1D+00, 2.1D-01, 1.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 17.224056 6 C s 95 -15.016876 4 C s 150 -7.882549 6 C px 231 -6.248892 9 C px 230 -5.781675 9 C s 118 -5.549950 5 C s 176 -5.075573 7 C s 178 4.955480 7 C py 97 -4.653671 4 C py 96 -4.363136 4 C px Vector 154 Occ=0.000000D+00 E= 8.846407D-01 MO Center= 7.4D-01, 7.7D-01, 4.7D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.620089 10 N s 258 4.115486 10 N px 226 -3.956617 9 C s 365 -3.942886 14 O s 229 -3.277738 9 C pz 311 -3.043410 12 O s 228 -2.926509 9 C py 259 -2.454501 10 N py 253 2.388548 10 N s 421 2.347515 19 H s Vector 155 Occ=0.000000D+00 E= 8.968775D-01 MO Center= 1.8D+00, -6.1D-01, 2.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.885775 6 C s 147 -6.270987 6 C py 149 -6.236231 6 C s 119 -5.837659 5 C px 118 -5.634431 5 C s 95 4.892986 4 C s 227 4.317480 9 C px 173 3.803145 7 C px 96 3.777299 4 C px 124 -3.728038 5 C py Vector 156 Occ=0.000000D+00 E= 9.079409D-01 MO Center= 1.0D+00, -5.8D-01, 1.9D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.890919 6 C s 227 -5.482803 9 C px 150 5.357299 6 C px 173 -4.905428 7 C px 177 -4.342074 7 C px 124 -3.514807 5 C py 392 -3.363834 16 H s 118 3.145498 5 C s 149 3.132178 6 C s 91 -2.916476 4 C s Vector 157 Occ=0.000000D+00 E= 9.227692D-01 MO Center= 1.3D+00, 7.1D-01, 4.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -10.166598 6 C s 95 9.663632 4 C s 226 6.031237 9 C s 257 -5.278204 10 N s 177 4.492482 7 C px 230 3.655161 9 C s 176 3.231432 7 C s 178 -2.944569 7 C py 97 2.653606 4 C py 147 -2.361267 6 C py Vector 158 Occ=0.000000D+00 E= 9.347547D-01 MO Center= 5.9D-01, -5.1D-01, -1.4D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 8.721024 4 C s 41 -6.608101 2 N s 93 -5.792217 4 C py 334 5.443103 13 C s 145 -4.606781 6 C s 149 4.460815 6 C s 37 -4.242329 2 N s 150 -4.148511 6 C px 118 -4.084817 5 C s 172 3.732890 7 C s Vector 159 Occ=0.000000D+00 E= 9.417274D-01 MO Center= 1.1D-01, -3.8D-01, -3.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 14.152779 6 C s 95 -10.658240 4 C s 118 -10.095223 5 C s 92 8.660985 4 C px 41 8.124681 2 N s 336 -6.880417 13 C py 172 6.395877 7 C s 257 -6.387447 10 N s 227 -6.084024 9 C px 178 5.315451 7 C py Vector 160 Occ=0.000000D+00 E= 9.623194D-01 MO Center= 5.6D-01, -1.0D+00, -2.0D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 10.413759 2 N s 91 -10.270096 4 C s 93 7.381913 4 C py 95 -5.984587 4 C s 119 -5.468091 5 C px 149 4.906125 6 C s 147 -4.272987 6 C py 92 -3.754847 4 C px 334 -3.720886 13 C s 173 3.454588 7 C px Vector 161 Occ=0.000000D+00 E= 9.675989D-01 MO Center= 1.1D+00, 2.5D-01, 4.8D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 6.893695 2 N s 172 -6.632019 7 C s 145 5.648001 6 C s 203 4.836850 8 O s 173 -4.034847 7 C px 177 -3.433623 7 C px 91 -3.311676 4 C s 226 3.000536 9 C s 118 -2.926975 5 C s 227 -2.936925 9 C px Vector 162 Occ=0.000000D+00 E= 9.826256D-01 MO Center= 7.5D-01, -2.0D-02, 2.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 8.429205 9 C s 118 -7.295335 5 C s 173 6.838644 7 C px 334 -6.730703 13 C s 203 -6.631527 8 O s 93 6.222060 4 C py 147 -3.694466 6 C py 335 -3.641379 13 C px 228 -3.366307 9 C py 174 2.964396 7 C py Vector 163 Occ=0.000000D+00 E= 9.869337D-01 MO Center= 4.0D-01, 6.6D-02, -2.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 9.848913 6 C s 95 -7.968232 4 C s 226 -7.034386 9 C s 93 -4.849009 4 C py 178 4.570984 7 C py 257 4.260113 10 N s 231 -4.206629 9 C px 232 -3.812667 9 C py 258 3.785381 10 N px 97 -3.317884 4 C py Vector 164 Occ=0.000000D+00 E= 1.001308D+00 MO Center= 3.6D-01, 9.2D-01, 1.6D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 6.405847 6 C s 149 6.125698 6 C s 174 6.149936 7 C py 334 -6.036198 13 C s 232 -5.771129 9 C py 95 -5.467184 4 C s 228 -5.073136 9 C py 173 -4.646937 7 C px 229 -4.360200 9 C pz 340 3.848310 13 C py Vector 165 Occ=0.000000D+00 E= 1.016334D+00 MO Center= -4.0D-01, -5.3D-01, -2.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -6.499693 5 C s 92 6.234708 4 C px 226 -5.314537 9 C s 145 4.806070 6 C s 173 -4.699126 7 C px 228 -3.850193 9 C py 150 3.740092 6 C px 229 -3.676750 9 C pz 336 -3.574636 13 C py 119 3.185500 5 C px Vector 166 Occ=0.000000D+00 E= 1.028285D+00 MO Center= 3.7D-01, 8.0D-01, 1.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 20.970376 6 C s 95 -14.548922 4 C s 177 -10.532457 7 C px 257 -9.157559 10 N s 203 7.220344 8 O s 174 -6.015256 7 C py 122 5.461095 5 C s 340 -5.270985 13 C py 176 -4.939236 7 C s 151 4.140855 6 C py Vector 167 Occ=0.000000D+00 E= 1.029383D+00 MO Center= -4.2D-01, -1.3D+00, -3.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 7.422659 4 C px 118 -6.661443 5 C s 226 -5.278104 9 C s 119 5.182445 5 C px 336 -4.935898 13 C py 173 -4.797841 7 C px 149 3.773482 6 C s 227 -3.769008 9 C px 334 3.763640 13 C s 93 -3.686649 4 C py Vector 168 Occ=0.000000D+00 E= 1.037026D+00 MO Center= -1.5D-01, 2.3D-01, 2.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 18.329615 6 C s 95 -13.660931 4 C s 91 -7.908831 4 C s 178 6.040100 7 C py 177 -5.666587 7 C px 231 -5.537845 9 C px 172 4.706451 7 C s 257 -4.589215 10 N s 176 -4.250946 7 C s 122 4.204045 5 C s Vector 169 Occ=0.000000D+00 E= 1.055339D+00 MO Center= -3.5D-01, -1.5D-01, -2.9D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.021401 4 C s 203 -5.575929 8 O s 149 -5.283052 6 C s 172 4.566059 7 C s 174 4.488318 7 C py 93 -3.651133 4 C py 68 -2.930425 3 O s 257 -2.937343 10 N s 176 2.788251 7 C s 39 -2.757624 2 N py Vector 170 Occ=0.000000D+00 E= 1.067275D+00 MO Center= 1.9D-01, 3.5D-01, 2.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.512985 6 C s 95 -8.981259 4 C s 172 -6.716408 7 C s 41 5.151173 2 N s 177 -4.323486 7 C px 257 -4.182681 10 N s 226 4.003915 9 C s 230 -3.451260 9 C s 176 -3.317124 7 C s 284 3.195446 11 O s Vector 171 Occ=0.000000D+00 E= 1.096261D+00 MO Center= 9.2D-01, 2.8D-01, 3.8D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.931857 6 C s 226 7.021374 9 C s 257 -5.807367 10 N s 172 -5.737801 7 C s 95 -5.122426 4 C s 118 4.883024 5 C s 174 -4.833172 7 C py 173 4.666120 7 C px 232 -4.430977 9 C py 340 4.201187 13 C py Vector 172 Occ=0.000000D+00 E= 1.098588D+00 MO Center= 5.6D-02, 2.4D-01, 1.8D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -6.281375 9 C s 118 6.077734 5 C s 257 -4.825481 10 N s 145 -4.156544 6 C s 178 3.605670 7 C py 95 -3.539774 4 C s 149 3.469889 6 C s 311 3.430212 12 O s 41 3.190008 2 N s 365 2.853766 14 O s Vector 173 Occ=0.000000D+00 E= 1.110459D+00 MO Center= -9.5D-02, -4.5D-01, -1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 9.741510 6 C s 91 9.451244 4 C s 95 -9.360331 4 C s 145 9.330157 6 C s 118 -9.245816 5 C s 41 8.078190 2 N s 334 -7.000611 13 C s 120 -4.997438 5 C py 257 5.004699 10 N s 173 -3.861084 7 C px Vector 174 Occ=0.000000D+00 E= 1.123862D+00 MO Center= 6.3D-01, 3.7D-01, 3.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -8.724692 5 C s 149 8.696660 6 C s 91 8.447474 4 C s 145 8.189299 6 C s 95 -7.749439 4 C s 334 -5.881817 13 C s 146 -5.022531 6 C px 120 -4.356550 5 C py 172 -4.088002 7 C s 340 -3.645478 13 C py Vector 175 Occ=0.000000D+00 E= 1.141575D+00 MO Center= 8.0D-01, 1.9D-02, 3.7D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 14.047307 6 C s 172 -11.789049 7 C s 149 -11.650007 6 C s 226 11.579005 9 C s 95 9.921728 4 C s 118 -9.919080 5 C s 91 9.370938 4 C s 334 -8.700241 13 C s 174 7.970389 7 C py 146 -7.550252 6 C px Vector 176 Occ=0.000000D+00 E= 1.152977D+00 MO Center= 4.8D-01, 1.9D-01, 2.5D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.080910 6 C s 95 -6.144252 4 C s 91 -6.034433 4 C s 226 -5.822673 9 C s 172 4.259839 7 C s 178 3.601537 7 C py 173 -3.538279 7 C px 118 3.508295 5 C s 119 -3.317767 5 C px 227 -3.318363 9 C px Vector 177 Occ=0.000000D+00 E= 1.167879D+00 MO Center= 1.4D-01, 1.7D-01, -3.5D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 9.431501 9 C px 149 -8.224252 6 C s 334 7.601833 13 C s 172 -7.397329 7 C s 95 7.091650 4 C s 173 5.919864 7 C px 336 5.356398 13 C py 118 5.105927 5 C s 229 4.624707 9 C pz 145 -4.226233 6 C s Vector 178 Occ=0.000000D+00 E= 1.191791D+00 MO Center= 1.5D-01, 4.9D-01, 3.5D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 15.078960 7 C s 226 -14.533833 9 C s 91 -7.589960 4 C s 118 7.188884 5 C s 145 -7.160005 6 C s 227 -5.649224 9 C px 173 -5.544147 7 C px 334 5.484689 13 C s 146 5.037213 6 C px 257 -4.831967 10 N s Vector 179 Occ=0.000000D+00 E= 1.198381D+00 MO Center= -2.8D-01, 2.5D-01, 2.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.190757 6 C s 95 -7.535918 4 C s 172 6.967314 7 C s 253 5.966214 10 N s 334 -5.277165 13 C s 226 -5.173748 9 C s 92 -4.586266 4 C px 173 -4.329551 7 C px 227 -4.186237 9 C px 118 3.659619 5 C s Vector 180 Occ=0.000000D+00 E= 1.205978D+00 MO Center= 5.9D-01, 1.0D-01, 2.0D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 7.375732 5 C s 145 -6.317380 6 C s 149 -6.228086 6 C s 95 4.712824 4 C s 178 -4.671805 7 C py 91 -4.159227 4 C s 120 3.169435 5 C py 146 2.958038 6 C px 231 2.223668 9 C px 230 2.156669 9 C s Vector 181 Occ=0.000000D+00 E= 1.218734D+00 MO Center= -2.9D-01, -1.3D-01, 1.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 10.145908 5 C s 91 -7.952770 4 C s 145 -5.886039 6 C s 41 -4.695364 2 N s 253 -4.441767 10 N s 149 -4.158998 6 C s 92 -3.786825 4 C px 226 3.784380 9 C s 95 3.467362 4 C s 68 3.448332 3 O s Vector 182 Occ=0.000000D+00 E= 1.226348D+00 MO Center= -1.0D-01, -6.2D-01, 3.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 17.707331 6 C s 95 -13.929559 4 C s 177 -6.296532 7 C px 176 -5.432784 7 C s 178 5.427228 7 C py 37 5.343408 2 N s 230 -5.134238 9 C s 41 4.821312 2 N s 118 -4.781575 5 C s 122 4.438142 5 C s Vector 183 Occ=0.000000D+00 E= 1.230497D+00 MO Center= 2.7D-01, 6.4D-01, 4.5D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.100452 6 C s 95 -9.075938 4 C s 178 5.742082 7 C py 172 5.617339 7 C s 334 -5.164521 13 C s 232 -4.836195 9 C py 226 -4.686146 9 C s 257 4.316214 10 N s 230 -3.922730 9 C s 145 3.659740 6 C s Vector 184 Occ=0.000000D+00 E= 1.246116D+00 MO Center= -5.9D-01, -7.8D-01, -3.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 9.183409 6 C s 95 -6.412085 4 C s 231 -3.829725 9 C px 118 -3.776686 5 C s 178 3.734293 7 C py 334 3.345754 13 C s 37 3.185735 2 N s 92 2.748143 4 C px 232 -2.623954 9 C py 365 -2.503075 14 O s Vector 185 Occ=0.000000D+00 E= 1.250132D+00 MO Center= -6.6D-02, -3.9D-01, -1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 12.552011 6 C s 95 -8.793683 4 C s 178 5.535631 7 C py 232 -4.848846 9 C py 231 -4.667371 9 C px 233 -3.541211 9 C pz 365 -3.112977 14 O s 96 -2.939514 4 C px 122 2.781647 5 C s 338 2.758438 13 C s Vector 186 Occ=0.000000D+00 E= 1.252582D+00 MO Center= 2.3D-01, -4.7D-01, 3.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 13.262029 5 C s 145 -10.923429 6 C s 91 -5.504104 4 C s 146 4.958076 6 C px 120 4.111740 5 C py 149 4.023124 6 C s 172 3.922040 7 C s 92 -3.473307 4 C px 95 -3.383423 4 C s 174 -3.377264 7 C py Vector 187 Occ=0.000000D+00 E= 1.255864D+00 MO Center= -5.0D-01, -5.8D-01, -4.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.176464 13 C s 93 -4.569150 4 C py 91 -4.442090 4 C s 172 -3.397889 7 C s 14 -3.139764 1 O s 37 3.149293 2 N s 39 -2.745243 2 N py 68 -2.272562 3 O s 145 2.256431 6 C s 336 -2.224296 13 C py Vector 188 Occ=0.000000D+00 E= 1.265437D+00 MO Center= 4.9D-01, 7.7D-01, 6.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -11.287800 6 C s 145 10.427171 6 C s 172 -9.443270 7 C s 95 8.992264 4 C s 178 -6.683322 7 C py 118 -5.611818 5 C s 91 5.348809 4 C s 232 4.661652 9 C py 230 4.496202 9 C s 257 -4.000775 10 N s Vector 189 Occ=0.000000D+00 E= 1.268501D+00 MO Center= 1.5D-01, -1.8D-01, 8.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.099805 6 C s 91 -4.815712 4 C s 118 -4.396434 5 C s 203 -4.138637 8 O s 68 4.092111 3 O s 119 -4.090706 5 C px 120 -3.926950 5 C py 146 -3.604122 6 C px 174 3.534845 7 C py 38 3.203894 2 N px Vector 190 Occ=0.000000D+00 E= 1.278217D+00 MO Center= -2.2D-01, -5.2D-01, -4.7D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.291840 6 C s 365 -4.893858 14 O s 41 4.804422 2 N s 14 -4.665230 1 O s 120 -4.341412 5 C py 92 -4.272519 4 C px 119 -3.862515 5 C px 146 -3.407580 6 C px 118 -3.337356 5 C s 97 3.112133 4 C py Vector 191 Occ=0.000000D+00 E= 1.289665D+00 MO Center= -6.3D-01, 5.2D-01, -1.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 7.567598 11 O s 91 4.416824 4 C s 365 3.995123 14 O s 257 -3.722295 10 N s 260 3.616919 10 N pz 334 -3.173936 13 C s 254 3.080169 10 N px 337 2.816319 13 C pz 118 -2.779463 5 C s 258 2.588638 10 N px Vector 192 Occ=0.000000D+00 E= 1.298103D+00 MO Center= -2.9D-01, 1.5D-01, 3.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 22.609426 6 C s 95 -18.256177 4 C s 178 8.088788 7 C py 230 -7.387014 9 C s 176 -7.159389 7 C s 311 -6.558729 12 O s 231 -5.927011 9 C px 145 -5.671256 6 C s 177 -4.995931 7 C px 257 4.678249 10 N s Vector 193 Occ=0.000000D+00 E= 1.304066D+00 MO Center= 7.5D-02, -3.4D-01, 1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.524095 6 C s 95 -9.850592 4 C s 68 5.935815 3 O s 226 -5.481980 9 C s 41 -4.481009 2 N s 42 4.132728 2 N px 177 -3.863029 7 C px 173 -3.825898 7 C px 97 -3.466607 4 C py 178 3.297624 7 C py Vector 194 Occ=0.000000D+00 E= 1.319196D+00 MO Center= -1.1D-01, -1.3D-01, -1.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.265544 6 C s 95 -7.595529 4 C s 334 6.501349 13 C s 93 -4.795269 4 C py 178 4.401345 7 C py 92 4.106233 4 C px 257 3.918994 10 N s 336 -3.359165 13 C py 177 -3.240221 7 C px 230 -3.133988 9 C s Vector 195 Occ=0.000000D+00 E= 1.329817D+00 MO Center= -3.9D-02, 3.1D-01, 2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.161161 6 C s 95 -7.906677 4 C s 257 -7.383553 10 N s 173 6.051263 7 C px 231 -5.715184 9 C px 311 5.436758 12 O s 226 5.160612 9 C s 178 5.103766 7 C py 227 5.083099 9 C px 14 -3.642148 1 O s Vector 196 Occ=0.000000D+00 E= 1.330876D+00 MO Center= 7.5D-02, -4.0D-02, -3.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 9.890017 6 C s 95 -6.803068 4 C s 178 5.272895 7 C py 334 4.439257 13 C s 172 -4.358175 7 C s 68 -4.296835 3 O s 14 3.916892 1 O s 284 -3.834467 11 O s 365 -3.819045 14 O s 311 3.765017 12 O s Vector 197 Occ=0.000000D+00 E= 1.336053D+00 MO Center= -5.9D-01, -1.5D-01, -2.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.782683 1 O s 284 7.207143 11 O s 95 5.846588 4 C s 149 -5.810561 6 C s 311 -5.788347 12 O s 226 -5.637367 9 C s 43 5.129987 2 N py 340 5.051826 13 C py 258 5.023170 10 N px 260 4.998729 10 N pz Vector 198 Occ=0.000000D+00 E= 1.341178D+00 MO Center= -3.7D-02, -2.3D-02, -3.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.376121 5 C s 334 -7.736811 13 C s 228 -4.754224 9 C py 147 4.515916 6 C py 233 3.492815 9 C pz 260 -3.404579 10 N pz 93 3.362119 4 C py 335 -3.113548 13 C px 92 -3.086357 4 C px 339 -3.067996 13 C px Vector 199 Occ=0.000000D+00 E= 1.350427D+00 MO Center= 2.3D-01, 2.6D-01, 3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 14.097291 7 C s 145 -11.862152 6 C s 118 7.739297 5 C s 226 -7.169097 9 C s 227 -6.234549 9 C px 149 5.886287 6 C s 146 5.714891 6 C px 41 4.941297 2 N s 120 4.605604 5 C py 95 -4.355906 4 C s Vector 200 Occ=0.000000D+00 E= 1.360511D+00 MO Center= 2.3D-02, 6.7D-01, 3.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 8.515857 5 C s 92 -5.104890 4 C px 14 -4.495759 1 O s 365 3.817213 14 O s 39 -3.253347 2 N py 68 3.262368 3 O s 145 -3.152948 6 C s 227 3.040545 9 C px 257 2.866550 10 N s 38 2.836213 2 N px Vector 201 Occ=0.000000D+00 E= 1.365901D+00 MO Center= -6.3D-01, -1.5D-01, -2.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 5.692488 13 C s 14 -5.001864 1 O s 91 -4.924996 4 C s 149 4.193181 6 C s 118 4.083904 5 C s 365 -4.094324 14 O s 253 3.926368 10 N s 43 -3.455747 2 N py 68 3.035823 3 O s 38 2.865256 2 N px Vector 202 Occ=0.000000D+00 E= 1.394341D+00 MO Center= 2.8D-02, -4.1D-01, -2.0D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.058077 6 C s 41 6.439370 2 N s 118 -5.778815 5 C s 172 -5.482526 7 C s 227 5.126208 9 C px 120 -4.885778 5 C py 93 4.841265 4 C py 37 4.566293 2 N s 311 3.971964 12 O s 336 3.988992 13 C py Vector 203 Occ=0.000000D+00 E= 1.397320D+00 MO Center= 4.1D-01, 1.7D-01, 1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 10.868519 5 C s 145 -10.601905 6 C s 172 6.121841 7 C s 334 -5.723490 13 C s 92 -5.324391 4 C px 14 -4.991038 1 O s 146 4.568882 6 C px 120 4.307123 5 C py 38 4.194359 2 N px 227 -3.942475 9 C px Vector 204 Occ=0.000000D+00 E= 1.412546D+00 MO Center= -3.6D-01, -1.3D-01, -1.9D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 9.229346 13 C s 227 7.584371 9 C px 172 -6.753935 7 C s 311 6.368212 12 O s 93 -5.937430 4 C py 37 -5.736158 2 N s 284 -5.681498 11 O s 118 5.432465 5 C s 260 -5.076879 10 N pz 42 -4.451708 2 N px Vector 205 Occ=0.000000D+00 E= 1.420813D+00 MO Center= 9.9D-01, 8.8D-02, 2.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 10.812498 7 C s 226 -5.807474 9 C s 91 -4.811908 4 C s 227 -4.662555 9 C px 68 3.922557 3 O s 119 -3.783260 5 C px 173 -3.482703 7 C px 118 3.364785 5 C s 92 -3.346092 4 C px 147 -3.154495 6 C py Vector 206 Occ=0.000000D+00 E= 1.431310D+00 MO Center= -2.3D-01, 3.1D-01, -3.7D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 7.067949 11 O s 95 6.340193 4 C s 257 -6.343855 10 N s 92 5.998454 4 C px 119 5.757992 5 C px 149 -5.588846 6 C s 147 5.416364 6 C py 173 -5.046240 7 C px 68 -4.897054 3 O s 340 4.634654 13 C py Vector 207 Occ=0.000000D+00 E= 1.441488D+00 MO Center= 3.0D-01, -4.6D-01, -9.3D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.649982 6 C s 68 6.350958 3 O s 226 5.571640 9 C s 95 -5.523466 4 C s 145 -5.289013 6 C s 173 5.159100 7 C px 42 4.612680 2 N px 231 -4.279424 9 C px 365 -4.107620 14 O s 256 -3.668160 10 N pz Vector 208 Occ=0.000000D+00 E= 1.460893D+00 MO Center= 2.8D-01, -4.1D-01, -1.0D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.670680 13 C s 149 7.165030 6 C s 172 6.042318 7 C s 95 -5.098200 4 C s 147 -4.947046 6 C py 118 -4.865866 5 C s 257 -4.484034 10 N s 174 -4.044007 7 C py 145 -3.560773 6 C s 228 3.233758 9 C py Vector 209 Occ=0.000000D+00 E= 1.471559D+00 MO Center= 8.4D-02, -6.2D-01, -1.6D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -10.280485 5 C s 91 10.112136 4 C s 92 9.292977 4 C px 149 -9.112355 6 C s 334 -9.055541 13 C s 119 8.531781 5 C px 95 7.056744 4 C s 228 -6.977481 9 C py 145 6.942744 6 C s 226 6.969625 9 C s Vector 210 Occ=0.000000D+00 E= 1.477619D+00 MO Center= 1.0D-01, -7.7D-01, -2.5D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 13.343296 13 C s 172 -8.070030 7 C s 147 7.480874 6 C py 119 7.381760 5 C px 93 -6.630188 4 C py 226 -5.683666 9 C s 92 4.997648 4 C px 41 -4.928072 2 N s 68 4.806826 3 O s 120 4.536391 5 C py Vector 211 Occ=0.000000D+00 E= 1.493474D+00 MO Center= 3.5D-01, -1.4D-01, 6.7D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 13.818361 4 C s 334 -11.472933 13 C s 149 7.652098 6 C s 95 -6.667297 4 C s 173 -6.224083 7 C px 147 5.745939 6 C py 145 5.673514 6 C s 119 5.576613 5 C px 284 -5.103021 11 O s 174 4.749520 7 C py Vector 212 Occ=0.000000D+00 E= 1.504573D+00 MO Center= 2.4D-01, -1.4D-01, -1.3D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 9.856579 9 C s 334 -8.034311 13 C s 145 6.207588 6 C s 172 -5.559922 7 C s 41 5.498708 2 N s 335 -4.678876 13 C px 118 -4.127990 5 C s 93 3.399258 4 C py 120 -2.895458 5 C py 228 -2.691322 9 C py Vector 213 Occ=0.000000D+00 E= 1.513124D+00 MO Center= 7.9D-02, 4.4D-01, -5.7D-04, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.455007 9 C s 173 8.048426 7 C px 227 7.175006 9 C px 172 -6.868419 7 C s 118 -6.318490 5 C s 149 -5.493001 6 C s 334 4.592260 13 C s 95 4.170929 4 C s 147 -3.532082 6 C py 92 3.035189 4 C px Vector 214 Occ=0.000000D+00 E= 1.515590D+00 MO Center= 4.0D-01, -1.0D-01, -2.5D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.577229 4 C s 149 6.537083 6 C s 227 5.532035 9 C px 95 -5.384106 4 C s 92 4.557310 4 C px 118 -4.477522 5 C s 284 -4.474574 11 O s 145 -4.439639 6 C s 334 4.016568 13 C s 119 3.656233 5 C px Vector 215 Occ=0.000000D+00 E= 1.531240D+00 MO Center= -1.1D-01, 1.8D-01, -3.8D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 6.428744 4 C py 334 -5.587591 13 C s 336 5.042259 13 C py 173 4.712708 7 C px 226 4.691798 9 C s 147 -4.531670 6 C py 227 4.388537 9 C px 284 -4.366731 11 O s 145 4.129178 6 C s 91 4.038227 4 C s Vector 216 Occ=0.000000D+00 E= 1.546909D+00 MO Center= -3.5D-02, -3.5D-01, -1.5D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.207552 6 C s 95 -7.564164 4 C s 119 -7.323482 5 C px 147 -7.088789 6 C py 172 5.970032 7 C s 145 -5.594296 6 C s 92 -5.316971 4 C px 174 -5.025163 7 C py 118 4.989762 5 C s 91 -4.742712 4 C s Vector 217 Occ=0.000000D+00 E= 1.552096D+00 MO Center= 9.6D-01, -7.6D-01, 1.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.061413 4 C s 145 7.853667 6 C s 172 -7.317231 7 C s 226 6.565397 9 C s 334 -5.959559 13 C s 124 -5.669241 5 C py 120 -5.383861 5 C py 118 -5.235830 5 C s 381 -4.787282 15 H s 93 4.134947 4 C py Vector 218 Occ=0.000000D+00 E= 1.572066D+00 MO Center= -2.8D-01, 4.1D-01, -1.4D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 16.864879 9 C s 172 -9.990960 7 C s 173 9.919912 7 C px 118 -7.570434 5 C s 227 6.627524 9 C px 147 -4.657998 6 C py 120 -3.645528 5 C py 336 -3.628588 13 C py 145 3.041479 6 C s 257 -2.869028 10 N s Vector 219 Occ=0.000000D+00 E= 1.587711D+00 MO Center= 3.0D-01, 1.0D-01, 1.1D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 14.398477 13 C s 226 -12.220954 9 C s 93 -6.288682 4 C py 337 4.512896 13 C pz 145 -4.224510 6 C s 228 3.913227 9 C py 335 3.775719 13 C px 68 3.516256 3 O s 119 3.055706 5 C px 232 2.840788 9 C py Vector 220 Occ=0.000000D+00 E= 1.591192D+00 MO Center= 1.5D+00, 3.0D-01, 4.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 7.914773 5 C s 91 -5.895129 4 C s 150 5.604786 6 C px 172 5.283861 7 C s 95 4.292691 4 C s 145 -4.221723 6 C s 146 4.010050 6 C px 203 3.954928 8 O s 68 -3.917297 3 O s 149 -3.718792 6 C s Vector 221 Occ=0.000000D+00 E= 1.613107D+00 MO Center= -2.6D-01, 4.8D-01, -2.9D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 14.260372 4 C s 118 -8.921289 5 C s 145 8.873701 6 C s 172 -8.172018 7 C s 334 -8.079063 13 C s 226 4.161726 9 C s 336 4.078950 13 C py 119 3.998394 5 C px 41 -3.515050 2 N s 93 3.154776 4 C py Vector 222 Occ=0.000000D+00 E= 1.637915D+00 MO Center= 4.6D-04, -1.5D-01, 1.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -8.266136 9 C s 149 8.122985 6 C s 172 7.390292 7 C s 334 5.283875 13 C s 95 -5.121151 4 C s 411 -4.082131 18 H s 118 4.046231 5 C s 173 -3.772116 7 C px 178 3.603217 7 C py 227 -3.486411 9 C px Vector 223 Occ=0.000000D+00 E= 1.648343D+00 MO Center= 1.3D+00, -7.0D-02, 2.2D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.287201 6 C s 177 -4.916604 7 C px 150 4.835444 6 C px 95 -3.825069 4 C s 391 -3.654284 16 H s 146 3.506111 6 C px 199 -3.253548 8 O s 334 3.242226 13 C s 118 2.935516 5 C s 172 2.915788 7 C s Vector 224 Occ=0.000000D+00 E= 1.678840D+00 MO Center= -4.7D-01, 1.0D+00, 2.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.157059 13 C s 228 3.334249 9 C py 145 -3.081569 6 C s 118 2.825685 5 C s 284 -2.719672 11 O s 229 2.234504 9 C pz 411 -2.209435 18 H s 361 -2.086253 14 O s 337 2.045388 13 C pz 93 -1.967240 4 C py Vector 225 Occ=0.000000D+00 E= 1.687243D+00 MO Center= -8.8D-03, -1.3D+00, -3.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 5.010134 9 C s 365 -3.029117 14 O s 91 2.933578 4 C s 173 2.720501 7 C px 149 2.578349 6 C s 150 1.927287 6 C px 227 1.887287 9 C px 97 1.754545 4 C py 172 -1.686890 7 C s 177 -1.527009 7 C px Vector 226 Occ=0.000000D+00 E= 1.709774D+00 MO Center= -1.9D-01, 1.6D-01, -2.5D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 9.489535 10 N s 91 7.696225 4 C s 284 -6.126267 11 O s 227 5.958402 9 C px 336 5.298204 13 C py 173 4.928889 7 C px 253 4.653758 10 N s 149 -4.608865 6 C s 172 -4.235059 7 C s 231 3.924731 9 C px Vector 227 Occ=0.000000D+00 E= 1.730070D+00 MO Center= 1.1D-01, -2.8D-01, 1.6D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 4.056231 10 N s 172 -3.847246 7 C s 145 3.806969 6 C s 232 -3.325285 9 C py 284 -3.258107 11 O s 149 3.166787 6 C s 335 -3.135951 13 C px 14 2.768899 1 O s 91 2.770158 4 C s 411 -2.595865 18 H s Vector 228 Occ=0.000000D+00 E= 1.739869D+00 MO Center= 6.2D-01, -3.7D-01, 5.6D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 -6.420924 7 C s 149 5.903165 6 C s 226 5.748453 9 C s 95 -4.636541 4 C s 124 -3.829507 5 C py 381 -3.361708 15 H s 91 3.166491 4 C s 150 -3.130460 6 C px 120 -2.924698 5 C py 253 -2.788868 10 N s Vector 229 Occ=0.000000D+00 E= 1.755931D+00 MO Center= -4.8D-01, 2.4D-01, -7.4D-03, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.396080 6 C s 118 -3.965436 5 C s 411 -3.393397 18 H s 172 2.880214 7 C s 95 -2.737546 4 C s 226 -2.672418 9 C s 228 -2.639107 9 C py 253 2.598451 10 N s 410 -2.573525 18 H s 335 -2.432026 13 C px Vector 230 Occ=0.000000D+00 E= 1.763008D+00 MO Center= 3.7D-02, 1.6D-02, 2.0D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.017970 6 C s 173 3.567316 7 C px 172 3.521644 7 C s 147 -3.275105 6 C py 95 -2.946483 4 C s 93 2.442042 4 C py 119 -2.225096 5 C px 120 -2.212807 5 C py 199 -2.196847 8 O s 390 2.162407 16 H s Vector 231 Occ=0.000000D+00 E= 1.794606D+00 MO Center= -5.8D-01, 3.3D-01, -5.8D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 9.103295 10 N s 91 7.065409 4 C s 334 -6.812609 13 C s 335 -5.711974 13 C px 228 -4.930998 9 C py 93 4.604501 4 C py 232 -3.763659 9 C py 284 -3.603831 11 O s 118 -3.273312 5 C s 311 -3.107095 12 O s Vector 232 Occ=0.000000D+00 E= 1.796743D+00 MO Center= -2.9D-01, -1.3D+00, -3.8D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 10.293620 4 C s 37 -7.887040 2 N s 41 -4.781086 2 N s 257 4.019246 10 N s 93 -3.797962 4 C py 336 3.748164 13 C py 92 -3.467603 4 C px 39 -3.028600 2 N py 284 -3.020138 11 O s 146 -2.886912 6 C px Vector 233 Occ=0.000000D+00 E= 1.807612D+00 MO Center= -4.8D-01, 8.6D-01, 4.2D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.637653 9 C s 257 9.203046 10 N s 41 7.149740 2 N s 253 -6.844742 10 N s 311 -6.210003 12 O s 95 -5.144537 4 C s 149 4.924071 6 C s 172 -4.274493 7 C s 118 -4.002613 5 C s 284 -3.689774 11 O s Vector 234 Occ=0.000000D+00 E= 1.823820D+00 MO Center= -8.3D-01, -1.6D+00, -4.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 16.826533 2 N s 14 -7.993360 1 O s 68 -6.164229 3 O s 97 5.440991 4 C py 226 -4.652324 9 C s 253 4.436272 10 N s 257 -4.392555 10 N s 95 -4.167432 4 C s 149 3.994696 6 C s 10 3.935466 1 O s Vector 235 Occ=0.000000D+00 E= 1.845006D+00 MO Center= 4.1D-02, -2.6D-01, -3.1D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 17.580100 4 C s 118 -15.634537 5 C s 334 -9.446421 13 C s 145 9.095173 6 C s 226 8.618543 9 C s 257 -6.450077 10 N s 172 -5.730374 7 C s 146 -5.315608 6 C px 284 5.158297 11 O s 149 4.660006 6 C s Vector 236 Occ=0.000000D+00 E= 1.848534D+00 MO Center= 5.2D-01, 2.4D-02, 8.8D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -8.680107 13 C s 118 8.466451 5 C s 226 8.280151 9 C s 93 7.062130 4 C py 173 6.907597 7 C px 145 -5.974668 6 C s 227 5.416606 9 C px 91 -5.349098 4 C s 119 -4.631672 5 C px 92 -4.415818 4 C px Vector 237 Occ=0.000000D+00 E= 1.859292D+00 MO Center= -2.9D-02, -4.8D-01, -1.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.976568 6 C s 172 -5.821085 7 C s 226 5.558669 9 C s 41 5.093780 2 N s 149 -4.514779 6 C s 95 4.191018 4 C s 390 -3.582072 16 H s 118 -3.550435 5 C s 14 -3.363360 1 O s 228 2.943209 9 C py Vector 238 Occ=0.000000D+00 E= 1.865605D+00 MO Center= 4.5D-01, 8.0D-01, 5.5D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 13.630714 7 C s 118 13.429239 5 C s 145 -13.405665 6 C s 227 -10.319236 9 C px 91 -9.064227 4 C s 257 -7.636644 10 N s 173 -7.379202 7 C px 226 -5.612656 9 C s 120 5.567152 5 C py 334 4.541087 13 C s Vector 239 Occ=0.000000D+00 E= 1.890401D+00 MO Center= -1.4D-01, 1.9D-01, -5.8D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 5.076056 11 O s 311 -3.894218 12 O s 41 -3.675391 2 N s 145 -3.080716 6 C s 260 2.727176 10 N pz 172 2.575856 7 C s 341 2.515318 13 C pz 365 2.476631 14 O s 390 2.251030 16 H s 92 1.927187 4 C px Vector 240 Occ=0.000000D+00 E= 1.929100D+00 MO Center= -4.2D-01, -8.9D-01, -1.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 9.432805 3 O s 14 -7.920360 1 O s 42 6.716106 2 N px 284 5.154929 11 O s 43 -4.270514 2 N py 311 -4.156084 12 O s 64 -3.504228 3 O s 10 3.311116 1 O s 258 3.116664 10 N px 260 2.948641 10 N pz Vector 241 Occ=0.000000D+00 E= 1.941871D+00 MO Center= -7.3D-02, 8.4D-01, 4.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 13.790860 6 C s 118 -11.403415 5 C s 149 -10.827502 6 C s 95 8.494102 4 C s 91 6.630902 4 C s 311 -6.028514 12 O s 68 -4.964376 3 O s 334 -4.965953 13 C s 284 4.835601 11 O s 172 -4.612253 7 C s Vector 242 Occ=0.000000D+00 E= 1.956557D+00 MO Center= 5.4D-01, 5.0D-01, 4.9D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 22.291179 6 C s 118 -19.343640 5 C s 172 -11.780748 7 C s 334 -9.973783 13 C s 226 8.374369 9 C s 174 7.788528 7 C py 311 7.755709 12 O s 120 -7.536249 5 C py 146 -7.136053 6 C px 41 7.022074 2 N s Vector 243 Occ=0.000000D+00 E= 1.960674D+00 MO Center= -1.2D-01, 1.3D-01, 1.3D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.443734 1 O s 68 -5.564416 3 O s 42 -4.711324 2 N px 43 3.179252 2 N py 172 -2.963198 7 C s 91 2.707665 4 C s 226 2.557021 9 C s 340 2.466423 13 C py 64 2.203425 3 O s 257 -2.092413 10 N s Vector 244 Occ=0.000000D+00 E= 1.977782D+00 MO Center= -4.5D-01, 1.5D-01, 5.9D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 5.316362 4 C py 226 4.498599 9 C s 118 -4.430761 5 C s 37 3.870079 2 N s 145 3.847269 6 C s 254 -3.621732 10 N px 14 3.583999 1 O s 38 3.522670 2 N px 311 -2.862498 12 O s 334 -2.702277 13 C s Vector 245 Occ=0.000000D+00 E= 1.989290D+00 MO Center= 3.4D-01, -2.2D-01, -2.9D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 9.409351 13 C s 118 -8.418705 5 C s 226 -7.328205 9 C s 172 4.780985 7 C s 93 -4.280873 4 C py 92 3.766032 4 C px 380 3.203209 15 H s 37 -3.154295 2 N s 38 -2.844731 2 N px 336 -2.310105 13 C py Vector 246 Occ=0.000000D+00 E= 2.021936D+00 MO Center= -3.3D-01, -7.2D-01, -3.9D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 5.554533 13 C py 334 5.392477 13 C s 228 5.150849 9 C py 145 -4.165191 6 C s 229 3.716797 9 C pz 174 -3.622325 7 C py 365 2.531259 14 O s 38 -2.445620 2 N px 92 -2.387462 4 C px 118 2.371257 5 C s Vector 247 Occ=0.000000D+00 E= 2.033509D+00 MO Center= -9.5D-02, 4.9D-01, 2.3D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.771279 13 C s 118 5.757943 5 C s 227 5.307703 9 C px 93 -4.549627 4 C py 37 -4.413106 2 N s 172 -4.203479 7 C s 145 -4.116201 6 C s 256 -3.937302 10 N pz 229 3.522290 9 C pz 280 -3.214206 11 O s Vector 248 Occ=0.000000D+00 E= 2.045271D+00 MO Center= -6.0D-01, 8.4D-01, -1.5D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.444024 13 C s 91 -6.713082 4 C s 226 -4.373676 9 C s 41 3.865207 2 N s 228 3.790234 9 C py 256 2.995983 10 N pz 118 2.856559 5 C s 253 -2.578801 10 N s 172 2.264072 7 C s 199 2.262178 8 O s Vector 249 Occ=0.000000D+00 E= 2.061490D+00 MO Center= 3.4D-01, -1.8D-03, -2.7D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 11.477043 7 C s 145 -9.632613 6 C s 226 -7.958918 9 C s 174 -4.739152 7 C py 91 4.371911 4 C s 93 3.268492 4 C py 41 3.216368 2 N s 228 3.217818 9 C py 149 2.925307 6 C s 146 2.789918 6 C px Vector 250 Occ=0.000000D+00 E= 2.101093D+00 MO Center= -4.6D-01, -7.0D-01, -3.7D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 8.973520 13 C py 92 -7.919704 4 C px 93 7.551566 4 C py 226 -7.391018 9 C s 172 7.073098 7 C s 118 6.491004 5 C s 145 -5.707209 6 C s 38 5.105685 2 N px 174 -4.087741 7 C py 119 -3.738575 5 C px Vector 251 Occ=0.000000D+00 E= 2.112927D+00 MO Center= -4.8D-01, 7.1D-01, 2.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 7.165738 10 N s 145 5.758604 6 C s 226 -5.335990 9 C s 118 -5.287457 5 C s 172 -5.150734 7 C s 257 -5.007679 10 N s 149 3.839899 6 C s 37 3.790135 2 N s 92 3.525561 4 C px 227 3.509410 9 C px Vector 252 Occ=0.000000D+00 E= 2.131056D+00 MO Center= 1.2D-01, -1.2D-01, -1.6D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 5.342228 2 N s 91 -5.000101 4 C s 149 -4.144994 6 C s 95 3.776926 4 C s 147 -2.557843 6 C py 119 -2.323910 5 C px 93 2.297803 4 C py 135 -2.062689 5 C d 2 173 2.063853 7 C px 120 -1.928512 5 C py Vector 253 Occ=0.000000D+00 E= 2.150554D+00 MO Center= 5.5D-01, 5.7D-01, 3.8D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 -5.267550 10 N s 226 4.918469 9 C s 118 -3.683935 5 C s 149 -3.360601 6 C s 92 2.454866 4 C px 95 2.421022 4 C s 172 -2.426362 7 C s 145 2.042239 6 C s 232 1.777797 9 C py 260 1.677467 10 N pz Vector 254 Occ=0.000000D+00 E= 2.160807D+00 MO Center= -2.2D-01, 6.0D-01, 1.8D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.760691 7 C s 227 -5.904743 9 C px 37 -5.363620 2 N s 336 -4.680358 13 C py 253 3.786861 10 N s 173 -3.723121 7 C px 118 3.691198 5 C s 226 -3.684416 9 C s 39 -3.311982 2 N py 149 3.005934 6 C s Vector 255 Occ=0.000000D+00 E= 2.169013D+00 MO Center= 1.2D-02, -4.7D-01, -3.5D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.797985 7 C s 227 -5.425522 9 C px 336 -3.891077 13 C py 173 -3.666788 7 C px 390 -2.853641 16 H s 120 2.577620 5 C py 146 2.544117 6 C px 149 -2.475101 6 C s 162 2.355766 6 C d 2 145 -2.267908 6 C s Vector 256 Occ=0.000000D+00 E= 2.197236D+00 MO Center= 4.8D-02, -1.1D+00, -1.6D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.803718 2 N s 118 -6.817691 5 C s 92 6.670098 4 C px 336 -4.902729 13 C py 226 3.482961 9 C s 227 -3.453328 9 C px 119 3.126309 5 C px 39 2.929797 2 N py 41 -2.271887 2 N s 131 -2.269453 5 C d -2 Vector 257 Occ=0.000000D+00 E= 2.237793D+00 MO Center= -4.9D-01, -5.4D-01, -4.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 8.671934 4 C s 336 4.754690 13 C py 37 -4.650208 2 N s 149 4.176315 6 C s 95 -2.953947 4 C s 380 -2.948519 15 H s 390 2.627803 16 H s 131 -2.361249 5 C d -2 64 2.216072 3 O s 231 -2.068955 9 C px Vector 258 Occ=0.000000D+00 E= 2.268891D+00 MO Center= 1.2D-01, -1.8D-01, -8.4D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 6.832158 6 C s 172 -6.716007 7 C s 149 -5.278708 6 C s 91 4.747327 4 C s 118 -4.360748 5 C s 95 3.814740 4 C s 174 3.497234 7 C py 199 2.825002 8 O s 228 -2.776118 9 C py 400 -2.731007 17 H s Vector 259 Occ=0.000000D+00 E= 2.302699D+00 MO Center= -5.4D-01, -8.6D-01, -3.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.988451 7 C s 334 5.472737 13 C s 226 -5.096832 9 C s 149 4.000431 6 C s 227 -3.889027 9 C px 145 -3.505080 6 C s 228 3.066374 9 C py 95 -2.942123 4 C s 336 -2.953285 13 C py 173 -2.759647 7 C px Vector 260 Occ=0.000000D+00 E= 2.329969D+00 MO Center= -5.1D-01, 1.0D+00, -1.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 173 2.821304 7 C px 226 2.713591 9 C s 227 2.593807 9 C px 253 -2.432703 10 N s 147 -2.110499 6 C py 174 -2.090506 7 C py 228 2.045839 9 C py 311 -1.801101 12 O s 119 -1.653055 5 C px 229 1.511092 9 C pz Vector 261 Occ=0.000000D+00 E= 2.357531D+00 MO Center= -4.1D-01, 1.4D-02, -5.7D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.203829 6 C s 95 -3.854534 4 C s 226 -3.264526 9 C s 37 -2.595570 2 N s 91 2.581288 4 C s 172 2.520611 7 C s 145 -2.131742 6 C s 173 -2.016638 7 C px 178 1.882002 7 C py 177 -1.649681 7 C px Vector 262 Occ=0.000000D+00 E= 2.402331D+00 MO Center= -3.0D-01, 6.6D-01, -1.7D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.722943 13 C s 91 -5.643228 4 C s 118 5.179900 5 C s 226 -4.555545 9 C s 199 4.225408 8 O s 361 -3.580379 14 O s 228 2.982465 9 C py 93 -2.948813 4 C py 257 2.720345 10 N s 380 2.692947 15 H s Vector 263 Occ=0.000000D+00 E= 2.436547D+00 MO Center= -2.5D-01, -3.9D-01, -9.2D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 400 -3.555627 17 H s 199 3.312272 8 O s 226 -3.003902 9 C s 227 2.738709 9 C px 337 2.118903 13 C pz 336 1.838049 13 C py 200 1.826002 8 O px 253 1.628482 10 N s 406 1.333129 17 H px 203 -1.264799 8 O s Vector 264 Occ=0.000000D+00 E= 2.461177D+00 MO Center= 4.1D-01, 5.2D-01, 1.7D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.530236 13 C s 400 -5.128525 17 H s 199 4.744412 8 O s 226 -4.084822 9 C s 361 -3.021765 14 O s 118 2.772088 5 C s 200 2.765491 8 O px 91 -2.473310 4 C s 228 2.440059 9 C py 229 2.025038 9 C pz Vector 265 Occ=0.000000D+00 E= 2.510798D+00 MO Center= 8.6D-02, 3.3D-01, -5.5D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 6.673867 8 O s 361 6.642392 14 O s 172 -5.864150 7 C s 149 -4.212250 6 C s 337 4.023458 13 C pz 420 -3.700588 19 H s 226 -3.290733 9 C s 201 -2.958162 8 O py 227 2.928400 9 C px 178 -2.671131 7 C py Vector 266 Occ=0.000000D+00 E= 2.531849D+00 MO Center= 1.2D+00, 1.3D+00, 6.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 6.800512 8 O s 172 -4.142637 7 C s 203 3.982827 8 O s 149 -3.834174 6 C s 174 -3.496795 7 C py 334 3.414667 13 C s 118 3.207142 5 C s 95 3.107497 4 C s 178 -3.090006 7 C py 201 -3.067209 8 O py Vector 267 Occ=0.000000D+00 E= 2.566397D+00 MO Center= -3.5D-01, 5.1D-01, -9.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.852253 6 C s 95 -6.448498 4 C s 226 -6.385256 9 C s 336 6.251228 13 C py 172 6.188343 7 C s 420 -5.830074 19 H s 178 3.996180 7 C py 92 -3.932728 4 C px 231 -3.810876 9 C px 93 3.602463 4 C py Vector 268 Occ=0.000000D+00 E= 2.583242D+00 MO Center= 3.1D-01, 6.0D-01, -5.7D-03, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.905367 7 C s 91 -7.437676 4 C s 226 -6.572396 9 C s 334 6.011949 13 C s 390 -3.477415 16 H s 199 -3.294341 8 O s 380 3.060246 15 H s 162 2.880521 6 C d 2 365 2.772028 14 O s 400 2.752432 17 H s Vector 269 Occ=0.000000D+00 E= 2.610674D+00 MO Center= 1.6D+00, 1.0D+00, 6.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.368477 7 C s 149 4.594164 6 C s 95 -3.864058 4 C s 390 -3.460769 16 H s 189 3.134733 7 C d 2 162 2.925421 6 C d 2 226 -2.843723 9 C s 361 2.698117 14 O s 380 2.490496 15 H s 92 -2.409361 4 C px Vector 270 Occ=0.000000D+00 E= 2.679586D+00 MO Center= -3.5D-01, 2.0D-02, -2.6D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.462532 5 C s 334 6.354130 13 C s 91 -5.567764 4 C s 149 -3.912049 6 C s 145 -3.767166 6 C s 226 -3.760586 9 C s 253 3.411334 10 N s 172 3.209149 7 C s 95 3.120482 4 C s 10 -3.070913 1 O s Vector 271 Occ=0.000000D+00 E= 2.692506D+00 MO Center= -7.7D-01, 3.9D-01, 2.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 5.059405 10 N s 307 -3.297199 12 O s 37 3.199908 2 N s 64 -3.194134 3 O s 280 -3.078569 11 O s 149 2.924838 6 C s 257 -2.870454 10 N s 227 -2.285048 9 C px 65 -2.244564 3 O px 173 -2.025361 7 C px Vector 272 Occ=0.000000D+00 E= 2.706246D+00 MO Center= -5.5D-01, -1.7D+00, -2.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 7.433123 2 N s 10 -5.463169 1 O s 253 -3.973825 10 N s 12 -3.231295 1 O py 39 -3.111792 2 N py 307 3.044017 12 O s 149 2.787881 6 C s 64 -2.754897 3 O s 91 -2.374277 4 C s 95 -2.377813 4 C s Vector 273 Occ=0.000000D+00 E= 2.731326D+00 MO Center= -9.1D-01, 2.3D+00, 8.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 6.221102 11 O s 256 6.125002 10 N pz 307 -5.824378 12 O s 254 4.735157 10 N px 284 4.036996 11 O s 311 -4.038039 12 O s 227 -3.817369 9 C px 281 3.317532 11 O px 260 3.198390 10 N pz 310 2.988987 12 O pz Vector 274 Occ=0.000000D+00 E= 2.749796D+00 MO Center= -1.2D+00, -2.0D+00, -5.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.369771 6 C s 64 7.287090 3 O s 38 6.888636 2 N px 95 -5.986782 4 C s 10 -4.637071 1 O s 65 4.551643 3 O px 92 -3.835271 4 C px 39 -3.618802 2 N py 118 3.458418 5 C s 334 -3.440426 13 C s Vector 275 Occ=0.000000D+00 E= 2.777813D+00 MO Center= -6.9D-02, -4.4D-02, -6.0D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.290156 6 C s 95 -8.270459 4 C s 177 -3.721692 7 C px 178 3.408396 7 C py 230 -3.059180 9 C s 176 -2.975005 7 C s 226 -2.508499 9 C s 334 -2.505148 13 C s 173 -2.227158 7 C px 280 2.143659 11 O s Vector 276 Occ=0.000000D+00 E= 2.829397D+00 MO Center= -5.4D-01, -1.9D+00, -4.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.130098 2 N s 226 -5.029622 9 C s 91 -3.982310 4 C s 334 3.948871 13 C s 68 -3.407871 3 O s 257 2.524612 10 N s 39 2.327566 2 N py 10 2.279569 1 O s 172 2.007319 7 C s 97 1.850453 4 C py Vector 277 Occ=0.000000D+00 E= 2.850936D+00 MO Center= -6.2D-01, 1.6D+00, 6.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 9.652518 10 N s 284 -4.521050 11 O s 226 -3.365471 9 C s 41 -3.120149 2 N s 336 3.075329 13 C py 91 2.498652 4 C s 307 2.221845 12 O s 334 -2.120549 13 C s 68 1.983519 3 O s 92 -1.825843 4 C px Vector 278 Occ=0.000000D+00 E= 2.906481D+00 MO Center= 9.9D-01, -5.5D-01, 1.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.637913 13 C s 149 4.292484 6 C s 41 -4.141591 2 N s 95 -3.189857 4 C s 226 -2.590393 9 C s 68 2.576936 3 O s 93 -2.039754 4 C py 361 -1.917600 14 O s 178 1.878347 7 C py 118 1.823400 5 C s Vector 279 Occ=0.000000D+00 E= 2.919141D+00 MO Center= 1.8D+00, -1.8D-01, 4.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.227120 1 O s 41 -3.167162 2 N s 172 -3.068853 7 C s 380 -2.982942 15 H s 149 -2.513721 6 C s 118 2.467348 5 C s 390 -2.107231 16 H s 257 -1.962557 10 N s 95 1.769160 4 C s 336 1.776505 13 C py Vector 280 Occ=0.000000D+00 E= 2.987345D+00 MO Center= 1.5D+00, 1.7D-01, 4.5D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.375952 6 C s 95 -6.695272 4 C s 172 -5.055394 7 C s 226 4.041477 9 C s 173 4.009418 7 C px 227 3.487435 9 C px 150 -2.719107 6 C px 334 2.571691 13 C s 231 -2.502189 9 C px 230 -2.406430 9 C s Vector 281 Occ=0.000000D+00 E= 3.011243D+00 MO Center= 1.3D+00, -4.8D-02, 3.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.997253 6 C s 95 -1.698387 4 C s 91 1.644456 4 C s 41 -1.635581 2 N s 232 -1.527435 9 C py 257 1.500733 10 N s 119 1.459691 5 C px 173 -1.360775 7 C px 226 -1.352108 9 C s 145 1.283480 6 C s Vector 282 Occ=0.000000D+00 E= 3.027544D+00 MO Center= -6.9D-01, 4.7D-01, -9.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.011587 13 C s 93 -4.340416 4 C py 336 -3.593500 13 C py 91 -3.360871 4 C s 172 -3.015328 7 C s 92 2.842570 4 C px 340 2.575697 13 C py 420 2.418361 19 H s 410 -2.238438 18 H s 38 -1.952576 2 N px Vector 283 Occ=0.000000D+00 E= 3.056088D+00 MO Center= 1.2D+00, -6.2D-01, 1.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.668114 6 C s 149 -4.472655 6 C s 91 3.857007 4 C s 95 3.466963 4 C s 334 -3.217299 13 C s 118 -3.164072 5 C s 120 -2.997228 5 C py 41 -2.175261 2 N s 174 2.031942 7 C py 93 1.997982 4 C py Vector 284 Occ=0.000000D+00 E= 3.161532D+00 MO Center= 4.6D-01, -2.6D-01, 6.8D-03, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.821528 6 C s 95 -4.858208 4 C s 334 3.264111 13 C s 172 -1.980169 7 C s 178 1.988556 7 C py 177 -1.838536 7 C px 146 -1.738973 6 C px 227 1.729400 9 C px 232 -1.729904 9 C py 257 1.652195 10 N s Vector 285 Occ=0.000000D+00 E= 3.185581D+00 MO Center= 6.7D-01, 5.9D-02, 1.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.929515 6 C s 334 -2.995020 13 C s 340 2.722407 13 C py 118 -2.623452 5 C s 120 -2.321085 5 C py 232 -2.046969 9 C py 42 -1.688959 2 N px 410 1.518728 18 H s 91 1.407563 4 C s 14 1.395213 1 O s Vector 286 Occ=0.000000D+00 E= 3.226264D+00 MO Center= 1.5D+00, -6.4D-01, 1.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 4.186206 6 C px 120 3.604211 5 C py 172 3.468863 7 C s 91 -3.333592 4 C s 145 -3.029922 6 C s 118 2.765666 5 C s 199 -2.258276 8 O s 162 -2.185804 6 C d 2 185 2.056306 7 C d -2 257 -1.901898 10 N s Vector 287 Occ=0.000000D+00 E= 3.249922D+00 MO Center= 1.0D+00, -1.7D-01, 2.3D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.460295 4 C s 337 1.447425 13 C pz 172 -1.421741 7 C s 361 1.416218 14 O s 336 1.372067 13 C py 334 -1.120206 13 C s 93 0.921461 4 C py 257 0.921630 10 N s 171 -0.881460 7 C pz 227 0.860593 9 C px Vector 288 Occ=0.000000D+00 E= 3.285355D+00 MO Center= 2.6D-01, 7.3D-02, -1.6D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 6.030502 9 C s 334 -4.886045 13 C s 149 -4.038068 6 C s 172 -3.999105 7 C s 95 3.277532 4 C s 336 -3.262055 13 C py 410 2.916470 18 H s 178 -1.715315 7 C py 228 -1.722005 9 C py 174 1.519534 7 C py Vector 289 Occ=0.000000D+00 E= 3.354395D+00 MO Center= 7.9D-01, -3.0D-01, 1.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.502208 13 C s 145 -2.115448 6 C s 226 -2.027589 9 C s 410 -1.999948 18 H s 172 1.702737 7 C s 380 1.356927 15 H s 37 -1.308264 2 N s 335 -1.274557 13 C px 390 0.912599 16 H s 135 0.850853 5 C d 2 Vector 290 Occ=0.000000D+00 E= 3.379031D+00 MO Center= 5.5D-01, -4.2D-01, 1.7D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 3.215661 13 C py 253 -2.577530 10 N s 334 2.441884 13 C s 41 -2.007618 2 N s 229 1.707302 9 C pz 149 1.685735 6 C s 228 1.639735 9 C py 174 -1.403177 7 C py 227 1.362244 9 C px 340 -1.084528 13 C py Vector 291 Occ=0.000000D+00 E= 3.384429D+00 MO Center= 5.1D-01, -2.3D-01, 1.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 5.719095 13 C s 145 -4.578015 6 C s 118 4.532763 5 C s 410 -4.508766 18 H s 226 -4.266531 9 C s 336 3.127783 13 C py 146 2.868109 6 C px 174 -2.590121 7 C py 172 2.474401 7 C s 335 -2.464808 13 C px Vector 292 Occ=0.000000D+00 E= 3.433958D+00 MO Center= 7.3D-01, -6.0D-01, 5.1D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -4.657307 13 C s 91 4.379589 4 C s 145 2.949891 6 C s 149 2.949896 6 C s 95 -2.222607 4 C s 37 -2.183265 2 N s 228 -2.114120 9 C py 253 2.019492 10 N s 174 1.587223 7 C py 118 -1.572588 5 C s Vector 293 Occ=0.000000D+00 E= 3.441294D+00 MO Center= 7.3D-01, -2.1D-02, 1.5D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.629914 9 C s 145 2.750781 6 C s 334 -2.609579 13 C s 93 1.809283 4 C py 257 1.808882 10 N s 149 1.649435 6 C s 95 -1.402994 4 C s 37 1.348386 2 N s 185 1.339218 7 C d -2 172 -1.295564 7 C s Vector 294 Occ=0.000000D+00 E= 3.473040D+00 MO Center= 7.1D-01, -4.9D-02, 1.3D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.905376 4 C s 118 -5.831815 5 C s 172 -3.728020 7 C s 145 3.113504 6 C s 92 2.309579 4 C px 119 2.297838 5 C px 146 -2.264584 6 C px 390 1.840521 16 H s 174 1.768172 7 C py 120 -1.430297 5 C py Vector 295 Occ=0.000000D+00 E= 3.480591D+00 MO Center= 9.8D-01, -6.5D-01, 1.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -4.170056 9 C s 118 3.959113 5 C s 173 -2.937616 7 C px 145 2.770916 6 C s 336 2.584750 13 C py 93 2.433216 4 C py 380 -2.148844 15 H s 147 1.810068 6 C py 120 -1.773833 5 C py 257 1.544699 10 N s Vector 296 Occ=0.000000D+00 E= 3.498591D+00 MO Center= 9.8D-01, -4.4D-01, 1.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 2.843709 6 C px 37 2.816104 2 N s 91 -2.747992 4 C s 95 2.529211 4 C s 149 -2.224631 6 C s 145 1.841175 6 C s 253 1.760525 10 N s 257 -1.621252 10 N s 392 -1.564180 16 H s 41 -1.501626 2 N s Vector 297 Occ=0.000000D+00 E= 3.515532D+00 MO Center= 7.1D-01, -5.1D-01, 7.7D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.395026 5 C s 91 -3.472334 4 C s 149 -2.541673 6 C s 92 -2.264071 4 C px 336 1.972858 13 C py 227 1.803372 9 C px 119 -1.793167 5 C px 95 1.717944 4 C s 337 1.625015 13 C pz 199 1.568391 8 O s Vector 298 Occ=0.000000D+00 E= 3.532977D+00 MO Center= 7.2D-01, -1.5D-01, 9.1D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 3.217016 4 C px 118 -2.753912 5 C s 337 2.490832 13 C pz 334 2.434832 13 C s 119 2.193504 5 C px 284 1.853556 11 O s 93 -1.835572 4 C py 146 -1.788740 6 C px 365 1.703367 14 O s 361 1.461925 14 O s Vector 299 Occ=0.000000D+00 E= 3.551067D+00 MO Center= 5.0D-01, -5.3D-02, 9.0D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.502664 6 C s 91 4.208113 4 C s 95 -3.899473 4 C s 172 -2.691889 7 C s 118 -1.821558 5 C s 336 1.817314 13 C py 410 -1.701452 18 H s 229 1.691172 9 C pz 311 1.541728 12 O s 334 1.382201 13 C s Vector 300 Occ=0.000000D+00 E= 3.587573D+00 MO Center= 1.0D+00, 2.7D-01, 3.5D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.810214 6 C s 172 -4.562126 7 C s 199 3.442304 8 O s 149 -3.019506 6 C s 253 2.182330 10 N s 95 2.082673 4 C s 173 -2.002906 7 C px 201 -1.916088 8 O py 178 -1.896240 7 C py 124 -1.679690 5 C py Vector 301 Occ=0.000000D+00 E= 3.617257D+00 MO Center= 1.1D+00, -2.2D-01, 2.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.842302 6 C s 95 -4.519486 4 C s 228 3.402722 9 C py 257 -3.165295 10 N s 174 -2.891024 7 C py 226 -2.835012 9 C s 177 -2.578785 7 C px 172 2.379967 7 C s 334 2.390802 13 C s 41 2.308041 2 N s Vector 302 Occ=0.000000D+00 E= 3.647764D+00 MO Center= 8.9D-01, -8.2D-02, 1.7D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.104110 6 C s 146 -2.650323 6 C px 149 -2.411139 6 C s 334 2.315849 13 C s 410 -1.865847 18 H s 95 1.840131 4 C s 118 -1.620795 5 C s 174 1.572682 7 C py 361 -1.543780 14 O s 177 1.479305 7 C px Vector 303 Occ=0.000000D+00 E= 3.665688D+00 MO Center= 6.7D-01, -2.9D-01, 6.0D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 2.463006 9 C px 334 2.343734 13 C s 337 2.033639 13 C pz 118 -1.734633 5 C s 365 1.367024 14 O s 361 1.332151 14 O s 173 1.288360 7 C px 172 -1.210665 7 C s 37 1.097145 2 N s 228 1.073131 9 C py Vector 304 Occ=0.000000D+00 E= 3.685722D+00 MO Center= 1.2D+00, -1.1D-01, 2.6D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 2.825395 4 C px 145 -2.670896 6 C s 226 2.284230 9 C s 336 -2.226513 13 C py 120 1.762338 5 C py 361 1.526545 14 O s 146 1.498694 6 C px 199 -1.493734 8 O s 118 -1.315166 5 C s 135 -1.285570 5 C d 2 Vector 305 Occ=0.000000D+00 E= 3.701494D+00 MO Center= 8.2D-01, -1.5D-01, 1.5D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.168498 4 C s 334 -3.143117 13 C s 149 3.098377 6 C s 95 -2.539848 4 C s 335 -1.798840 13 C px 37 -1.326999 2 N s 229 -1.308887 9 C pz 118 -1.302007 5 C s 145 1.299888 6 C s 228 -1.248021 9 C py Vector 306 Occ=0.000000D+00 E= 3.717435D+00 MO Center= 8.5D-01, -4.2D-01, 6.3D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.260735 6 C s 118 -6.689155 5 C s 226 -4.284307 9 C s 120 -3.523748 5 C py 149 -3.252523 6 C s 146 -2.784651 6 C px 172 -2.098813 7 C s 95 1.962964 4 C s 177 1.943037 7 C px 335 1.847393 13 C px Vector 307 Occ=0.000000D+00 E= 3.744325D+00 MO Center= 3.9D-01, -9.1D-02, -2.0D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 2.811857 4 C py 41 2.343477 2 N s 118 2.015433 5 C s 334 -1.888643 13 C s 226 1.693895 9 C s 92 -1.629176 4 C px 172 -1.565794 7 C s 174 -1.553982 7 C py 145 -1.537427 6 C s 336 1.499421 13 C py Vector 308 Occ=0.000000D+00 E= 3.756833D+00 MO Center= 6.6D-01, -3.0D-01, 2.9D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -6.304011 5 C s 91 5.798656 4 C s 334 -5.136992 13 C s 172 3.402539 7 C s 149 3.312393 6 C s 226 3.150018 9 C s 95 -3.100179 4 C s 337 -2.677948 13 C pz 92 2.357265 4 C px 257 2.302997 10 N s Vector 309 Occ=0.000000D+00 E= 3.760940D+00 MO Center= 3.7D-01, -1.4D-02, -1.3D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.591638 5 C s 336 3.738119 13 C py 92 -3.675341 4 C px 334 -3.495123 13 C s 172 -2.744274 7 C s 93 2.584333 4 C py 227 2.483836 9 C px 229 1.818208 9 C pz 410 1.731772 18 H s 145 -1.634381 6 C s Vector 310 Occ=0.000000D+00 E= 3.789571D+00 MO Center= 2.4D-01, -1.3D-01, -1.5D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -5.754588 13 C s 226 5.306728 9 C s 337 -4.023469 13 C pz 410 3.365399 18 H s 361 -2.686072 14 O s 172 -2.148301 7 C s 145 2.072022 6 C s 333 -1.974845 13 C pz 149 1.584889 6 C s 411 1.523788 18 H s Vector 311 Occ=0.000000D+00 E= 3.805436D+00 MO Center= 6.5D-01, -6.5D-01, -2.1D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.892063 7 C s 118 -3.618966 5 C s 226 -3.145737 9 C s 149 -2.540237 6 C s 91 2.197162 4 C s 334 2.108885 13 C s 145 -2.035038 6 C s 228 2.021688 9 C py 95 1.993330 4 C s 174 -1.881552 7 C py Vector 312 Occ=0.000000D+00 E= 3.829098D+00 MO Center= 3.2D-01, -5.4D-01, -1.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.589227 4 C s 336 3.435115 13 C py 226 -3.364169 9 C s 93 1.950656 4 C py 227 1.829265 9 C px 68 1.771212 3 O s 41 -1.649908 2 N s 149 -1.353616 6 C s 337 1.275438 13 C pz 332 1.219880 13 C py Vector 313 Occ=0.000000D+00 E= 3.833561D+00 MO Center= 6.9D-01, -4.7D-01, 5.6D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.269134 4 C s 226 -3.652224 9 C s 119 2.249124 5 C px 336 2.125744 13 C py 92 2.089936 4 C px 257 1.865501 10 N s 147 1.841310 6 C py 118 -1.421961 5 C s 41 -1.411090 2 N s 14 1.379629 1 O s Vector 314 Occ=0.000000D+00 E= 3.856432D+00 MO Center= 5.1D-01, -6.9D-02, 8.8D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.961119 4 C s 334 -2.473338 13 C s 226 -2.364173 9 C s 336 1.681966 13 C py 147 1.581137 6 C py 174 1.342920 7 C py 256 1.291563 10 N pz 97 -1.249473 4 C py 116 1.098972 5 C py 258 1.100265 10 N px Vector 315 Occ=0.000000D+00 E= 3.877139D+00 MO Center= 5.9D-01, 7.7D-01, 3.2D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 7.638702 9 C s 172 -5.507336 7 C s 118 -4.843343 5 C s 145 3.582688 6 C s 334 -3.557929 13 C s 410 2.839479 18 H s 92 2.795898 4 C px 173 2.392949 7 C px 336 -1.974792 13 C py 227 1.809111 9 C px Vector 316 Occ=0.000000D+00 E= 3.922645D+00 MO Center= 7.2D-01, 2.7D-01, 2.2D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.584692 7 C s 145 -6.002183 6 C s 226 -5.635946 9 C s 118 4.237288 5 C s 334 3.665860 13 C s 228 3.052014 9 C py 174 -3.019501 7 C py 91 -2.537625 4 C s 146 2.536851 6 C px 390 -2.544865 16 H s Vector 317 Occ=0.000000D+00 E= 3.934038D+00 MO Center= 8.9D-01, 4.1D-02, 1.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.885306 7 C s 226 -4.314880 9 C s 149 2.557272 6 C s 173 -2.400499 7 C px 227 -2.125414 9 C px 95 -2.110592 4 C s 174 -1.963925 7 C py 199 1.894382 8 O s 145 -1.820888 6 C s 334 -1.544893 13 C s Vector 318 Occ=0.000000D+00 E= 3.951717D+00 MO Center= 7.9D-01, 3.1D-01, 2.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.220519 13 C s 118 5.535338 5 C s 145 -4.345361 6 C s 91 -4.132293 4 C s 149 -3.828909 6 C s 226 -3.721512 9 C s 95 3.275340 4 C s 172 2.707679 7 C s 92 -2.409857 4 C px 146 2.068046 6 C px Vector 319 Occ=0.000000D+00 E= 3.983527D+00 MO Center= 1.1D+00, 4.5D-01, 4.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.223410 6 C s 91 2.625008 4 C s 95 -2.556743 4 C s 118 -2.145812 5 C s 334 -1.908906 13 C s 119 1.816098 5 C px 227 -1.654863 9 C px 335 -1.658948 13 C px 92 1.554399 4 C px 233 -1.495555 9 C pz Vector 320 Occ=0.000000D+00 E= 4.004402D+00 MO Center= -5.1D-03, -5.3D-01, -1.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.577065 4 C s 226 2.492080 9 C s 172 -2.409803 7 C s 149 2.357323 6 C s 232 -2.051443 9 C py 95 -1.836963 4 C s 178 1.702745 7 C py 173 1.672153 7 C px 227 1.658105 9 C px 118 -1.552199 5 C s Vector 321 Occ=0.000000D+00 E= 4.020321D+00 MO Center= 2.0D-01, 9.6D-02, -1.0D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.162492 6 C s 95 -4.494937 4 C s 226 -3.978906 9 C s 145 -3.882557 6 C s 334 3.698591 13 C s 172 3.502001 7 C s 91 -2.618145 4 C s 162 -2.549959 6 C d 2 135 -2.354735 5 C d 2 177 -2.267227 7 C px Vector 322 Occ=0.000000D+00 E= 4.040260D+00 MO Center= -1.8D-01, -5.1D-01, -4.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.206426 9 C s 149 2.955675 6 C s 257 -2.223457 10 N s 95 -2.111880 4 C s 227 -1.810791 9 C px 38 1.553204 2 N px 119 1.526728 5 C px 108 1.515160 4 C d 2 147 1.457175 6 C py 131 1.397984 5 C d -2 Vector 323 Occ=0.000000D+00 E= 4.080311D+00 MO Center= -4.5D-01, 5.1D-01, -1.0D+00, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 2.127599 9 C px 91 2.000302 4 C s 334 1.659423 13 C s 145 -1.616681 6 C s 149 1.526518 6 C s 119 1.432617 5 C px 253 1.412051 10 N s 336 1.404729 13 C py 226 -1.302048 9 C s 233 -1.226076 9 C pz Vector 324 Occ=0.000000D+00 E= 4.091369D+00 MO Center= 1.1D+00, -2.7D-01, 2.6D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.950112 13 C s 227 3.275387 9 C px 173 2.742364 7 C px 118 -2.315600 5 C s 147 -1.842118 6 C py 336 1.514309 13 C py 229 1.307914 9 C pz 131 -1.252024 5 C d -2 203 -1.209418 8 O s 239 -1.155116 9 C d -2 Vector 325 Occ=0.000000D+00 E= 4.104589D+00 MO Center= 1.2D+00, -5.3D-01, 1.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 173 2.769692 7 C px 227 2.717240 9 C px 118 -2.281928 5 C s 334 2.289692 13 C s 172 -2.118015 7 C s 147 -1.935795 6 C py 226 1.553032 9 C s 145 1.516195 6 C s 380 -1.283873 15 H s 116 -1.174000 5 C py Vector 326 Occ=0.000000D+00 E= 4.123646D+00 MO Center= 1.2D+00, -2.2D-01, 1.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.332572 6 C s 95 -4.108049 4 C s 145 -3.203929 6 C s 172 3.062059 7 C s 231 -2.606792 9 C px 178 2.307351 7 C py 91 -2.058437 4 C s 176 -1.772204 7 C s 41 1.670460 2 N s 230 -1.615094 9 C s Vector 327 Occ=0.000000D+00 E= 4.133318D+00 MO Center= 9.5D-01, 7.9D-02, 1.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.962174 6 C s 95 -2.448984 4 C s 239 1.830026 9 C d -2 91 1.767034 4 C s 253 1.586930 10 N s 92 1.415141 4 C px 119 1.307399 5 C px 199 -1.266958 8 O s 185 1.212947 7 C d -2 178 1.192843 7 C py Vector 328 Occ=0.000000D+00 E= 4.145161D+00 MO Center= 2.1D-01, -1.3D-01, -6.0D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.966568 6 C s 95 -4.219261 4 C s 334 2.609847 13 C s 177 -2.203857 7 C px 41 -2.119297 2 N s 390 1.943182 16 H s 162 -1.798704 6 C d 2 122 1.512085 5 C s 340 -1.422515 13 C py 178 1.387008 7 C py Vector 329 Occ=0.000000D+00 E= 4.162290D+00 MO Center= 1.6D+00, -1.1D+00, 2.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 1.530622 4 C py 119 -1.345753 5 C px 239 -1.295166 9 C d -2 172 1.147311 7 C s 336 1.115518 13 C py 147 -0.913518 6 C py 118 -0.847953 5 C s 256 0.815905 10 N pz 385 0.775541 15 H pz 257 -0.758859 10 N s Vector 330 Occ=0.000000D+00 E= 4.190637D+00 MO Center= 7.7D-01, -6.4D-02, 1.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.086906 6 C s 95 -4.577242 4 C s 91 4.304460 4 C s 226 3.214219 9 C s 118 -2.799298 5 C s 37 -2.458699 2 N s 178 2.112307 7 C py 334 -1.865135 13 C s 336 -1.861588 13 C py 172 -1.804868 7 C s Vector 331 Occ=0.000000D+00 E= 4.219408D+00 MO Center= 2.8D-01, 4.5D-01, -2.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.683085 4 C s 149 2.792920 6 C s 172 2.552413 7 C s 118 -2.292121 5 C s 226 -2.132952 9 C s 95 -1.768505 4 C s 145 1.742785 6 C s 93 1.396913 4 C py 257 -1.376256 10 N s 177 -1.363496 7 C px Vector 332 Occ=0.000000D+00 E= 4.268439D+00 MO Center= 8.3D-01, 1.5D-02, 1.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.674355 10 N s 145 1.373709 6 C s 149 -1.370375 6 C s 147 1.330435 6 C py 95 1.229717 4 C s 226 -1.185838 9 C s 173 -1.125698 7 C px 37 1.117042 2 N s 41 -1.106341 2 N s 231 1.086102 9 C px Vector 333 Occ=0.000000D+00 E= 4.295494D+00 MO Center= 5.9D-02, 2.9D-01, -3.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.133930 7 C s 226 -5.533742 9 C s 334 3.432606 13 C s 91 -3.296830 4 C s 335 2.838176 13 C px 41 2.478813 2 N s 380 2.478602 15 H s 93 -2.176444 4 C py 37 -2.040780 2 N s 199 -2.021092 8 O s Vector 334 Occ=0.000000D+00 E= 4.349248D+00 MO Center= 1.4D+00, 7.4D-01, 5.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.090456 6 C s 149 2.083692 6 C s 227 -1.894406 9 C px 401 1.812533 17 H s 203 -1.791367 8 O s 336 -1.779162 13 C py 174 1.668837 7 C py 150 -1.594417 6 C px 95 -1.444722 4 C s 162 1.403875 6 C d 2 Vector 335 Occ=0.000000D+00 E= 4.361193D+00 MO Center= 3.9D-01, -7.3D-01, -3.8D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.746710 6 C s 172 -7.587816 7 C s 118 -7.335124 5 C s 334 -6.510673 13 C s 226 6.325868 9 C s 91 5.586275 4 C s 174 3.246237 7 C py 146 -3.217028 6 C px 228 -3.143453 9 C py 120 -2.949338 5 C py Vector 336 Occ=0.000000D+00 E= 4.377577D+00 MO Center= 3.3D-01, 6.3D-01, 4.6D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.834311 6 C s 118 -3.076285 5 C s 390 -2.936911 16 H s 162 2.829057 6 C d 2 185 -2.196682 7 C d -2 380 1.922564 15 H s 91 1.847606 4 C s 336 1.850443 13 C py 120 -1.786524 5 C py 93 1.744337 4 C py Vector 337 Occ=0.000000D+00 E= 4.412184D+00 MO Center= -9.1D-01, 5.9D-01, -1.2D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 4.073386 9 C s 334 -3.565307 13 C s 149 -3.266019 6 C s 118 -3.067664 5 C s 91 2.884097 4 C s 95 2.326031 4 C s 421 -2.224100 19 H s 173 1.611175 7 C px 365 1.599573 14 O s 177 1.568513 7 C px Vector 338 Occ=0.000000D+00 E= 4.429834D+00 MO Center= 1.2D+00, -1.1D+00, 7.2D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.687484 7 C s 118 5.281537 5 C s 91 -5.087529 4 C s 119 -4.607949 5 C px 145 -4.194808 6 C s 147 -3.999233 6 C py 92 -3.692226 4 C px 149 2.894683 6 C s 95 -2.472703 4 C s 174 -2.194748 7 C py Vector 339 Occ=0.000000D+00 E= 4.451559D+00 MO Center= 6.2D-01, 1.9D-01, -7.2D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 6.726135 9 C s 173 5.452326 7 C px 91 -3.983289 4 C s 147 -3.860000 6 C py 149 -3.877388 6 C s 227 3.696020 9 C px 95 3.006605 4 C s 172 -2.463535 7 C s 174 -2.364258 7 C py 119 -2.318119 5 C px Vector 340 Occ=0.000000D+00 E= 4.494535D+00 MO Center= -8.0D-01, 6.7D-02, 4.4D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 7.537887 13 C py 91 6.839033 4 C s 93 5.007303 4 C py 149 4.809368 6 C s 95 -4.328082 4 C s 227 3.880025 9 C px 335 -3.446470 13 C px 120 -2.522890 5 C py 172 -2.238064 7 C s 334 -2.230920 13 C s Vector 341 Occ=0.000000D+00 E= 4.529270D+00 MO Center= 1.1D+00, 8.4D-02, 2.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 7.386086 5 C s 145 -6.522802 6 C s 226 -4.093203 9 C s 172 4.024545 7 C s 147 3.751270 6 C py 173 -3.465176 7 C px 334 3.270909 13 C s 120 3.195635 5 C py 227 -2.790285 9 C px 93 -2.674981 4 C py Vector 342 Occ=0.000000D+00 E= 4.616013D+00 MO Center= -3.1D-01, 1.4D+00, 5.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 3.660482 9 C px 173 3.343423 7 C px 336 3.292324 13 C py 91 2.621788 4 C s 172 -2.191550 7 C s 92 -2.033019 4 C px 311 -2.038477 12 O s 258 1.791997 10 N px 93 1.689309 4 C py 284 1.653233 11 O s Vector 343 Occ=0.000000D+00 E= 4.639161D+00 MO Center= -1.1D-01, -1.5D+00, -2.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.290185 6 C s 334 3.281383 13 C s 119 2.959058 5 C px 95 -2.654661 4 C s 14 -2.268607 1 O s 42 2.010818 2 N px 92 2.015084 4 C px 145 -1.830806 6 C s 93 -1.806285 4 C py 68 1.787315 3 O s Vector 344 Occ=0.000000D+00 E= 4.696830D+00 MO Center= -1.2D-02, -4.7D-01, -1.0D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.822329 6 C s 145 -3.018258 6 C s 95 -2.982716 4 C s 336 -2.325302 13 C py 231 -1.918063 9 C px 42 1.811053 2 N px 390 1.801252 16 H s 14 -1.776242 1 O s 93 -1.751076 4 C py 334 1.594820 13 C s Vector 345 Occ=0.000000D+00 E= 4.764394D+00 MO Center= 6.8D-01, -8.3D-01, -4.0D-03, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.449104 5 C s 145 -4.374318 6 C s 91 -3.791729 4 C s 380 -3.571876 15 H s 149 -3.426512 6 C s 95 2.752031 4 C s 131 -2.252479 5 C d -2 390 2.133098 16 H s 135 -2.046682 5 C d 2 174 -2.028692 7 C py Vector 346 Occ=0.000000D+00 E= 4.883042D+00 MO Center= -1.2D-01, 1.4D+00, 6.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 6.262869 9 C s 253 -3.709700 10 N s 145 -2.017146 6 C s 334 -1.792120 13 C s 150 -1.701446 6 C px 172 -1.553988 7 C s 390 1.302032 16 H s 224 1.277666 9 C py 311 -1.240981 12 O s 255 1.067930 10 N py Vector 347 Occ=0.000000D+00 E= 4.904968D+00 MO Center= -1.5D-01, -1.7D+00, -4.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.280034 4 C s 37 -3.944340 2 N s 149 3.248366 6 C s 95 -2.837638 4 C s 334 -1.894138 13 C s 150 -1.749557 6 C px 145 -1.728449 6 C s 118 -1.687549 5 C s 89 -1.493966 4 C py 231 -1.399465 9 C px Vector 348 Occ=0.000000D+00 E= 5.032916D+00 MO Center= -1.3D-01, -7.4D-01, -6.5D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 1.730369 4 C s 37 -1.516266 2 N s 145 1.504630 6 C s 226 1.467199 9 C s 253 -1.375876 10 N s 172 -1.204590 7 C s 124 -0.997444 5 C py 174 0.899712 7 C py 381 -0.701164 15 H s 119 0.686759 5 C px Vector 349 Occ=0.000000D+00 E= 5.051325D+00 MO Center= 2.8D-01, -1.4D-01, 2.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.515578 6 C s 172 -3.286147 7 C s 226 3.110997 9 C s 334 -2.577522 13 C s 149 2.211677 6 C s 228 -1.480391 9 C py 120 -1.431124 5 C py 95 -1.400611 4 C s 91 1.280718 4 C s 124 -1.230807 5 C py Vector 350 Occ=0.000000D+00 E= 5.056410D+00 MO Center= -5.1D-01, 1.1D-01, 1.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.984610 9 C s 145 2.083089 6 C s 334 -1.933128 13 C s 149 1.830721 6 C s 118 -1.623852 5 C s 253 -1.532787 10 N s 95 -1.279582 4 C s 337 -1.240736 13 C pz 120 -1.143771 5 C py 336 -1.087606 13 C py Vector 351 Occ=0.000000D+00 E= 5.083570D+00 MO Center= -6.8D-01, -1.9D+00, -5.5D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.309729 5 C s 92 -1.150339 4 C px 119 -1.008731 5 C px 334 0.953398 13 C s 46 -0.927598 2 N d -1 51 0.872809 2 N d -1 149 0.849720 6 C s 91 -0.835930 4 C s 145 -0.837093 6 C s 174 -0.836476 7 C py Vector 352 Occ=0.000000D+00 E= 5.101193D+00 MO Center= -4.6D-01, 1.2D+00, 5.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.455315 13 C s 91 -2.532255 4 C s 149 -2.447138 6 C s 145 -2.110746 6 C s 95 2.089643 4 C s 227 1.729128 9 C px 228 1.667313 9 C py 174 -1.493732 7 C py 93 -1.428525 4 C py 257 -1.334848 10 N s Vector 353 Occ=0.000000D+00 E= 5.178707D+00 MO Center= 8.2D-01, 1.8D+00, 1.0D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.118399 6 C s 95 -2.711166 4 C s 227 1.597199 9 C px 173 1.289342 7 C px 178 1.286907 7 C py 179 1.176721 7 C pz 334 1.137464 13 C s 145 -1.097965 6 C s 230 -1.101190 9 C s 177 -1.077045 7 C px Vector 354 Occ=0.000000D+00 E= 5.198572D+00 MO Center= 5.9D-01, -1.3D+00, -5.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.616156 5 C s 226 -1.925937 9 C s 145 -1.661918 6 C s 124 -1.604731 5 C py 336 1.186713 13 C py 116 1.139956 5 C py 14 1.120483 1 O s 95 -1.097573 4 C s 382 -1.036550 15 H s 381 -0.987154 15 H s Vector 355 Occ=0.000000D+00 E= 5.220332D+00 MO Center= -2.6D-01, 1.2D-01, 5.3D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.244062 6 C s 95 -1.885663 4 C s 336 -1.745357 13 C py 226 1.722366 9 C s 92 1.361983 4 C px 332 -1.270771 13 C py 143 1.192329 6 C py 284 1.043710 11 O s 91 -1.036571 4 C s 253 -1.035974 10 N s Vector 356 Occ=0.000000D+00 E= 5.225597D+00 MO Center= -1.4D-02, -4.0D-01, 2.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.519402 6 C s 95 -1.991137 4 C s 336 1.263757 13 C py 334 1.243684 13 C s 233 -1.223507 9 C pz 257 1.227559 10 N s 226 -1.155781 9 C s 145 -0.975531 6 C s 178 0.888201 7 C py 228 0.890614 9 C py Vector 357 Occ=0.000000D+00 E= 5.231626D+00 MO Center= -3.6D-01, -1.1D+00, 1.4D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 1.501819 9 C s 311 -1.446109 12 O s 341 1.317042 13 C pz 232 -1.283105 9 C py 257 1.247924 10 N s 14 1.213609 1 O s 91 -1.214602 4 C s 259 1.111351 10 N py 233 -1.089480 9 C pz 68 -1.027972 3 O s Vector 358 Occ=0.000000D+00 E= 5.242517D+00 MO Center= -7.3D-01, 1.3D+00, 3.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 2.128778 12 O s 284 -1.777025 11 O s 258 -1.395591 10 N px 260 -1.372598 10 N pz 336 -1.306340 13 C py 41 0.936838 2 N s 178 0.908487 7 C py 93 -0.864674 4 C py 283 0.763952 11 O pz 223 0.734045 9 C px Vector 359 Occ=0.000000D+00 E= 5.245617D+00 MO Center= -1.4D+00, -1.6D+00, -5.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 1.145216 3 O pz 336 1.007719 13 C py 284 -0.965366 11 O s 59 -0.923621 3 O pz 226 -0.896294 9 C s 67 -0.849311 3 O pz 92 -0.834492 4 C px 44 -0.788576 2 N pz 172 0.759928 7 C s 93 0.725635 4 C py Vector 360 Occ=0.000000D+00 E= 5.256167D+00 MO Center= -6.9D-01, 4.3D-01, 1.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.654544 6 C s 68 -2.007838 3 O s 95 -1.953275 4 C s 311 1.822904 12 O s 42 -1.559056 2 N px 260 -1.514104 10 N pz 178 1.458026 7 C py 257 -1.320109 10 N s 41 1.298554 2 N s 14 1.177858 1 O s Vector 361 Occ=0.000000D+00 E= 5.261922D+00 MO Center= -3.9D-01, 1.1D+00, 8.0D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.140318 6 C s 95 -1.791346 4 C s 68 1.749556 3 O s 42 1.539407 2 N px 227 1.151449 9 C px 150 -1.004795 6 C px 231 -1.004766 9 C px 14 -0.968975 1 O s 118 -0.965456 5 C s 340 -0.903930 13 C py Vector 362 Occ=0.000000D+00 E= 5.282613D+00 MO Center= 7.3D-02, -2.0D+00, -4.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.532947 6 C s 14 3.353065 1 O s 43 2.879091 2 N py 95 -2.739019 4 C s 177 -1.797209 7 C px 68 -1.671053 3 O s 97 -1.518649 4 C py 93 1.481409 4 C py 91 -1.427368 4 C s 37 1.406169 2 N s Vector 363 Occ=0.000000D+00 E= 5.301520D+00 MO Center= -8.8D-01, 1.5D+00, 3.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 4.094823 11 O s 149 -3.693659 6 C s 95 3.540680 4 C s 257 -3.208375 10 N s 258 2.681840 10 N px 340 2.518717 13 C py 177 2.248231 7 C px 91 1.631684 4 C s 260 1.562434 10 N pz 228 -1.509155 9 C py Vector 364 Occ=0.000000D+00 E= 5.311571D+00 MO Center= -4.6D-01, -6.0D-01, -1.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.530601 9 C s 41 -3.109488 2 N s 334 -1.921766 13 C s 68 1.756194 3 O s 380 -1.758870 15 H s 149 1.744559 6 C s 172 -1.718204 7 C s 93 1.696262 4 C py 104 -1.677820 4 C d -2 37 1.656997 2 N s Vector 365 Occ=0.000000D+00 E= 5.330694D+00 MO Center= -3.2D-01, 2.3D-01, 1.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.757236 6 C s 95 -2.707027 4 C s 226 -1.970505 9 C s 91 -1.956254 4 C s 118 1.684014 5 C s 172 1.598586 7 C s 145 -1.443244 6 C s 178 1.427181 7 C py 162 -1.311567 6 C d 2 173 -1.315924 7 C px Vector 366 Occ=0.000000D+00 E= 5.383095D+00 MO Center= 5.0D-02, -1.2D+00, -3.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.196421 4 C s 115 2.067266 5 C px 149 -1.933847 6 C s 88 1.777743 4 C px 41 -1.716235 2 N s 143 1.645985 6 C py 118 -1.601979 5 C s 95 1.506023 4 C s 257 1.508907 10 N s 145 1.499829 6 C s Vector 367 Occ=0.000000D+00 E= 5.410273D+00 MO Center= -8.4D-01, 6.5D-03, -1.5D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.684341 3 O s 336 2.677022 13 C py 41 -2.220606 2 N s 340 -2.131731 13 C py 42 2.050768 2 N px 227 1.657601 9 C px 172 -1.413214 7 C s 339 -1.342040 13 C px 232 1.225522 9 C py 358 1.230624 14 O px Vector 368 Occ=0.000000D+00 E= 5.596036D+00 MO Center= -5.9D-01, 1.6D+00, 6.7D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.899411 6 C s 95 -2.282827 4 C s 334 -2.043232 13 C s 118 -1.806876 5 C s 267 1.480672 10 N d -1 145 1.430178 6 C s 239 1.430411 9 C d -2 336 -1.374161 13 C py 270 -1.336700 10 N d 2 311 1.306923 12 O s Vector 369 Occ=0.000000D+00 E= 5.633951D+00 MO Center= -8.2D-01, 1.6D+00, 1.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.377231 10 N s 172 -2.153686 7 C s 149 -2.078070 6 C s 231 1.899165 9 C px 227 1.654411 9 C px 255 -1.471732 10 N py 269 1.313083 10 N d 1 228 -1.304688 9 C py 365 1.282365 14 O s 91 1.252584 4 C s Vector 370 Occ=0.000000D+00 E= 5.680964D+00 MO Center= -7.6D-01, -2.1D+00, -6.5D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.192093 2 N s 93 2.397565 4 C py 39 2.265652 2 N py 50 2.034806 2 N d -2 334 -1.802973 13 C s 38 1.562416 2 N px 97 1.462348 4 C py 118 -1.396293 5 C s 104 -1.377920 4 C d -2 37 1.363396 2 N s Vector 371 Occ=0.000000D+00 E= 5.708023D+00 MO Center= -6.4D-01, -1.5D+00, -4.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.024596 13 C s 54 2.385498 2 N d 2 108 1.894453 4 C d 2 14 -1.718633 1 O s 104 1.579159 4 C d -2 91 -1.529531 4 C s 257 1.390397 10 N s 93 -1.367722 4 C py 68 1.297892 3 O s 336 -1.144635 13 C py Vector 372 Occ=0.000000D+00 E= 5.729833D+00 MO Center= -8.0D-01, 2.9D-01, -1.1D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.749179 9 C s 149 -1.981092 6 C s 361 -1.827343 14 O s 95 1.578792 4 C s 341 1.576762 13 C pz 360 -1.391088 14 O pz 365 1.357059 14 O s 253 -1.159595 10 N s 337 -1.119038 13 C pz 255 1.112908 10 N py Vector 373 Occ=0.000000D+00 E= 5.795430D+00 MO Center= 1.9D+00, 1.5D+00, 9.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 3.736620 8 O s 149 2.693093 6 C s 95 -2.362235 4 C s 257 2.347557 10 N s 172 -2.335426 7 C s 227 2.266354 9 C px 334 2.193499 13 C s 173 2.078041 7 C px 197 -1.760206 8 O py 91 -1.719744 4 C s Vector 374 Occ=0.000000D+00 E= 6.167983D+00 MO Center= -8.2D-01, 1.9D+00, 5.0D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -3.162171 10 N s 253 3.087948 10 N s 280 -1.973162 11 O s 307 -1.725181 12 O s 226 -1.542896 9 C s 311 1.533200 12 O s 284 1.266140 11 O s 91 -1.170020 4 C s 251 1.161383 10 N py 277 -1.047425 11 O px Vector 375 Occ=0.000000D+00 E= 6.198096D+00 MO Center= -8.6D-01, 2.3D-01, -1.2D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.332696 4 C s 336 3.299886 13 C py 149 2.258259 6 C s 95 -1.917551 4 C s 420 -1.614689 19 H s 37 -1.523583 2 N s 359 1.364893 14 O py 227 1.331077 9 C px 340 -1.325047 13 C py 226 -1.183709 9 C s Vector 376 Occ=0.000000D+00 E= 6.225463D+00 MO Center= -7.5D-01, -1.9D+00, -8.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.173722 2 N s 37 -2.797472 2 N s 64 1.976103 3 O s 10 1.911046 1 O s 149 1.827234 6 C s 95 -1.720098 4 C s 91 1.550802 4 C s 35 1.477049 2 N py 68 -1.394395 3 O s 104 -1.378103 4 C d -2 Vector 377 Occ=0.000000D+00 E= 6.326838D+00 MO Center= 2.0D+00, 1.6D+00, 9.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.593800 6 C s 95 -2.703984 4 C s 196 1.913557 8 O px 185 1.868631 7 C d -2 177 -1.726056 7 C px 162 -1.610116 6 C d 2 390 1.527248 16 H s 172 -1.482542 7 C s 226 1.310506 9 C s 227 1.315915 9 C px Vector 378 Occ=0.000000D+00 E= 6.504236D+00 MO Center= -8.4D-01, 2.4D+00, 9.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 3.282321 12 O s 280 -2.793604 11 O s 311 -2.320094 12 O s 284 1.944758 11 O s 252 -1.908822 10 N pz 149 -1.688953 6 C s 256 -1.681970 10 N pz 260 1.517922 10 N pz 172 -1.386058 7 C s 95 1.360797 4 C s Vector 379 Occ=0.000000D+00 E= 6.514170D+00 MO Center= -9.7D-01, -2.8D+00, -7.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -3.137531 3 O s 10 3.011442 1 O s 14 -2.324291 1 O s 68 2.189952 3 O s 34 -1.939721 2 N px 38 -1.913097 2 N px 42 1.758697 2 N px 334 1.639336 13 C s 118 -1.611971 5 C s 92 1.535293 4 C px Vector 380 Occ=0.000000D+00 E= 6.940429D+00 MO Center= -5.1D-01, 2.4D+00, 1.5D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.272551 6 C s 95 -0.935525 4 C s 319 -0.764661 12 O d 2 177 -0.555780 7 C px 178 0.455217 7 C py 336 -0.424804 13 C py 93 -0.406666 4 C py 315 -0.406438 12 O d -2 318 -0.382042 12 O d 1 324 0.376580 12 O d 2 Vector 381 Occ=0.000000D+00 E= 6.942299D+00 MO Center= -4.4D-01, -3.1D+00, -7.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.970059 6 C s 41 0.903017 2 N s 21 -0.852533 1 O d 1 95 -0.799453 4 C s 91 -0.597719 4 C s 178 0.504849 7 C py 26 0.421441 1 O d 1 93 0.419120 4 C py 226 0.403717 9 C s 20 0.398057 1 O d 0 Vector 382 Occ=0.000000D+00 E= 6.966905D+00 MO Center= -1.6D+00, -2.4D+00, -7.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.608150 6 C s 95 -0.998594 4 C s 73 -0.959411 3 O d -1 92 0.920210 4 C px 334 0.776292 13 C s 231 -0.734756 9 C px 178 0.728980 7 C py 336 -0.645441 13 C py 93 -0.567871 4 C py 232 -0.540874 9 C py Vector 383 Occ=0.000000D+00 E= 6.988374D+00 MO Center= -1.4D+00, 2.1D+00, 2.8D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 1.424787 9 C px 336 1.353247 13 C py 257 1.319233 10 N s 172 -0.812382 7 C s 92 -0.782447 4 C px 91 0.639352 4 C s 290 -0.636961 11 O d 0 173 0.612917 7 C px 97 -0.596433 4 C py 340 0.569830 13 C py Vector 384 Occ=0.000000D+00 E= 6.990518D+00 MO Center= -4.6D-01, 2.4D+00, 1.5D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.589119 10 N s 280 1.065433 11 O s 172 1.026894 7 C s 315 0.856486 12 O d -2 254 0.837291 10 N px 229 -0.817060 9 C pz 145 -0.788298 6 C s 334 -0.757099 13 C s 307 -0.696856 12 O s 256 0.683225 10 N pz Vector 385 Occ=0.000000D+00 E= 7.012235D+00 MO Center= -8.6D-01, -2.2D+00, -6.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.597447 2 N s 93 1.011338 4 C py 118 0.882421 5 C s 334 -0.886220 13 C s 336 0.716411 13 C py 172 -0.608771 7 C s 20 0.598450 1 O d 0 227 0.572256 9 C px 74 0.513050 3 O d 0 380 -0.503690 15 H s Vector 386 Occ=0.000000D+00 E= 7.040449D+00 MO Center= 8.2D-01, 1.2D+00, 5.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.556179 6 C s 95 -1.246936 4 C s 93 1.139422 4 C py 336 1.092315 13 C py 118 0.870518 5 C s 38 0.682073 2 N px 334 -0.674028 13 C s 64 0.628640 3 O s 231 -0.618122 9 C px 335 -0.588806 13 C px Vector 387 Occ=0.000000D+00 E= 7.048492D+00 MO Center= -6.6D-01, -1.8D+00, -5.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.368471 5 C s 145 -1.741902 6 C s 172 1.656320 7 C s 227 -1.383005 9 C px 91 -1.226087 4 C s 10 -1.188245 1 O s 38 1.066989 2 N px 64 1.059515 3 O s 336 -0.958275 13 C py 146 0.929278 6 C px Vector 388 Occ=0.000000D+00 E= 7.054357D+00 MO Center= -5.2D-01, 1.7D+00, 2.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 2.563651 13 C py 149 1.813833 6 C s 93 1.449405 4 C py 95 -1.389075 4 C s 226 -1.204463 9 C s 91 1.016273 4 C s 228 0.999608 9 C py 174 -0.834570 7 C py 229 0.811912 9 C pz 284 -0.797666 11 O s Vector 389 Occ=0.000000D+00 E= 7.110064D+00 MO Center= 2.0D+00, 1.8D+00, 1.0D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.131220 6 C s 95 -0.901752 4 C s 228 -0.727322 9 C py 208 -0.703928 8 O d -1 209 -0.660412 8 O d 0 334 -0.651531 13 C s 232 -0.614561 9 C py 253 0.594630 10 N s 178 0.550999 7 C py 335 -0.532352 13 C px Vector 390 Occ=0.000000D+00 E= 7.125095D+00 MO Center= -9.9D-01, -2.5D+00, -7.4D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.328039 13 C s 91 -1.077838 4 C s 149 0.891551 6 C s 19 0.712975 1 O d -1 75 0.702542 3 O d 1 172 0.646258 7 C s 95 -0.621098 4 C s 226 -0.591535 9 C s 24 -0.511240 1 O d -1 80 -0.502305 3 O d 1 Vector 391 Occ=0.000000D+00 E= 7.133814D+00 MO Center= -9.5D-01, 2.0D+00, 7.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.306492 9 C s 336 -1.639844 13 C py 334 -1.239544 13 C s 228 -0.846620 9 C py 172 -0.809785 7 C s 337 -0.746399 13 C pz 292 0.632232 11 O d 2 229 -0.611553 9 C pz 317 -0.548001 12 O d 0 93 -0.534532 4 C py Vector 392 Occ=0.000000D+00 E= 7.159180D+00 MO Center= -9.5D-01, 1.4D-01, -8.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 373 0.777964 14 O d 2 149 -0.689202 6 C s 92 0.633369 4 C px 226 -0.612425 9 C s 95 0.559532 4 C s 119 0.542151 5 C px 378 -0.512737 14 O d 2 118 -0.498962 5 C s 174 0.495512 7 C py 351 0.492587 13 C d 2 Vector 393 Occ=0.000000D+00 E= 7.169984D+00 MO Center= -1.2D+00, 7.6D-01, 2.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 2.297274 9 C px 334 1.520583 13 C s 336 1.432578 13 C py 173 1.209244 7 C px 174 -1.173501 7 C py 172 -1.120120 7 C s 337 1.115650 13 C pz 228 1.021008 9 C py 145 -0.963843 6 C s 229 0.964838 9 C pz Vector 394 Occ=0.000000D+00 E= 7.173171D+00 MO Center= -9.6D-01, -7.9D-01, -7.7D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.597617 13 C s 118 -2.076606 5 C s 92 1.947675 4 C px 93 -1.408605 4 C py 119 1.136454 5 C px 172 -1.123869 7 C s 227 0.769629 9 C px 336 -0.742627 13 C py 335 0.724134 13 C px 39 0.691547 2 N py Vector 395 Occ=0.000000D+00 E= 7.235811D+00 MO Center= -9.9D-01, 1.4D+00, 1.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 256 0.870877 10 N pz 92 0.707725 4 C px 307 -0.640084 12 O s 227 -0.609395 9 C px 226 -0.575837 9 C s 254 0.574359 10 N px 318 0.547818 12 O d 1 335 0.527628 13 C px 173 -0.518378 7 C px 39 0.500193 2 N py Vector 396 Occ=0.000000D+00 E= 7.265565D+00 MO Center= -1.0D+00, -1.0D+00, -4.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 2.079248 7 C s 118 1.364746 5 C s 145 -1.224803 6 C s 149 1.136522 6 C s 226 -1.029588 9 C s 95 -0.880489 4 C s 284 -0.830722 11 O s 146 0.711087 6 C px 72 0.689075 3 O d -2 178 0.673685 7 C py Vector 397 Occ=0.000000D+00 E= 7.287339D+00 MO Center= -7.0D-03, -8.7D-01, -7.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.429403 7 C s 226 -2.023857 9 C s 336 1.582729 13 C py 145 -1.498060 6 C s 199 -1.332887 8 O s 118 1.277531 5 C s 228 1.204620 9 C py 38 1.089752 2 N px 335 0.934857 13 C px 203 -0.924780 8 O s Vector 398 Occ=0.000000D+00 E= 7.302245D+00 MO Center= 7.1D-01, 1.0D+00, 2.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.885837 7 C s 145 -2.592576 6 C s 199 -2.515120 8 O s 149 1.844606 6 C s 201 1.401950 8 O py 336 -1.210241 13 C py 178 1.141066 7 C py 203 -1.092507 8 O s 400 1.079079 17 H s 95 -0.992756 4 C s Vector 399 Occ=0.000000D+00 E= 7.322491D+00 MO Center= -8.9D-02, 1.7D+00, 3.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 2.827915 7 C s 226 -2.721172 9 C s 199 -1.805307 8 O s 257 1.608923 10 N s 118 1.153623 5 C s 365 1.148591 14 O s 145 -1.083820 6 C s 255 -1.071466 10 N py 203 -1.054148 8 O s 361 1.020744 14 O s Vector 400 Occ=0.000000D+00 E= 7.370976D+00 MO Center= -9.6D-01, -3.3D-01, -9.6D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.902829 2 N s 91 -1.832058 4 C s 149 1.769518 6 C s 37 1.516523 2 N s 39 1.484655 2 N py 92 1.478069 4 C px 172 1.475455 7 C s 361 -1.408323 14 O s 95 -1.365860 4 C s 365 -1.330393 14 O s Vector 401 Occ=0.000000D+00 E= 7.373599D+00 MO Center= -1.2D+00, -1.9D-01, -6.3D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.424332 4 C s 226 -2.434991 9 C s 336 2.398400 13 C py 41 -1.892837 2 N s 253 1.778943 10 N s 257 1.736742 10 N s 284 -1.539696 11 O s 39 -1.387657 2 N py 92 -1.311644 4 C px 361 -1.210063 14 O s Vector 402 Occ=0.000000D+00 E= 7.400057D+00 MO Center= -8.4D-01, 5.4D-01, -1.3D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.290914 13 C s 253 -2.030529 10 N s 361 -1.587464 14 O s 365 -1.386048 14 O s 149 1.276990 6 C s 307 0.820944 12 O s 364 -0.754648 14 O pz 337 -0.749905 13 C pz 370 -0.739161 14 O d -1 68 -0.701088 3 O s Vector 403 Occ=0.000000D+00 E= 7.439059D+00 MO Center= 1.1D-01, 1.9D+00, 8.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 2.328499 10 N s 311 -2.129525 12 O s 307 -1.839362 12 O s 226 1.793984 9 C s 284 1.259170 11 O s 256 1.247264 10 N pz 260 1.232663 10 N pz 37 1.225644 2 N s 310 1.213678 12 O pz 91 -1.174396 4 C s Vector 404 Occ=0.000000D+00 E= 7.451185D+00 MO Center= -4.3D-01, -2.5D+00, -6.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 4.952878 2 N s 10 -2.106711 1 O s 14 -2.089920 1 O s 64 -1.401283 3 O s 12 -1.391957 1 O py 91 -1.209012 4 C s 43 -1.004073 2 N py 65 -0.940401 3 O px 39 -0.868825 2 N py 93 0.868525 4 C py Vector 405 Occ=0.000000D+00 E= 7.459390D+00 MO Center= 4.3D-01, 2.3D+00, 1.2D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -3.025295 12 O s 284 2.895656 11 O s 256 1.982632 10 N pz 260 1.930916 10 N pz 307 -1.718474 12 O s 172 1.691756 7 C s 254 1.487997 10 N px 149 -1.381921 6 C s 258 1.371353 10 N px 95 1.303211 4 C s Vector 406 Occ=0.000000D+00 E= 7.472113D+00 MO Center= -8.6D-01, 1.6D+00, 1.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 3.232687 10 N s 284 -2.508979 11 O s 280 -2.132955 11 O s 37 -1.912513 2 N s 311 1.677358 12 O s 260 -1.464955 10 N pz 254 -1.413613 10 N px 281 -1.375734 11 O px 227 1.341590 9 C px 256 -1.135947 10 N pz Vector 407 Occ=0.000000D+00 E= 7.484462D+00 MO Center= -1.2D+00, -2.4D+00, -7.5D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -4.293546 3 O s 14 4.157700 1 O s 42 -3.116419 2 N px 38 -2.958158 2 N px 92 2.710250 4 C px 64 -2.239144 3 O s 43 2.117275 2 N py 39 2.104106 2 N py 118 -2.106716 5 C s 149 -1.974304 6 C s Vector 408 Occ=0.000000D+00 E= 7.633078D+00 MO Center= 2.2D+00, 1.9D+00, 1.1D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.636347 6 C s 95 -3.050184 4 C s 145 -2.134774 6 C s 400 2.139877 17 H s 200 -2.075566 8 O px 177 -2.053943 7 C px 174 -1.979470 7 C py 334 1.603725 13 C s 203 1.519298 8 O s 118 1.031182 5 C s Vector 409 Occ=0.000000D+00 E= 7.704679D+00 MO Center= -8.3D-01, 3.6D-01, -1.8D+00, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 2.185420 14 O s 420 2.127027 19 H s 149 -1.949240 6 C s 334 -1.852519 13 C s 363 -1.488714 14 O py 231 1.354280 9 C px 362 1.144072 14 O px 364 1.065960 14 O pz 95 1.028795 4 C s 178 -1.010206 7 C py Vector 410 Occ=0.000000D+00 E= 2.396345D+01 MO Center= 1.0D+00, -4.0D-01, 1.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.156334 6 C s 95 2.007448 4 C s 110 1.095178 5 C s 137 1.063880 6 C s 109 -1.003468 5 C s 136 -0.975715 6 C s 83 0.915416 4 C s 164 0.901910 7 C s 334 -0.895500 13 C s 178 -0.881519 7 C py Vector 411 Occ=0.000000D+00 E= 2.420032D+01 MO Center= -3.4D-02, -1.6D-01, -2.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.690806 13 C s 326 1.659537 13 C s 325 -1.505920 13 C s 83 -0.960170 4 C s 93 -0.941903 4 C py 82 0.872228 4 C s 137 0.816248 6 C s 218 -0.801284 9 C s 335 0.794345 13 C px 136 -0.742261 6 C s Vector 412 Occ=0.000000D+00 E= 2.426833D+01 MO Center= 1.3D+00, 2.9D-01, 4.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 164 1.839127 7 C s 163 -1.660921 7 C s 168 -0.904036 7 C s 83 -0.778549 4 C s 145 -0.768869 6 C s 82 0.704518 4 C s 137 -0.703356 6 C s 136 0.637958 6 C s 110 -0.608953 5 C s 149 -0.608251 6 C s Vector 413 Occ=0.000000D+00 E= 2.428904D+01 MO Center= 2.7D-01, 2.3D-01, 1.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 1.690955 9 C s 217 -1.530200 9 C s 83 -1.272772 4 C s 82 1.151690 4 C s 222 -0.769133 9 C s 164 -0.693683 7 C s 227 0.643633 9 C px 163 0.627169 7 C s 172 -0.616063 7 C s 87 0.604385 4 C s Vector 414 Occ=0.000000D+00 E= 2.434163D+01 MO Center= 1.5D+00, -1.1D+00, 1.5D-01, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 1.768245 5 C s 109 -1.598133 5 C s 137 -1.272656 6 C s 136 1.151360 6 C s 114 -0.791449 5 C s 120 0.669940 5 C py 149 0.607904 6 C s 146 0.603340 6 C px 141 0.531012 6 C s 93 -0.520710 4 C py Vector 415 Occ=0.000000D+00 E= 2.449387D+01 MO Center= 4.2D-01, -2.2D-01, -5.1D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.404006 6 C s 326 1.366440 13 C s 325 -1.224529 13 C s 95 -1.069475 4 C s 137 -1.040466 6 C s 83 0.952621 4 C s 118 -0.942879 5 C s 136 0.933580 6 C s 82 -0.854916 4 C s 218 0.813513 9 C s Vector 416 Occ=0.000000D+00 E= 3.583241D+01 MO Center= -6.4D-01, 2.1D+00, 7.5D-01, r^2= 2.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 245 -2.297951 10 N s 244 2.146092 10 N s 257 -0.818810 10 N s 227 -0.769658 9 C px 172 0.723822 7 C s 228 0.719540 9 C py 249 0.615598 10 N s 149 0.581630 6 C s 307 -0.483124 12 O s 255 0.475719 10 N py Vector 417 Occ=0.000000D+00 E= 3.584991D+01 MO Center= -7.2D-01, -2.4D+00, -6.9D-01, r^2= 2.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 -2.298560 2 N s 28 2.146181 2 N s 41 -0.908624 2 N s 93 -0.846993 4 C py 118 0.722473 5 C s 33 0.628923 2 N s 149 0.620269 6 C s 37 -0.508258 2 N s 92 -0.507429 4 C px 91 0.494785 4 C s Vector 418 Occ=0.000000D+00 E= 5.022707D+01 MO Center= -1.0D+00, 1.9D+00, 6.0D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.825204 10 N s 272 1.594204 11 O s 271 -1.527143 11 O s 299 1.432835 12 O s 298 -1.372573 12 O s 284 -0.868094 11 O s 56 0.589060 3 O s 311 -0.586601 12 O s 55 -0.564447 3 O s 41 0.512979 2 N s Vector 419 Occ=0.000000D+00 E= 5.024357D+01 MO Center= -1.0D+00, -2.4D+00, -6.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.981495 2 N s 2 1.571968 1 O s 56 1.553605 3 O s 1 -1.505770 1 O s 55 -1.488091 3 O s 14 -0.823602 1 O s 257 -0.812989 10 N s 68 -0.725072 3 O s 299 -0.600978 12 O s 97 0.578825 4 C py Vector 420 Occ=0.000000D+00 E= 5.026372D+01 MO Center= 2.0D+00, 1.9D+00, 1.0D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 -2.263770 8 O s 190 2.163915 8 O s 199 -1.040313 8 O s 145 0.763351 6 C s 118 -0.752144 5 C s 173 0.751619 7 C px 174 0.740024 7 C py 334 -0.599470 13 C s 226 0.577294 9 C s 272 -0.551420 11 O s Vector 421 Occ=0.000000D+00 E= 5.032471D+01 MO Center= -6.6D-01, 1.1D+00, -6.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 353 -1.883766 14 O s 352 1.801228 14 O s 299 -1.197325 12 O s 298 1.144309 12 O s 361 -0.794839 14 O s 334 0.628266 13 C s 272 0.547606 11 O s 271 -0.523365 11 O s 311 0.493938 12 O s 284 -0.453285 11 O s Vector 422 Occ=0.000000D+00 E= 5.034640D+01 MO Center= -9.7D-01, 1.8D+00, 3.9D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 272 -1.448190 11 O s 271 1.383338 11 O s 353 -1.298435 14 O s 299 1.287523 12 O s 352 1.240904 14 O s 298 -1.229875 12 O s 361 -0.575709 14 O s 280 -0.566552 11 O s 311 -0.547120 12 O s 334 0.487302 13 C s Vector 423 Occ=0.000000D+00 E= 5.035888D+01 MO Center= -1.0D+00, -2.9D+00, -8.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 -1.668590 1 O s 56 1.648057 3 O s 1 1.593956 1 O s 55 -1.574250 3 O s 14 0.736661 1 O s 68 -0.701080 3 O s 10 -0.652118 1 O s 64 0.653178 3 O s 38 0.574407 2 N px 42 -0.571585 2 N px center of mass -------------- x = -0.04521591 y = 0.01002800 z = 0.00305866 moments of inertia (a.u.) ------------------ 3463.354442481736 -191.411470594185 -405.561863114072 -191.411470594185 1877.257678418696 -877.580960542727 -405.561863114072 -877.580960542727 4049.801279222754 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -52.000000 -52.000000 103.000000 1 1 0 0 2.052242 1.006931 1.006931 0.038380 1 0 1 0 0.468828 -0.085740 -0.085740 0.640307 1 0 0 1 0.610124 0.049230 0.049230 0.511665 2 2 0 0 -62.660971 -363.587186 -363.587186 664.513401 2 1 1 0 -1.808339 -46.378894 -46.378894 90.949450 2 1 0 1 0.792962 -108.895266 -108.895266 218.583494 2 0 2 0 -92.864336 -759.871155 -759.871155 1426.877973 2 0 1 1 -11.692102 -225.077196 -225.077196 438.462289 2 0 0 2 -69.110025 -200.878259 -200.878259 332.646493 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 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: 428 number of shells: 184 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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: 911 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=pbe0 formula=C6H5N2O6 charge=-1 mult=1 charge = -1.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.310839 -6.729304 -1.681598 -0.008007 -0.002317 -0.002871 2 N -1.366939 -4.666748 -1.321815 0.009063 0.011709 0.001878 3 O -3.688880 -4.493804 -1.471119 0.001670 -0.007446 0.000663 4 C 0.038734 -2.520510 -0.712181 -0.010260 -0.008419 -0.006002 5 C 2.523170 -2.779788 0.045428 0.007593 0.010066 0.008549 6 C 3.963540 -0.760303 0.855670 0.005281 -0.013860 -0.000915 7 C 2.796233 1.626922 1.186591 -0.003149 0.006271 0.000718 8 O 4.221232 3.560764 2.102813 0.004463 0.001772 -0.000605 9 C 0.274537 1.969045 0.529777 -0.003258 0.001309 -0.012790 10 N -1.208541 3.990671 1.438552 -0.000776 0.002082 0.004868 11 O -3.148388 4.527056 0.228817 0.001738 0.003773 0.003301 12 O -0.672749 5.094762 3.399893 -0.008483 -0.005443 -0.004782 13 C -1.213219 -0.002137 -0.846048 0.004023 -0.001501 0.005801 14 O -1.586371 0.656771 -3.463497 0.002764 -0.002155 0.001662 15 H 3.271484 -4.690031 -0.030203 -0.002184 -0.003102 -0.000610 16 H 5.954865 -0.947516 1.291094 -0.000275 0.001832 0.000040 17 H 5.845674 2.880943 2.555802 0.003655 -0.000220 0.001529 18 H -3.088713 -0.083878 0.018202 0.000032 0.002182 0.000398 19 H -2.726563 2.084010 -3.418279 -0.003893 0.003469 -0.000833 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.02 | 23.05 | ---------------------------------------- | WALL | 0.02 | 24.99 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 3 -791.76048667 -4.5D-03 0.00936 0.00271 0.09877 0.36657 600.0 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 1.24091 -0.00113 2 Stretch 2 3 1.23465 -0.00226 3 Stretch 2 4 1.39545 -0.00296 4 Stretch 4 5 1.38131 0.00749 5 Stretch 4 13 1.48994 0.00280 6 Stretch 5 6 1.38089 -0.00338 7 Stretch 5 15 1.08639 0.00211 8 Stretch 6 7 1.41706 0.00857 9 Stretch 6 16 1.08320 -0.00043 10 Stretch 7 8 1.36049 0.00600 11 Stretch 7 9 1.39078 0.00936 12 Stretch 8 17 0.96220 0.00373 13 Stretch 9 10 1.41126 0.00565 14 Stretch 9 13 1.49598 -0.00290 15 Stretch 10 11 1.24263 -0.00228 16 Stretch 10 12 1.22433 -0.00861 17 Stretch 13 14 1.44189 -0.00033 18 Stretch 13 18 1.09363 0.00005 19 Stretch 14 19 0.96698 0.00512 20 Bend 1 2 3 120.23718 -0.00644 21 Bend 1 2 4 120.74807 0.00424 22 Bend 2 4 5 119.57795 0.00045 23 Bend 2 4 13 118.68270 -0.00009 24 Bend 3 2 4 119.00956 0.00219 25 Bend 4 5 6 122.58886 0.00187 26 Bend 4 5 15 115.38241 -0.00265 27 Bend 4 13 9 111.50139 0.00235 28 Bend 4 13 14 108.83595 -0.00017 29 Bend 4 13 18 110.38102 -0.00025 30 Bend 5 4 13 121.72587 -0.00036 31 Bend 5 6 7 119.18715 -0.00140 32 Bend 5 6 16 122.15691 0.00166 33 Bend 6 5 15 122.02814 0.00078 34 Bend 6 7 8 118.22777 -0.00215 35 Bend 6 7 9 120.22579 -0.00189 36 Bend 7 6 16 118.64032 -0.00026 37 Bend 7 8 17 107.62185 0.00129 38 Bend 7 9 10 123.16754 0.00356 39 Bend 7 9 13 122.39833 -0.00047 40 Bend 8 7 9 121.53062 0.00404 41 Bend 9 10 11 117.19346 0.00209 42 Bend 9 10 12 121.45540 0.00139 43 Bend 9 13 14 111.77488 -0.00098 44 Bend 9 13 18 107.55651 -0.00116 45 Bend 10 9 13 113.68707 -0.00333 46 Bend 11 10 12 121.26682 -0.00358 47 Bend 13 14 19 104.51038 0.00089 48 Bend 14 13 18 106.67834 0.00010 49 Torsion 1 2 4 5 -14.42925 -0.00098 50 Torsion 1 2 4 13 166.88292 -0.00076 51 Torsion 2 4 5 6 -175.04046 -0.00071 52 Torsion 2 4 5 15 4.68527 -0.00043 53 Torsion 2 4 13 9 164.00091 -0.00009 54 Torsion 2 4 13 14 -72.24352 0.00013 55 Torsion 2 4 13 18 44.51458 0.00001 56 Torsion 3 2 4 5 164.74351 -0.00125 57 Torsion 3 2 4 13 -13.94432 -0.00103 58 Torsion 4 5 6 7 6.91183 -0.00005 59 Torsion 4 5 6 16 -174.54653 0.00015 60 Torsion 4 13 9 7 16.98137 -0.00031 61 Torsion 4 13 9 10 -153.40105 0.00090 62 Torsion 4 13 14 19 167.34177 -0.00113 63 Torsion 5 4 13 9 -14.65743 0.00012 64 Torsion 5 4 13 14 109.09814 0.00034 65 Torsion 5 4 13 18 -134.14376 0.00022 66 Torsion 5 6 7 8 176.86596 0.00004 67 Torsion 5 6 7 9 -4.55880 0.00012 68 Torsion 6 5 4 13 3.60615 -0.00093 69 Torsion 6 7 8 17 -5.99419 -0.00010 70 Torsion 6 7 9 10 161.24827 -0.00209 71 Torsion 6 7 9 13 -8.22031 -0.00005 72 Torsion 7 6 5 15 -172.79588 -0.00034 73 Torsion 7 9 10 11 160.32409 -0.00007 74 Torsion 7 9 10 12 -22.97482 -0.00211 75 Torsion 7 9 13 14 -105.09398 -0.00108 76 Torsion 7 9 13 18 138.12821 0.00005 77 Torsion 8 7 6 16 -1.72729 -0.00018 78 Torsion 8 7 9 10 -20.22449 -0.00209 79 Torsion 8 7 9 13 170.30692 -0.00006 80 Torsion 9 7 6 16 176.84795 -0.00010 81 Torsion 9 7 8 17 175.45011 -0.00010 82 Torsion 9 13 14 19 -69.06550 0.00107 83 Torsion 10 9 13 14 84.52359 0.00013 84 Torsion 10 9 13 18 -32.25422 0.00126 85 Torsion 11 10 9 13 -29.37781 -0.00174 86 Torsion 12 10 9 13 147.32328 -0.00378 87 Torsion 13 4 5 15 -176.66813 -0.00065 88 Torsion 15 5 6 16 5.74576 -0.00014 89 Torsion 18 13 14 19 48.24213 -0.00080 Restricting large step in mode 1 eval= 6.0D-03 step= 6.1D-01 new= 3.0D-01 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 27 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 27 5s4p2d O 6-311++G(2d,2p) 11 27 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 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: 428 number of shells: 184 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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: 911 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 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 9.13738E-07 Largest S eigenvalue : 9.05221E-06 !! The overlap matrix has 5 vectors deemed linearly dependent with eigenvalues: 9.14D-07 1.88D-06 2.24D-06 7.86D-06 9.05D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Time after variat. SCF: 604.3 Time prior to 1st pass: 604.4 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62248746 Stack Space remaining (MW): 62.26 62256420 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -791.7556522043 -1.72D+03 1.50D-03 3.77D-02 611.8 d= 0,ls=0.0,diis 2 -791.7629027049 -7.25D-03 1.99D-04 1.07D-03 619.7 d= 0,ls=0.0,diis 3 -791.7628886579 1.40D-05 9.65D-05 2.02D-03 627.5 d= 0,ls=0.0,diis 4 -791.7630616262 -1.73D-04 3.40D-05 2.68D-04 635.1 d= 0,ls=0.0,diis 5 -791.7630853331 -2.37D-05 1.22D-05 3.84D-05 642.5 d= 0,ls=0.0,diis 6 -791.7630889570 -3.62D-06 6.85D-06 2.81D-06 650.2 d= 0,ls=0.0,diis 7 -791.7630892715 -3.14D-07 2.26D-06 8.00D-07 657.9 Total DFT energy = -791.763089271471 One electron energy = -2941.180912370738 Coulomb energy = 1321.260823358868 Exchange-Corr. energy = -99.181738232248 Nuclear repulsion energy = 927.338737972647 Numeric. integr. density = 103.999965519539 Total iterative time = 53.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.913729D+01 MO Center= 2.2D+00, 1.9D+00, 1.1D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.551690 8 O s 191 0.469515 8 O s Vector 2 Occ=2.000000D+00 E=-1.908414D+01 MO Center= -1.7D+00, 2.4D+00, 1.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.551661 11 O s 272 0.469581 11 O s Vector 3 Occ=2.000000D+00 E=-1.908244D+01 MO Center= -2.8D-01, 2.8D+00, 1.8D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.551658 12 O s 299 0.469578 12 O s 257 -0.027558 10 N s Vector 4 Occ=2.000000D+00 E=-1.907504D+01 MO Center= -1.9D+00, -2.4D+00, -8.0D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.551669 3 O s 56 0.469585 3 O s 41 -0.025474 2 N s Vector 5 Occ=2.000000D+00 E=-1.907204D+01 MO Center= -1.4D-01, -3.6D+00, -8.7D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.551672 1 O s 2 0.469583 1 O s 41 -0.026613 2 N s Vector 6 Occ=2.000000D+00 E=-1.906459D+01 MO Center= -8.4D-01, 3.5D-01, -1.8D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 0.551691 14 O s 353 0.469536 14 O s Vector 7 Occ=2.000000D+00 E=-1.447007D+01 MO Center= -6.2D-01, 2.1D+00, 7.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 0.557909 10 N s 245 0.465549 10 N s Vector 8 Occ=2.000000D+00 E=-1.446180D+01 MO Center= -7.2D-01, -2.5D+00, -7.0D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.557908 2 N s 29 0.465537 2 N s Vector 9 Occ=2.000000D+00 E=-1.019024D+01 MO Center= 1.5D+00, 8.5D-01, 6.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.563381 7 C s 164 0.463093 7 C s 95 -0.026624 4 C s 149 0.026309 6 C s Vector 10 Occ=2.000000D+00 E=-1.015708D+01 MO Center= -6.5D-01, -1.2D-02, -4.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 0.563481 13 C s 326 0.463024 13 C s Vector 11 Occ=2.000000D+00 E=-1.012733D+01 MO Center= 1.3D-01, 1.0D+00, 3.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 0.563284 9 C s 218 0.463064 9 C s Vector 12 Occ=2.000000D+00 E=-1.012396D+01 MO Center= 4.3D-02, -1.3D+00, -3.7D-01, r^2= 6.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 0.557681 4 C s 83 0.458501 4 C s 109 0.079078 5 C s 110 0.065137 5 C s Vector 13 Occ=2.000000D+00 E=-1.012154D+01 MO Center= 1.3D+00, -1.5D+00, 2.0D-03, r^2= 6.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 0.557589 5 C s 110 0.458469 5 C s 82 -0.079211 4 C s 83 -0.065031 4 C s Vector 14 Occ=2.000000D+00 E=-1.010319D+01 MO Center= 2.1D+00, -4.0D-01, 4.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 0.563172 6 C s 137 0.463031 6 C s 149 0.031162 6 C s 95 -0.028372 4 C s Vector 15 Occ=2.000000D+00 E=-1.112803D+00 MO Center= -7.7D-01, 2.3D+00, 8.6D-01, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.402980 10 N s 303 0.265421 12 O s 276 0.256617 11 O s 257 0.206349 10 N s 307 0.202292 12 O s 280 0.193183 11 O s 253 0.160346 10 N s 245 -0.144073 10 N s 284 -0.101310 11 O s 299 -0.094603 12 O s Vector 16 Occ=2.000000D+00 E=-1.103202D+00 MO Center= -8.8D-01, -2.7D+00, -7.6D-01, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.404288 2 N s 60 0.264658 3 O s 6 0.255344 1 O s 41 0.215103 2 N s 64 0.198844 3 O s 10 0.195137 1 O s 37 0.158296 2 N s 29 -0.144601 2 N s 14 -0.101245 1 O s 68 -0.100119 3 O s Vector 17 Occ=2.000000D+00 E=-1.000562D+00 MO Center= 2.2D+00, 1.6D+00, 1.1D+00, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 0.503700 8 O s 199 0.422013 8 O s 191 -0.176878 8 O s 168 0.171668 7 C s 190 -0.109911 8 O s 399 0.089380 17 H s 173 -0.085171 7 C px 197 -0.079958 8 O py 226 -0.079554 9 C s 174 -0.078185 7 C py Vector 18 Occ=2.000000D+00 E=-9.317947D-01 MO Center= -8.3D-01, 2.1D+00, 5.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 303 -0.335792 12 O s 276 0.327450 11 O s 307 -0.284723 12 O s 280 0.281230 11 O s 357 0.173294 14 O s 361 0.148815 14 O s 252 -0.145666 10 N pz 250 -0.119845 10 N px 299 0.117568 12 O s 272 -0.114893 11 O s Vector 19 Occ=2.000000D+00 E=-9.210606D-01 MO Center= -8.8D-01, -2.0D+00, -8.1D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.325304 1 O s 60 -0.308283 3 O s 10 0.280413 1 O s 64 -0.266669 3 O s 357 -0.195108 14 O s 361 -0.166663 14 O s 34 0.152022 2 N px 2 -0.114143 1 O s 56 0.108080 3 O s 35 -0.104256 2 N py Vector 20 Occ=2.000000D+00 E=-9.147691D-01 MO Center= -9.0D-01, -9.4D-02, -1.2D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 357 0.420498 14 O s 361 0.355182 14 O s 60 -0.177202 3 O s 6 0.153795 1 O s 64 -0.153245 3 O s 353 -0.147876 14 O s 330 0.142941 13 C s 10 0.137959 1 O s 276 -0.121124 11 O s 280 -0.101302 11 O s Vector 21 Occ=2.000000D+00 E=-7.683496D-01 MO Center= 5.2D-01, -3.0D-01, 1.9D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.219898 4 C s 114 0.209159 5 C s 222 0.196775 9 C s 95 0.181590 4 C s 141 0.171773 6 C s 149 -0.165268 6 C s 168 0.163400 7 C s 41 -0.162490 2 N s 91 0.155146 4 C s 226 0.145390 9 C s Vector 22 Occ=2.000000D+00 E=-7.173533D-01 MO Center= -1.4D-02, 7.3D-02, 1.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 222 0.262202 9 C s 257 -0.228345 10 N s 87 -0.219945 4 C s 41 0.197060 2 N s 226 0.156412 9 C s 114 -0.144001 5 C s 253 0.138327 10 N s 168 0.128174 7 C s 280 -0.122580 11 O s 276 -0.120924 11 O s Vector 23 Occ=2.000000D+00 E=-6.781785D-01 MO Center= 7.2D-01, -4.4D-01, 1.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.284121 6 C s 145 0.161312 6 C s 87 -0.145595 4 C s 114 0.146229 5 C s 168 0.143884 7 C s 37 -0.134111 2 N s 41 0.123253 2 N s 33 -0.113931 2 N s 137 -0.112719 6 C s 60 0.110731 3 O s Vector 24 Occ=2.000000D+00 E=-5.899924D-01 MO Center= 3.6D-01, 4.5D-01, 2.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 0.231156 5 C s 249 0.204050 10 N s 253 0.201883 10 N s 168 -0.197458 7 C s 330 -0.190662 13 C s 280 -0.145724 11 O s 276 -0.142847 11 O s 307 -0.141201 12 O s 118 0.138790 5 C s 303 -0.132812 12 O s Vector 25 Occ=2.000000D+00 E=-5.883728D-01 MO Center= 1.7D-01, -3.0D-01, -1.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.260713 13 C s 168 -0.212246 7 C s 37 -0.189068 2 N s 33 -0.187773 2 N s 334 0.151193 13 C s 172 -0.146487 7 C s 10 0.139513 1 O s 6 0.134944 1 O s 64 0.124054 3 O s 89 0.122416 4 C py Vector 26 Occ=2.000000D+00 E=-5.292570D-01 MO Center= 1.2D+00, -1.0D-01, 3.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.229240 6 C s 145 0.214287 6 C s 114 -0.182753 5 C s 149 -0.172638 6 C s 118 -0.160049 5 C s 95 0.154548 4 C s 196 0.134582 8 O px 33 0.125515 2 N s 170 -0.122677 7 C py 64 -0.117345 3 O s Vector 27 Occ=2.000000D+00 E=-4.707569D-01 MO Center= 5.0D-01, 8.3D-01, 3.5D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 0.175149 8 O px 222 0.170155 9 C s 249 -0.159739 10 N s 253 -0.154878 10 N s 280 0.154652 11 O s 226 0.153261 9 C s 307 0.151806 12 O s 303 0.135523 12 O s 276 0.128764 11 O s 10 -0.127165 1 O s Vector 28 Occ=2.000000D+00 E=-4.557715D-01 MO Center= 3.4D-01, 8.4D-01, 5.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.200304 12 O s 303 0.167241 12 O s 249 -0.155868 10 N s 280 0.147273 11 O s 253 -0.133027 10 N s 196 -0.129938 8 O px 276 0.126137 11 O s 334 0.122014 13 C s 91 -0.109901 4 C s 87 -0.105688 4 C s Vector 29 Occ=2.000000D+00 E=-4.355786D-01 MO Center= -5.7D-01, -1.4D+00, -4.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.316635 6 C s 95 -0.271581 4 C s 64 0.237805 3 O s 10 0.214761 1 O s 60 0.201316 3 O s 6 0.179176 1 O s 33 -0.179663 2 N s 37 -0.164981 2 N s 61 -0.144651 3 O px 35 0.121575 2 N py Vector 30 Occ=2.000000D+00 E=-4.203278D-01 MO Center= -3.3D-01, 4.0D-01, 9.2D-03, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.159898 10 N px 280 0.128278 11 O s 10 0.118139 1 O s 340 -0.115352 13 C py 252 -0.105238 10 N pz 276 0.103308 11 O s 246 0.102233 10 N px 35 0.100727 2 N py 279 -0.099853 11 O pz 6 0.098426 1 O s Vector 31 Occ=2.000000D+00 E=-4.020002D-01 MO Center= -7.3D-01, 3.2D-01, 1.2D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.201514 2 N pz 252 -0.170071 10 N pz 251 0.167387 10 N py 277 0.135027 11 O px 32 0.127717 2 N pz 40 0.122220 2 N pz 280 -0.120988 11 O s 305 0.120695 12 O py 248 -0.108470 10 N pz 247 0.105932 10 N py Vector 32 Occ=2.000000D+00 E=-4.013613D-01 MO Center= 1.5D-01, 1.0D-01, 3.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.261969 6 C s 95 0.254822 4 C s 307 0.192867 12 O s 303 0.154915 12 O s 252 -0.149114 10 N pz 10 -0.130189 1 O s 169 0.128613 7 C px 178 -0.116341 7 C py 115 -0.113823 5 C px 36 -0.111057 2 N pz Vector 33 Occ=2.000000D+00 E=-3.949972D-01 MO Center= -3.9D-01, -2.7D-01, -1.2D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.173036 11 O s 250 0.164480 10 N px 276 0.127420 11 O s 87 0.123537 4 C s 64 -0.120066 3 O s 34 -0.113584 2 N px 332 -0.108074 13 C py 279 -0.106866 11 O pz 246 0.105278 10 N px 380 -0.103666 15 H s Vector 34 Occ=2.000000D+00 E=-3.853661D-01 MO Center= -6.0D-01, -2.4D-01, -1.8D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.193823 6 C s 10 0.181813 1 O s 280 -0.162845 11 O s 307 0.163534 12 O s 95 -0.159662 4 C s 64 -0.148785 3 O s 6 0.138415 1 O s 8 -0.120880 1 O py 276 -0.120395 11 O s 303 0.118444 12 O s Vector 35 Occ=2.000000D+00 E=-3.773535D-01 MO Center= -8.0D-01, 4.4D-02, -4.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.161304 2 N pz 359 -0.142214 14 O py 361 0.137948 14 O s 358 0.135623 14 O px 251 -0.131534 10 N py 306 0.131155 12 O pz 307 0.130437 12 O s 420 -0.126986 19 H s 333 -0.123396 13 C pz 334 -0.110349 13 C s Vector 36 Occ=2.000000D+00 E=-3.647488D-01 MO Center= 2.9D-01, -1.1D+00, -9.4D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.199475 3 O s 61 -0.173528 3 O px 34 0.163667 2 N px 199 0.151507 8 O s 116 0.147112 5 C py 197 0.144913 8 O py 60 0.137338 3 O s 380 -0.131901 15 H s 10 -0.130884 1 O s 57 -0.119671 3 O px Vector 37 Occ=2.000000D+00 E=-3.418471D-01 MO Center= 8.0D-01, 1.6D-01, 7.7D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 142 0.180373 6 C px 331 0.177897 13 C px 390 0.161652 16 H s 138 0.124000 6 C px 327 0.116986 13 C px 389 0.112444 16 H s 168 -0.104525 7 C s 410 -0.103987 18 H s 198 -0.102612 8 O pz 41 0.101393 2 N s Vector 38 Occ=2.000000D+00 E=-3.278590D-01 MO Center= 1.1D+00, 3.2D-01, 2.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.165728 8 O pz 202 0.143140 8 O pz 142 0.126746 6 C px 149 0.126167 6 C s 332 -0.123424 13 C py 95 -0.116729 4 C s 390 0.116121 16 H s 171 0.111055 7 C pz 194 0.110575 8 O pz 116 -0.106775 5 C py Vector 39 Occ=2.000000D+00 E=-3.101327D-01 MO Center= 1.0D+00, 7.9D-01, 3.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.382797 6 C s 95 -0.343860 4 C s 198 0.214201 8 O pz 202 0.189764 8 O pz 171 0.155601 7 C pz 233 -0.145659 9 C pz 194 0.142858 8 O pz 196 -0.138281 8 O px 332 0.127739 13 C py 200 -0.115718 8 O px Vector 40 Occ=2.000000D+00 E=-2.940054D-01 MO Center= 1.3D+00, 3.6D-01, 3.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 197 0.234767 8 O py 201 0.183745 8 O py 199 0.164238 8 O s 193 0.159022 8 O py 115 -0.151696 5 C px 149 0.139912 6 C s 95 -0.132248 4 C s 143 0.115976 6 C py 88 0.114680 4 C px 360 0.106718 14 O pz Vector 41 Occ=2.000000D+00 E=-2.681809D-01 MO Center= 8.0D-01, 1.7D-01, -1.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.287771 6 C s 95 -0.261147 4 C s 360 -0.181815 14 O pz 197 0.152483 8 O py 364 -0.152154 14 O pz 361 0.146812 14 O s 170 -0.140976 7 C py 199 0.131716 8 O s 116 -0.129622 5 C py 201 0.125492 8 O py Vector 42 Occ=2.000000D+00 E=-2.387089D-01 MO Center= -2.4D-01, -1.5D-02, -6.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 361 0.206441 14 O s 95 -0.178122 4 C s 149 0.177031 6 C s 359 -0.166977 14 O py 360 -0.140479 14 O pz 363 -0.138016 14 O py 357 0.134685 14 O s 257 0.128280 10 N s 420 -0.126028 19 H s 364 -0.120565 14 O pz Vector 43 Occ=2.000000D+00 E=-2.145631D-01 MO Center= 1.0D+00, -5.1D-01, 7.2D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.212902 5 C pz 144 0.178905 6 C pz 198 -0.161292 8 O pz 121 0.156501 5 C pz 202 -0.147662 8 O pz 148 0.138559 6 C pz 113 0.133221 5 C pz 90 0.119915 4 C pz 149 -0.115930 6 C s 140 0.112891 6 C pz Vector 44 Occ=2.000000D+00 E=-1.871048D-01 MO Center= -8.6D-01, 1.9D+00, 4.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 0.307647 10 N s 278 0.258140 11 O py 282 0.241785 11 O py 274 0.177180 11 O py 304 -0.166023 12 O px 284 -0.161857 11 O s 308 -0.158662 12 O px 305 0.138284 12 O py 231 0.125540 9 C px 358 -0.120843 14 O px Vector 45 Occ=2.000000D+00 E=-1.832118D-01 MO Center= -9.4D-01, 4.2D-01, 1.9D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.238294 2 N s 305 0.172303 12 O py 278 -0.157637 11 O py 309 0.157900 12 O py 62 -0.155056 3 O py 66 -0.146807 3 O py 282 -0.147477 11 O py 277 -0.141390 11 O px 279 0.139835 11 O pz 306 -0.138598 12 O pz Vector 46 Occ=2.000000D+00 E=-1.794539D-01 MO Center= -8.6D-01, -5.1D-01, -1.6D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.203740 2 N s 149 -0.198718 6 C s 95 0.194395 4 C s 62 -0.177377 3 O py 66 -0.168164 3 O py 279 -0.154819 11 O pz 7 -0.147974 1 O px 11 -0.147099 1 O px 283 -0.142020 11 O pz 8 -0.134272 1 O py Vector 47 Occ=2.000000D+00 E=-1.753490D-01 MO Center= -9.9D-01, -2.3D+00, -8.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.312619 6 C s 63 -0.282819 3 O pz 95 -0.277416 4 C s 9 0.271386 1 O pz 67 -0.257985 3 O pz 13 0.248974 1 O pz 59 -0.190276 3 O pz 5 0.182368 1 O pz 41 0.160675 2 N s 231 -0.124173 9 C px Vector 48 Occ=2.000000D+00 E=-1.639341D-01 MO Center= -7.2D-01, 2.1D+00, 9.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 0.297348 12 O px 308 0.270123 12 O px 300 0.202110 12 O px 279 0.189143 11 O pz 278 0.180985 11 O py 282 0.181287 11 O py 283 0.170180 11 O pz 309 -0.148628 12 O py 305 -0.144006 12 O py 275 0.130222 11 O pz Vector 49 Occ=2.000000D+00 E=-1.634009D-01 MO Center= -8.5D-01, -3.5D-01, -9.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 0.239865 14 O px 362 0.223059 14 O px 149 0.220148 6 C s 95 -0.197747 4 C s 359 0.186325 14 O py 363 0.180852 14 O py 62 0.177625 3 O py 354 0.162160 14 O px 66 0.159883 3 O py 355 0.125811 14 O py Vector 50 Occ=2.000000D+00 E=-1.514443D-01 MO Center= -8.5D-01, -2.1D+00, -7.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.309965 6 C s 7 0.273222 1 O px 62 -0.262677 3 O py 95 -0.258953 4 C s 11 0.251193 1 O px 66 -0.250575 3 O py 3 0.186771 1 O px 58 -0.178548 3 O py 68 -0.125978 3 O s 358 0.121971 14 O px Vector 51 Occ=2.000000D+00 E=-1.323992D-01 MO Center= 4.5D-01, 2.4D-01, 1.5D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 0.196301 9 C pz 257 -0.168887 10 N s 198 -0.159454 8 O pz 171 0.154362 7 C pz 202 -0.152323 8 O pz 90 -0.148228 4 C pz 175 0.139693 7 C pz 229 0.124244 9 C pz 221 0.122751 9 C pz 94 -0.121574 4 C pz Vector 52 Occ=2.000000D+00 E=-7.731808D-02 MO Center= 3.8D-01, -3.0D-01, 3.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 148 -0.217729 6 C pz 144 -0.205421 6 C pz 94 0.201674 4 C pz 90 0.198508 4 C pz 225 0.163582 9 C pz 229 0.146024 9 C pz 152 -0.136455 6 C pz 95 0.133479 4 C s 140 -0.131426 6 C pz 149 -0.128460 6 C s Vector 53 Occ=0.000000D+00 E= 4.697635D-02 MO Center= -1.7D-03, -5.2D-02, 2.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 260 0.246925 10 N pz 125 0.235227 5 C pz 233 -0.229016 9 C pz 95 -0.223763 4 C s 149 0.223736 6 C s 175 -0.221116 7 C pz 341 0.201845 13 C pz 40 -0.196724 2 N pz 121 0.196679 5 C pz 36 -0.177189 2 N pz Vector 54 Occ=0.000000D+00 E= 8.094181D-02 MO Center= 4.3D+00, 5.4D-01, 1.4D+00, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 -3.878836 16 H s 95 3.614273 4 C s 150 3.457449 6 C px 149 -2.149148 6 C s 231 1.678652 9 C px 176 1.390468 7 C s 96 1.368407 4 C px 230 1.373822 9 C s 402 -1.354123 17 H s 177 0.984160 7 C px Vector 55 Occ=0.000000D+00 E= 8.901174D-02 MO Center= -1.7D-01, -1.6D-01, 4.6D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.150953 6 C s 392 -0.950296 16 H s 340 -0.660525 13 C py 95 -0.551683 4 C s 150 0.533758 6 C px 152 0.476322 6 C pz 177 -0.463690 7 C px 412 -0.446742 18 H s 422 0.430397 19 H s 257 0.374400 10 N s Vector 56 Occ=0.000000D+00 E= 1.106518D-01 MO Center= 3.5D+00, -1.3D+00, 7.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 3.898693 15 H s 392 3.744629 16 H s 124 3.068644 5 C py 149 -2.698274 6 C s 150 -2.600400 6 C px 402 -2.495922 17 H s 177 2.403528 7 C px 122 -1.827484 5 C s 340 1.462100 13 C py 178 1.263737 7 C py Vector 57 Occ=0.000000D+00 E= 1.249591D-01 MO Center= -1.8D+00, 9.1D-01, -1.1D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 3.530548 18 H s 392 -2.585897 16 H s 339 2.498667 13 C px 422 2.243757 19 H s 338 -1.971237 13 C s 150 1.921680 6 C px 95 -1.615847 4 C s 340 -1.586363 13 C py 233 1.432279 9 C pz 231 1.385237 9 C px Vector 58 Occ=0.000000D+00 E= 1.373836D-01 MO Center= 1.7D+00, -8.2D-01, 9.0D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 6.924886 16 H s 382 -6.045115 15 H s 124 -4.567891 5 C py 150 -4.514980 6 C px 123 2.235705 5 C px 402 -2.066602 17 H s 412 -2.033752 18 H s 340 -1.832788 13 C py 149 -1.813948 6 C s 422 1.822897 19 H s Vector 59 Occ=0.000000D+00 E= 1.465027D-01 MO Center= -1.8D-01, -5.6D-01, 6.1D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 5.581405 18 H s 382 -4.848542 15 H s 339 3.685131 13 C px 392 3.504483 16 H s 124 -3.287353 5 C py 341 -2.191620 13 C pz 150 -1.987370 6 C px 123 1.701343 5 C px 98 1.527520 4 C pz 402 -1.494663 17 H s Vector 60 Occ=0.000000D+00 E= 1.621185D-01 MO Center= 8.0D-01, 3.8D-01, -5.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 4.718110 10 N s 231 3.716440 9 C px 150 3.629373 6 C px 392 -3.247042 16 H s 177 -2.684571 7 C px 41 2.268218 2 N s 402 2.219538 17 H s 232 -2.193324 9 C py 96 2.115126 4 C px 339 -1.700731 13 C px Vector 61 Occ=0.000000D+00 E= 1.711689D-01 MO Center= 3.9D-01, -2.4D-02, -2.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 231 5.466540 9 C px 257 5.326694 10 N s 149 -4.541427 6 C s 150 3.965203 6 C px 178 -3.147651 7 C py 392 -2.885766 16 H s 338 -2.507549 13 C s 41 2.449206 2 N s 177 -2.278969 7 C px 96 2.101983 4 C px Vector 62 Occ=0.000000D+00 E= 1.740379D-01 MO Center= 8.2D-01, 9.9D-02, -7.0D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.352775 4 C py 41 2.706941 2 N s 232 2.146357 9 C py 341 1.515689 13 C pz 340 -1.405146 13 C py 233 -1.311553 9 C pz 412 -1.304482 18 H s 422 1.258842 19 H s 260 1.244048 10 N pz 311 -1.113564 12 O s Vector 63 Occ=0.000000D+00 E= 1.799711D-01 MO Center= 1.3D+00, 3.6D-01, 8.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 4.369405 2 N s 232 3.807780 9 C py 97 2.511490 4 C py 150 -2.211726 6 C px 402 2.201012 17 H s 203 2.181956 8 O s 177 -2.118962 7 C px 338 -1.930347 13 C s 149 -1.911164 6 C s 257 -1.789376 10 N s Vector 64 Occ=0.000000D+00 E= 1.851121D-01 MO Center= 2.6D+00, -1.2D-01, 5.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -21.761575 6 C s 95 20.711460 4 C s 150 10.893752 6 C px 392 -7.879794 16 H s 231 7.812762 9 C px 96 7.666983 4 C px 97 7.227184 4 C py 41 5.999552 2 N s 178 -5.788270 7 C py 177 5.610788 7 C px Vector 65 Occ=0.000000D+00 E= 1.982350D-01 MO Center= 1.2D+00, -1.1D+00, -1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.870384 6 C s 95 -2.741130 4 C s 97 -1.916597 4 C py 41 -1.905241 2 N s 232 -1.830310 9 C py 125 -1.797462 5 C pz 177 -1.725933 7 C px 257 1.604030 10 N s 178 1.280581 7 C py 392 -1.239263 16 H s Vector 66 Occ=0.000000D+00 E= 2.056751D-01 MO Center= 1.0D+00, -2.1D-01, 2.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 5.239143 9 C py 257 -4.941445 10 N s 149 -2.938035 6 C s 178 -2.731238 7 C py 95 2.607525 4 C s 179 -2.330495 7 C pz 14 -2.051595 1 O s 341 1.932453 13 C pz 231 -1.795663 9 C px 392 1.780585 16 H s Vector 67 Occ=0.000000D+00 E= 2.110043D-01 MO Center= 8.5D-01, 7.2D-01, 3.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.005213 6 C s 177 -5.480008 7 C px 150 5.009120 6 C px 392 -4.230010 16 H s 124 -3.016694 5 C py 382 -2.760654 15 H s 338 2.649143 13 C s 122 2.385289 5 C s 230 2.051102 9 C s 259 1.991076 10 N py Vector 68 Occ=0.000000D+00 E= 2.121459D-01 MO Center= 1.4D+00, -3.9D-01, 1.0D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 4.999928 13 C py 392 4.366391 16 H s 150 -4.134406 6 C px 149 -3.857009 6 C s 382 3.706309 15 H s 124 3.301784 5 C py 177 3.081555 7 C px 97 -2.841061 4 C py 231 -2.534953 9 C px 179 2.309963 7 C pz Vector 69 Occ=0.000000D+00 E= 2.194143D-01 MO Center= 9.0D-01, -8.8D-02, 5.9D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -18.706802 6 C s 95 18.574464 4 C s 178 -9.986619 7 C py 230 6.990438 9 C s 257 -5.771242 10 N s 41 -5.396005 2 N s 150 4.502277 6 C px 392 -4.371627 16 H s 176 4.291008 7 C s 123 4.255188 5 C px Vector 70 Occ=0.000000D+00 E= 2.307880D-01 MO Center= -6.3D-01, 4.4D-01, -2.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.803551 4 C s 339 -6.696062 13 C px 149 -5.982826 6 C s 412 -4.644960 18 H s 340 3.522983 13 C py 178 -3.433619 7 C py 230 3.175197 9 C s 233 -2.774556 9 C pz 176 2.339597 7 C s 257 -2.337276 10 N s Vector 71 Occ=0.000000D+00 E= 2.333966D-01 MO Center= 2.0D-01, -4.0D-01, -6.6D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 4.833096 9 C pz 339 4.451244 13 C px 179 -4.357447 7 C pz 412 3.918594 18 H s 257 -3.824452 10 N s 231 -3.005096 9 C px 232 2.972377 9 C py 178 -2.897611 7 C py 341 -2.659616 13 C pz 124 -2.379601 5 C py Vector 72 Occ=0.000000D+00 E= 2.426860D-01 MO Center= -1.3D-01, 5.4D-01, -2.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -6.119935 10 N s 232 5.632884 9 C py 412 5.571912 18 H s 339 5.528433 13 C px 284 4.172137 11 O s 149 -3.911746 6 C s 178 -3.821226 7 C py 233 -3.658002 9 C pz 179 3.005035 7 C pz 98 2.857922 4 C pz Vector 73 Occ=0.000000D+00 E= 2.458539D-01 MO Center= 8.7D-02, -5.0D-01, 2.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.259163 6 C s 95 -9.150522 4 C s 123 -6.878811 5 C px 232 -6.891337 9 C py 97 -6.544001 4 C py 178 6.128813 7 C py 124 5.812757 5 C py 150 5.651122 6 C px 257 5.405971 10 N s 392 -5.331110 16 H s Vector 74 Occ=0.000000D+00 E= 2.496208D-01 MO Center= 6.6D-01, -2.5D-01, 3.4D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 40.381885 6 C s 95 -34.106880 4 C s 177 -12.379558 7 C px 178 11.818880 7 C py 231 -10.001242 9 C px 123 -9.005521 5 C px 176 -7.990303 7 C s 230 -7.995138 9 C s 257 -6.597650 10 N s 122 5.955004 5 C s Vector 75 Occ=0.000000D+00 E= 2.531894D-01 MO Center= 1.2D+00, -8.3D-01, 2.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.023075 4 C s 149 -13.024284 6 C s 124 9.163233 5 C py 41 -8.568922 2 N s 340 6.969569 13 C py 151 -6.670270 6 C py 382 5.803421 15 H s 150 4.558937 6 C px 230 4.104610 9 C s 97 -3.966829 4 C py Vector 76 Occ=0.000000D+00 E= 2.576351D-01 MO Center= -1.4D-01, -3.6D-01, 1.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -5.971983 10 N s 41 5.792388 2 N s 311 5.256181 12 O s 341 4.739511 13 C pz 14 -4.317132 1 O s 95 -3.716777 4 C s 98 -3.657472 4 C pz 149 3.524266 6 C s 260 -3.306311 10 N pz 365 2.964219 14 O s Vector 77 Occ=0.000000D+00 E= 2.634620D-01 MO Center= 2.4D-01, -2.0D-01, -6.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 177 -9.980638 7 C px 340 -9.337460 13 C py 149 9.242854 6 C s 95 -7.105026 4 C s 150 6.971151 6 C px 232 6.441816 9 C py 123 -5.817164 5 C px 392 -5.513474 16 H s 339 -4.930652 13 C px 231 4.821442 9 C px Vector 78 Occ=0.000000D+00 E= 2.680807D-01 MO Center= 1.3D-01, -6.1D-01, 4.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 26.267470 6 C s 95 -22.947412 4 C s 233 -12.490845 9 C pz 178 9.591246 7 C py 98 -8.617675 4 C pz 341 8.497831 13 C pz 179 7.679357 7 C pz 230 -7.106922 9 C s 232 -6.476472 9 C py 124 -5.701079 5 C py Vector 79 Occ=0.000000D+00 E= 2.709138D-01 MO Center= 1.6D+00, -1.2D+00, -3.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -22.600912 6 C s 95 21.416995 4 C s 178 -8.942775 7 C py 125 7.354783 5 C pz 150 6.882469 6 C px 382 6.341117 15 H s 124 5.633111 5 C py 230 5.616727 9 C s 231 5.599350 9 C px 232 5.622968 9 C py Vector 80 Occ=0.000000D+00 E= 2.843791D-01 MO Center= 1.1D-01, 2.0D-01, 2.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 177 6.469706 7 C px 149 -5.091917 6 C s 95 4.734207 4 C s 311 -4.538489 12 O s 150 -4.143938 6 C px 341 4.080493 13 C pz 260 3.990609 10 N pz 96 -3.883315 4 C px 123 3.780433 5 C px 124 3.679959 5 C py Vector 81 Occ=0.000000D+00 E= 2.887600D-01 MO Center= 8.4D-01, 4.2D-01, 4.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 8.656521 6 C px 41 6.396529 2 N s 178 -6.397022 7 C py 392 -6.359374 16 H s 231 5.264497 9 C px 95 5.146954 4 C s 149 -4.881187 6 C s 96 4.626218 4 C px 177 -4.439221 7 C px 311 -4.410477 12 O s Vector 82 Occ=0.000000D+00 E= 2.975952D-01 MO Center= -7.9D-01, -3.5D-01, -5.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -16.917645 6 C s 95 15.871889 4 C s 340 11.638817 13 C py 42 -9.907617 2 N px 68 -8.299838 3 O s 257 -7.886970 10 N s 14 7.359532 1 O s 284 7.335765 11 O s 96 6.834887 4 C px 341 6.804586 13 C pz Vector 83 Occ=0.000000D+00 E= 3.063888D-01 MO Center= -3.1D-01, -2.3D-01, 4.5D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 76.041241 6 C s 95 -65.932804 4 C s 178 25.343686 7 C py 231 -20.214652 9 C px 177 -18.782343 7 C px 230 -17.472173 9 C s 123 -14.259548 5 C px 176 -14.275043 7 C s 232 -13.440364 9 C py 122 12.739184 5 C s Vector 84 Occ=0.000000D+00 E= 3.135227D-01 MO Center= 4.8D-01, 3.6D-01, 3.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 16.102776 10 N s 231 11.173676 9 C px 149 -8.513870 6 C s 232 -8.366398 9 C py 150 6.886243 6 C px 95 5.681982 4 C s 284 -4.383555 11 O s 341 3.995376 13 C pz 311 -3.778022 12 O s 233 -3.320976 9 C pz Vector 85 Occ=0.000000D+00 E= 3.185868D-01 MO Center= 5.5D-01, -3.6D-02, -1.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 21.423591 6 C s 95 -15.340614 4 C s 231 -8.309519 9 C px 96 -6.790289 4 C px 41 -6.515053 2 N s 340 -5.144802 13 C py 233 -4.206478 9 C pz 338 4.058032 13 C s 122 3.923603 5 C s 151 3.839046 6 C py Vector 86 Occ=0.000000D+00 E= 3.322895D-01 MO Center= 1.5D-01, -1.1D+00, -2.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 19.849091 2 N s 97 15.231215 4 C py 14 -6.986044 1 O s 340 -5.994489 13 C py 124 -5.790849 5 C py 96 5.471954 4 C px 43 -4.681699 2 N py 98 3.550958 4 C pz 177 3.193604 7 C px 149 -3.059140 6 C s Vector 87 Occ=0.000000D+00 E= 3.350155D-01 MO Center= -3.9D-01, -3.3D-01, 2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.123102 10 N s 412 3.431281 18 H s 122 -3.252889 5 C s 338 -2.847895 13 C s 339 2.738204 13 C px 231 2.678050 9 C px 230 -2.609916 9 C s 95 -2.473952 4 C s 232 -2.412622 9 C py 149 -2.102518 6 C s Vector 88 Occ=0.000000D+00 E= 3.418363D-01 MO Center= 2.7D-01, -4.6D-01, -3.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 27.693040 6 C s 95 -24.812985 4 C s 97 -12.031702 4 C py 257 11.101894 10 N s 232 -10.847552 9 C py 41 -9.311967 2 N s 178 8.351819 7 C py 96 -7.376463 4 C px 150 -7.225658 6 C px 177 -6.655421 7 C px Vector 89 Occ=0.000000D+00 E= 3.490478D-01 MO Center= 4.2D-01, 4.3D-02, 2.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -8.794010 6 C s 95 8.369404 4 C s 150 7.407381 6 C px 231 5.192607 9 C px 124 -5.151166 5 C py 178 -4.802408 7 C py 96 4.346359 4 C px 42 -4.207363 2 N px 392 -3.686309 16 H s 257 3.646493 10 N s Vector 90 Occ=0.000000D+00 E= 3.517500D-01 MO Center= -3.1D-01, 1.4D-01, -2.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 13.414050 10 N s 95 -10.218938 4 C s 149 9.584680 6 C s 232 -6.082908 9 C py 230 -4.186023 9 C s 340 -4.048809 13 C py 41 -3.997529 2 N s 178 3.336420 7 C py 311 -2.830431 12 O s 233 -2.557899 9 C pz Vector 91 Occ=0.000000D+00 E= 3.596811D-01 MO Center= -3.7D-01, 4.8D-01, -4.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -17.119650 6 C s 95 16.583958 4 C s 340 9.863846 13 C py 41 -4.962977 2 N s 231 4.942759 9 C px 230 4.541214 9 C s 176 4.464710 7 C s 42 -4.353472 2 N px 178 -4.355666 7 C py 177 4.067049 7 C px Vector 92 Occ=0.000000D+00 E= 3.676535D-01 MO Center= -1.9D-01, -7.9D-01, -4.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 22.195904 6 C s 95 -18.659806 4 C s 41 -12.652748 2 N s 97 -9.397080 4 C py 96 -9.103985 4 C px 150 -8.884233 6 C px 98 -7.618492 4 C pz 231 -6.932698 9 C px 178 6.255525 7 C py 68 5.891933 3 O s Vector 93 Occ=0.000000D+00 E= 3.702980D-01 MO Center= -2.0D-01, 1.0D+00, 3.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -10.777730 10 N s 149 9.848203 6 C s 231 -7.523659 9 C px 232 5.866190 9 C py 95 -5.668879 4 C s 284 4.969249 11 O s 179 -3.618312 7 C pz 258 3.519107 10 N px 341 -3.384055 13 C pz 151 3.312710 6 C py Vector 94 Occ=0.000000D+00 E= 3.790498D-01 MO Center= 2.9D-01, 3.1D-01, -3.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 15.583736 6 C s 95 -11.913968 4 C s 177 -11.223322 7 C px 340 -7.282304 13 C py 257 -6.710535 10 N s 123 -5.634184 5 C px 150 5.282304 6 C px 41 -4.238288 2 N s 258 -4.197515 10 N px 178 3.976760 7 C py Vector 95 Occ=0.000000D+00 E= 3.826050D-01 MO Center= 2.9D-02, 9.0D-01, 4.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 15.241606 6 C s 95 -9.854467 4 C s 178 6.678114 7 C py 257 -6.700686 10 N s 231 -6.477562 9 C px 122 4.190004 5 C s 177 -4.196376 7 C px 311 3.975023 12 O s 341 -3.593153 13 C pz 338 3.444818 13 C s Vector 96 Occ=0.000000D+00 E= 3.842981D-01 MO Center= 6.1D-01, 7.2D-01, 1.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.616735 4 C s 149 -15.843688 6 C s 340 7.626734 13 C py 177 7.096091 7 C px 150 5.009546 6 C px 41 -4.901643 2 N s 230 4.922687 9 C s 178 -4.854070 7 C py 124 3.637637 5 C py 176 3.323432 7 C s Vector 97 Occ=0.000000D+00 E= 3.920634D-01 MO Center= 1.0D-01, -5.9D-01, 1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 5.885597 2 N s 341 3.710812 13 C pz 98 -3.309254 4 C pz 177 -3.103400 7 C px 340 3.073032 13 C py 260 3.024770 10 N pz 149 2.907676 6 C s 178 -2.903758 7 C py 95 -2.878920 4 C s 124 2.854187 5 C py Vector 98 Occ=0.000000D+00 E= 3.997129D-01 MO Center= 4.6D-01, -4.5D-01, 1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 7.382880 6 C px 124 7.312500 5 C py 382 5.346591 15 H s 257 -5.313420 10 N s 392 -5.213874 16 H s 123 -4.497578 5 C px 95 4.265775 4 C s 340 4.270342 13 C py 339 -3.226012 13 C px 14 2.871336 1 O s Vector 99 Occ=0.000000D+00 E= 4.047777D-01 MO Center= 4.2D-01, 4.5D-01, 2.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -33.786948 6 C s 95 31.436269 4 C s 177 11.216793 7 C px 231 8.141688 9 C px 230 7.453184 9 C s 150 7.376264 6 C px 124 6.854775 5 C py 176 6.448259 7 C s 178 -6.473377 7 C py 151 -6.193194 6 C py Vector 100 Occ=0.000000D+00 E= 4.076048D-01 MO Center= 1.1D+00, 1.8D-01, 4.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.497469 4 C s 149 -8.023971 6 C s 233 5.310721 9 C pz 177 5.019474 7 C px 150 4.548231 6 C px 340 3.923179 13 C py 230 3.177948 9 C s 203 -3.111719 8 O s 341 -3.094955 13 C pz 392 -3.038274 16 H s Vector 101 Occ=0.000000D+00 E= 4.160941D-01 MO Center= -7.5D-02, -1.0D+00, 9.2D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 6.785218 6 C px 340 6.690799 13 C py 232 -5.995168 9 C py 151 -5.610328 6 C py 97 -5.553633 4 C py 392 -4.987042 16 H s 124 4.827062 5 C py 95 4.798565 4 C s 41 -4.161390 2 N s 178 3.639646 7 C py Vector 102 Occ=0.000000D+00 E= 4.167570D-01 MO Center= -1.1D-01, 2.7D-01, 7.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 23.328367 4 C s 149 -22.149372 6 C s 257 -10.508426 10 N s 177 9.740427 7 C px 230 8.331152 9 C s 178 -7.873253 7 C py 41 -7.646595 2 N s 232 7.671128 9 C py 150 -6.966839 6 C px 123 6.355642 5 C px Vector 103 Occ=0.000000D+00 E= 4.260140D-01 MO Center= -3.1D-02, 5.9D-01, 3.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -36.498169 6 C s 95 34.529136 4 C s 178 -15.023683 7 C py 232 11.980676 9 C py 41 -11.819452 2 N s 231 10.940744 9 C px 230 9.216682 9 C s 177 9.075112 7 C px 150 7.417398 6 C px 176 6.433416 7 C s Vector 104 Occ=0.000000D+00 E= 4.292371D-01 MO Center= -1.6D-01, -2.0D-01, -4.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 27.289281 6 C s 95 -24.663534 4 C s 231 -10.270259 9 C px 42 8.998368 2 N px 96 -8.701519 4 C px 150 -8.649632 6 C px 233 -7.795656 9 C pz 178 7.566306 7 C py 260 6.656691 10 N pz 14 -6.224685 1 O s Vector 105 Occ=0.000000D+00 E= 4.350455D-01 MO Center= -5.5D-02, 3.6D-01, 1.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 35.030225 6 C s 95 -30.862954 4 C s 178 16.382505 7 C py 232 -11.899235 9 C py 230 -11.560312 9 C s 123 -11.251101 5 C px 231 -10.938235 9 C px 176 -8.498776 7 C s 233 -7.472964 9 C pz 258 7.029595 10 N px Vector 106 Occ=0.000000D+00 E= 4.422613D-01 MO Center= -2.3D-01, -6.7D-01, -4.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 16.842991 6 C s 95 -14.288804 4 C s 177 -9.759470 7 C px 150 6.726790 6 C px 392 -5.005015 16 H s 123 -4.809407 5 C px 178 4.618167 7 C py 41 4.303545 2 N s 98 4.199870 4 C pz 179 -4.083024 7 C pz Vector 107 Occ=0.000000D+00 E= 4.449323D-01 MO Center= 5.5D-01, -8.4D-02, -1.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 15.156427 6 C s 95 -10.740338 4 C s 177 -9.603761 7 C px 150 6.985140 6 C px 233 -6.617957 9 C pz 123 -6.329076 5 C px 98 -6.164214 4 C pz 203 6.105337 8 O s 340 -5.504005 13 C py 392 -4.929573 16 H s Vector 108 Occ=0.000000D+00 E= 4.499092D-01 MO Center= -1.0D-02, 2.7D-02, 2.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 15.891936 6 C s 95 -12.944534 4 C s 178 7.319640 7 C py 232 -7.098751 9 C py 233 -4.871611 9 C pz 231 -4.522285 9 C px 259 4.538699 10 N py 311 -4.277997 12 O s 203 4.210951 8 O s 258 4.008073 10 N px Vector 109 Occ=0.000000D+00 E= 4.587029D-01 MO Center= -4.9D-01, 1.6D-01, -1.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.944091 6 C s 340 6.796703 13 C py 233 -5.464036 9 C pz 178 5.085254 7 C py 95 -4.872956 4 C s 123 -4.689137 5 C px 97 -4.558435 4 C py 232 -4.569070 9 C py 203 4.059898 8 O s 231 -3.969252 9 C px Vector 110 Occ=0.000000D+00 E= 4.599872D-01 MO Center= 3.8D-01, 4.3D-02, 4.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 25.844003 6 C s 95 -19.394178 4 C s 124 -10.435540 5 C py 178 8.755693 7 C py 177 -8.079398 7 C px 203 -7.801847 8 O s 232 -7.258606 9 C py 233 -6.700229 9 C pz 122 6.492762 5 C s 338 6.250878 13 C s Vector 111 Occ=0.000000D+00 E= 4.686830D-01 MO Center= -2.5D-01, -2.2D-01, 3.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -13.675652 6 C s 95 13.255456 4 C s 231 9.325752 9 C px 257 9.001783 10 N s 42 -7.302888 2 N px 96 6.313466 4 C px 150 5.981206 6 C px 97 4.786104 4 C py 98 4.751020 4 C pz 339 -4.724507 13 C px Vector 112 Occ=0.000000D+00 E= 4.714529D-01 MO Center= -4.9D-01, 2.5D-01, -7.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 18.286876 6 C s 95 -14.559213 4 C s 177 -10.214715 7 C px 339 -9.120880 13 C px 179 -6.009518 7 C pz 412 -5.402131 18 H s 340 -4.843823 13 C py 123 -4.275987 5 C px 178 4.233763 7 C py 233 4.248738 9 C pz Vector 113 Occ=0.000000D+00 E= 4.752933D-01 MO Center= -3.3D-01, 5.1D-01, 4.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 259 -7.903420 10 N py 232 7.615345 9 C py 340 -5.211902 13 C py 257 4.866356 10 N s 341 -4.269697 13 C pz 124 3.699238 5 C py 96 3.605402 4 C px 97 3.487562 4 C py 338 -3.333232 13 C s 412 3.184474 18 H s Vector 114 Occ=0.000000D+00 E= 4.842166D-01 MO Center= 2.5D-01, 7.1D-01, 5.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 13.229623 6 C s 95 -11.566184 4 C s 203 7.136798 8 O s 258 7.135884 10 N px 232 6.980833 9 C py 284 6.464608 11 O s 340 -6.281975 13 C py 231 -5.566367 9 C px 178 -5.492929 7 C py 42 5.383124 2 N px Vector 115 Occ=0.000000D+00 E= 4.890552D-01 MO Center= -3.2D-01, 8.4D-02, -3.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 39.293086 6 C s 95 -31.978478 4 C s 231 -20.099396 9 C px 178 12.447159 7 C py 340 -9.289511 13 C py 338 9.113721 13 C s 43 -7.781591 2 N py 96 -7.734241 4 C px 176 -7.532344 7 C s 122 7.062066 5 C s Vector 116 Occ=0.000000D+00 E= 4.947866D-01 MO Center= 2.5D-02, 1.3D+00, -5.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 34.467183 6 C s 95 -30.309389 4 C s 231 -13.910867 9 C px 178 13.625465 7 C py 230 -8.730467 9 C s 176 -7.728713 7 C s 150 -7.158394 6 C px 340 -7.162087 13 C py 258 6.294103 10 N px 122 5.999165 5 C s Vector 117 Occ=0.000000D+00 E= 5.003825D-01 MO Center= -5.0D-02, -7.3D-01, -2.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 7.369268 9 C pz 257 -6.942976 10 N s 311 6.201464 12 O s 96 6.127993 4 C px 150 5.526367 6 C px 177 -5.499165 7 C px 260 -4.968853 10 N pz 42 -4.893586 2 N px 179 -4.893215 7 C pz 258 -4.679480 10 N px Vector 118 Occ=0.000000D+00 E= 5.105518D-01 MO Center= -4.5D-01, -1.8D-01, -2.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 9.767405 6 C s 43 9.146671 2 N py 95 -8.431028 4 C s 14 7.290894 1 O s 232 -6.894014 9 C py 177 -6.718722 7 C px 97 -6.148174 4 C py 340 4.200136 13 C py 41 -4.134677 2 N s 421 -4.127912 19 H s Vector 119 Occ=0.000000D+00 E= 5.149485D-01 MO Center= 2.7D-01, 4.0D-01, -9.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 30.014580 4 C s 149 -29.445995 6 C s 177 11.306449 7 C px 257 -9.662882 10 N s 230 8.832015 9 C s 178 -8.171935 7 C py 340 7.007918 13 C py 232 6.818435 9 C py 233 6.743466 9 C pz 124 6.106408 5 C py Vector 120 Occ=0.000000D+00 E= 5.170650D-01 MO Center= 6.7D-03, -1.3D-01, -1.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 34.690849 6 C s 95 -30.321600 4 C s 232 -15.220747 9 C py 178 12.696145 7 C py 97 -11.630736 4 C py 96 -9.722804 4 C px 257 9.062895 10 N s 233 -8.730514 9 C pz 230 -7.368978 9 C s 42 6.995389 2 N px Vector 121 Occ=0.000000D+00 E= 5.412911D-01 MO Center= 9.6D-02, -7.9D-02, 1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 13.361784 10 N s 284 -8.321367 11 O s 258 -6.544441 10 N px 340 -6.116664 13 C py 41 -5.818383 2 N s 68 4.795748 3 O s 149 -4.252579 6 C s 231 4.068334 9 C px 311 -3.644021 12 O s 42 3.166648 2 N px Vector 122 Occ=0.000000D+00 E= 5.425509D-01 MO Center= -6.9D-01, 1.1D-02, -7.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -21.328508 6 C s 95 20.226757 4 C s 257 -16.463373 10 N s 41 -9.780317 2 N s 178 -8.618856 7 C py 232 8.293680 9 C py 341 7.986702 13 C pz 284 7.318692 11 O s 68 5.965055 3 O s 230 5.956755 9 C s Vector 123 Occ=0.000000D+00 E= 5.453836D-01 MO Center= -8.1D-01, -8.2D-01, -4.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 29.283024 6 C s 95 -22.813718 4 C s 41 -15.748446 2 N s 257 -14.444053 10 N s 231 -9.983491 9 C px 96 -9.067917 4 C px 177 -8.513359 7 C px 68 7.642471 3 O s 42 6.785415 2 N px 284 6.125679 11 O s Vector 124 Occ=0.000000D+00 E= 5.551243D-01 MO Center= -9.9D-01, 6.2D-01, -1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 9.465092 6 C s 231 -6.722003 9 C px 95 -6.466383 4 C s 257 -5.516127 10 N s 341 -5.160816 13 C pz 150 -4.433021 6 C px 97 -4.149922 4 C py 232 3.559891 9 C py 258 3.400866 10 N px 339 -3.192759 13 C px Vector 125 Occ=0.000000D+00 E= 5.708147D-01 MO Center= -5.9D-01, 2.1D-01, -1.2D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 19.052394 6 C s 365 -15.779131 14 O s 95 -14.651540 4 C s 41 14.076507 2 N s 257 -13.621343 10 N s 231 -13.320485 9 C px 178 7.099833 7 C py 341 -6.842962 13 C pz 421 6.602618 19 H s 122 5.433004 5 C s Vector 126 Occ=0.000000D+00 E= 5.762447D-01 MO Center= -2.0D-01, -5.9D-01, -1.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 21.679735 2 N s 257 -18.356721 10 N s 14 -13.035456 1 O s 97 9.565197 4 C py 311 9.111925 12 O s 43 -6.909630 2 N py 232 6.554043 9 C py 284 6.577007 11 O s 365 5.570395 14 O s 421 -4.431143 19 H s Vector 127 Occ=0.000000D+00 E= 5.974012D-01 MO Center= 2.0D-01, -1.7D-01, 8.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 20.710798 6 C s 95 -16.986769 4 C s 41 16.770631 2 N s 68 -9.924820 3 O s 178 6.945529 7 C py 230 -5.463760 9 C s 177 -5.292458 7 C px 231 -5.231384 9 C px 176 -5.200875 7 C s 122 4.423862 5 C s Vector 128 Occ=0.000000D+00 E= 6.212054D-01 MO Center= 1.2D+00, -4.9D-01, 5.2D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.357757 10 N s 95 -6.198734 4 C s 149 5.698320 6 C s 14 -5.065434 1 O s 42 4.895072 2 N px 68 4.874148 3 O s 340 -3.639138 13 C py 91 3.182510 4 C s 43 -2.980370 2 N py 284 -2.919007 11 O s Vector 129 Occ=0.000000D+00 E= 6.270509D-01 MO Center= 1.7D-01, 8.5D-01, 5.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 23.596274 6 C s 95 -18.843666 4 C s 311 17.848621 12 O s 284 -12.357638 11 O s 260 -11.518516 10 N pz 177 -10.074654 7 C px 258 -9.863732 10 N px 41 8.627471 2 N s 178 8.650020 7 C py 257 -8.620013 10 N s Vector 130 Occ=0.000000D+00 E= 6.433949D-01 MO Center= 8.8D-01, 3.1D-01, 4.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 10.912777 11 O s 257 -7.315911 10 N s 311 -6.681817 12 O s 260 6.422897 10 N pz 365 5.084502 14 O s 258 4.745952 10 N px 341 4.299884 13 C pz 340 4.190038 13 C py 97 -3.943953 4 C py 124 3.737200 5 C py Vector 131 Occ=0.000000D+00 E= 6.474434D-01 MO Center= 1.6D-01, -1.3D+00, -2.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 15.588761 3 O s 42 11.819761 2 N px 14 -10.850761 1 O s 43 -8.118779 2 N py 149 -6.475980 6 C s 41 -6.339879 2 N s 95 5.827556 4 C s 150 5.552588 6 C px 122 -4.564922 5 C s 172 4.374157 7 C s Vector 132 Occ=0.000000D+00 E= 6.616560D-01 MO Center= 7.6D-01, 4.4D-02, -5.0D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 12.464119 6 C s 95 -11.023374 4 C s 150 -8.886488 6 C px 284 7.145433 11 O s 231 -6.346060 9 C px 257 -6.312340 10 N s 42 5.398189 2 N px 96 -5.347436 4 C px 392 4.926427 16 H s 68 4.886015 3 O s Vector 133 Occ=0.000000D+00 E= 6.734602D-01 MO Center= 5.8D-01, 7.1D-01, 2.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -17.761015 6 C s 95 16.615565 4 C s 284 12.599461 11 O s 311 -10.225055 12 O s 178 -10.002442 7 C py 231 7.772676 9 C px 260 7.757136 10 N pz 150 6.984486 6 C px 232 6.234427 9 C py 258 5.261207 10 N px Vector 134 Occ=0.000000D+00 E= 6.759942D-01 MO Center= 7.7D-01, -9.8D-02, 2.4D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 30.983926 6 C s 95 -26.445650 4 C s 178 9.619256 7 C py 177 -9.009553 7 C px 340 -8.462008 13 C py 14 -7.892851 1 O s 231 -7.429112 9 C px 42 6.453005 2 N px 68 6.173000 3 O s 230 -5.266247 9 C s Vector 135 Occ=0.000000D+00 E= 6.876483D-01 MO Center= 2.9D-01, -1.8D+00, -2.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 18.383189 1 O s 68 -15.509198 3 O s 42 -12.953829 2 N px 43 9.738648 2 N py 149 9.022216 6 C s 95 -6.977547 4 C s 123 -6.161363 5 C px 97 -4.794784 4 C py 340 4.415280 13 C py 177 -4.222280 7 C px Vector 136 Occ=0.000000D+00 E= 6.985621D-01 MO Center= -4.0D-03, -2.5D-01, -3.7D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -10.454503 6 C s 41 10.057908 2 N s 95 8.975105 4 C s 97 6.833462 4 C py 421 -6.568211 19 H s 96 5.658404 4 C px 91 4.349362 4 C s 68 -3.921422 3 O s 381 -3.184794 15 H s 365 3.136008 14 O s Vector 137 Occ=0.000000D+00 E= 7.060049D-01 MO Center= 1.1D+00, 4.7D-02, 4.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.686584 6 C s 95 -10.462210 4 C s 178 6.053112 7 C py 232 -4.847911 9 C py 401 4.075954 17 H s 227 -3.783680 9 C px 231 -3.536629 9 C px 173 -3.435409 7 C px 147 3.348701 6 C py 177 -2.807161 7 C px Vector 138 Occ=0.000000D+00 E= 7.069406D-01 MO Center= 9.6D-01, -6.2D-01, -4.3D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 12.901036 6 C s 95 -9.794013 4 C s 41 -9.539762 2 N s 97 -6.388992 4 C py 232 -5.787070 9 C py 14 5.200113 1 O s 98 -4.817403 4 C pz 178 4.157879 7 C py 177 -3.663233 7 C px 43 3.559962 2 N py Vector 139 Occ=0.000000D+00 E= 7.225971D-01 MO Center= 6.2D-01, -6.7D-01, 7.2D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 9.473477 2 N s 14 -6.652404 1 O s 95 -5.771037 4 C s 97 4.089733 4 C py 340 -3.994072 13 C py 284 -3.666470 11 O s 124 -3.567848 5 C py 149 3.417182 6 C s 43 -3.366414 2 N py 177 -3.230531 7 C px Vector 140 Occ=0.000000D+00 E= 7.397407D-01 MO Center= 1.3D-02, 3.8D-01, -1.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -14.371337 6 C s 95 14.256911 4 C s 340 8.690575 13 C py 177 8.609942 7 C px 311 -5.200118 12 O s 260 3.957160 10 N pz 230 3.923961 9 C s 258 3.712987 10 N px 284 3.605389 11 O s 336 3.452149 13 C py Vector 141 Occ=0.000000D+00 E= 7.523189D-01 MO Center= 6.6D-01, -2.4D-01, 1.5D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -7.312502 6 C s 14 7.067254 1 O s 95 7.079244 4 C s 340 6.107701 13 C py 43 5.780847 2 N py 42 -5.196098 2 N px 68 -5.009850 3 O s 124 4.862995 5 C py 257 4.233872 10 N s 97 -4.185291 4 C py Vector 142 Occ=0.000000D+00 E= 7.530199D-01 MO Center= 5.7D-01, 1.9D-01, 3.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.662157 10 N s 149 5.927241 6 C s 95 -5.878377 4 C s 232 -4.927118 9 C py 311 -4.029187 12 O s 227 -3.829336 9 C px 336 -3.695519 13 C py 91 -3.343874 4 C s 337 -3.035275 13 C pz 96 -2.940929 4 C px Vector 143 Occ=0.000000D+00 E= 7.701224D-01 MO Center= 2.8D-03, 2.7D-01, 1.6D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -17.969754 6 C s 95 17.829346 4 C s 340 6.133399 13 C py 178 -5.407715 7 C py 68 -5.209635 3 O s 177 5.014228 7 C px 339 -4.750825 13 C px 231 4.670915 9 C px 42 -4.460963 2 N px 150 4.187760 6 C px Vector 144 Occ=0.000000D+00 E= 7.750634D-01 MO Center= 3.1D-01, -1.1D-01, -1.6D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 7.635532 11 O s 95 7.164224 4 C s 149 -6.832596 6 C s 150 -5.681619 6 C px 177 5.667840 7 C px 41 -5.243292 2 N s 257 -5.114642 10 N s 258 5.048141 10 N px 260 4.931160 10 N pz 311 -4.227973 12 O s Vector 145 Occ=0.000000D+00 E= 7.857736D-01 MO Center= -4.3D-01, 1.9D-01, -7.6D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 5.758042 9 C pz 227 5.635955 9 C px 341 -5.318389 13 C pz 172 -5.062177 7 C s 411 4.852745 18 H s 260 -4.337799 10 N pz 311 4.096132 12 O s 338 -4.013597 13 C s 259 -3.796753 10 N py 97 -3.610607 4 C py Vector 146 Occ=0.000000D+00 E= 7.973223D-01 MO Center= 1.2D-01, -3.9D-01, -4.5D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.831938 6 C s 95 -9.817457 4 C s 257 6.160840 10 N s 41 5.877597 2 N s 178 4.884796 7 C py 232 -4.427594 9 C py 340 -4.068744 13 C py 284 -4.031798 11 O s 177 -3.370925 7 C px 260 -3.130574 10 N pz Vector 147 Occ=0.000000D+00 E= 8.033850D-01 MO Center= 4.1D-01, -1.9D-01, 1.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.719590 2 N s 257 6.793089 10 N s 97 5.604075 4 C py 227 4.376680 9 C px 124 -4.242984 5 C py 233 -3.933669 9 C pz 95 -3.279479 4 C s 381 -3.134152 15 H s 91 3.105389 4 C s 14 -2.903903 1 O s Vector 148 Occ=0.000000D+00 E= 8.134259D-01 MO Center= 6.2D-01, -7.4D-01, -1.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 -6.964065 9 C py 149 6.426505 6 C s 257 6.177865 10 N s 284 -4.961209 11 O s 95 -4.626713 4 C s 177 -4.284009 7 C px 123 -3.910093 5 C px 42 -3.683900 2 N px 150 3.564010 6 C px 68 -3.524527 3 O s Vector 149 Occ=0.000000D+00 E= 8.225576D-01 MO Center= 2.1D-01, -5.9D-01, -1.9D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.275282 6 C s 41 -5.193274 2 N s 124 5.219192 5 C py 95 -4.488666 4 C s 381 4.440397 15 H s 123 -4.088249 5 C px 178 4.007528 7 C py 334 3.898858 13 C s 97 -3.773845 4 C py 411 -3.787097 18 H s Vector 150 Occ=0.000000D+00 E= 8.261590D-01 MO Center= 6.9D-01, 2.4D-01, 1.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -4.240404 10 N s 228 4.053368 9 C py 95 3.880009 4 C s 149 -3.338372 6 C s 260 3.344890 10 N pz 120 2.955988 5 C py 124 2.710016 5 C py 232 2.690891 9 C py 150 2.600484 6 C px 365 2.489212 14 O s Vector 151 Occ=0.000000D+00 E= 8.409006D-01 MO Center= 5.4D-01, -5.0D-01, -1.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.028416 4 C s 149 -9.122322 6 C s 150 8.949422 6 C px 145 -5.990022 6 C s 146 5.304848 6 C px 41 -5.173463 2 N s 120 5.155183 5 C py 172 4.973154 7 C s 124 4.814920 5 C py 392 -4.617142 16 H s Vector 152 Occ=0.000000D+00 E= 8.492085D-01 MO Center= 1.5D+00, 9.4D-02, 2.8D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 8.812949 6 C px 231 6.876193 9 C px 95 4.514545 4 C s 392 -4.128822 16 H s 149 -4.064820 6 C s 391 -3.964284 16 H s 42 -3.915112 2 N px 96 3.908806 4 C px 177 -3.720371 7 C px 334 3.525170 13 C s Vector 153 Occ=0.000000D+00 E= 8.704788D-01 MO Center= 9.5D-01, 3.1D-01, 7.5D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -15.853535 6 C s 95 15.213188 4 C s 150 6.762341 6 C px 231 5.520463 9 C px 118 4.806167 5 C s 174 4.523894 7 C py 97 4.353063 4 C py 230 4.278830 9 C s 145 4.195584 6 C s 173 -4.122326 7 C px Vector 154 Occ=0.000000D+00 E= 8.885124D-01 MO Center= 7.3D-01, 7.5D-01, 5.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.063060 10 N s 226 -4.072689 9 C s 258 4.048893 10 N px 365 -3.809025 14 O s 311 -3.291132 12 O s 229 -3.088988 9 C pz 228 -2.636809 9 C py 259 -2.359737 10 N py 421 2.347986 19 H s 253 2.205413 10 N s Vector 155 Occ=0.000000D+00 E= 8.975113D-01 MO Center= 1.9D+00, -6.1D-01, 3.0D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.059115 6 C s 149 -6.305384 6 C s 147 -6.086892 6 C py 95 5.593911 4 C s 119 -5.616410 5 C px 118 -5.509715 5 C s 150 4.193822 6 C px 96 3.786056 4 C px 227 3.801694 9 C px 124 -3.781672 5 C py Vector 156 Occ=0.000000D+00 E= 9.087321D-01 MO Center= 1.0D+00, -5.1D-01, 2.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 6.008634 9 C px 173 5.230461 7 C px 149 -5.024769 6 C s 145 -4.999305 6 C s 150 -4.986814 6 C px 177 4.958623 7 C px 118 -3.763408 5 C s 257 3.590136 10 N s 124 3.491995 5 C py 392 3.314319 16 H s Vector 157 Occ=0.000000D+00 E= 9.262834D-01 MO Center= 1.2D+00, 7.2D-01, 4.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.411588 4 C s 149 -8.756814 6 C s 226 6.099989 9 C s 257 -5.749279 10 N s 177 3.830176 7 C px 230 2.844593 9 C s 232 2.602609 9 C py 97 2.411378 4 C py 233 2.338612 9 C pz 147 -2.312071 6 C py Vector 158 Occ=0.000000D+00 E= 9.354085D-01 MO Center= 7.3D-01, -4.7D-01, -5.5D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 8.388755 4 C s 149 6.839394 6 C s 93 -6.008943 4 C py 334 5.738537 13 C s 41 -5.578054 2 N s 118 -5.259102 5 C s 145 -5.028348 6 C s 150 -4.830606 6 C px 95 -4.717471 4 C s 172 4.538330 7 C s Vector 159 Occ=0.000000D+00 E= 9.422501D-01 MO Center= -1.8D-02, -4.0D-01, -3.8D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 15.770993 6 C s 95 -13.408069 4 C s 118 -10.447534 5 C s 41 9.400889 2 N s 92 8.888316 4 C px 336 -7.079400 13 C py 257 -6.523673 10 N s 227 -6.018780 9 C px 172 5.323488 7 C s 231 -5.205472 9 C px Vector 160 Occ=0.000000D+00 E= 9.646951D-01 MO Center= 5.8D-01, -1.0D+00, -1.9D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 -10.041275 4 C s 41 9.953212 2 N s 93 7.200395 4 C py 95 -6.153014 4 C s 119 -5.436269 5 C px 149 4.759518 6 C s 147 -4.511157 6 C py 172 4.080384 7 C s 92 -3.997529 4 C px 173 3.841511 7 C px Vector 161 Occ=0.000000D+00 E= 9.697940D-01 MO Center= 1.1D+00, 1.7D-01, 4.7D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.455105 2 N s 172 -6.457641 7 C s 203 5.192093 8 O s 91 -5.002756 4 C s 145 5.021567 6 C s 173 -3.843525 7 C px 177 -3.762565 7 C px 95 -2.540915 4 C s 43 2.395923 2 N py 227 -2.211781 9 C px Vector 162 Occ=0.000000D+00 E= 9.849032D-01 MO Center= 5.6D-01, -2.2D-01, 2.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.680918 9 C s 93 7.538483 4 C py 173 6.824683 7 C px 334 -6.712081 13 C s 118 -6.654421 5 C s 203 -6.407209 8 O s 335 -4.056753 13 C px 145 3.792500 6 C s 147 -3.512027 6 C py 37 3.292028 2 N s Vector 163 Occ=0.000000D+00 E= 9.884740D-01 MO Center= 5.9D-01, 3.0D-01, -2.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -9.893338 6 C s 95 9.296748 4 C s 257 -5.252157 10 N s 258 -4.304496 10 N px 226 4.165044 9 C s 178 -3.955214 7 C py 232 3.952521 9 C py 231 3.597964 9 C px 97 3.434729 4 C py 172 -3.250102 7 C s Vector 164 Occ=0.000000D+00 E= 1.002869D+00 MO Center= 5.1D-01, 9.5D-01, 2.6D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.164474 6 C s 174 6.757661 7 C py 334 -6.205481 13 C s 232 -5.450835 9 C py 228 -4.949606 9 C py 173 -4.868912 7 C px 229 -4.367228 9 C pz 91 3.722658 4 C s 340 3.680576 13 C py 95 -3.495006 4 C s Vector 165 Occ=0.000000D+00 E= 1.014604D+00 MO Center= -3.3D-01, -2.7D-01, -1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -6.739686 5 C s 92 6.545461 4 C px 226 -5.377814 9 C s 173 -5.239093 7 C px 145 4.965378 6 C s 228 -4.171660 9 C py 229 -3.893326 9 C pz 336 -3.804671 13 C py 150 3.575594 6 C px 123 -3.305436 5 C px Vector 166 Occ=0.000000D+00 E= 1.025188D+00 MO Center= -3.6D-01, -1.3D+00, -2.7D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.112145 6 C s 95 -7.899209 4 C s 257 -7.570396 10 N s 177 -5.821170 7 C px 92 5.518444 4 C px 118 -5.115977 5 C s 173 -4.712707 7 C px 98 -3.824617 4 C pz 119 3.770214 5 C px 334 3.503221 13 C s Vector 167 Occ=0.000000D+00 E= 1.028390D+00 MO Center= 2.0D-01, 4.6D-01, -7.4D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 17.476424 6 C s 95 -13.816533 4 C s 177 -7.549649 7 C px 257 -6.892045 10 N s 174 -6.459849 7 C py 203 5.977262 8 O s 340 -4.324698 13 C py 92 -4.100077 4 C px 231 -4.113505 9 C px 118 3.792023 5 C s Vector 168 Occ=0.000000D+00 E= 1.033865D+00 MO Center= -2.7D-01, 3.2D-01, 2.4D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 20.179504 6 C s 95 -16.874360 4 C s 91 -7.740531 4 C s 231 -6.233522 9 C px 178 5.997630 7 C py 177 -5.339030 7 C px 172 4.833908 7 C s 257 -4.485871 10 N s 232 -4.169336 9 C py 230 -3.508676 9 C s Vector 169 Occ=0.000000D+00 E= 1.053002D+00 MO Center= -3.3D-01, -9.1D-02, -2.6D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.257372 4 C s 203 -5.736988 8 O s 172 5.207560 7 C s 149 -5.082737 6 C s 174 4.570520 7 C py 93 -3.481098 4 C py 68 -2.923938 3 O s 257 -2.881711 10 N s 39 -2.636204 2 N py 41 2.618410 2 N s Vector 170 Occ=0.000000D+00 E= 1.069099D+00 MO Center= 9.9D-02, 1.4D-01, 1.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -10.053407 6 C s 95 9.376122 4 C s 172 7.257496 7 C s 41 -6.605672 2 N s 226 -5.332711 9 C s 257 4.371931 10 N s 177 3.614978 7 C px 284 -3.426085 11 O s 68 2.989011 3 O s 203 -2.808109 8 O s Vector 171 Occ=0.000000D+00 E= 1.092476D+00 MO Center= 4.0D-01, 4.4D-01, 1.9D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 9.151075 9 C s 172 -5.506750 7 C s 365 -4.169426 14 O s 149 4.089208 6 C s 311 -3.705384 12 O s 91 3.446299 4 C s 173 3.164635 7 C px 95 -2.846701 4 C s 120 -2.789789 5 C py 335 -2.550344 13 C px Vector 172 Occ=0.000000D+00 E= 1.099272D+00 MO Center= 4.5D-01, -2.3D-01, 2.8D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -8.751236 6 C s 95 8.097399 4 C s 118 -5.512270 5 C s 257 5.536064 10 N s 41 -5.350535 2 N s 178 -5.161069 7 C py 232 4.777166 9 C py 145 4.141642 6 C s 231 3.982764 9 C px 174 3.369670 7 C py Vector 173 Occ=0.000000D+00 E= 1.107753D+00 MO Center= 1.2D-01, 6.7D-02, -1.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -10.014909 5 C s 145 9.947413 6 C s 91 9.189637 4 C s 334 -7.184990 13 C s 95 -7.137222 4 C s 257 6.996243 10 N s 41 6.837215 2 N s 149 5.885216 6 C s 173 -5.352647 7 C px 120 -4.348052 5 C py Vector 174 Occ=0.000000D+00 E= 1.126157D+00 MO Center= 6.7D-01, 3.0D-01, 3.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -8.788127 5 C s 91 8.514845 4 C s 149 8.038971 6 C s 95 -7.914229 4 C s 145 7.333060 6 C s 334 -5.645486 13 C s 146 -4.821928 6 C px 119 3.832998 5 C px 120 -3.796636 5 C py 172 -3.690245 7 C s Vector 175 Occ=0.000000D+00 E= 1.142114D+00 MO Center= 8.5D-01, 1.8D-02, 1.8D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 14.148648 6 C s 172 -11.876623 7 C s 149 -10.736039 6 C s 226 10.720634 9 C s 95 10.251351 4 C s 118 -9.032658 5 C s 91 8.528427 4 C s 174 7.883777 7 C py 334 -7.703037 13 C s 146 -7.345428 6 C px Vector 176 Occ=0.000000D+00 E= 1.154068D+00 MO Center= 4.7D-01, 1.6D-01, 1.7D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 9.992350 6 C s 95 -8.759911 4 C s 226 -7.350006 9 C s 91 -6.463240 4 C s 172 6.104396 7 C s 173 -4.163268 7 C px 178 4.095144 7 C py 118 3.952388 5 C s 227 -3.777542 9 C px 119 -3.689644 5 C px Vector 177 Occ=0.000000D+00 E= 1.165452D+00 MO Center= -1.7D-02, 2.4D-01, -2.4D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 8.840015 9 C px 334 8.571108 13 C s 172 -7.099399 7 C s 149 -6.303565 6 C s 95 6.145237 4 C s 336 5.064080 13 C py 173 4.880004 7 C px 229 4.422368 9 C pz 118 4.371568 5 C s 145 -4.073884 6 C s Vector 178 Occ=0.000000D+00 E= 1.191022D+00 MO Center= 5.7D-02, 2.9D-01, -6.8D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 14.611662 7 C s 226 -14.457082 9 C s 91 -6.859857 4 C s 145 -6.236740 6 C s 227 -5.894270 9 C px 334 5.896523 13 C s 173 -5.677917 7 C px 118 5.496457 5 C s 335 4.523939 13 C px 146 4.424166 6 C px Vector 179 Occ=0.000000D+00 E= 1.200102D+00 MO Center= -3.8D-01, 3.3D-01, 2.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.910538 6 C s 172 6.598261 7 C s 95 -6.282889 4 C s 253 5.953935 10 N s 226 -5.070149 9 C s 334 -4.419877 13 C s 92 -4.347413 4 C px 227 -3.579010 9 C px 173 -3.363731 7 C px 178 3.142795 7 C py Vector 180 Occ=0.000000D+00 E= 1.208012D+00 MO Center= 6.2D-01, 1.2D-01, 1.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 11.477289 5 C s 145 -10.368832 6 C s 91 -5.649096 4 C s 146 4.858926 6 C px 120 4.646193 5 C py 172 4.280111 7 C s 92 -3.160303 4 C px 174 -2.967626 7 C py 178 -2.704678 7 C py 226 -2.663022 9 C s Vector 181 Occ=0.000000D+00 E= 1.221034D+00 MO Center= -3.0D-01, -1.4D-01, 1.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.459351 5 C s 91 -8.041250 4 C s 149 -6.479238 6 C s 95 5.877688 4 C s 41 -4.718592 2 N s 226 4.601697 9 C s 145 -4.572383 6 C s 253 -4.503957 10 N s 92 -3.686444 4 C px 172 -3.672586 7 C s Vector 182 Occ=0.000000D+00 E= 1.227270D+00 MO Center= -2.4D-01, -6.6D-01, 3.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 18.896854 6 C s 95 -16.377402 4 C s 177 -6.111348 7 C px 37 5.840390 2 N s 41 5.383691 2 N s 178 4.799088 7 C py 231 -4.309731 9 C px 340 -4.187775 13 C py 68 -4.155672 3 O s 230 -4.075599 9 C s Vector 183 Occ=0.000000D+00 E= 1.234491D+00 MO Center= 3.8D-01, 6.3D-01, 5.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 14.775416 6 C s 95 -13.019730 4 C s 172 8.119060 7 C s 178 7.103238 7 C py 232 -5.428555 9 C py 226 -4.643796 9 C s 334 -4.624931 13 C s 233 -4.102702 9 C pz 230 -3.808838 9 C s 257 3.435783 10 N s Vector 184 Occ=0.000000D+00 E= 1.245056D+00 MO Center= 1.6D-01, -4.7D-01, 8.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.562094 6 C s 95 -4.319297 4 C s 145 -4.157049 6 C s 178 2.904296 7 C py 173 2.797510 7 C px 233 -2.741014 9 C pz 232 -2.726038 9 C py 179 2.655131 7 C pz 118 2.474695 5 C s 41 -2.367025 2 N s Vector 185 Occ=0.000000D+00 E= 1.248478D+00 MO Center= -4.6D-01, -5.3D-01, -3.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.264290 6 C s 95 -7.930936 4 C s 231 -5.042143 9 C px 118 -4.468795 5 C s 178 4.152068 7 C py 365 -3.691324 14 O s 93 3.659728 4 C py 92 3.331169 4 C px 232 -3.206768 9 C py 228 2.946293 9 C py Vector 186 Occ=0.000000D+00 E= 1.252155D+00 MO Center= -1.5D-01, -8.5D-01, -1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 12.675777 5 C s 145 -10.640821 6 C s 91 -6.975906 4 C s 146 4.488405 6 C px 120 3.948318 5 C py 174 -3.868005 7 C py 340 -3.345035 13 C py 37 3.053389 2 N s 92 -3.038392 4 C px 365 2.679965 14 O s Vector 187 Occ=0.000000D+00 E= 1.256800D+00 MO Center= -5.9D-01, -3.1D-01, -4.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.709326 13 C s 149 7.114779 6 C s 95 -5.620724 4 C s 91 -5.295660 4 C s 37 3.960968 2 N s 93 -3.574752 4 C py 14 -3.238877 1 O s 177 -2.856595 7 C px 233 -2.717246 9 C pz 232 -2.552599 9 C py Vector 188 Occ=0.000000D+00 E= 1.262533D+00 MO Center= 6.7D-01, 6.9D-01, 6.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 12.437605 6 C s 172 -9.003993 7 C s 149 -8.141142 6 C s 95 7.322366 4 C s 118 -6.505058 5 C s 178 -4.985317 7 C py 120 -4.203493 5 C py 257 -4.217725 10 N s 91 3.952759 4 C s 146 -3.818357 6 C px Vector 189 Occ=0.000000D+00 E= 1.267423D+00 MO Center= 4.3D-01, -1.0D-01, 8.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.588958 6 C s 118 -5.320378 5 C s 149 -5.026811 6 C s 91 -4.778049 4 C s 203 -4.649047 8 O s 120 -4.442705 5 C py 95 4.275913 4 C s 119 -4.177857 5 C px 146 -3.983340 6 C px 174 3.703797 7 C py Vector 190 Occ=0.000000D+00 E= 1.276387D+00 MO Center= -2.3D-01, -2.8D-01, -4.2D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.690619 6 C s 365 -5.126546 14 O s 92 -4.376202 4 C px 41 4.201365 2 N s 14 -4.069985 1 O s 119 -3.863408 5 C px 91 -3.717977 4 C s 120 -3.735773 5 C py 147 -2.999434 6 C py 146 -2.946351 6 C px Vector 191 Occ=0.000000D+00 E= 1.288173D+00 MO Center= -6.4D-01, 5.6D-01, -1.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 6.844203 11 O s 149 -5.578558 6 C s 257 -4.682657 10 N s 95 4.389971 4 C s 118 -3.526789 5 C s 91 3.343043 4 C s 178 -3.103711 7 C py 365 3.074535 14 O s 260 2.947629 10 N pz 231 2.761302 9 C px Vector 192 Occ=0.000000D+00 E= 1.298510D+00 MO Center= -3.5D-01, 1.0D-01, 7.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 20.653205 6 C s 95 -18.530785 4 C s 178 6.826974 7 C py 226 6.578443 9 C s 311 -6.166720 12 O s 230 -5.923732 9 C s 284 5.548421 11 O s 231 -5.126366 9 C px 340 -5.099882 13 C py 145 -4.838035 6 C s Vector 193 Occ=0.000000D+00 E= 1.308002D+00 MO Center= -2.4D-02, -4.3D-01, -2.5D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -16.996928 6 C s 95 15.950481 4 C s 68 -6.052479 3 O s 42 -4.729983 2 N px 178 -4.752989 7 C py 231 4.482219 9 C px 177 4.070905 7 C px 232 4.046763 9 C py 91 -3.983656 4 C s 41 3.756652 2 N s Vector 194 Occ=0.000000D+00 E= 1.320818D+00 MO Center= -2.1D-01, -2.7D-01, -1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 13.783432 6 C s 95 -11.630570 4 C s 178 5.749610 7 C py 334 5.754072 13 C s 93 -4.916604 4 C py 177 -3.528313 7 C px 336 -3.215099 13 C py 230 -3.146810 9 C s 226 3.065131 9 C s 92 3.023512 4 C px Vector 195 Occ=0.000000D+00 E= 1.326449D+00 MO Center= -4.6D-01, 3.8D-01, -1.8D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.862826 6 C s 284 -6.890469 11 O s 95 -6.018867 4 C s 311 5.252718 12 O s 172 -4.612804 7 C s 258 -4.002155 10 N px 260 -3.957198 10 N pz 334 3.835919 13 C s 178 3.606260 7 C py 257 3.390630 10 N s Vector 196 Occ=0.000000D+00 E= 1.328836D+00 MO Center= -8.0D-03, 2.4D-01, 1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.188421 10 N s 311 -6.509446 12 O s 173 -5.538416 7 C px 149 -4.816276 6 C s 231 4.485846 9 C px 227 -4.459508 9 C px 95 4.211392 4 C s 147 3.681368 6 C py 260 3.661440 10 N pz 145 3.589549 6 C s Vector 197 Occ=0.000000D+00 E= 1.335298D+00 MO Center= -1.6D-01, -6.2D-01, -3.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.750825 1 O s 226 -6.563862 9 C s 68 -6.038795 3 O s 42 -5.612799 2 N px 43 5.027825 2 N py 284 4.400653 11 O s 38 -4.276476 2 N px 91 4.243549 4 C s 145 3.885645 6 C s 311 -3.903263 12 O s Vector 198 Occ=0.000000D+00 E= 1.342171D+00 MO Center= 6.9D-02, 9.5D-02, -2.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 10.888581 5 C s 334 -8.266234 13 C s 147 4.705842 6 C py 228 -4.661029 9 C py 92 -4.002333 4 C px 93 3.453338 4 C py 260 -3.460919 10 N pz 145 -3.298093 6 C s 120 3.266253 5 C py 311 3.182911 12 O s Vector 199 Occ=0.000000D+00 E= 1.354969D+00 MO Center= 2.2D-01, 3.9D-01, 2.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 15.310929 7 C s 226 -9.388054 9 C s 145 -9.340997 6 C s 227 -8.103550 9 C px 173 -5.350757 7 C px 146 4.975869 6 C px 118 4.291379 5 C s 365 -4.080148 14 O s 41 3.983497 2 N s 174 -3.603038 7 C py Vector 200 Occ=0.000000D+00 E= 1.362916D+00 MO Center= -6.2D-01, -2.0D-01, -2.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.735324 6 C s 95 -7.091329 4 C s 334 5.612019 13 C s 14 -5.310288 1 O s 91 -5.251606 4 C s 118 5.243581 5 C s 253 3.815293 10 N s 232 -3.758028 9 C py 178 3.737761 7 C py 43 -3.600178 2 N py Vector 201 Occ=0.000000D+00 E= 1.367597D+00 MO Center= 3.7D-01, 4.3D-01, 3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 10.620415 5 C s 145 -7.054677 6 C s 172 5.221289 7 C s 92 -5.155944 4 C px 14 -4.604857 1 O s 120 3.756236 5 C py 226 -3.516839 9 C s 146 3.401578 6 C px 257 3.202237 10 N s 311 -3.110386 12 O s Vector 202 Occ=0.000000D+00 E= 1.397096D+00 MO Center= 2.6D-01, -5.9D-01, -3.2D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 12.587837 6 C s 118 -9.132190 5 C s 172 -6.471766 7 C s 37 6.403726 2 N s 120 -6.239398 5 C py 41 6.027637 2 N s 68 -4.853492 3 O s 146 -4.874563 6 C px 227 4.465681 9 C px 93 4.441801 4 C py Vector 203 Occ=0.000000D+00 E= 1.402706D+00 MO Center= -1.5D-01, 1.7D-01, -1.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 7.710481 5 C s 145 -6.158362 6 C s 41 5.993826 2 N s 92 -4.929034 4 C px 336 4.371743 13 C py 91 4.167596 4 C s 334 -3.771867 13 C s 14 -3.741730 1 O s 311 3.215384 12 O s 38 2.930092 2 N px Vector 204 Occ=0.000000D+00 E= 1.413590D+00 MO Center= -8.6D-02, -9.3D-02, -2.3D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.297585 13 C s 227 7.966441 9 C px 172 -6.568468 7 C s 93 -6.017643 4 C py 311 5.940116 12 O s 284 -5.649119 11 O s 14 5.089203 1 O s 42 -4.949712 2 N px 37 -4.653436 2 N s 260 -4.672345 10 N pz Vector 205 Occ=0.000000D+00 E= 1.421347D+00 MO Center= 9.1D-01, 3.5D-01, 3.7D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 11.352329 7 C s 227 -6.207942 9 C px 226 -5.379447 9 C s 173 -4.464122 7 C px 118 3.401097 5 C s 14 -3.324289 1 O s 68 3.285422 3 O s 91 -3.131998 4 C s 174 -2.976351 7 C py 391 -2.764956 16 H s Vector 206 Occ=0.000000D+00 E= 1.430406D+00 MO Center= -2.4D-01, 2.8D-01, -8.3D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 119 6.688590 5 C px 257 -6.004875 10 N s 147 5.956581 6 C py 284 5.984088 11 O s 92 5.867734 4 C px 340 4.735263 13 C py 68 -4.340693 3 O s 258 3.691667 10 N px 42 -3.626100 2 N px 95 3.643800 4 C s Vector 207 Occ=0.000000D+00 E= 1.444965D+00 MO Center= 4.3D-01, -2.7D-01, -2.0D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 6.586714 9 C s 173 6.384958 7 C px 68 6.219727 3 O s 95 -5.297567 4 C s 149 5.307813 6 C s 227 4.737522 9 C px 42 4.539599 2 N px 14 -4.068933 1 O s 231 -3.949157 9 C px 365 -3.894470 14 O s Vector 208 Occ=0.000000D+00 E= 1.460379D+00 MO Center= 1.5D-01, -7.3D-01, -1.7D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.707348 13 C s 149 7.205482 6 C s 172 7.218428 7 C s 147 -6.918933 6 C py 95 -6.025012 4 C s 174 -5.440460 7 C py 228 4.446964 9 C py 91 -4.400408 4 C s 145 -4.038213 6 C s 257 -3.927853 10 N s Vector 209 Occ=0.000000D+00 E= 1.471727D+00 MO Center= -7.5D-02, -4.5D-01, -1.4D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 10.073263 5 C s 334 9.145017 13 C s 92 -7.769368 4 C px 149 7.420122 6 C s 91 -7.309108 4 C s 226 -7.137522 9 C s 95 -6.256352 4 C s 228 6.048685 9 C py 68 5.944085 3 O s 119 -5.501742 5 C px Vector 210 Occ=0.000000D+00 E= 1.483058D+00 MO Center= 2.1D-01, -6.7D-01, -1.6D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.520957 13 C s 172 -10.401526 7 C s 119 9.855780 5 C px 92 8.431667 4 C px 147 7.626429 6 C py 91 6.465939 4 C s 93 -6.495423 4 C py 118 -5.357772 5 C s 68 3.820133 3 O s 41 -3.549589 2 N s Vector 211 Occ=0.000000D+00 E= 1.494394D+00 MO Center= 2.2D-01, -1.6D-01, 2.0D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 14.911111 13 C s 91 -13.130804 4 C s 95 7.533142 4 C s 149 -7.548585 6 C s 145 -7.290454 6 C s 173 7.106396 7 C px 147 -5.824797 6 C py 174 -5.545417 7 C py 93 -5.386917 4 C py 228 5.153806 9 C py Vector 212 Occ=0.000000D+00 E= 1.509313D+00 MO Center= 3.0D-01, -1.9D-01, -8.2D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 9.757047 9 C s 334 -9.390387 13 C s 41 6.213349 2 N s 145 5.141205 6 C s 335 -5.034620 13 C px 118 -4.346132 5 C s 93 4.291555 4 C py 172 -3.403193 7 C s 120 -3.375104 5 C py 68 -3.119393 3 O s Vector 213 Occ=0.000000D+00 E= 1.515096D+00 MO Center= 7.7D-02, -3.6D-01, -2.6D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 9.743156 6 C s 95 -8.635840 4 C s 226 -7.442012 9 C s 91 5.881666 4 C s 284 -4.565492 11 O s 145 -4.474844 6 C s 334 4.460566 13 C s 337 4.076034 13 C pz 119 3.787435 5 C px 177 -3.395539 7 C px Vector 214 Occ=0.000000D+00 E= 1.524774D+00 MO Center= 2.3D-01, 5.6D-01, 1.3D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.315341 5 C s 226 -6.186560 9 C s 227 -5.835359 9 C px 172 5.298897 7 C s 173 -4.850386 7 C px 91 -4.398980 4 C s 257 -4.262770 10 N s 92 -4.151737 4 C px 284 3.618403 11 O s 119 -3.124598 5 C px Vector 215 Occ=0.000000D+00 E= 1.531889D+00 MO Center= -1.2D-02, 1.8D-01, -3.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 7.115696 4 C py 334 -7.145906 13 C s 336 5.556151 13 C py 226 5.101802 9 C s 147 -4.998964 6 C py 173 4.908564 7 C px 91 4.715586 4 C s 284 -4.575880 11 O s 227 4.535632 9 C px 119 -4.272251 5 C px Vector 216 Occ=0.000000D+00 E= 1.546212D+00 MO Center= -4.7D-02, -3.2D-01, -1.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.180891 6 C s 95 -9.355780 4 C s 147 -7.410069 6 C py 173 6.612909 7 C px 119 -6.134484 5 C px 226 5.799820 9 C s 365 -5.236902 14 O s 174 -5.055363 7 C py 145 -4.816518 6 C s 227 4.418992 9 C px Vector 217 Occ=0.000000D+00 E= 1.551187D+00 MO Center= 9.4D-01, -7.3D-01, 6.4D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 10.887202 4 C s 172 -9.949304 7 C s 145 9.264685 6 C s 118 -7.938375 5 C s 226 7.287147 9 C s 120 -5.912244 5 C py 124 -5.492009 5 C py 381 -5.053224 15 H s 334 -5.023527 13 C s 146 -4.930584 6 C px Vector 218 Occ=0.000000D+00 E= 1.571415D+00 MO Center= -1.4D-01, 1.9D-01, -9.6D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 18.713397 9 C s 172 -10.571870 7 C s 173 10.404414 7 C px 118 -8.325800 5 C s 227 6.879296 9 C px 147 -5.123342 6 C py 120 -4.020764 5 C py 145 3.449597 6 C s 336 -3.444444 13 C py 92 2.564273 4 C px Vector 219 Occ=0.000000D+00 E= 1.587920D+00 MO Center= 2.3D-01, -3.3D-02, -3.0D-03, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 14.029189 13 C s 226 -7.271877 9 C s 227 5.717945 9 C px 93 -5.175241 4 C py 68 4.656921 3 O s 337 4.250412 13 C pz 335 4.170058 13 C px 228 3.860046 9 C py 14 -3.641419 1 O s 229 3.289888 9 C pz Vector 220 Occ=0.000000D+00 E= 1.595989D+00 MO Center= 1.7D+00, 6.6D-01, 6.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.540618 5 C s 95 5.791117 4 C s 150 5.179710 6 C px 149 -5.046484 6 C s 203 4.516918 8 O s 91 -4.153649 4 C s 401 -4.173782 17 H s 145 -4.034232 6 C s 146 3.389205 6 C px 172 3.402705 7 C s Vector 221 Occ=0.000000D+00 E= 1.614952D+00 MO Center= -3.2D-01, 4.7D-01, -3.2D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 14.302482 4 C s 118 -8.815731 5 C s 145 8.850768 6 C s 172 -7.624235 7 C s 334 -7.580583 13 C s 119 4.478589 5 C px 336 4.064913 13 C py 41 -3.299357 2 N s 174 3.305596 7 C py 147 2.968813 6 C py Vector 222 Occ=0.000000D+00 E= 1.639904D+00 MO Center= -3.1D-02, -1.4D-01, 1.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -8.892333 9 C s 149 8.342233 6 C s 172 8.014050 7 C s 95 -5.977718 4 C s 334 5.588726 13 C s 118 4.238434 5 C s 411 -4.239069 18 H s 173 -4.117697 7 C px 227 -3.565663 9 C px 178 3.387527 7 C py Vector 223 Occ=0.000000D+00 E= 1.650346D+00 MO Center= 1.1D+00, -1.3D-01, 1.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.021994 6 C s 150 4.739484 6 C px 177 -4.658443 7 C px 334 4.412978 13 C s 95 -4.083001 4 C s 145 -3.512093 6 C s 146 3.489371 6 C px 391 -3.460162 16 H s 258 -3.318569 10 N px 284 -3.235849 11 O s Vector 224 Occ=0.000000D+00 E= 1.681118D+00 MO Center= -2.7D-01, 2.4D-01, -1.0D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.078974 13 C s 284 -3.544262 11 O s 227 3.271851 9 C px 336 2.721968 13 C py 361 -2.718121 14 O s 365 2.554667 14 O s 41 -2.440884 2 N s 257 2.352299 10 N s 145 -2.339638 6 C s 229 2.304315 9 C pz Vector 225 Occ=0.000000D+00 E= 1.686130D+00 MO Center= -1.0D-01, -6.8D-01, -2.4D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 5.396970 9 C s 91 3.452011 4 C s 149 3.244271 6 C s 173 2.900529 7 C px 365 -2.625537 14 O s 172 -2.315085 7 C s 227 2.280278 9 C px 95 -2.166006 4 C s 421 1.674868 19 H s 124 -1.628928 5 C py Vector 226 Occ=0.000000D+00 E= 1.717524D+00 MO Center= -4.8D-02, 3.6D-01, -2.6D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.843030 10 N s 91 6.931876 4 C s 149 -5.659490 6 C s 227 5.097309 9 C px 284 -5.111207 11 O s 336 4.899011 13 C py 253 4.644376 10 N s 231 4.145363 9 C px 334 -4.142596 13 C s 173 3.928882 7 C px Vector 227 Occ=0.000000D+00 E= 1.733447D+00 MO Center= -6.8D-02, -6.1D-01, -2.3D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 4.857815 10 N s 149 4.051486 6 C s 232 -3.694345 9 C py 118 -3.609557 5 C s 284 -3.550670 11 O s 335 -3.411978 13 C px 95 -3.095463 4 C s 178 2.901431 7 C py 145 2.737125 6 C s 228 -2.723533 9 C py Vector 228 Occ=0.000000D+00 E= 1.743318D+00 MO Center= 4.3D-01, -3.8D-01, 2.3D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.071541 6 C s 95 -6.792501 4 C s 172 -6.295593 7 C s 226 4.570320 9 C s 91 3.976304 4 C s 124 -3.579220 5 C py 150 -3.325050 6 C px 411 -3.114784 18 H s 145 3.014611 6 C s 335 -2.966995 13 C px Vector 229 Occ=0.000000D+00 E= 1.761184D+00 MO Center= 7.8D-02, -2.7D-01, 2.6D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.020619 7 C s 228 2.734538 9 C py 253 -2.675498 10 N s 147 -2.596344 6 C py 91 -2.573605 4 C s 173 2.385112 7 C px 68 -2.368895 3 O s 41 2.334963 2 N s 311 2.304011 12 O s 229 2.183456 9 C pz Vector 230 Occ=0.000000D+00 E= 1.767669D+00 MO Center= -2.3D-01, 8.8D-01, 4.0D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.338210 7 C s 149 4.305662 6 C s 95 -3.165517 4 C s 226 -3.054065 9 C s 118 -2.751466 5 C s 231 -2.750743 9 C px 411 -2.635769 18 H s 37 2.535169 2 N s 41 2.406000 2 N s 199 -2.411649 8 O s Vector 231 Occ=0.000000D+00 E= 1.794339D+00 MO Center= -5.4D-01, 3.5D-01, -7.5D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 9.218694 10 N s 334 -6.625953 13 C s 91 6.173446 4 C s 335 -5.280032 13 C px 93 4.890356 4 C py 228 -4.468522 9 C py 232 -3.689454 9 C py 311 -3.610232 12 O s 37 3.145767 2 N s 284 -3.157518 11 O s Vector 232 Occ=0.000000D+00 E= 1.798147D+00 MO Center= -2.4D-01, -9.6D-01, -2.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 10.221608 4 C s 37 -7.206094 2 N s 257 5.697612 10 N s 284 -3.590827 11 O s 146 -3.440992 6 C px 150 -3.288137 6 C px 336 3.155999 13 C py 93 -2.994547 4 C py 199 -2.848810 8 O s 118 -2.757569 5 C s Vector 233 Occ=0.000000D+00 E= 1.810452D+00 MO Center= -4.0D-01, 4.2D-01, 2.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 11.300020 9 C s 41 9.311809 2 N s 257 8.426019 10 N s 95 -6.450353 4 C s 253 -6.215897 10 N s 311 -5.993888 12 O s 149 5.820067 6 C s 172 -5.071596 7 C s 14 -3.492039 1 O s 68 -3.481758 3 O s Vector 234 Occ=0.000000D+00 E= 1.822462D+00 MO Center= -8.8D-01, -1.4D+00, -3.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 16.546130 2 N s 14 -8.157716 1 O s 68 -5.762673 3 O s 226 -5.753552 9 C s 97 5.572522 4 C py 257 -5.112772 10 N s 95 -5.010864 4 C s 253 4.886474 10 N s 149 4.609413 6 C s 10 3.912019 1 O s Vector 235 Occ=0.000000D+00 E= 1.846255D+00 MO Center= 3.5D-01, 4.4D-01, 2.3D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -13.227635 13 C s 91 13.050391 4 C s 226 11.623209 9 C s 118 -9.926644 5 C s 172 -7.071676 7 C s 284 6.108177 11 O s 145 6.061878 6 C s 146 -5.571374 6 C px 93 5.458655 4 C py 335 -5.455092 13 C px Vector 236 Occ=0.000000D+00 E= 1.851828D+00 MO Center= 5.0D-01, -7.5D-01, -1.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 18.836201 5 C s 91 -15.401019 4 C s 145 -13.548696 6 C s 172 5.584831 7 C s 37 4.573174 2 N s 93 4.191343 4 C py 119 -4.026438 5 C px 92 -3.784220 4 C px 173 3.685561 7 C px 14 3.618174 1 O s Vector 237 Occ=0.000000D+00 E= 1.861565D+00 MO Center= 1.6D-01, 6.4D-01, 3.7D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 12.015167 7 C s 227 -10.484440 9 C px 145 -9.453553 6 C s 173 -7.359262 7 C px 149 7.116240 6 C s 257 -6.662512 10 N s 95 -6.363257 4 C s 118 5.939804 5 C s 336 -4.863301 13 C py 311 4.821797 12 O s Vector 238 Occ=0.000000D+00 E= 1.862288D+00 MO Center= -5.2D-02, -1.6D-01, 1.9D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.096147 10 N s 228 -4.462827 9 C py 41 -3.684411 2 N s 14 3.520144 1 O s 253 3.396132 10 N s 255 -3.148460 10 N py 227 3.104557 9 C px 226 -2.956791 9 C s 390 2.938926 16 H s 118 -2.585336 5 C s Vector 239 Occ=0.000000D+00 E= 1.890969D+00 MO Center= -1.4D-01, 4.0D-01, 1.4D-04, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 5.039212 11 O s 311 -4.148328 12 O s 41 -3.433352 2 N s 341 2.677115 13 C pz 260 2.654246 10 N pz 365 2.488726 14 O s 258 2.060504 10 N px 390 1.993485 16 H s 92 1.891039 4 C px 98 -1.734569 4 C pz Vector 240 Occ=0.000000D+00 E= 1.930036D+00 MO Center= -5.9D-01, -1.6D+00, -4.4D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 10.486995 3 O s 14 -8.871222 1 O s 42 7.630910 2 N px 118 5.281644 5 C s 43 -4.782088 2 N py 145 -4.701777 6 C s 284 4.530793 11 O s 311 -3.762564 12 O s 64 -3.727666 3 O s 10 3.416746 1 O s Vector 241 Occ=0.000000D+00 E= 1.943323D+00 MO Center= 2.0D-01, 8.7D-01, 5.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 17.682810 6 C s 118 -14.236354 5 C s 149 -9.426230 6 C s 95 8.094755 4 C s 91 7.455001 4 C s 334 -7.076751 13 C s 172 -6.932496 7 C s 120 -5.610731 5 C py 174 5.579287 7 C py 146 -5.084339 6 C px Vector 242 Occ=0.000000D+00 E= 1.952483D+00 MO Center= 2.1D-01, 3.3D-01, 3.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 19.044337 6 C s 118 -15.853387 5 C s 172 -10.255356 7 C s 334 -9.017469 13 C s 311 8.931183 12 O s 41 7.379080 2 N s 226 7.116120 9 C s 14 -6.969552 1 O s 120 -6.692476 5 C py 93 6.574344 4 C py Vector 243 Occ=0.000000D+00 E= 1.966059D+00 MO Center= 1.0D-01, 4.2D-01, 2.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.065444 5 C s 172 6.075667 7 C s 226 -5.380537 9 C s 14 -4.660517 1 O s 68 3.752140 3 O s 91 -3.505959 4 C s 42 3.310277 2 N px 145 -2.924365 6 C s 43 -2.415966 2 N py 227 -2.409172 9 C px Vector 244 Occ=0.000000D+00 E= 1.980267D+00 MO Center= -3.0D-01, 5.5D-01, 2.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.440726 6 C s 118 -4.989425 5 C s 93 4.947173 4 C py 37 4.199763 2 N s 226 3.875856 9 C s 254 -3.869117 10 N px 38 3.036738 2 N px 255 2.976592 10 N py 253 -2.806437 10 N s 39 2.709347 2 N py Vector 245 Occ=0.000000D+00 E= 1.991612D+00 MO Center= 3.2D-01, -2.9D-01, -3.0D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 9.942593 13 C s 118 -8.431105 5 C s 226 -7.247491 9 C s 93 -4.548631 4 C py 172 4.029230 7 C s 37 -3.588188 2 N s 92 3.523281 4 C px 380 3.394041 15 H s 38 -3.116997 2 N px 14 -2.478804 1 O s Vector 246 Occ=0.000000D+00 E= 2.015996D+00 MO Center= -4.6D-01, -1.0D+00, -5.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.491505 13 C s 336 4.513371 13 C py 228 4.240058 9 C py 38 -3.198647 2 N px 229 3.098762 9 C pz 145 -2.915207 6 C s 174 -2.840555 7 C py 64 -2.166683 3 O s 365 2.072010 14 O s 147 -2.032447 6 C py Vector 247 Occ=0.000000D+00 E= 2.037018D+00 MO Center= 1.1D-01, 1.2D-01, 1.2D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 9.780800 13 C s 118 6.947305 5 C s 227 6.167364 9 C px 172 -4.918813 7 C s 93 -4.658531 4 C py 37 -4.610389 2 N s 229 4.451385 9 C pz 145 -4.344457 6 C s 228 3.463740 9 C py 254 -3.463593 10 N px Vector 248 Occ=0.000000D+00 E= 2.042664D+00 MO Center= -6.3D-01, 1.3D+00, 1.6D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -6.436039 13 C s 91 5.985344 4 C s 226 3.911305 9 C s 228 -3.850037 9 C py 256 -3.846488 10 N pz 172 -3.783587 7 C s 41 -3.405416 2 N s 253 3.306815 10 N s 227 2.559740 9 C px 307 2.517165 12 O s Vector 249 Occ=0.000000D+00 E= 2.064325D+00 MO Center= 1.4D-01, -6.4D-02, -3.7D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 -10.782336 7 C s 145 9.812201 6 C s 226 8.493363 9 C s 174 4.907737 7 C py 91 -3.898138 4 C s 228 -3.858544 9 C py 41 -3.045958 2 N s 149 -2.964221 6 C s 95 2.748448 4 C s 146 -2.738294 6 C px Vector 250 Occ=0.000000D+00 E= 2.100880D+00 MO Center= -4.6D-01, -7.2D-01, -3.8D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 -9.182220 13 C py 92 9.016219 4 C px 172 -9.053991 7 C s 93 -7.891563 4 C py 226 7.637254 9 C s 118 -7.559458 5 C s 145 7.437695 6 C s 38 -5.526474 2 N px 174 5.012947 7 C py 119 4.362417 5 C px Vector 251 Occ=0.000000D+00 E= 2.118943D+00 MO Center= -3.7D-01, 6.4D-01, 1.8D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 6.301607 10 N s 226 -5.520307 9 C s 145 5.124971 6 C s 172 -5.082016 7 C s 257 -4.699093 10 N s 336 3.968763 13 C py 118 -3.843244 5 C s 37 3.396770 2 N s 227 3.294587 9 C px 91 2.896160 4 C s Vector 252 Occ=0.000000D+00 E= 2.130161D+00 MO Center= 4.5D-02, 9.3D-02, -2.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 -5.259710 4 C s 37 5.186314 2 N s 95 3.871074 4 C s 149 -3.688574 6 C s 334 2.511630 13 C s 145 2.051722 6 C s 147 -1.938485 6 C py 135 -1.826741 5 C d 2 253 1.835447 10 N s 257 -1.766098 10 N s Vector 253 Occ=0.000000D+00 E= 2.159026D+00 MO Center= 8.4D-01, 8.3D-01, 5.3D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 4.637349 9 C px 253 3.884205 10 N s 172 -2.765464 7 C s 336 2.567691 13 C py 149 2.512403 6 C s 226 -2.311691 9 C s 95 -2.136014 4 C s 334 2.099270 13 C s 37 1.969146 2 N s 173 1.850307 7 C px Vector 254 Occ=0.000000D+00 E= 2.162388D+00 MO Center= -4.0D-01, 3.9D-01, 8.5D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.754668 7 C s 226 -6.226727 9 C s 227 -5.882234 9 C px 253 5.653364 10 N s 37 -5.169828 2 N s 336 -5.044445 13 C py 173 -4.514737 7 C px 149 4.315546 6 C s 118 4.106581 5 C s 95 -3.341577 4 C s Vector 255 Occ=0.000000D+00 E= 2.171784D+00 MO Center= -5.2D-02, -2.8D-01, -2.5D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.272185 7 C s 227 -3.156064 9 C px 253 -2.961878 10 N s 145 -2.866107 6 C s 390 -2.796045 16 H s 162 2.456437 6 C d 2 146 2.407161 6 C px 199 2.305918 8 O s 120 2.293134 5 C py 173 -2.168491 7 C px Vector 256 Occ=0.000000D+00 E= 2.198685D+00 MO Center= 1.7D-01, -1.2D+00, -1.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 7.569187 5 C s 92 -6.939855 4 C px 37 -6.707551 2 N s 336 4.024733 13 C py 226 -3.998064 9 C s 39 -3.428998 2 N py 119 -3.370434 5 C px 227 2.809465 9 C px 145 -2.649555 6 C s 131 2.527089 5 C d -2 Vector 257 Occ=0.000000D+00 E= 2.240899D+00 MO Center= -4.7D-01, -5.7D-01, -4.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.212994 4 C s 336 5.077275 13 C py 37 -4.801957 2 N s 149 3.740430 6 C s 380 -3.078300 15 H s 95 -2.950910 4 C s 390 2.719639 16 H s 131 -2.340874 5 C d -2 172 -2.320003 7 C s 64 2.130291 3 O s Vector 258 Occ=0.000000D+00 E= 2.272508D+00 MO Center= -1.5D-01, -7.2D-01, -2.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.668913 6 C s 172 -4.810634 7 C s 91 4.444491 4 C s 149 -4.156392 6 C s 118 -3.999806 5 C s 95 3.333674 4 C s 174 2.903058 7 C py 199 2.472029 8 O s 400 -2.315105 17 H s 228 -2.260411 9 C py Vector 259 Occ=0.000000D+00 E= 2.297913D+00 MO Center= -3.5D-01, -3.6D-01, -2.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.564690 7 C s 334 5.936324 13 C s 226 -5.241876 9 C s 145 -4.659986 6 C s 149 4.429946 6 C s 227 -3.973415 9 C px 228 3.717989 9 C py 95 -3.606148 4 C s 336 -3.115041 13 C py 91 -3.010625 4 C s Vector 260 Occ=0.000000D+00 E= 2.327543D+00 MO Center= -4.7D-01, 1.0D+00, -1.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 -2.395996 10 N s 228 2.366583 9 C py 173 2.209744 7 C px 174 -2.211270 7 C py 227 2.052339 9 C px 226 1.912738 9 C s 147 -1.842082 6 C py 334 1.574137 13 C s 311 -1.560009 12 O s 229 1.505611 9 C pz Vector 261 Occ=0.000000D+00 E= 2.360819D+00 MO Center= -3.8D-01, 1.1D-01, -5.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.861911 6 C s 95 -3.938384 4 C s 226 -3.292664 9 C s 172 3.182240 7 C s 145 -2.644297 6 C s 37 -2.459323 2 N s 91 2.262512 4 C s 173 -2.227014 7 C px 118 2.080211 5 C s 227 -2.012345 9 C px Vector 262 Occ=0.000000D+00 E= 2.409019D+00 MO Center= -3.6D-01, 7.7D-01, -1.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.988452 13 C s 91 -5.994120 4 C s 118 4.990099 5 C s 226 -4.508346 9 C s 199 4.270137 8 O s 361 -4.171438 14 O s 93 -3.011193 4 C py 172 2.759878 7 C s 228 2.770396 9 C py 257 2.743178 10 N s Vector 263 Occ=0.000000D+00 E= 2.440170D+00 MO Center= -3.3D-01, -8.6D-01, -2.7D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 4.080113 8 O s 400 -3.440566 17 H s 226 -3.281687 9 C s 227 2.914748 9 C px 334 2.776054 13 C s 337 2.233930 13 C pz 336 1.881508 13 C py 118 1.749801 5 C s 228 1.591795 9 C py 200 1.579000 8 O px Vector 264 Occ=0.000000D+00 E= 2.472599D+00 MO Center= 3.9D-01, 8.7D-01, 3.1D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.046891 13 C s 400 -5.160972 17 H s 199 4.789079 8 O s 226 -3.679684 9 C s 200 2.728291 8 O px 361 -2.678961 14 O s 118 2.480788 5 C s 91 -2.258187 4 C s 228 2.261109 9 C py 227 2.192981 9 C px Vector 265 Occ=0.000000D+00 E= 2.515734D+00 MO Center= 2.8D-02, 2.6D-01, -5.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 6.831954 8 O s 361 6.663400 14 O s 172 -5.634721 7 C s 149 -4.217340 6 C s 337 4.143538 13 C pz 420 -3.891656 19 H s 226 -3.621074 9 C s 227 3.156138 9 C px 201 -2.953891 8 O py 174 -2.912197 7 C py Vector 266 Occ=0.000000D+00 E= 2.535518D+00 MO Center= 1.3D+00, 1.3D+00, 6.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 6.234071 8 O s 203 4.325429 8 O s 149 -3.926866 6 C s 172 -3.831216 7 C s 95 3.559208 4 C s 174 -3.550098 7 C py 178 -3.088358 7 C py 334 3.093119 13 C s 361 -3.032217 14 O s 118 3.009908 5 C s Vector 267 Occ=0.000000D+00 E= 2.565145D+00 MO Center= -4.5D-01, 4.4D-01, -1.0D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.832607 6 C s 95 -7.254345 4 C s 336 6.367033 13 C py 420 -6.137499 19 H s 226 -5.981760 9 C s 172 5.756762 7 C s 92 -4.076234 4 C px 93 3.755133 4 C py 231 -3.706499 9 C px 178 3.559052 7 C py Vector 268 Occ=0.000000D+00 E= 2.587560D+00 MO Center= 4.5D-01, 6.9D-01, 1.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 9.180738 7 C s 91 -7.346809 4 C s 226 -6.589504 9 C s 334 6.012555 13 C s 199 -4.142435 8 O s 400 3.334382 17 H s 390 -3.183042 16 H s 380 2.766381 15 H s 162 2.680555 6 C d 2 365 2.631333 14 O s Vector 269 Occ=0.000000D+00 E= 2.620439D+00 MO Center= 1.6D+00, 1.1D+00, 6.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.038481 7 C s 149 3.975603 6 C s 95 -3.753688 4 C s 390 -3.449464 16 H s 189 3.191927 7 C d 2 162 2.974141 6 C d 2 226 -2.896414 9 C s 380 2.552199 15 H s 91 -2.470163 4 C s 361 2.388366 14 O s Vector 270 Occ=0.000000D+00 E= 2.684298D+00 MO Center= -7.1D-01, 1.3D-01, -2.1D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 5.856070 13 C s 118 5.799831 5 C s 253 5.040987 10 N s 91 -4.995969 4 C s 280 -4.069906 11 O s 37 3.899594 2 N s 10 -3.733353 1 O s 226 -3.603708 9 C s 145 -3.207106 6 C s 92 -2.762789 4 C px Vector 271 Occ=0.000000D+00 E= 2.697484D+00 MO Center= -4.2D-01, 1.8D-01, 2.5D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 4.604500 10 N s 307 -3.488022 12 O s 257 -3.105644 10 N s 118 -2.780594 5 C s 64 -2.403460 3 O s 227 -2.359288 9 C px 91 2.278002 4 C s 149 2.282518 6 C s 173 -2.109605 7 C px 280 -2.021612 11 O s Vector 272 Occ=0.000000D+00 E= 2.707650D+00 MO Center= -7.7D-01, -1.7D+00, -3.9D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 8.019990 2 N s 10 -4.470462 1 O s 149 4.211549 6 C s 64 -4.103021 3 O s 95 -3.673251 4 C s 253 -3.654438 10 N s 336 -2.821974 13 C py 12 -2.684253 1 O py 65 -2.681199 3 O px 39 -2.545406 2 N py Vector 273 Occ=0.000000D+00 E= 2.736148D+00 MO Center= -8.9D-01, 2.4D+00, 8.8D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 6.380796 11 O s 307 -6.231907 12 O s 256 6.157448 10 N pz 254 5.245641 10 N px 227 -4.334173 9 C px 284 3.901266 11 O s 311 -3.865035 12 O s 172 3.842053 7 C s 281 3.427179 11 O px 310 3.028071 12 O pz Vector 274 Occ=0.000000D+00 E= 2.754830D+00 MO Center= -9.7D-01, -1.9D+00, -5.2D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.995604 6 C s 95 -7.267443 4 C s 64 6.951543 3 O s 38 6.910762 2 N px 10 -4.967349 1 O s 65 4.293154 3 O px 92 -4.037653 4 C px 39 -3.986327 2 N py 334 -3.670663 13 C s 118 3.467022 5 C s Vector 275 Occ=0.000000D+00 E= 2.789558D+00 MO Center= 2.1D-02, 7.5D-02, 1.8D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.775001 6 C s 95 -9.518622 4 C s 177 -3.492015 7 C px 178 3.311995 7 C py 226 -2.483444 9 C s 230 -2.495747 9 C s 92 2.266623 4 C px 173 -2.105253 7 C px 340 -2.056004 13 C py 145 -2.041138 6 C s Vector 276 Occ=0.000000D+00 E= 2.838282D+00 MO Center= -4.2D-01, -1.6D+00, -3.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.547114 2 N s 226 -4.964629 9 C s 334 4.293487 13 C s 91 -3.703047 4 C s 257 3.211702 10 N s 68 -3.075708 3 O s 10 2.303531 1 O s 39 2.212874 2 N py 284 -1.937733 11 O s 97 1.766123 4 C py Vector 277 Occ=0.000000D+00 E= 2.855130D+00 MO Center= -5.9D-01, 1.3D+00, 5.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 9.301946 10 N s 284 -4.158983 11 O s 41 -3.842135 2 N s 336 3.211865 13 C py 226 -2.938172 9 C s 91 2.584344 4 C s 95 -2.359731 4 C s 68 2.178195 3 O s 92 -1.929546 4 C px 232 -1.885548 9 C py Vector 278 Occ=0.000000D+00 E= 2.909823D+00 MO Center= 9.3D-01, -6.3D-01, 7.6D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.646215 13 C s 41 -4.116002 2 N s 149 3.737696 6 C s 95 -2.929799 4 C s 68 2.614790 3 O s 93 -2.197571 4 C py 226 -2.117280 9 C s 361 -1.943938 14 O s 335 1.647386 13 C px 37 -1.541635 2 N s Vector 279 Occ=0.000000D+00 E= 2.923780D+00 MO Center= 1.7D+00, -2.1D-01, 4.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 -3.548185 2 N s 14 3.290917 1 O s 380 -3.035431 15 H s 172 -2.769042 7 C s 118 2.431085 5 C s 390 -2.167811 16 H s 257 -2.101532 10 N s 146 1.789007 6 C px 149 -1.743714 6 C s 42 -1.541505 2 N px Vector 280 Occ=0.000000D+00 E= 2.990171D+00 MO Center= 1.5D+00, 2.4D-01, 4.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.400488 6 C s 95 -7.336055 4 C s 172 -5.143063 7 C s 226 4.342009 9 C s 173 3.828533 7 C px 227 3.208908 9 C px 150 -2.677331 6 C px 231 -2.654011 9 C px 118 -2.483258 5 C s 334 2.495253 13 C s Vector 281 Occ=0.000000D+00 E= 3.013141D+00 MO Center= 1.3D+00, -4.0D-02, 3.6D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 1.881355 9 C s 41 1.795638 2 N s 173 1.720699 7 C px 232 1.665708 9 C py 257 -1.624317 10 N s 119 -1.586267 5 C px 147 -1.430700 6 C py 91 -1.329747 4 C s 145 -1.334465 6 C s 171 1.258300 7 C pz Vector 282 Occ=0.000000D+00 E= 3.032414D+00 MO Center= -7.3D-01, 4.6D-01, -9.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.982698 13 C s 93 -4.149031 4 C py 336 -3.366839 13 C py 91 -3.098094 4 C s 172 -3.086535 7 C s 340 2.775977 13 C py 92 2.751471 4 C px 410 -2.387083 18 H s 420 2.336730 19 H s 38 -1.973400 2 N px Vector 283 Occ=0.000000D+00 E= 3.057091D+00 MO Center= 1.2D+00, -6.1D-01, 1.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.788372 6 C s 149 -4.489308 6 C s 91 4.242778 4 C s 95 3.838086 4 C s 334 -3.677344 13 C s 118 -3.203204 5 C s 120 -3.021529 5 C py 41 -2.357900 2 N s 93 2.179600 4 C py 174 2.075203 7 C py Vector 284 Occ=0.000000D+00 E= 3.154930D+00 MO Center= 3.8D-01, -1.9D-01, 5.8D-03, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.770880 6 C s 95 4.444865 4 C s 334 -2.704933 13 C s 145 -1.881478 6 C s 232 1.685280 9 C py 257 -1.663156 10 N s 118 1.621864 5 C s 146 1.575484 6 C px 178 -1.567160 7 C py 172 1.510115 7 C s Vector 285 Occ=0.000000D+00 E= 3.186776D+00 MO Center= 6.8D-01, 2.5D-02, 1.4D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -3.197954 13 C s 145 3.149026 6 C s 340 2.727141 13 C py 118 -2.095459 5 C s 232 -1.925222 9 C py 42 -1.755198 2 N px 120 -1.740569 5 C py 95 1.504951 4 C s 410 1.493818 18 H s 14 1.358509 1 O s Vector 286 Occ=0.000000D+00 E= 3.224347D+00 MO Center= 1.5D+00, -7.0D-01, 1.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 4.356002 6 C px 120 3.938392 5 C py 91 -3.722078 4 C s 172 3.649145 7 C s 145 -3.529793 6 C s 118 3.209664 5 C s 162 -2.198639 6 C d 2 199 -2.162885 8 O s 257 -2.047665 10 N s 185 2.014731 7 C d -2 Vector 287 Occ=0.000000D+00 E= 3.251182D+00 MO Center= 1.0D+00, -1.9D-01, 2.3D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.424412 4 C s 337 1.416670 13 C pz 361 1.405589 14 O s 336 1.299388 13 C py 172 -1.278394 7 C s 334 -1.235910 13 C s 257 1.032167 10 N s 171 -0.905675 7 C pz 93 0.872511 4 C py 120 -0.794972 5 C py Vector 288 Occ=0.000000D+00 E= 3.287741D+00 MO Center= 2.9D-01, 6.7D-02, -1.5D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 6.100783 9 C s 334 -5.110580 13 C s 149 -4.259592 6 C s 172 -4.190276 7 C s 95 3.833513 4 C s 336 -3.149405 13 C py 410 2.852131 18 H s 228 -1.846144 9 C py 178 -1.665953 7 C py 340 1.521467 13 C py Vector 289 Occ=0.000000D+00 E= 3.355879D+00 MO Center= 6.5D-01, -3.3D-01, 1.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.817858 13 C s 145 -2.560488 6 C s 410 -2.468007 18 H s 226 -2.288853 9 C s 172 2.012932 7 C s 335 -1.605474 13 C px 380 1.376133 15 H s 37 -1.318714 2 N s 118 1.188798 5 C s 336 0.949888 13 C py Vector 290 Occ=0.000000D+00 E= 3.381709D+00 MO Center= 8.0D-01, -3.8D-01, 1.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.682316 5 C s 253 2.324773 10 N s 226 -1.794107 9 C s 91 -1.636873 4 C s 410 -1.499612 18 H s 149 -1.343535 6 C s 336 -1.327246 13 C py 145 -1.256584 6 C s 335 -1.153149 13 C px 173 -1.120239 7 C px Vector 291 Occ=0.000000D+00 E= 3.388806D+00 MO Center= 3.6D-01, -3.5D-01, 4.2D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.353126 13 C s 336 4.488817 13 C py 145 -4.315183 6 C s 410 -4.206227 18 H s 226 -3.754853 9 C s 118 3.592180 5 C s 174 -3.162931 7 C py 146 2.859848 6 C px 41 -2.623205 2 N s 228 2.554742 9 C py Vector 292 Occ=0.000000D+00 E= 3.435086D+00 MO Center= 7.8D-01, -5.8D-01, 7.5D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -4.612924 13 C s 91 4.340494 4 C s 145 2.948066 6 C s 149 2.683175 6 C s 95 -2.281210 4 C s 228 -2.014720 9 C py 37 -1.998066 2 N s 253 1.815773 10 N s 174 1.506588 7 C py 93 1.465253 4 C py Vector 293 Occ=0.000000D+00 E= 3.442652D+00 MO Center= 6.9D-01, 1.3D-02, 1.5D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.751963 9 C s 145 2.487377 6 C s 334 -2.321893 13 C s 149 1.796753 6 C s 37 1.724978 2 N s 257 1.657125 10 N s 93 1.609137 4 C py 95 -1.589651 4 C s 185 1.413706 7 C d -2 311 -1.194648 12 O s Vector 294 Occ=0.000000D+00 E= 3.475328D+00 MO Center= 7.3D-01, -9.3D-02, 1.3D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.842358 4 C s 118 -5.829155 5 C s 172 -3.477891 7 C s 145 2.792303 6 C s 92 2.379581 4 C px 146 -2.297684 6 C px 119 2.283668 5 C px 390 1.883897 16 H s 174 1.736597 7 C py 120 -1.406930 5 C py Vector 295 Occ=0.000000D+00 E= 3.480166D+00 MO Center= 1.0D+00, -7.2D-01, 9.8D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.177917 5 C s 226 -3.817485 9 C s 145 3.196994 6 C s 173 -2.853711 7 C px 93 2.731119 4 C py 336 2.571550 13 C py 380 -2.225065 15 H s 120 -1.806964 5 C py 147 1.735598 6 C py 92 -1.591474 4 C px Vector 296 Occ=0.000000D+00 E= 3.502024D+00 MO Center= 9.2D-01, -3.5D-01, 1.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 2.725749 6 C px 37 2.634635 2 N s 95 2.541467 4 C s 91 -2.242634 4 C s 253 1.988658 10 N s 149 -1.920089 6 C s 145 1.672651 6 C s 257 -1.668522 10 N s 41 -1.645937 2 N s 392 -1.492957 16 H s Vector 297 Occ=0.000000D+00 E= 3.513634D+00 MO Center= 7.3D-01, -3.2D-01, 1.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.191302 5 C s 91 -3.425491 4 C s 92 -2.709690 4 C px 149 -2.295248 6 C s 119 -2.149577 5 C px 336 1.994030 13 C py 227 1.855676 9 C px 95 1.762513 4 C s 229 1.601600 9 C pz 228 1.503709 9 C py Vector 298 Occ=0.000000D+00 E= 3.530779D+00 MO Center= 6.5D-01, -2.6D-01, 4.7D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 337 2.886716 13 C pz 334 2.736858 13 C s 92 2.415314 4 C px 365 1.799578 14 O s 145 -1.784916 6 C s 284 1.789506 11 O s 361 1.720120 14 O s 119 1.507914 5 C px 162 1.502913 6 C d 2 93 -1.483228 4 C py Vector 299 Occ=0.000000D+00 E= 3.551436D+00 MO Center= 4.7D-01, -1.2D-01, 7.3D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.958632 6 C s 91 4.673237 4 C s 95 -4.672657 4 C s 172 -2.998224 7 C s 118 -2.855605 5 C s 334 2.029713 13 C s 410 -1.757061 18 H s 119 1.720526 5 C px 229 1.702809 9 C pz 146 -1.646662 6 C px Vector 300 Occ=0.000000D+00 E= 3.590970D+00 MO Center= 1.0D+00, 2.1D-01, 3.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.026599 6 C s 172 -4.814974 7 C s 199 3.464591 8 O s 149 -2.666228 6 C s 173 -2.100025 7 C px 253 2.098890 10 N s 95 2.015480 4 C s 201 -1.894005 8 O py 124 -1.739232 5 C py 178 -1.663116 7 C py Vector 301 Occ=0.000000D+00 E= 3.619846D+00 MO Center= 1.1D+00, -2.1D-01, 2.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.366684 6 C s 95 -4.587477 4 C s 228 3.286099 9 C py 257 -3.215149 10 N s 174 -2.962454 7 C py 226 -2.685099 9 C s 41 2.498857 2 N s 172 2.456710 7 C s 177 -2.223113 7 C px 334 2.218953 13 C s Vector 302 Occ=0.000000D+00 E= 3.648273D+00 MO Center= 8.9D-01, -9.4D-02, 1.7D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.324846 6 C s 146 -2.807772 6 C px 149 -2.306678 6 C s 334 2.078167 13 C s 95 1.905537 4 C s 410 -1.870243 18 H s 118 -1.630480 5 C s 172 -1.571678 7 C s 361 -1.547199 14 O s 391 1.465124 16 H s Vector 303 Occ=0.000000D+00 E= 3.666022D+00 MO Center= 6.5D-01, -3.1D-01, 4.6D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 2.439356 9 C px 334 2.062128 13 C s 337 1.954410 13 C pz 118 -1.752507 5 C s 361 1.379707 14 O s 365 1.327607 14 O s 172 -1.228217 7 C s 173 1.205962 7 C px 37 1.187443 2 N s 91 -1.131867 4 C s Vector 304 Occ=0.000000D+00 E= 3.688877D+00 MO Center= 1.2D+00, -1.2D-01, 2.6D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 2.933822 4 C px 336 -2.437323 13 C py 145 -2.046443 6 C s 226 1.902266 9 C s 118 -1.652593 5 C s 120 1.626741 5 C py 199 -1.484971 8 O s 361 1.455537 14 O s 93 -1.367648 4 C py 39 1.287581 2 N py Vector 305 Occ=0.000000D+00 E= 3.701167D+00 MO Center= 8.1D-01, -1.9D-01, 1.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.433169 4 C s 149 3.520026 6 C s 334 -3.138824 13 C s 95 -3.098518 4 C s 335 -1.955071 13 C px 118 -1.795979 5 C s 229 -1.529631 9 C pz 228 -1.502228 9 C py 37 -1.364570 2 N s 119 1.274401 5 C px Vector 306 Occ=0.000000D+00 E= 3.721088D+00 MO Center= 8.0D-01, -4.1D-01, 6.8D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.121740 6 C s 118 -6.747797 5 C s 226 -4.680221 9 C s 120 -3.601344 5 C py 149 -3.329958 6 C s 146 -2.714922 6 C px 95 2.266936 4 C s 335 1.936978 13 C px 336 1.902031 13 C py 93 1.874998 4 C py Vector 307 Occ=0.000000D+00 E= 3.749781D+00 MO Center= 3.5D-01, -8.1D-02, -1.1D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.618200 2 N s 93 2.348419 4 C py 120 -1.439353 5 C py 172 -1.331102 7 C s 410 -1.277443 18 H s 174 -1.221682 7 C py 226 1.222367 9 C s 95 -1.066689 4 C s 336 0.983390 13 C py 92 -0.961022 4 C px Vector 308 Occ=0.000000D+00 E= 3.757995D+00 MO Center= 6.8D-01, -3.3D-01, 1.6D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 7.133845 5 C s 91 -4.573533 4 C s 172 -4.218896 7 C s 95 3.508142 4 C s 334 3.501872 13 C s 149 -3.453841 6 C s 92 -3.258610 4 C px 226 -2.856878 9 C s 337 2.452345 13 C pz 227 2.271050 9 C px Vector 309 Occ=0.000000D+00 E= 3.762234D+00 MO Center= 3.2D-01, 4.5D-03, -2.3D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.433320 5 C s 334 -4.293685 13 C s 336 3.879541 13 C py 145 -3.299299 6 C s 93 3.235987 4 C py 91 3.120580 4 C s 92 -3.111710 4 C px 227 2.412493 9 C px 149 2.363781 6 C s 95 -2.129834 4 C s Vector 310 Occ=0.000000D+00 E= 3.788757D+00 MO Center= 2.3D-01, -1.7D-01, -1.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -6.130781 13 C s 226 5.617879 9 C s 337 -4.225656 13 C pz 410 3.547190 18 H s 361 -2.842952 14 O s 172 -2.119170 7 C s 149 2.088247 6 C s 333 -2.070301 13 C pz 145 2.034729 6 C s 95 -1.764105 4 C s Vector 311 Occ=0.000000D+00 E= 3.806762D+00 MO Center= 6.6D-01, -5.9D-01, 6.9D-03, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.324491 7 C s 118 -4.204986 5 C s 226 -2.845146 9 C s 91 2.606426 4 C s 145 -2.468538 6 C s 92 2.408626 4 C px 149 -2.401488 6 C s 119 2.213302 5 C px 95 2.066066 4 C s 174 -1.993440 7 C py Vector 312 Occ=0.000000D+00 E= 3.829067D+00 MO Center= 3.6D-01, -5.9D-01, -1.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.837386 4 C s 336 2.930927 13 C py 226 -2.042539 9 C s 93 1.852208 4 C py 334 -1.840492 13 C s 227 1.775833 9 C px 68 1.623841 3 O s 149 -1.413295 6 C s 410 1.418851 18 H s 41 -1.365955 2 N s Vector 313 Occ=0.000000D+00 E= 3.836278D+00 MO Center= 6.4D-01, -3.1D-01, 9.0D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.300157 4 C s 226 -2.826932 9 C s 92 2.399714 4 C px 119 2.241555 5 C px 118 -1.972927 5 C s 257 1.941050 10 N s 336 1.756891 13 C py 147 1.692619 6 C py 41 -1.395738 2 N s 14 1.289858 1 O s Vector 314 Occ=0.000000D+00 E= 3.854215D+00 MO Center= 5.5D-01, -1.8D-01, 6.1D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.911749 4 C s 226 -3.724307 9 C s 336 2.186282 13 C py 334 -2.035131 13 C s 147 1.732299 6 C py 41 -1.538961 2 N s 119 1.404244 5 C px 174 1.400199 7 C py 257 1.387392 10 N s 97 -1.305432 4 C py Vector 315 Occ=0.000000D+00 E= 3.877692D+00 MO Center= 5.7D-01, 7.2D-01, 3.1D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 8.087187 9 C s 172 -6.330748 7 C s 118 -4.622046 5 C s 145 4.084568 6 C s 334 -3.583918 13 C s 410 2.643959 18 H s 173 2.592276 7 C px 92 2.578223 4 C px 227 2.220644 9 C px 336 -1.988397 13 C py Vector 316 Occ=0.000000D+00 E= 3.923891D+00 MO Center= 6.9D-01, 2.1D-01, 2.0D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.398989 7 C s 145 -6.233224 6 C s 226 -5.508441 9 C s 118 4.480812 5 C s 334 3.914063 13 C s 174 -3.160652 7 C py 228 3.086296 9 C py 91 -2.810222 4 C s 146 2.627513 6 C px 390 -2.590988 16 H s Vector 317 Occ=0.000000D+00 E= 3.933567D+00 MO Center= 9.6D-01, 8.8D-02, 2.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.810648 7 C s 226 -3.972208 9 C s 145 -2.200437 6 C s 149 2.186180 6 C s 174 -2.121999 7 C py 173 -1.998107 7 C px 95 -1.980396 4 C s 199 1.875640 8 O s 227 -1.844160 9 C px 147 -1.476287 6 C py Vector 318 Occ=0.000000D+00 E= 3.954971D+00 MO Center= 6.8D-01, 2.8D-01, 2.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.891668 13 C s 118 5.082844 5 C s 149 -4.281633 6 C s 95 3.997150 4 C s 91 -3.750680 4 C s 145 -3.717412 6 C s 226 -3.155904 9 C s 92 -2.249222 4 C px 172 2.172578 7 C s 335 1.983689 13 C px Vector 319 Occ=0.000000D+00 E= 3.986635D+00 MO Center= 1.1D+00, 3.4D-01, 4.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.008229 6 C s 95 -3.446428 4 C s 91 2.650904 4 C s 118 -2.275126 5 C s 119 1.795779 5 C px 334 -1.706000 13 C s 335 -1.711951 13 C px 233 -1.591949 9 C pz 92 1.572279 4 C px 226 1.475029 9 C s Vector 320 Occ=0.000000D+00 E= 4.006684D+00 MO Center= 1.1D-01, -4.4D-01, -6.2D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.793187 4 C s 172 -2.657053 7 C s 149 2.425465 6 C s 226 2.365109 9 C s 95 -2.156645 4 C s 232 -2.009229 9 C py 227 1.952547 9 C px 173 1.904342 7 C px 118 -1.780891 5 C s 178 1.655641 7 C py Vector 321 Occ=0.000000D+00 E= 4.021408D+00 MO Center= 3.8D-02, 1.7D-01, -2.3D-03, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.952362 6 C s 95 -4.843360 4 C s 334 3.728353 13 C s 145 -3.421266 6 C s 226 -2.853263 9 C s 172 2.544845 7 C s 91 -2.371721 4 C s 162 -2.266051 6 C d 2 135 -2.194177 5 C d 2 92 2.133512 4 C px Vector 322 Occ=0.000000D+00 E= 4.037861D+00 MO Center= -4.8D-02, -5.6D-01, -4.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.682699 9 C s 257 -2.142339 10 N s 149 2.044915 6 C s 334 -1.723636 13 C s 95 -1.637290 4 C s 131 1.605712 5 C d -2 119 1.586524 5 C px 162 1.537619 6 C d 2 38 1.469079 2 N px 227 -1.451724 9 C px Vector 323 Occ=0.000000D+00 E= 4.081811D+00 MO Center= -3.6D-01, 4.3D-01, -9.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.004314 4 C s 227 1.690121 9 C px 145 -1.556943 6 C s 119 1.415754 5 C px 226 -1.284911 9 C s 253 1.277894 10 N s 336 1.231391 13 C py 147 1.203410 6 C py 233 -1.187668 9 C pz 334 0.979437 13 C s Vector 324 Occ=0.000000D+00 E= 4.092095D+00 MO Center= 8.6D-01, -6.2D-02, 1.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 5.424866 13 C s 227 3.769779 9 C px 173 2.966385 7 C px 118 -2.461950 5 C s 147 -1.895718 6 C py 336 1.872164 13 C py 95 1.682692 4 C s 149 -1.609005 6 C s 229 1.507702 9 C pz 203 -1.351625 8 O s Vector 325 Occ=0.000000D+00 E= 4.104711D+00 MO Center= 1.3D+00, -5.8D-01, 1.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 173 2.480898 7 C px 227 2.299879 9 C px 118 -2.187856 5 C s 172 -2.066770 7 C s 334 1.897059 13 C s 147 -1.791889 6 C py 145 1.747224 6 C s 226 1.541881 9 C s 380 -1.232457 15 H s 116 -1.142859 5 C py Vector 326 Occ=0.000000D+00 E= 4.123649D+00 MO Center= 1.4D+00, -2.7D-01, 2.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.897230 6 C s 95 -3.349772 4 C s 172 3.120635 7 C s 145 -2.920451 6 C s 91 -2.399799 4 C s 231 -2.210683 9 C px 41 1.730756 2 N s 226 -1.633518 9 C s 178 1.620228 7 C py 118 1.384777 5 C s Vector 327 Occ=0.000000D+00 E= 4.136769D+00 MO Center= 4.7D-01, 2.3D-01, -1.2D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.816681 6 C s 95 -4.868424 4 C s 227 1.901735 9 C px 178 1.742985 7 C py 177 -1.673295 7 C px 390 1.615562 16 H s 92 1.570290 4 C px 93 -1.555390 4 C py 253 1.556067 10 N s 185 1.528488 7 C d -2 Vector 328 Occ=0.000000D+00 E= 4.144394D+00 MO Center= 5.9D-01, -4.4D-01, 4.6D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.325254 6 C s 334 2.666567 13 C s 95 -2.385754 4 C s 41 -1.743597 2 N s 119 -1.434424 5 C px 177 -1.353584 7 C px 162 -1.329461 6 C d 2 390 1.216289 16 H s 239 -1.159059 9 C d -2 173 -1.097095 7 C px Vector 329 Occ=0.000000D+00 E= 4.162714D+00 MO Center= 1.6D+00, -9.7D-01, 2.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 1.477127 4 C py 119 -1.446646 5 C px 172 1.366598 7 C s 239 -1.348427 9 C d -2 336 1.143788 13 C py 147 -1.008013 6 C py 37 0.837646 2 N s 256 0.814746 10 N pz 146 0.770603 6 C px 120 -0.766424 5 C py Vector 330 Occ=0.000000D+00 E= 4.192631D+00 MO Center= 5.9D-01, -1.6D-01, 9.4D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.915020 6 C s 95 -4.871919 4 C s 91 4.596209 4 C s 118 -3.185054 5 C s 226 2.733409 9 C s 37 -2.573916 2 N s 334 -1.840052 13 C s 178 1.749644 7 C py 104 1.718563 4 C d -2 380 1.646782 15 H s Vector 331 Occ=0.000000D+00 E= 4.223887D+00 MO Center= 3.9D-01, 5.6D-01, -1.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.396813 4 C s 172 2.799637 7 C s 226 -2.393978 9 C s 149 2.274024 6 C s 118 -2.115042 5 C s 95 -1.611194 4 C s 145 1.548951 6 C s 93 1.532750 4 C py 334 -1.446975 13 C s 335 -1.386211 13 C px Vector 332 Occ=0.000000D+00 E= 4.272539D+00 MO Center= 7.7D-01, -3.7D-02, 1.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.498881 10 N s 145 1.400420 6 C s 147 1.239549 6 C py 41 -1.230015 2 N s 37 1.199372 2 N s 173 -1.125862 7 C px 226 -1.062378 9 C s 39 0.973069 2 N py 335 -0.977421 13 C px 92 0.941140 4 C px Vector 333 Occ=0.000000D+00 E= 4.297796D+00 MO Center= 1.2D-01, 3.4D-01, -3.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.632169 7 C s 226 -5.973639 9 C s 91 -3.655857 4 C s 334 3.579424 13 C s 335 2.844235 13 C px 41 2.525209 2 N s 380 2.458418 15 H s 145 -2.277621 6 C s 93 -2.142482 4 C py 199 -1.960330 8 O s Vector 334 Occ=0.000000D+00 E= 4.354786D+00 MO Center= 1.2D+00, 7.7D-01, 4.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.688908 6 C s 149 2.870111 6 C s 118 -2.639124 5 C s 95 -2.281097 4 C s 203 -2.052442 8 O s 162 1.923402 6 C d 2 174 1.906512 7 C py 390 -1.840722 16 H s 146 -1.822383 6 C px 150 -1.828765 6 C px Vector 335 Occ=0.000000D+00 E= 4.364007D+00 MO Center= 2.4D-01, -9.8D-01, -1.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.286984 6 C s 172 -7.469174 7 C s 118 -7.248476 5 C s 226 6.294247 9 C s 334 -6.154658 13 C s 91 5.556552 4 C s 146 -3.013669 6 C px 174 2.956827 7 C py 228 -2.931689 9 C py 120 -2.835069 5 C py Vector 336 Occ=0.000000D+00 E= 4.386849D+00 MO Center= 6.2D-01, 7.4D-01, 2.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 2.763020 6 C s 390 -2.698594 16 H s 162 2.647171 6 C d 2 118 -2.145360 5 C s 185 -2.112055 7 C d -2 149 -2.079256 6 C s 336 2.078425 13 C py 95 2.007673 4 C s 93 1.714873 4 C py 380 1.711804 15 H s Vector 337 Occ=0.000000D+00 E= 4.420807D+00 MO Center= -8.2D-01, 6.2D-01, -1.2D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 4.088954 9 C s 149 -3.694080 6 C s 334 -3.250721 13 C s 95 2.979875 4 C s 118 -2.881691 5 C s 91 2.355436 4 C s 421 -2.232392 19 H s 173 2.159823 7 C px 147 -1.911417 6 C py 177 1.687428 7 C px Vector 338 Occ=0.000000D+00 E= 4.432093D+00 MO Center= 1.2D+00, -1.1D+00, 5.7D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 -5.642310 7 C s 118 -5.380020 5 C s 91 5.203644 4 C s 119 4.589046 5 C px 145 4.181082 6 C s 147 3.954383 6 C py 92 3.638656 4 C px 149 -2.937586 6 C s 95 2.792978 4 C s 174 2.151462 7 C py Vector 339 Occ=0.000000D+00 E= 4.453821D+00 MO Center= 5.0D-01, 2.5D-01, -1.5D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 6.228249 9 C s 173 5.224887 7 C px 91 -4.461052 4 C s 147 -3.686999 6 C py 227 3.512951 9 C px 149 -3.423187 6 C s 95 2.922291 4 C s 174 -2.376151 7 C py 336 -2.262333 13 C py 119 -2.216467 5 C px Vector 340 Occ=0.000000D+00 E= 4.497091D+00 MO Center= -7.7D-01, 2.2D-02, 4.5D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 7.472954 13 C py 91 6.601856 4 C s 93 4.922577 4 C py 95 -4.610786 4 C s 149 4.622200 6 C s 227 3.943725 9 C px 335 -3.328974 13 C px 120 -2.510606 5 C py 172 -2.448532 7 C s 229 2.218610 9 C pz Vector 341 Occ=0.000000D+00 E= 4.530646D+00 MO Center= 1.1D+00, 1.1D-01, 2.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 7.377798 5 C s 145 -6.497948 6 C s 172 4.371936 7 C s 226 -4.384665 9 C s 147 3.949825 6 C py 173 -3.904351 7 C px 120 3.275491 5 C py 227 -3.234982 9 C px 334 3.111639 13 C s 93 -2.739510 4 C py Vector 342 Occ=0.000000D+00 E= 4.623264D+00 MO Center= -2.2D-01, 1.3D+00, 5.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 3.457118 9 C px 173 3.304349 7 C px 336 3.094636 13 C py 92 -2.254180 4 C px 311 -2.095168 12 O s 91 1.908480 4 C s 258 1.893479 10 N px 284 1.641795 11 O s 150 -1.592851 6 C px 257 1.596842 10 N s Vector 343 Occ=0.000000D+00 E= 4.642529D+00 MO Center= -1.1D-01, -1.2D+00, -1.9D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.500561 13 C s 149 3.151683 6 C s 95 -2.829868 4 C s 119 2.772518 5 C px 14 -2.181346 1 O s 145 -2.033184 6 C s 42 1.952850 2 N px 172 -1.838088 7 C s 92 1.781033 4 C px 93 -1.766571 4 C py Vector 344 Occ=0.000000D+00 E= 4.697064D+00 MO Center= -2.8D-02, -5.1D-01, -3.2D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.899124 6 C s 95 -3.418530 4 C s 145 -3.025582 6 C s 336 -2.178605 13 C py 231 -2.024874 9 C px 14 -1.836052 1 O s 42 1.816390 2 N px 390 1.815988 16 H s 93 -1.645385 4 C py 334 1.595520 13 C s Vector 345 Occ=0.000000D+00 E= 4.763268D+00 MO Center= 6.8D-01, -8.7D-01, -1.4D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.555090 5 C s 149 -4.286864 6 C s 145 -4.223852 6 C s 91 -3.978649 4 C s 95 3.807811 4 C s 380 -3.629926 15 H s 131 -2.325042 5 C d -2 174 -2.090097 7 C py 135 -2.016779 5 C d 2 390 1.998721 16 H s Vector 346 Occ=0.000000D+00 E= 4.882591D+00 MO Center= -1.9D-01, 1.4D+00, 5.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 6.241319 9 C s 253 -3.804654 10 N s 145 -1.913658 6 C s 334 -1.798313 13 C s 150 -1.541139 6 C px 172 -1.541037 7 C s 224 1.329785 9 C py 390 1.267497 16 H s 255 1.148510 10 N py 311 -1.146014 12 O s Vector 347 Occ=0.000000D+00 E= 4.906205D+00 MO Center= -6.3D-02, -1.7D+00, -3.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.437546 4 C s 37 -4.005877 2 N s 149 3.724919 6 C s 95 -3.507510 4 C s 334 -2.171506 13 C s 150 -1.982366 6 C px 145 -1.899367 6 C s 231 -1.666053 9 C px 118 -1.634326 5 C s 390 1.537120 16 H s Vector 348 Occ=0.000000D+00 E= 5.037894D+00 MO Center= -1.4D-01, -6.7D-01, -5.2D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 1.717490 4 C s 226 1.643599 9 C s 145 1.589551 6 C s 37 -1.420897 2 N s 253 -1.357250 10 N s 172 -1.094270 7 C s 174 0.957220 7 C py 124 -0.946606 5 C py 381 -0.687381 15 H s 118 -0.648226 5 C s Vector 349 Occ=0.000000D+00 E= 5.051477D+00 MO Center= 2.8D-01, 9.1D-03, 2.6D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.493520 6 C s 172 -3.156514 7 C s 226 2.668296 9 C s 334 -2.464706 13 C s 149 1.882202 6 C s 228 -1.484066 9 C py 91 1.319847 4 C s 174 1.315336 7 C py 120 -1.288473 5 C py 95 -1.276800 4 C s Vector 350 Occ=0.000000D+00 E= 5.055992D+00 MO Center= -5.0D-01, -2.1D-01, 4.1D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.134851 9 C s 149 2.034190 6 C s 334 -2.029945 13 C s 145 2.015525 6 C s 95 -1.567675 4 C s 253 -1.529558 10 N s 118 -1.504478 5 C s 337 -1.196691 13 C pz 120 -1.165253 5 C py 336 -1.062775 13 C py Vector 351 Occ=0.000000D+00 E= 5.078362D+00 MO Center= -6.6D-01, -1.9D+00, -5.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.253419 5 C s 92 -1.101466 4 C px 149 1.045923 6 C s 119 -0.918299 5 C px 46 -0.908317 2 N d -1 334 0.883975 13 C s 51 0.848211 2 N d -1 174 -0.770291 7 C py 145 -0.757720 6 C s 410 -0.753134 18 H s Vector 352 Occ=0.000000D+00 E= 5.094365D+00 MO Center= -4.5D-01, 1.3D+00, 5.3D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.386508 13 C s 91 -2.601522 4 C s 145 -2.239555 6 C s 149 -2.233317 6 C s 95 2.123332 4 C s 227 1.694075 9 C px 228 1.693555 9 C py 174 -1.577661 7 C py 257 -1.502900 10 N s 93 -1.452856 4 C py Vector 353 Occ=0.000000D+00 E= 5.177178D+00 MO Center= 8.0D-01, 1.7D+00, 1.0D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.921868 6 C s 95 2.855996 4 C s 227 -1.410557 9 C px 179 -1.112855 7 C pz 173 -1.086052 7 C px 178 -1.067790 7 C py 198 0.972937 8 O pz 334 -0.941932 13 C s 91 0.919374 4 C s 177 0.911476 7 C px Vector 354 Occ=0.000000D+00 E= 5.200071D+00 MO Center= 7.1D-01, -1.3D+00, -5.8D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.597961 5 C s 145 -1.701532 6 C s 124 -1.568289 5 C py 226 -1.477430 9 C s 95 -1.271706 4 C s 14 1.220887 1 O s 116 1.212253 5 C py 382 -1.014143 15 H s 336 0.983565 13 C py 381 -0.971361 15 H s Vector 355 Occ=0.000000D+00 E= 5.221209D+00 MO Center= -4.1D-01, 2.7D-01, 2.0D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.090500 6 C s 95 -2.748976 4 C s 226 1.658739 9 C s 336 -1.420526 13 C py 253 -1.226346 10 N s 92 1.199062 4 C px 334 1.164175 13 C s 332 -1.042958 13 C py 230 -1.014037 9 C s 143 1.000384 6 C py Vector 356 Occ=0.000000D+00 E= 5.225409D+00 MO Center= 2.6D-02, 2.0D-01, 3.6D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.076225 6 C s 95 -1.799118 4 C s 226 -1.690657 9 C s 336 1.496220 13 C py 257 1.240611 10 N s 334 1.193967 13 C s 233 -1.106051 9 C pz 92 -1.098546 4 C px 172 1.077550 7 C s 232 -1.011842 9 C py Vector 357 Occ=0.000000D+00 E= 5.230043D+00 MO Center= -3.3D-01, -1.7D+00, -2.5D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 1.489477 9 C s 91 -1.317771 4 C s 232 -1.184499 9 C py 341 1.174321 13 C pz 14 1.156044 1 O s 311 -1.144338 12 O s 9 1.060260 1 O pz 259 1.012935 10 N py 68 -0.998361 3 O s 257 0.981862 10 N s Vector 358 Occ=0.000000D+00 E= 5.243069D+00 MO Center= -1.3D+00, -2.1D+00, -6.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 1.634714 13 C py 226 -1.213028 9 C s 63 1.204486 3 O pz 93 1.061582 4 C py 92 -1.051986 4 C px 59 -0.970000 3 O pz 67 -0.865973 3 O pz 44 -0.828425 2 N pz 91 0.711743 4 C s 311 -0.670666 12 O s Vector 359 Occ=0.000000D+00 E= 5.248132D+00 MO Center= -1.1D+00, 2.0D+00, 3.6D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 1.666675 11 O s 149 1.654844 6 C s 311 -1.617055 12 O s 258 1.483730 10 N px 95 -1.317190 4 C s 172 -1.017587 7 C s 231 -0.905668 9 C px 260 0.891232 10 N pz 279 0.853566 11 O pz 223 -0.835013 9 C px Vector 360 Occ=0.000000D+00 E= 5.256327D+00 MO Center= -7.4D-01, -2.6D-01, -1.9D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.980620 6 C s 95 -2.531231 4 C s 68 -2.286958 3 O s 311 2.041794 12 O s 41 1.761850 2 N s 42 -1.752371 2 N px 178 1.646673 7 C py 284 -1.631232 11 O s 260 -1.609698 10 N pz 177 -1.302683 7 C px Vector 361 Occ=0.000000D+00 E= 5.269441D+00 MO Center= -9.2D-02, 1.8D+00, 1.0D+00, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.154757 6 C s 95 2.038350 4 C s 311 -1.615818 12 O s 260 1.328603 10 N pz 227 -1.308258 9 C px 68 -1.268691 3 O s 340 1.143959 13 C py 42 -1.112696 2 N px 231 1.047107 9 C px 178 -0.963155 7 C py Vector 362 Occ=0.000000D+00 E= 5.283839D+00 MO Center= 7.9D-02, -1.9D+00, -3.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.767361 6 C s 14 3.518211 1 O s 95 -3.162224 4 C s 43 2.952879 2 N py 68 -2.233552 3 O s 42 -1.804019 2 N px 123 -1.655106 5 C px 177 -1.546514 7 C px 97 -1.488420 4 C py 145 1.316688 6 C s Vector 363 Occ=0.000000D+00 E= 5.306865D+00 MO Center= -9.8D-01, 1.1D+00, 1.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.893116 6 C s 95 4.790440 4 C s 284 3.617660 11 O s 257 -2.815307 10 N s 258 2.567234 10 N px 340 2.569223 13 C py 177 2.516644 7 C px 91 1.811492 4 C s 42 -1.678586 2 N px 68 -1.662963 3 O s Vector 364 Occ=0.000000D+00 E= 5.318313D+00 MO Center= -3.5D-01, -6.1D-01, -1.9D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.247530 2 N s 226 -2.761151 9 C s 257 2.098511 10 N s 284 -2.082061 11 O s 334 2.062196 13 C s 380 1.992535 15 H s 104 1.863820 4 C d -2 37 -1.687423 2 N s 172 1.666790 7 C s 14 -1.611755 1 O s Vector 365 Occ=0.000000D+00 E= 5.332806D+00 MO Center= -2.2D-01, 3.9D-01, 2.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.430276 6 C s 95 -2.854957 4 C s 226 -2.523186 9 C s 91 -2.045599 4 C s 118 1.932541 5 C s 172 1.751528 7 C s 145 -1.667699 6 C s 173 -1.584790 7 C px 227 -1.309145 9 C px 169 -1.298362 7 C px Vector 366 Occ=0.000000D+00 E= 5.386667D+00 MO Center= 6.1D-02, -1.1D+00, -2.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.058373 6 C s 115 -2.030879 5 C px 91 -1.988854 4 C s 41 1.964662 2 N s 95 -1.785932 4 C s 88 -1.768585 4 C px 143 -1.711930 6 C py 257 -1.651595 10 N s 118 1.484717 5 C s 145 -1.431377 6 C s Vector 367 Occ=0.000000D+00 E= 5.410648D+00 MO Center= -8.3D-01, 2.3D-02, -1.5D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 2.657869 13 C py 68 2.639943 3 O s 41 -2.165676 2 N s 340 -2.137716 13 C py 42 2.050228 2 N px 227 1.542774 9 C px 339 -1.322786 13 C px 358 1.229523 14 O px 172 -1.207232 7 C s 93 1.160959 4 C py Vector 368 Occ=0.000000D+00 E= 5.621158D+00 MO Center= -6.3D-01, 1.5D+00, 5.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.016273 6 C s 95 -2.664174 4 C s 334 -2.248662 13 C s 118 -1.729321 5 C s 239 1.512014 9 C d -2 336 -1.461468 13 C py 267 1.452533 10 N d -1 270 -1.400128 10 N d 2 311 1.405596 12 O s 41 1.369184 2 N s Vector 369 Occ=0.000000D+00 E= 5.639118D+00 MO Center= -7.7D-01, 1.7D+00, 3.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.519591 10 N s 172 -2.496158 7 C s 231 1.832294 9 C px 149 -1.809269 6 C s 227 1.768518 9 C px 228 -1.668375 9 C py 255 -1.673181 10 N py 226 1.530216 9 C s 269 1.394437 10 N d 1 334 -1.369963 13 C s Vector 370 Occ=0.000000D+00 E= 5.670686D+00 MO Center= -7.7D-01, -2.2D+00, -6.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.264349 2 N s 93 2.458261 4 C py 39 2.261497 2 N py 50 2.017547 2 N d -2 334 -1.925750 13 C s 38 1.563133 2 N px 97 1.513101 4 C py 104 -1.456599 4 C d -2 118 -1.342322 5 C s 92 1.311401 4 C px Vector 371 Occ=0.000000D+00 E= 5.723696D+00 MO Center= -6.6D-01, -8.0D-01, -6.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.908236 13 C s 54 1.978886 2 N d 2 91 -1.828625 4 C s 257 1.608550 10 N s 108 1.542607 4 C d 2 14 -1.519093 1 O s 365 -1.510216 14 O s 68 1.366804 3 O s 104 1.345049 4 C d -2 93 -1.061741 4 C py Vector 372 Occ=0.000000D+00 E= 5.735922D+00 MO Center= -7.7D-01, -4.4D-01, -1.0D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.729180 9 C s 149 -2.242557 6 C s 95 1.940402 4 C s 361 -1.775522 14 O s 54 1.396800 2 N d 2 253 -1.286584 10 N s 341 1.282638 13 C pz 108 1.231415 4 C d 2 360 -1.218346 14 O pz 231 1.107932 9 C px Vector 373 Occ=0.000000D+00 E= 5.812919D+00 MO Center= 1.9D+00, 1.5D+00, 9.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 3.860802 8 O s 257 2.632534 10 N s 149 2.503926 6 C s 95 -2.463918 4 C s 172 -2.186261 7 C s 334 2.181558 13 C s 227 2.133446 9 C px 173 1.941876 7 C px 197 -1.760464 8 O py 91 -1.690985 4 C s Vector 374 Occ=0.000000D+00 E= 6.177397D+00 MO Center= -7.7D-01, 1.8D+00, 5.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 3.124390 10 N s 257 -3.078900 10 N s 280 -2.009292 11 O s 226 -1.956587 9 C s 307 -1.781232 12 O s 311 1.506765 12 O s 91 -1.369261 4 C s 95 1.299819 4 C s 251 1.226601 10 N py 284 1.211253 11 O s Vector 375 Occ=0.000000D+00 E= 6.205064D+00 MO Center= -8.6D-01, 2.3D-01, -1.2D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.382348 4 C s 336 3.329995 13 C py 149 2.463414 6 C s 95 -2.288612 4 C s 420 -1.724654 19 H s 37 -1.592142 2 N s 340 -1.409639 13 C py 359 1.396757 14 O py 226 -1.366167 9 C s 227 1.323757 9 C px Vector 376 Occ=0.000000D+00 E= 6.231823D+00 MO Center= -7.7D-01, -1.9D+00, -8.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.215637 2 N s 37 -2.819365 2 N s 149 2.628913 6 C s 95 -2.587972 4 C s 64 1.991553 3 O s 10 1.908041 1 O s 91 1.686698 4 C s 35 1.457733 2 N py 68 -1.427777 3 O s 104 -1.392093 4 C d -2 Vector 377 Occ=0.000000D+00 E= 6.340184D+00 MO Center= 2.0D+00, 1.6D+00, 9.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.050173 6 C s 95 -2.507231 4 C s 196 1.926616 8 O px 185 1.790014 7 C d -2 162 -1.594426 6 C d 2 390 1.497647 16 H s 177 -1.411454 7 C px 172 -1.383424 7 C s 227 1.386822 9 C px 170 1.148092 7 C py Vector 378 Occ=0.000000D+00 E= 6.501733D+00 MO Center= -8.1D-01, 2.4D+00, 9.6D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 3.226050 12 O s 280 -2.822835 11 O s 311 -2.319774 12 O s 284 1.975110 11 O s 252 -1.812338 10 N pz 256 -1.619738 10 N pz 172 -1.603449 7 C s 260 1.461135 10 N pz 149 -1.442553 6 C s 227 1.448029 9 C px Vector 379 Occ=0.000000D+00 E= 6.513467D+00 MO Center= -9.6D-01, -2.8D+00, -7.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -3.138105 3 O s 10 3.040894 1 O s 14 -2.288275 1 O s 68 2.149199 3 O s 34 -1.959068 2 N px 38 -1.945521 2 N px 118 -1.757368 5 C s 334 1.756840 13 C s 42 1.718654 2 N px 92 1.620598 4 C px Vector 380 Occ=0.000000D+00 E= 6.938057D+00 MO Center= -4.8D-01, -3.3D+00, -8.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 -0.874378 2 N s 21 0.856083 1 O d 1 149 -0.833324 6 C s 95 0.761895 4 C s 91 0.522310 4 C s 93 -0.452656 4 C py 73 0.445475 3 O d -1 26 -0.421341 1 O d 1 178 -0.414165 7 C py 20 -0.399211 1 O d 0 Vector 381 Occ=0.000000D+00 E= 6.943354D+00 MO Center= -4.5D-01, 2.7D+00, 1.5D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.410202 6 C s 95 -1.135267 4 C s 319 -0.733846 12 O d 2 336 -0.521773 13 C py 178 0.515429 7 C py 257 -0.499080 10 N s 177 -0.469612 7 C px 318 -0.454785 12 O d 1 91 -0.431909 4 C s 315 -0.406496 12 O d -2 Vector 382 Occ=0.000000D+00 E= 6.966801D+00 MO Center= -1.6D+00, -2.4D+00, -7.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.597801 6 C s 95 -1.114486 4 C s 92 0.958115 4 C px 73 -0.940878 3 O d -1 334 0.738663 13 C s 231 -0.710902 9 C px 336 -0.691055 13 C py 178 0.659922 7 C py 93 -0.593079 4 C py 118 -0.569746 5 C s Vector 383 Occ=0.000000D+00 E= 6.986851D+00 MO Center= -1.4D+00, 2.1D+00, 2.7D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 1.383274 13 C py 227 1.344362 9 C px 172 -0.939233 7 C s 92 -0.788745 4 C px 340 0.722518 13 C py 257 0.666020 10 N s 97 -0.645971 4 C py 290 -0.624286 11 O d 0 91 0.607052 4 C s 229 0.573534 9 C pz Vector 384 Occ=0.000000D+00 E= 6.998086D+00 MO Center= -3.1D-01, 2.6D+00, 1.6D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.768153 10 N s 280 0.975600 11 O s 172 0.946276 7 C s 315 0.814878 12 O d -2 145 -0.806689 6 C s 334 -0.772729 13 C s 254 0.753247 10 N px 229 -0.690102 9 C pz 149 -0.670549 6 C s 307 -0.579686 12 O s Vector 385 Occ=0.000000D+00 E= 7.018618D+00 MO Center= -9.2D-01, -2.1D+00, -6.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.450797 2 N s 93 0.946455 4 C py 334 -0.805473 13 C s 172 -0.792554 7 C s 336 0.732417 13 C py 227 0.707275 9 C px 118 0.702495 5 C s 20 0.559996 1 O d 0 74 0.550026 3 O d 0 380 -0.530975 15 H s Vector 386 Occ=0.000000D+00 E= 7.045838D+00 MO Center= 1.2D+00, 1.3D+00, 7.4D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.994686 4 C py 336 0.921489 13 C py 149 0.864383 6 C s 95 -0.769111 4 C s 334 -0.745653 13 C s 210 -0.624711 8 O d 1 118 0.604405 5 C s 208 -0.575202 8 O d -1 91 0.568918 4 C s 38 0.565363 2 N px Vector 387 Occ=0.000000D+00 E= 7.052508D+00 MO Center= -8.2D-01, -2.3D+00, -7.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.460113 5 C s 145 -1.694039 6 C s 172 1.583495 7 C s 227 -1.403495 9 C px 91 -1.313928 4 C s 10 -1.274217 1 O s 38 1.249904 2 N px 64 1.212034 3 O s 336 -1.004762 13 C py 173 -0.927804 7 C px Vector 388 Occ=0.000000D+00 E= 7.061998D+00 MO Center= -7.6D-01, 1.8D+00, 1.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 2.653890 13 C py 149 1.771019 6 C s 93 1.589654 4 C py 95 -1.526932 4 C s 226 -1.499967 9 C s 228 1.050171 9 C py 91 1.002414 4 C s 92 -0.916379 4 C px 174 -0.918330 7 C py 307 -0.862101 12 O s Vector 389 Occ=0.000000D+00 E= 7.114214D+00 MO Center= 1.9D+00, 1.8D+00, 1.1D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.164391 6 C s 95 -1.035201 4 C s 209 -0.683844 8 O d 0 208 -0.671023 8 O d -1 232 -0.622399 9 C py 228 -0.618635 9 C py 334 -0.553947 13 C s 178 0.533603 7 C py 335 -0.521496 13 C px 253 0.517974 10 N s Vector 390 Occ=0.000000D+00 E= 7.124104D+00 MO Center= -9.7D-01, -2.5D+00, -7.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.241943 13 C s 91 -1.060603 4 C s 149 1.011235 6 C s 95 -0.811652 4 C s 19 0.719392 1 O d -1 75 0.693119 3 O d 1 172 0.580748 7 C s 24 -0.516104 1 O d -1 80 -0.497460 3 O d 1 93 -0.486961 4 C py Vector 391 Occ=0.000000D+00 E= 7.132173D+00 MO Center= -9.0D-01, 2.0D+00, 7.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.010725 9 C s 336 -1.566067 13 C py 334 -1.069172 13 C s 228 -0.819208 9 C py 337 -0.732445 13 C pz 172 -0.627005 7 C s 229 -0.621751 9 C pz 292 0.617130 11 O d 2 317 -0.558649 12 O d 0 91 -0.521725 4 C s Vector 392 Occ=0.000000D+00 E= 7.159526D+00 MO Center= -9.2D-01, 1.8D-01, -8.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 373 0.757540 14 O d 2 226 -0.692207 9 C s 149 -0.688594 6 C s 95 0.622242 4 C s 92 0.577378 4 C px 119 0.498853 5 C px 378 -0.500782 14 O d 2 351 0.472104 13 C d 2 118 -0.442050 5 C s 174 0.437742 7 C py Vector 393 Occ=0.000000D+00 E= 7.169357D+00 MO Center= -1.1D+00, -1.0D+00, -3.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 1.587123 9 C px 118 1.574409 5 C s 336 1.408845 13 C py 92 -1.394482 4 C px 119 -1.061658 5 C px 93 1.040614 4 C py 174 -0.990007 7 C py 145 -0.941229 6 C s 173 0.896921 7 C px 337 0.899039 13 C pz Vector 394 Occ=0.000000D+00 E= 7.172842D+00 MO Center= -9.3D-01, 9.2D-01, -2.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.029936 13 C s 227 1.657729 9 C px 172 -1.513877 7 C s 92 1.449408 4 C px 118 -1.452458 5 C s 93 -1.028677 4 C py 228 0.925875 9 C py 229 0.828743 9 C pz 149 -0.794596 6 C s 337 0.735810 13 C pz Vector 395 Occ=0.000000D+00 E= 7.231699D+00 MO Center= -9.8D-01, 1.1D+00, 7.9D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 256 0.792743 10 N pz 92 0.687967 4 C px 227 -0.686393 9 C px 254 0.591673 10 N px 307 -0.591610 12 O s 318 0.517770 12 O d 1 173 -0.511032 7 C px 93 -0.500472 4 C py 39 0.495922 2 N py 335 0.468441 13 C px Vector 396 Occ=0.000000D+00 E= 7.256774D+00 MO Center= -1.0D+00, -1.2D+00, -4.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.672947 7 C s 118 1.329051 5 C s 145 -1.089282 6 C s 149 0.997569 6 C s 95 -0.859795 4 C s 226 -0.697745 9 C s 284 -0.700451 11 O s 72 0.681518 3 O d -2 146 0.655446 6 C px 68 -0.601686 3 O s Vector 397 Occ=0.000000D+00 E= 7.288351D+00 MO Center= -7.3D-02, -3.2D-01, -8.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.604319 7 C s 226 -2.216587 9 C s 336 1.799422 13 C py 145 -1.609311 6 C s 118 1.396071 5 C s 199 -1.354085 8 O s 228 1.275335 9 C py 284 -1.036892 11 O s 335 0.981646 13 C px 92 -0.958417 4 C px Vector 398 Occ=0.000000D+00 E= 7.307800D+00 MO Center= 7.2D-01, 1.1D+00, 3.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.978647 7 C s 199 -2.614239 8 O s 145 -2.534379 6 C s 149 1.895079 6 C s 201 1.427965 8 O py 336 -1.333305 13 C py 95 -1.186426 4 C s 203 -1.139648 8 O s 178 1.109824 7 C py 400 1.068378 17 H s Vector 399 Occ=0.000000D+00 E= 7.330538D+00 MO Center= -8.8D-02, 1.6D+00, 1.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 2.724098 7 C s 226 -2.512294 9 C s 199 -1.815296 8 O s 257 1.535651 10 N s 365 1.286775 14 O s 361 1.176899 14 O s 118 1.134340 5 C s 203 -1.104243 8 O s 145 -1.085670 6 C s 255 -1.037202 10 N py Vector 400 Occ=0.000000D+00 E= 7.375678D+00 MO Center= -8.6D-01, 9.4D-01, -6.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 2.069074 10 N s 149 1.899113 6 C s 361 -1.684333 14 O s 95 -1.583846 4 C s 365 -1.468421 14 O s 172 1.324659 7 C s 257 1.313259 10 N s 226 -1.195855 9 C s 199 -1.124847 8 O s 420 1.127043 19 H s Vector 401 Occ=0.000000D+00 E= 7.380492D+00 MO Center= -1.2D+00, -1.5D+00, -7.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.906586 4 C s 336 2.575144 13 C py 41 -2.549920 2 N s 226 -2.132363 9 C s 37 -1.861835 2 N s 39 -1.824459 2 N py 92 -1.752285 4 C px 257 1.511742 10 N s 253 1.178105 10 N s 284 -1.045585 11 O s Vector 402 Occ=0.000000D+00 E= 7.400092D+00 MO Center= -8.5D-01, 4.5D-01, -1.5D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.339046 13 C s 253 -1.896588 10 N s 361 -1.635498 14 O s 149 1.605263 6 C s 365 -1.504413 14 O s 95 -1.036040 4 C s 68 -0.841056 3 O s 337 -0.834586 13 C pz 364 -0.792566 14 O pz 370 -0.767857 14 O d -1 Vector 403 Occ=0.000000D+00 E= 7.436429D+00 MO Center= 3.8D-01, 2.2D+00, 1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 2.408933 12 O s 253 -2.118669 10 N s 307 1.900861 12 O s 226 -1.502270 9 C s 284 -1.480411 11 O s 256 -1.334802 10 N pz 260 -1.325806 10 N pz 255 -1.309253 10 N py 310 -1.213005 12 O pz 258 -1.011247 10 N px Vector 404 Occ=0.000000D+00 E= 7.455320D+00 MO Center= -6.6D-01, -2.7D+00, -7.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 4.968567 2 N s 10 -2.262216 1 O s 14 -2.118240 1 O s 12 -1.441466 1 O py 64 -1.428725 3 O s 91 -1.203597 4 C s 39 -1.120685 2 N py 149 1.058642 6 C s 65 -0.980486 3 O px 119 -0.979060 5 C px Vector 405 Occ=0.000000D+00 E= 7.469443D+00 MO Center= -4.0D-01, 2.3D+00, 8.4D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 3.498621 11 O s 311 -3.347563 12 O s 172 2.248951 7 C s 256 2.224623 10 N pz 260 2.179373 10 N pz 254 2.128166 10 N px 280 1.845955 11 O s 227 -1.800750 9 C px 258 1.703696 10 N px 307 -1.597788 12 O s Vector 406 Occ=0.000000D+00 E= 7.477724D+00 MO Center= -2.2D-01, 1.2D+00, 3.4D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 3.306292 10 N s 37 -1.907662 2 N s 280 -1.506181 11 O s 64 1.328760 3 O s 68 1.252520 3 O s 284 -1.166876 11 O s 118 1.048455 5 C s 189 -1.037504 7 C d 2 38 1.027306 2 N px 65 0.982473 3 O px Vector 407 Occ=0.000000D+00 E= 7.486171D+00 MO Center= -1.0D+00, -2.0D+00, -5.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.158621 1 O s 68 -4.170998 3 O s 42 -3.114031 2 N px 38 -2.970280 2 N px 92 2.690940 4 C px 95 2.247869 4 C s 64 -2.118761 3 O s 43 2.093030 2 N py 149 -2.098042 6 C s 39 2.068980 2 N py Vector 408 Occ=0.000000D+00 E= 7.644059D+00 MO Center= 2.1D+00, 1.9D+00, 1.1D+00, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.019024 6 C s 95 2.832480 4 C s 400 -2.199903 17 H s 145 2.126889 6 C s 200 2.106103 8 O px 174 2.007980 7 C py 177 1.741735 7 C px 334 -1.612192 13 C s 203 -1.530781 8 O s 406 0.978404 17 H px Vector 409 Occ=0.000000D+00 E= 7.711706D+00 MO Center= -8.3D-01, 3.6D-01, -1.8D+00, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 2.152803 14 O s 420 2.157091 19 H s 334 -1.850431 13 C s 149 -1.678002 6 C s 363 -1.516877 14 O py 231 1.249039 9 C px 362 1.134921 14 O px 364 1.022727 14 O pz 95 0.973317 4 C s 376 0.949314 14 O d 0 Vector 410 Occ=0.000000D+00 E= 2.396797D+01 MO Center= 1.0D+00, -4.0D-01, 1.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.049299 4 C s 149 -1.974269 6 C s 110 1.085948 5 C s 137 1.066034 6 C s 109 -0.994817 5 C s 136 -0.977549 6 C s 334 -0.943035 13 C s 83 0.929537 4 C s 164 0.899049 7 C s 82 -0.851494 4 C s Vector 411 Occ=0.000000D+00 E= 2.420376D+01 MO Center= -5.4D-02, -1.5D-01, -2.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.743921 13 C s 326 1.667732 13 C s 325 -1.513131 13 C s 83 -0.941714 4 C s 93 -0.936986 4 C py 82 0.855392 4 C s 218 -0.827636 9 C s 137 0.815368 6 C s 335 0.800615 13 C px 217 0.751508 9 C s Vector 412 Occ=0.000000D+00 E= 2.427605D+01 MO Center= 1.0D+00, 1.7D-01, 3.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 164 1.652493 7 C s 163 -1.491737 7 C s 83 -1.012045 4 C s 82 0.915697 4 C s 168 -0.838635 7 C s 218 0.767045 9 C s 145 -0.746865 6 C s 217 -0.692992 9 C s 95 0.669603 4 C s 149 -0.641964 6 C s Vector 413 Occ=0.000000D+00 E= 2.429823D+01 MO Center= 5.2D-01, 3.0D-01, 2.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 1.523837 9 C s 217 -1.378892 9 C s 83 -1.105741 4 C s 164 -1.075762 7 C s 82 1.000300 4 C s 163 0.971698 7 C s 172 -0.663463 7 C s 222 -0.666308 9 C s 227 0.634422 9 C px 87 0.523171 4 C s Vector 414 Occ=0.000000D+00 E= 2.433906D+01 MO Center= 1.5D+00, -1.1D+00, 1.3D-01, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 1.759060 5 C s 109 -1.590065 5 C s 137 -1.274614 6 C s 136 1.153256 6 C s 114 -0.782453 5 C s 120 0.679239 5 C py 149 0.634309 6 C s 146 0.605154 6 C px 141 0.532756 6 C s 93 -0.514318 4 C py Vector 415 Occ=0.000000D+00 E= 2.450821D+01 MO Center= 4.0D-01, -1.8D-01, -4.2D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 326 1.371888 13 C s 149 1.348235 6 C s 325 -1.228727 13 C s 95 -1.137087 4 C s 137 -1.011542 6 C s 118 -0.937531 5 C s 83 0.907695 4 C s 136 0.907071 6 C s 218 0.868471 9 C s 82 -0.814191 4 C s Vector 416 Occ=0.000000D+00 E= 3.583296D+01 MO Center= -6.2D-01, 2.1D+00, 7.5D-01, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 245 -2.293291 10 N s 244 2.141805 10 N s 257 -0.868998 10 N s 227 -0.756634 9 C px 228 0.747237 9 C py 172 0.714908 7 C s 149 0.617933 6 C s 249 0.616936 10 N s 95 -0.496651 4 C s 255 0.488341 10 N py Vector 417 Occ=0.000000D+00 E= 3.585087D+01 MO Center= -7.2D-01, -2.4D+00, -6.9D-01, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 -2.294114 2 N s 28 2.141933 2 N s 41 -0.928029 2 N s 93 -0.835836 4 C py 118 0.719600 5 C s 33 0.629111 2 N s 149 0.612103 6 C s 91 0.530297 4 C s 37 -0.512519 2 N s 92 -0.498388 4 C px Vector 418 Occ=0.000000D+00 E= 5.023264D+01 MO Center= -9.7D-01, 1.9D+00, 6.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.840194 10 N s 272 1.589631 11 O s 271 -1.522605 11 O s 299 1.431325 12 O s 298 -1.371033 12 O s 284 -0.861920 11 O s 56 0.597577 3 O s 311 -0.596904 12 O s 55 -0.572510 3 O s 41 0.542633 2 N s Vector 419 Occ=0.000000D+00 E= 5.024904D+01 MO Center= -1.0D+00, -2.3D+00, -6.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.964006 2 N s 2 1.575113 1 O s 56 1.547645 3 O s 1 -1.508544 1 O s 55 -1.482134 3 O s 14 -0.825166 1 O s 257 -0.803959 10 N s 68 -0.714021 3 O s 299 -0.613523 12 O s 298 0.587444 12 O s Vector 420 Occ=0.000000D+00 E= 5.026973D+01 MO Center= 1.9D+00, 1.9D+00, 1.0D+00, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 -2.237510 8 O s 190 2.138591 8 O s 199 -1.030714 8 O s 145 0.799850 6 C s 118 -0.772498 5 C s 174 0.772697 7 C py 173 0.717761 7 C px 334 -0.635007 13 C s 272 -0.618089 11 O s 271 0.591496 11 O s Vector 421 Occ=0.000000D+00 E= 5.032785D+01 MO Center= -6.0D-01, 1.1D+00, -6.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 353 -1.884685 14 O s 352 1.801981 14 O s 299 -1.176231 12 O s 298 1.124138 12 O s 361 -0.788637 14 O s 272 0.519994 11 O s 334 0.510378 13 C s 311 0.506770 12 O s 191 -0.498352 8 O s 271 -0.496951 11 O s Vector 422 Occ=0.000000D+00 E= 5.034833D+01 MO Center= -9.2D-01, 1.9D+00, 5.8D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 272 -1.442276 11 O s 271 1.377663 11 O s 299 1.299922 12 O s 353 -1.290430 14 O s 298 -1.241741 12 O s 352 1.233204 14 O s 280 -0.575360 11 O s 361 -0.567313 14 O s 334 0.560514 13 C s 311 -0.541594 12 O s Vector 423 Occ=0.000000D+00 E= 5.035652D+01 MO Center= -1.0D+00, -2.9D+00, -8.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 -1.658737 1 O s 56 1.657211 3 O s 1 1.584581 1 O s 55 -1.583016 3 O s 14 0.703390 1 O s 64 0.673232 3 O s 68 -0.671135 3 O s 10 -0.665492 1 O s 38 0.609898 2 N px 42 -0.545201 2 N px center of mass -------------- x = -0.03823835 y = 0.01337368 z = 0.00336885 moments of inertia (a.u.) ------------------ 3480.950893922494 -193.559337861092 -412.429397229206 -193.559337861092 1851.054175610392 -885.236749382625 -412.429397229206 -885.236749382625 4055.441865315493 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -52.000000 -52.000000 103.000000 1 1 0 0 2.014877 0.655811 0.655811 0.703254 1 0 1 0 0.400984 -0.282635 -0.282635 0.966254 1 0 0 1 0.600926 0.030909 0.030909 0.539108 2 2 0 0 -62.647829 -358.549929 -358.549929 654.452028 2 1 1 0 -1.754059 -46.879223 -46.879223 92.004387 2 1 0 1 0.585988 -110.596377 -110.596377 221.778743 2 0 2 0 -93.252453 -766.258099 -766.258099 1439.263745 2 0 1 1 -11.709131 -227.120967 -227.120967 442.532803 2 0 0 2 -68.842234 -198.929077 -198.929077 329.015920 Line search: step= 1.00 grad=-3.6D-03 hess= 9.5D-04 energy= -791.763089 mode=downhill new step= 1.87 predicted energy= -791.763807 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 -------- 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 -0.12195387 -3.56234134 -0.85598917 2 N 7.0000 -0.72095483 -2.48810731 -0.70478424 3 O 8.0000 -1.94579364 -2.37941583 -0.81963324 4 C 6.0000 0.01432961 -1.34819667 -0.37834099 5 C 6.0000 1.33162292 -1.48444454 -0.00316894 6 C 6.0000 2.07825152 -0.40173543 0.43834353 7 C 6.0000 1.45436682 0.84337850 0.64746442 8 O 8.0000 2.16338159 1.87381518 1.15687623 9 C 6.0000 0.12479012 1.01965351 0.31336527 10 N 7.0000 -0.60814641 2.13558260 0.76047519 11 O 8.0000 -1.66485947 2.38567206 0.15895033 12 O 8.0000 -0.20913171 2.81939099 1.70627258 13 C 6.0000 -0.65695434 -0.02177717 -0.44079167 14 O 8.0000 -0.83631306 0.34997774 -1.81810778 15 H 1.0000 1.74594895 -2.48487628 -0.06866656 16 H 1.0000 3.13630524 -0.48677236 0.65993360 17 H 1.0000 3.01952129 1.52749732 1.38748144 18 H 1.0000 -1.65428556 -0.07737287 0.00565917 19 H 1.0000 -1.42277245 1.10109639 -1.77073463 Atomic Mass ----------- O 15.994910 N 14.003070 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 928.5002704915 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 1.2889582891 1.2282438883 0.5512163187 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 27 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 27 5s4p2d O 6-311++G(2d,2p) 11 27 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 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: 428 number of shells: 184 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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: 911 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 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 9.29086E-07 Largest S eigenvalue : 8.78506E-06 !! The overlap matrix has 5 vectors deemed linearly dependent with eigenvalues: 9.29D-07 1.91D-06 2.16D-06 7.87D-06 8.79D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Time after variat. SCF: 662.2 Time prior to 1st pass: 662.2 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62248746 Stack Space remaining (MW): 62.26 62256420 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -791.7582096583 -1.72D+03 1.06D-03 2.80D-02 669.8 d= 0,ls=0.0,diis 2 -791.7635965902 -5.39D-03 1.54D-04 7.71D-04 677.4 d= 0,ls=0.0,diis 3 -791.7636049851 -8.39D-06 7.90D-05 1.28D-03 685.1 d= 0,ls=0.0,diis 4 -791.7637097377 -1.05D-04 3.13D-05 2.12D-04 692.7 d= 0,ls=0.0,diis 5 -791.7637287736 -1.90D-05 1.01D-05 2.66D-05 700.3 d= 0,ls=0.0,diis 6 -791.7637312795 -2.51D-06 5.84D-06 1.97D-06 708.3 d= 0,ls=0.0,diis 7 -791.7637314937 -2.14D-07 2.06D-06 5.74D-07 715.8 Total DFT energy = -791.763731493693 One electron energy = -2943.524898784121 Coulomb energy = 1322.455943871795 Exchange-Corr. energy = -99.195047072862 Nuclear repulsion energy = 928.500270491494 Numeric. integr. density = 103.999969358677 Total iterative time = 53.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.913588D+01 MO Center= 2.2D+00, 1.9D+00, 1.2D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.551686 8 O s 191 0.469512 8 O s Vector 2 Occ=2.000000D+00 E=-1.908312D+01 MO Center= -1.7D+00, 2.4D+00, 1.6D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.551670 11 O s 272 0.469586 11 O s Vector 3 Occ=2.000000D+00 E=-1.908025D+01 MO Center= -2.1D-01, 2.8D+00, 1.7D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.551668 12 O s 299 0.469586 12 O s 257 -0.027427 10 N s Vector 4 Occ=2.000000D+00 E=-1.907647D+01 MO Center= -1.9D+00, -2.4D+00, -8.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.551671 3 O s 56 0.469585 3 O s 41 -0.025508 2 N s Vector 5 Occ=2.000000D+00 E=-1.907305D+01 MO Center= -1.2D-01, -3.6D+00, -8.6D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.551673 1 O s 2 0.469582 1 O s 41 -0.026417 2 N s Vector 6 Occ=2.000000D+00 E=-1.906459D+01 MO Center= -8.4D-01, 3.5D-01, -1.8D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 0.551689 14 O s 353 0.469534 14 O s Vector 7 Occ=2.000000D+00 E=-1.446867D+01 MO Center= -6.1D-01, 2.1D+00, 7.6D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 0.557911 10 N s 245 0.465550 10 N s Vector 8 Occ=2.000000D+00 E=-1.446223D+01 MO Center= -7.2D-01, -2.5D+00, -7.0D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.557908 2 N s 29 0.465535 2 N s Vector 9 Occ=2.000000D+00 E=-1.018800D+01 MO Center= 1.5D+00, 8.4D-01, 6.5D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.563367 7 C s 164 0.463079 7 C s 95 -0.026204 4 C s Vector 10 Occ=2.000000D+00 E=-1.015691D+01 MO Center= -6.6D-01, -2.2D-02, -4.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 0.563485 13 C s 326 0.463014 13 C s Vector 11 Occ=2.000000D+00 E=-1.012591D+01 MO Center= 1.2D-01, 1.0D+00, 3.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 0.563280 9 C s 218 0.463058 9 C s Vector 12 Occ=2.000000D+00 E=-1.012282D+01 MO Center= 6.7D-02, -1.4D+00, -3.6D-01, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 0.551770 4 C s 83 0.453650 4 C s 109 0.113112 5 C s 110 0.093122 5 C s Vector 13 Occ=2.000000D+00 E=-1.012108D+01 MO Center= 1.3D+00, -1.5D+00, -1.8D-02, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 0.551698 5 C s 110 0.453615 5 C s 82 -0.113251 4 C s 83 -0.093017 4 C s Vector 14 Occ=2.000000D+00 E=-1.010243D+01 MO Center= 2.1D+00, -4.0D-01, 4.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 0.563177 6 C s 137 0.463033 6 C s 149 0.028913 6 C s 95 -0.028029 4 C s Vector 15 Occ=2.000000D+00 E=-1.109685D+00 MO Center= -7.5D-01, 2.3D+00, 8.4D-01, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.402855 10 N s 276 0.259961 11 O s 303 0.261057 12 O s 257 0.206991 10 N s 307 0.199247 12 O s 280 0.195812 11 O s 253 0.161000 10 N s 245 -0.144053 10 N s 284 -0.101738 11 O s 311 -0.093703 12 O s Vector 16 Occ=2.000000D+00 E=-1.103592D+00 MO Center= -8.7D-01, -2.7D+00, -7.6D-01, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.404608 2 N s 60 0.263732 3 O s 6 0.255881 1 O s 41 0.213627 2 N s 64 0.197967 3 O s 10 0.195250 1 O s 37 0.157864 2 N s 29 -0.144741 2 N s 14 -0.101472 1 O s 68 -0.098917 3 O s Vector 17 Occ=2.000000D+00 E=-1.002573D+00 MO Center= 2.1D+00, 1.6D+00, 1.1D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 0.502521 8 O s 199 0.419402 8 O s 191 -0.176508 8 O s 168 0.172356 7 C s 190 -0.109689 8 O s 399 0.090114 17 H s 173 -0.082774 7 C px 174 -0.081368 7 C py 197 -0.080484 8 O py 226 -0.079344 9 C s Vector 18 Occ=2.000000D+00 E=-9.306377D-01 MO Center= -8.0D-01, 1.8D+00, 3.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 303 -0.319065 12 O s 276 0.302328 11 O s 307 -0.271595 12 O s 280 0.260954 11 O s 357 0.222557 14 O s 361 0.189593 14 O s 252 -0.130917 10 N pz 250 -0.116712 10 N px 299 0.111749 12 O s 272 -0.106115 11 O s Vector 19 Occ=2.000000D+00 E=-9.236321D-01 MO Center= -8.8D-01, -2.1D+00, -6.8D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.330972 1 O s 60 -0.319597 3 O s 10 0.287145 1 O s 64 -0.277658 3 O s 34 0.158308 2 N px 357 -0.131627 14 O s 276 0.118245 11 O s 2 -0.116164 1 O s 361 -0.112910 14 O s 56 0.112040 3 O s Vector 20 Occ=2.000000D+00 E=-9.167575D-01 MO Center= -8.9D-01, 2.3D-01, -1.1D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 357 0.422208 14 O s 361 0.355082 14 O s 276 -0.151727 11 O s 60 -0.150227 3 O s 353 -0.148476 14 O s 330 0.142283 13 C s 64 -0.130171 3 O s 280 -0.128375 11 O s 6 0.125950 1 O s 303 0.125599 12 O s Vector 21 Occ=2.000000D+00 E=-7.679949D-01 MO Center= 5.3D-01, -3.1D-01, 2.3D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.220001 4 C s 114 0.209334 5 C s 222 0.195998 9 C s 95 0.185906 4 C s 141 0.172785 6 C s 168 0.165028 7 C s 41 -0.163349 2 N s 149 -0.157475 6 C s 91 0.154516 4 C s 226 0.144646 9 C s Vector 22 Occ=2.000000D+00 E=-7.166218D-01 MO Center= 6.1D-04, 7.1D-02, 1.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 222 0.261825 9 C s 257 -0.230062 10 N s 87 -0.220486 4 C s 41 0.196126 2 N s 226 0.153922 9 C s 114 -0.144102 5 C s 253 0.137459 10 N s 168 0.131508 7 C s 280 -0.121141 11 O s 276 -0.119847 11 O s Vector 23 Occ=2.000000D+00 E=-6.771135D-01 MO Center= 7.1D-01, -4.3D-01, 1.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.284054 6 C s 145 0.162478 6 C s 87 -0.145173 4 C s 114 0.144887 5 C s 168 0.142319 7 C s 37 -0.133099 2 N s 41 0.126268 2 N s 33 -0.112254 2 N s 137 -0.112730 6 C s 60 0.110486 3 O s Vector 24 Occ=2.000000D+00 E=-5.895968D-01 MO Center= 1.4D-01, 4.0D-01, 1.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 -0.232464 13 C s 114 0.212984 5 C s 249 0.203743 10 N s 253 0.203941 10 N s 168 -0.157753 7 C s 307 -0.146663 12 O s 334 -0.143558 13 C s 280 -0.141867 11 O s 276 -0.139189 11 O s 303 -0.137801 12 O s Vector 25 Occ=2.000000D+00 E=-5.879521D-01 MO Center= 3.6D-01, -2.9D-01, -2.4D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 168 0.239624 7 C s 330 -0.225186 13 C s 33 0.187603 2 N s 37 0.187788 2 N s 172 0.167384 7 C s 10 -0.137028 1 O s 114 -0.137703 5 C s 6 -0.131387 1 O s 334 -0.131159 13 C s 64 -0.129238 3 O s Vector 26 Occ=2.000000D+00 E=-5.295944D-01 MO Center= 1.2D+00, -7.3D-02, 3.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.227731 6 C s 145 0.212859 6 C s 114 -0.181437 5 C s 149 -0.167810 6 C s 95 0.160597 4 C s 118 -0.156779 5 C s 196 0.138152 8 O px 33 0.125906 2 N s 170 -0.123514 7 C py 64 -0.117835 3 O s Vector 27 Occ=2.000000D+00 E=-4.703563D-01 MO Center= 5.0D-01, 7.7D-01, 3.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 0.172412 8 O px 222 0.169810 9 C s 249 -0.156271 10 N s 226 0.154748 9 C s 253 -0.151347 10 N s 280 0.149816 11 O s 307 0.147174 12 O s 303 0.132130 12 O s 10 -0.130550 1 O s 276 0.124379 11 O s Vector 28 Occ=2.000000D+00 E=-4.554545D-01 MO Center= 3.5D-01, 7.7D-01, 4.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.195700 12 O s 303 0.164251 12 O s 249 -0.155173 10 N s 280 0.147084 11 O s 253 -0.133014 10 N s 196 -0.126840 8 O px 276 0.125523 11 O s 334 0.124644 13 C s 91 -0.112810 4 C s 87 -0.109387 4 C s Vector 29 Occ=2.000000D+00 E=-4.360489D-01 MO Center= -6.0D-01, -1.4D+00, -4.3D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.358904 6 C s 95 0.329009 4 C s 64 -0.234932 3 O s 10 -0.212012 1 O s 60 -0.199566 3 O s 6 -0.177259 1 O s 33 0.176718 2 N s 37 0.160285 2 N s 61 0.143839 3 O px 35 -0.125895 2 N py Vector 30 Occ=2.000000D+00 E=-4.190143D-01 MO Center= -3.2D-01, 2.5D-01, -5.2D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.148749 10 N px 280 0.125443 11 O s 10 0.114790 1 O s 340 -0.110769 13 C py 36 -0.109776 2 N pz 252 -0.104029 10 N pz 35 0.102802 2 N py 276 0.102022 11 O s 279 -0.096193 11 O pz 6 0.095513 1 O s Vector 31 Occ=2.000000D+00 E=-4.020692D-01 MO Center= -6.2D-01, -1.4D-01, 7.3D-03, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.221045 2 N pz 251 0.175682 10 N py 32 0.140088 2 N pz 40 0.133802 2 N pz 252 -0.130970 10 N pz 63 0.116203 3 O pz 247 0.111323 10 N py 277 0.109121 11 O px 9 0.107480 1 O pz 255 0.091201 10 N py Vector 32 Occ=2.000000D+00 E=-4.007990D-01 MO Center= 1.4D-02, 5.6D-01, 4.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.249140 4 C s 149 -0.237076 6 C s 307 0.192804 12 O s 252 -0.189370 10 N pz 303 0.155284 12 O s 10 -0.130666 1 O s 169 0.122824 7 C px 248 -0.120323 10 N pz 305 0.119610 12 O py 178 -0.108837 7 C py Vector 33 Occ=2.000000D+00 E=-3.944681D-01 MO Center= -2.9D-01, -2.8D-01, -1.1D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.166963 11 O s 250 0.158819 10 N px 87 0.134344 4 C s 276 0.123510 11 O s 34 -0.112163 2 N px 64 -0.112341 3 O s 332 -0.110702 13 C py 380 -0.110377 15 H s 279 -0.106564 11 O pz 246 0.101853 10 N px Vector 34 Occ=2.000000D+00 E=-3.853208D-01 MO Center= -6.5D-01, -1.8D-01, -1.9D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.198707 6 C s 10 0.177903 1 O s 95 -0.173355 4 C s 280 -0.171702 11 O s 307 0.162946 12 O s 64 -0.144400 3 O s 6 0.134860 1 O s 276 -0.127469 11 O s 277 0.122735 11 O px 303 0.118663 12 O s Vector 35 Occ=2.000000D+00 E=-3.780408D-01 MO Center= -7.8D-01, 1.9D-01, -3.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.156786 2 N pz 307 0.149685 12 O s 306 0.138934 12 O pz 359 -0.138850 14 O py 361 0.138595 14 O s 358 0.133089 14 O px 251 -0.130538 10 N py 420 -0.124897 19 H s 333 -0.118640 13 C pz 334 -0.107125 13 C s Vector 36 Occ=2.000000D+00 E=-3.659080D-01 MO Center= 3.0D-01, -1.1D+00, -8.3D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.198234 3 O s 61 -0.172366 3 O px 34 0.163113 2 N px 199 0.154886 8 O s 116 0.145775 5 C py 197 0.145782 8 O py 60 0.136299 3 O s 380 -0.129765 15 H s 10 -0.127095 1 O s 57 -0.118838 3 O px Vector 37 Occ=2.000000D+00 E=-3.408505D-01 MO Center= 7.8D-01, 1.9D-01, 8.7D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 142 0.178743 6 C px 331 0.176938 13 C px 390 0.159233 16 H s 138 0.122887 6 C px 327 0.116303 13 C px 389 0.110967 16 H s 198 -0.106999 8 O pz 168 -0.103197 7 C s 41 0.102507 2 N s 410 -0.102971 18 H s Vector 38 Occ=2.000000D+00 E=-3.270632D-01 MO Center= 1.1D+00, 3.7D-01, 3.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.170672 8 O pz 202 0.147452 8 O pz 149 0.141782 6 C s 95 -0.138619 4 C s 142 0.125569 6 C px 332 -0.117759 13 C py 171 0.117140 7 C pz 390 0.114704 16 H s 194 0.113819 8 O pz 199 -0.106804 8 O s Vector 39 Occ=2.000000D+00 E=-3.099136D-01 MO Center= 9.4D-01, 7.2D-01, 3.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.365134 6 C s 95 0.348641 4 C s 198 -0.204945 8 O pz 202 -0.181214 8 O pz 171 -0.150763 7 C pz 196 0.137997 8 O px 194 -0.136651 8 O pz 233 0.137094 9 C pz 332 -0.134247 13 C py 200 0.115103 8 O px Vector 40 Occ=2.000000D+00 E=-2.943846D-01 MO Center= 1.3D+00, 3.6D-01, 3.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 197 0.233525 8 O py 201 0.181153 8 O py 199 0.167327 8 O s 193 0.158218 8 O py 115 -0.150265 5 C px 95 -0.138938 4 C s 149 0.138513 6 C s 143 0.118154 6 C py 88 0.112696 4 C px 111 -0.104243 5 C px Vector 41 Occ=2.000000D+00 E=-2.686680D-01 MO Center= 7.7D-01, 1.7D-01, -2.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.289239 6 C s 95 0.278821 4 C s 360 0.183497 14 O pz 364 0.153217 14 O pz 361 -0.148451 14 O s 197 -0.145360 8 O py 170 0.138225 7 C py 199 -0.131823 8 O s 116 0.125406 5 C py 356 0.123550 14 O pz Vector 42 Occ=2.000000D+00 E=-2.393945D-01 MO Center= -2.3D-01, -4.9D-02, -6.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 361 0.208357 14 O s 95 -0.185276 4 C s 149 0.174250 6 C s 359 -0.167236 14 O py 360 -0.142780 14 O pz 363 -0.137634 14 O py 357 0.135010 14 O s 420 -0.126599 19 H s 364 -0.122165 14 O pz 257 0.118350 10 N s Vector 43 Occ=2.000000D+00 E=-2.140990D-01 MO Center= 1.0D+00, -5.2D-01, 7.1D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.212794 5 C pz 144 0.178612 6 C pz 198 -0.160787 8 O pz 121 0.156310 5 C pz 202 -0.146954 8 O pz 148 0.138248 6 C pz 113 0.133149 5 C pz 90 0.120383 4 C pz 140 0.112781 6 C pz 194 -0.107497 8 O pz Vector 44 Occ=2.000000D+00 E=-1.852221D-01 MO Center= -8.6D-01, 1.9D+00, 3.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 0.330998 10 N s 278 0.263088 11 O py 282 0.247406 11 O py 274 0.180586 11 O py 284 -0.168553 11 O s 305 0.148007 12 O py 304 -0.143320 12 O px 308 -0.139419 12 O px 358 -0.127778 14 O px 309 0.125930 12 O py Vector 45 Occ=2.000000D+00 E=-1.820010D-01 MO Center= -9.0D-01, 1.3D-01, 8.5D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.251317 2 N s 62 -0.164851 3 O py 66 -0.156872 3 O py 305 0.154757 12 O py 279 0.144402 11 O pz 306 -0.142983 12 O pz 309 0.142283 12 O py 278 -0.139266 11 O py 283 0.135626 11 O pz 7 -0.132482 1 O px Vector 46 Occ=2.000000D+00 E=-1.788737D-01 MO Center= -8.5D-01, -3.3D-01, -8.7D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.249054 4 C s 149 -0.243951 6 C s 62 -0.161640 3 O py 41 0.153385 2 N s 66 -0.153777 3 O py 9 -0.151699 1 O pz 279 -0.150311 11 O pz 13 -0.138631 1 O pz 283 -0.137154 11 O pz 11 -0.123972 1 O px Vector 47 Occ=2.000000D+00 E=-1.765975D-01 MO Center= -9.7D-01, -2.2D+00, -7.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.296083 6 C s 63 0.278795 3 O pz 95 0.275637 4 C s 67 0.253895 3 O pz 9 -0.246034 1 O pz 13 -0.225705 1 O pz 41 -0.207748 2 N s 59 0.187773 3 O pz 5 -0.165165 1 O pz 231 0.132173 9 C px Vector 48 Occ=2.000000D+00 E=-1.641056D-01 MO Center= -9.2D-01, -1.9D-01, -9.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 0.229533 14 O px 362 0.213317 14 O px 359 0.183614 14 O py 363 0.177208 14 O py 149 0.175755 6 C s 62 0.171709 3 O py 95 -0.172511 4 C s 66 0.154344 3 O py 354 0.155095 14 O px 355 0.123852 14 O py Vector 49 Occ=2.000000D+00 E=-1.619549D-01 MO Center= -6.6D-01, 1.7D+00, 8.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 0.293676 12 O px 308 0.266893 12 O px 300 0.199977 12 O px 282 0.163681 11 O py 278 0.162745 11 O py 279 0.155259 11 O pz 309 -0.152847 12 O py 305 -0.149297 12 O py 62 -0.147688 3 O py 66 -0.138859 3 O py Vector 50 Occ=2.000000D+00 E=-1.530566D-01 MO Center= -8.0D-01, -1.7D+00, -7.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.347323 6 C s 95 -0.309738 4 C s 7 0.258979 1 O px 62 -0.241289 3 O py 11 0.238510 1 O px 66 -0.230293 3 O py 3 0.177236 1 O px 58 -0.164161 3 O py 358 0.138932 14 O px 362 0.137442 14 O px Vector 51 Occ=2.000000D+00 E=-1.328484D-01 MO Center= 4.8D-01, 2.8D-01, 1.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 0.198746 9 C pz 198 -0.161949 8 O pz 257 -0.161808 10 N s 171 0.153966 7 C pz 202 -0.154714 8 O pz 90 -0.149549 4 C pz 175 0.139163 7 C pz 229 0.128092 9 C pz 221 0.124422 9 C pz 94 -0.122348 4 C pz Vector 52 Occ=2.000000D+00 E=-7.692641D-02 MO Center= 3.9D-01, -3.0D-01, 3.5D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 148 -0.218035 6 C pz 144 -0.205670 6 C pz 94 0.202102 4 C pz 90 0.198635 4 C pz 225 0.163060 9 C pz 95 0.152287 4 C s 229 0.147041 9 C pz 149 -0.140361 6 C s 152 -0.132776 6 C pz 140 -0.131599 6 C pz Vector 53 Occ=0.000000D+00 E= 4.742821D-02 MO Center= 7.9D-03, -1.2D-01, 1.8D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.244973 5 C pz 260 0.232931 10 N pz 175 -0.216469 7 C pz 233 -0.204600 9 C pz 40 -0.201714 2 N pz 341 0.200343 13 C pz 121 0.199315 5 C pz 36 -0.181123 2 N pz 95 -0.175866 4 C s 98 -0.175913 4 C pz Vector 54 Occ=0.000000D+00 E= 8.165628D-02 MO Center= 4.3D+00, 5.1D-01, 1.4D+00, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 3.944643 16 H s 95 -3.503412 4 C s 150 -3.497718 6 C px 149 1.800696 6 C s 231 -1.654599 9 C px 96 -1.349442 4 C px 402 1.341544 17 H s 230 -1.196393 9 C s 176 -1.153710 7 C s 257 -0.809786 10 N s Vector 55 Occ=0.000000D+00 E= 8.976352D-02 MO Center= -1.6D-01, -1.2D-01, 4.0D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.191772 6 C s 392 -0.968177 16 H s 340 -0.667127 13 C py 95 -0.644780 4 C s 150 0.549076 6 C px 152 0.475046 6 C pz 422 0.451673 19 H s 177 -0.443546 7 C px 412 -0.423118 18 H s 233 -0.362216 9 C pz Vector 56 Occ=0.000000D+00 E= 1.110151D-01 MO Center= 3.5D+00, -1.3D+00, 7.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 4.000611 15 H s 392 3.601897 16 H s 124 3.143391 5 C py 150 -2.536392 6 C px 402 -2.524488 17 H s 149 -2.394036 6 C s 177 2.300066 7 C px 122 -1.717817 5 C s 178 1.433030 7 C py 340 1.429143 13 C py Vector 57 Occ=0.000000D+00 E= 1.251369D-01 MO Center= -1.8D+00, 8.5D-01, -9.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 3.666319 18 H s 392 -2.705448 16 H s 339 2.567985 13 C px 422 2.206737 19 H s 150 2.016781 6 C px 338 -2.003218 13 C s 95 -1.816438 4 C s 340 -1.614155 13 C py 233 1.453509 9 C pz 231 1.380750 9 C px Vector 58 Occ=0.000000D+00 E= 1.374787D-01 MO Center= 1.6D+00, -7.3D-01, 2.1D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 6.876535 16 H s 382 -5.916800 15 H s 150 -4.546967 6 C px 124 -4.399540 5 C py 123 2.300309 5 C px 402 -2.076099 17 H s 412 -2.010581 18 H s 422 1.906486 19 H s 340 -1.855114 13 C py 149 -1.832162 6 C s Vector 59 Occ=0.000000D+00 E= 1.465241D-01 MO Center= -1.1D-01, -5.8D-01, 5.9D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 5.517440 18 H s 382 -4.977172 15 H s 392 3.784729 16 H s 339 3.720694 13 C px 124 -3.337582 5 C py 150 -2.238012 6 C px 341 -2.194752 13 C pz 123 1.830676 5 C px 402 -1.654884 17 H s 177 1.608258 7 C px Vector 60 Occ=0.000000D+00 E= 1.639030D-01 MO Center= 8.6D-01, 5.2D-01, -1.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.292111 10 N s 231 4.274185 9 C px 150 3.946999 6 C px 392 -3.301432 16 H s 177 -2.794935 7 C px 41 2.637575 2 N s 96 2.409566 4 C px 402 2.358114 17 H s 232 -2.267609 9 C py 149 -2.155934 6 C s Vector 61 Occ=0.000000D+00 E= 1.718036D-01 MO Center= 2.4D-01, -2.4D-01, 1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 231 -5.151778 9 C px 257 -4.854811 10 N s 149 4.687913 6 C s 150 -3.610594 6 C px 178 2.936514 7 C py 392 2.557341 16 H s 338 2.481233 13 C s 41 -2.144322 2 N s 177 2.072721 7 C px 95 -2.055858 4 C s Vector 62 Occ=0.000000D+00 E= 1.744416D-01 MO Center= 8.7D-01, 5.2D-04, -1.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.486758 4 C py 41 3.009935 2 N s 232 2.200044 9 C py 340 -1.622956 13 C py 341 1.518370 13 C pz 422 1.336570 19 H s 233 -1.292237 9 C pz 260 1.082546 10 N pz 412 -1.084578 18 H s 152 1.057295 6 C pz Vector 63 Occ=0.000000D+00 E= 1.801889D-01 MO Center= 9.6D-01, 2.0D-01, 6.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 4.764151 2 N s 149 -4.154927 6 C s 232 4.142317 9 C py 97 3.133675 4 C py 338 -2.067492 13 C s 257 -1.998328 10 N s 402 1.974234 17 H s 203 1.952262 8 O s 178 -1.754542 7 C py 233 1.749175 9 C pz Vector 64 Occ=0.000000D+00 E= 1.857607D-01 MO Center= 2.9D+00, 2.0D-02, 7.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 21.037687 4 C s 149 -20.332133 6 C s 150 11.003898 6 C px 392 -8.018045 16 H s 231 7.559234 9 C px 96 7.431425 4 C px 97 6.790761 4 C py 41 5.424587 2 N s 177 4.930918 7 C px 178 -4.577364 7 C py Vector 65 Occ=0.000000D+00 E= 1.995605D-01 MO Center= 1.2D+00, -1.0D+00, -1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.643149 6 C s 95 -2.807464 4 C s 232 -1.919313 9 C py 257 1.822978 10 N s 41 -1.796092 2 N s 125 -1.780560 5 C pz 97 -1.761509 4 C py 177 -1.687984 7 C px 392 -1.350910 16 H s 284 -1.150461 11 O s Vector 66 Occ=0.000000D+00 E= 2.060987D-01 MO Center= 9.5D-01, -2.4D-01, 1.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 5.135886 9 C py 257 -4.820019 10 N s 149 -3.539895 6 C s 95 3.388227 4 C s 178 -2.780505 7 C py 179 -2.213949 7 C pz 341 2.208550 13 C pz 14 -2.024619 1 O s 231 -1.734610 9 C px 365 1.714687 14 O s Vector 67 Occ=0.000000D+00 E= 2.114451D-01 MO Center= 1.1D+00, 3.2D-01, 2.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 5.807487 6 C px 177 -5.485129 7 C px 149 5.424981 6 C s 392 -4.982207 16 H s 124 -3.550746 5 C py 382 -3.412006 15 H s 338 2.684941 13 C s 230 2.580351 9 C s 122 2.404752 5 C s 402 2.058231 17 H s Vector 68 Occ=0.000000D+00 E= 2.125592D-01 MO Center= 1.1D+00, 1.7D-02, 1.0D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 4.731383 13 C py 392 3.379670 16 H s 150 -3.090285 6 C px 382 3.078943 15 H s 149 -2.975722 6 C s 97 -2.739508 4 C py 124 2.641031 5 C py 231 -2.536611 9 C px 179 2.343867 7 C pz 177 2.100333 7 C px Vector 69 Occ=0.000000D+00 E= 2.199922D-01 MO Center= 9.1D-01, -1.5D-01, 6.1D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 19.117603 4 C s 149 -18.118583 6 C s 178 -9.279053 7 C py 230 6.039421 9 C s 257 -5.715339 10 N s 41 -5.494627 2 N s 123 4.882571 5 C px 150 4.533087 6 C px 392 -4.356385 16 H s 232 4.062952 9 C py Vector 70 Occ=0.000000D+00 E= 2.310171D-01 MO Center= -6.9D-01, 4.6D-01, -2.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.327702 4 C s 339 -6.877208 13 C px 149 -5.965415 6 C s 412 -4.824693 18 H s 340 3.783252 13 C py 178 -3.228614 7 C py 230 2.933524 9 C s 233 -2.926333 9 C pz 257 -2.449352 10 N s 422 -2.324643 19 H s Vector 71 Occ=0.000000D+00 E= 2.334180D-01 MO Center= 2.8D-01, -4.1D-01, -7.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 -4.748106 9 C pz 179 4.418218 7 C pz 339 -4.156709 13 C px 257 4.047102 10 N s 412 -3.614417 18 H s 231 3.153338 9 C px 232 -3.078036 9 C py 178 2.900262 7 C py 341 2.775333 13 C pz 124 2.367414 5 C py Vector 72 Occ=0.000000D+00 E= 2.425783D-01 MO Center= -1.8D-01, 5.2D-01, -2.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.323967 10 N s 412 -5.904493 18 H s 339 -5.849524 13 C px 232 -5.077562 9 C py 233 3.832718 9 C pz 284 -3.790994 11 O s 179 -3.033275 7 C pz 178 2.967619 7 C py 98 -2.518536 4 C pz 260 -2.235449 10 N pz Vector 73 Occ=0.000000D+00 E= 2.455020D-01 MO Center= -1.2D-01, -3.7D-01, 2.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -7.342940 10 N s 232 7.012339 9 C py 97 6.638986 4 C py 123 6.350369 5 C px 149 -6.360897 6 C s 95 6.182473 4 C s 124 -5.561331 5 C py 150 -5.390240 6 C px 178 -4.980486 7 C py 340 -4.760615 13 C py Vector 74 Occ=0.000000D+00 E= 2.499814D-01 MO Center= 9.6D-01, -5.1D-01, 8.7D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 41.495259 6 C s 95 -37.445922 4 C s 177 -11.895908 7 C px 123 -11.251347 5 C px 178 11.155305 7 C py 231 -9.545974 9 C px 230 -6.791413 9 C s 257 -6.324945 10 N s 340 -5.994991 13 C py 125 -5.375513 5 C pz Vector 75 Occ=0.000000D+00 E= 2.534586D-01 MO Center= 1.2D+00, -9.0D-01, 1.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.864930 4 C s 149 -14.073344 6 C s 124 9.676838 5 C py 41 -9.029091 2 N s 340 7.313438 13 C py 382 6.148374 15 H s 151 -5.975854 6 C py 150 4.913987 6 C px 97 -3.874463 4 C py 177 3.694693 7 C px Vector 76 Occ=0.000000D+00 E= 2.581245D-01 MO Center= -1.1D-01, -2.4D-01, 1.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -5.454136 10 N s 311 5.392990 12 O s 41 5.286147 2 N s 341 4.624547 13 C pz 14 -4.028411 1 O s 98 -3.635261 4 C pz 260 -3.398485 10 N pz 365 2.987710 14 O s 258 -2.748922 10 N px 149 -2.311202 6 C s Vector 77 Occ=0.000000D+00 E= 2.645002D-01 MO Center= 2.3D-01, -2.1D-01, -6.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 177 -8.390210 7 C px 340 -8.329228 13 C py 150 7.980345 6 C px 232 7.863995 9 C py 231 6.418741 9 C px 392 -6.127738 16 H s 339 -5.557863 13 C px 382 4.919919 15 H s 41 -4.788846 2 N s 178 -4.752358 7 C py Vector 78 Occ=0.000000D+00 E= 2.683183D-01 MO Center= -5.6D-02, -6.0D-01, 3.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -24.206701 6 C s 95 22.345966 4 C s 233 11.737383 9 C pz 98 8.727979 4 C pz 341 -8.735901 13 C pz 178 -7.572533 7 C py 179 -7.395477 7 C pz 123 6.033378 5 C px 124 5.898249 5 C py 340 5.475517 13 C py Vector 79 Occ=0.000000D+00 E= 2.710824D-01 MO Center= 1.6D+00, -1.1D+00, -3.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 21.366931 4 C s 149 -21.033861 6 C s 178 -7.713886 7 C py 125 7.491835 5 C pz 150 6.615755 6 C px 382 6.080436 15 H s 124 5.654943 5 C py 98 -5.155502 4 C pz 232 5.154361 9 C py 392 -5.152370 16 H s Vector 80 Occ=0.000000D+00 E= 2.843105D-01 MO Center= 2.0D-01, 8.1D-02, 2.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 177 6.701759 7 C px 95 5.085633 4 C s 149 -5.025846 6 C s 150 -4.507869 6 C px 123 4.278439 5 C px 96 -4.232804 4 C px 311 -4.115895 12 O s 124 3.973171 5 C py 341 3.810914 13 C pz 260 3.601635 10 N pz Vector 81 Occ=0.000000D+00 E= 2.898232D-01 MO Center= 8.5D-01, 4.2D-01, 5.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 8.309698 6 C px 41 6.698043 2 N s 392 -6.222254 16 H s 178 -6.005182 7 C py 177 -4.775189 7 C px 231 4.567463 9 C px 96 4.344514 4 C px 311 -4.314284 12 O s 284 4.228568 11 O s 95 4.196058 4 C s Vector 82 Occ=0.000000D+00 E= 2.982208D-01 MO Center= -7.9D-01, -2.6D-01, -4.8D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -20.379880 6 C s 95 19.966568 4 C s 340 12.537818 13 C py 42 -9.925760 2 N px 68 -8.139043 3 O s 257 -7.601435 10 N s 284 7.449913 11 O s 14 7.244533 1 O s 96 7.136091 4 C px 341 6.888881 13 C pz Vector 83 Occ=0.000000D+00 E= 3.065257D-01 MO Center= -3.6D-01, -3.6D-01, 7.7D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -75.280334 6 C s 95 69.642590 4 C s 178 -23.534556 7 C py 231 19.381176 9 C px 123 17.270446 5 C px 177 16.498375 7 C px 230 14.423218 9 C s 232 13.813991 9 C py 340 10.083946 13 C py 41 -9.436613 2 N s Vector 84 Occ=0.000000D+00 E= 3.146552D-01 MO Center= 5.5D-01, 3.4D-01, 5.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 16.033155 10 N s 231 10.386078 9 C px 149 -9.617841 6 C s 232 -7.998445 9 C py 95 7.335575 4 C s 150 6.273136 6 C px 311 -4.305536 12 O s 341 4.210990 13 C pz 284 -3.638082 11 O s 233 -3.439581 9 C pz Vector 85 Occ=0.000000D+00 E= 3.194134D-01 MO Center= 4.4D-01, 6.3D-02, -2.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 24.483254 6 C s 95 -19.032964 4 C s 231 -10.805244 9 C px 96 -7.163775 4 C px 41 -6.142637 2 N s 340 -5.529203 13 C py 338 4.399246 13 C s 97 -3.699638 4 C py 150 -3.710565 6 C px 233 -3.615082 9 C pz Vector 86 Occ=0.000000D+00 E= 3.320640D-01 MO Center= 1.6D-01, -1.1D+00, -2.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 19.625395 2 N s 97 14.968056 4 C py 14 -7.081731 1 O s 340 -6.267947 13 C py 124 -5.422631 5 C py 96 5.059595 4 C px 43 -4.728968 2 N py 98 3.823796 4 C pz 177 3.441209 7 C px 232 3.300420 9 C py Vector 87 Occ=0.000000D+00 E= 3.342092D-01 MO Center= -3.2D-01, -4.0D-01, 3.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.170024 10 N s 95 -4.311871 4 C s 412 3.407708 18 H s 232 -3.161410 9 C py 122 -2.977534 5 C s 230 -2.960184 9 C s 339 2.815677 13 C px 338 -2.674347 13 C s 124 1.996314 5 C py 231 1.998162 9 C px Vector 88 Occ=0.000000D+00 E= 3.415584D-01 MO Center= 2.9D-01, -3.4D-01, -2.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -24.277125 6 C s 95 23.134598 4 C s 97 11.981159 4 C py 257 -11.784074 10 N s 232 10.872510 9 C py 41 9.806319 2 N s 96 6.986465 4 C px 150 6.691736 6 C px 178 -6.649986 7 C py 233 6.222343 9 C pz Vector 89 Occ=0.000000D+00 E= 3.491036D-01 MO Center= 3.7D-01, 1.5D-02, 2.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -9.701978 6 C s 95 9.556938 4 C s 150 7.705377 6 C px 231 5.403187 9 C px 124 -4.963675 5 C py 178 -4.852656 7 C py 96 4.573121 4 C px 392 -3.937855 16 H s 42 -3.823113 2 N px 257 3.809394 10 N s Vector 90 Occ=0.000000D+00 E= 3.521769D-01 MO Center= -3.7D-01, -1.8D-02, -2.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 12.292562 10 N s 95 -8.807444 4 C s 149 7.923995 6 C s 232 -5.367007 9 C py 41 -4.401137 2 N s 340 -3.566524 13 C py 230 -3.245764 9 C s 311 -2.980155 12 O s 178 2.327340 7 C py 233 -2.280354 9 C pz Vector 91 Occ=0.000000D+00 E= 3.598168D-01 MO Center= -3.2D-01, 4.1D-01, -5.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 18.993156 4 C s 149 -18.022337 6 C s 340 10.242669 13 C py 42 -5.091631 2 N px 231 4.889991 9 C px 150 4.562011 6 C px 230 4.345611 9 C s 96 4.309739 4 C px 178 -4.240698 7 C py 259 3.639010 10 N py Vector 92 Occ=0.000000D+00 E= 3.663130D-01 MO Center= -2.3D-01, -5.7D-01, -4.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -17.876746 6 C s 95 16.519667 4 C s 41 11.989585 2 N s 97 8.922071 4 C py 98 8.011538 4 C pz 150 7.860127 6 C px 96 7.703005 4 C px 232 6.029183 9 C py 178 -5.654934 7 C py 68 -5.339447 3 O s Vector 93 Occ=0.000000D+00 E= 3.718125D-01 MO Center= -2.3D-01, 1.2D+00, 3.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 12.354135 10 N s 149 -10.104818 6 C s 231 8.559073 9 C px 232 -6.133355 9 C py 95 5.956705 4 C s 284 -5.235135 11 O s 41 4.725581 2 N s 179 4.138096 7 C pz 96 3.982890 4 C px 258 -3.908605 10 N px Vector 94 Occ=0.000000D+00 E= 3.798181D-01 MO Center= 1.9D-01, 1.0D-01, -2.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 17.225345 6 C s 95 -13.370759 4 C s 177 -10.676384 7 C px 257 -7.603305 10 N s 340 -7.048883 13 C py 123 -6.887193 5 C px 150 6.060439 6 C px 178 4.753204 7 C py 41 -4.678844 2 N s 258 -4.229372 10 N px Vector 95 Occ=0.000000D+00 E= 3.857798D-01 MO Center= 5.0D-01, 1.1D+00, 5.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 17.484806 6 C s 95 -14.635379 4 C s 178 6.965457 7 C py 231 -5.627030 9 C px 177 -4.659106 7 C px 311 3.997139 12 O s 260 -3.726203 10 N pz 257 -3.564867 10 N s 232 -3.529831 9 C py 340 -3.177319 13 C py Vector 96 Occ=0.000000D+00 E= 3.862117D-01 MO Center= 3.3D-01, 6.9D-01, -7.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.025593 4 C s 149 -10.564982 6 C s 340 7.870329 13 C py 177 5.965036 7 C px 150 4.392966 6 C px 41 -4.190504 2 N s 341 -4.108068 13 C pz 230 3.533720 9 C s 98 3.084204 4 C pz 124 3.042631 5 C py Vector 97 Occ=0.000000D+00 E= 3.920674D-01 MO Center= 2.2D-01, -5.9D-01, 1.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 4.767131 2 N s 341 3.613054 13 C pz 340 3.561121 13 C py 98 -3.521517 4 C pz 124 3.347044 5 C py 257 -3.303415 10 N s 177 -3.187077 7 C px 260 3.095428 10 N pz 178 -2.985800 7 C py 382 2.884864 15 H s Vector 98 Occ=0.000000D+00 E= 3.995979D-01 MO Center= 4.6D-01, -4.7D-01, 1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 7.626242 6 C px 124 7.079798 5 C py 392 -5.359479 16 H s 382 5.094439 15 H s 95 4.805865 4 C s 123 -4.537060 5 C px 257 -4.492761 10 N s 340 4.184538 13 C py 339 -3.071750 13 C px 391 -2.946347 16 H s Vector 99 Occ=0.000000D+00 E= 4.058759D-01 MO Center= 3.5D-01, 6.5D-01, 3.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -29.242981 6 C s 95 28.506688 4 C s 177 9.071565 7 C px 231 7.134368 9 C px 150 6.754774 6 C px 124 6.405604 5 C py 257 6.059254 10 N s 230 5.027711 9 C s 96 4.889160 4 C px 97 4.852749 4 C py Vector 100 Occ=0.000000D+00 E= 4.089437D-01 MO Center= 1.1D+00, 2.7D-01, 4.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.257181 4 C s 149 -8.433188 6 C s 177 5.267040 7 C px 233 4.836012 9 C pz 150 4.576444 6 C px 340 3.931168 13 C py 203 -3.158696 8 O s 392 -3.061273 16 H s 339 2.984304 13 C px 341 -2.826479 13 C pz Vector 101 Occ=0.000000D+00 E= 4.147988D-01 MO Center= -2.6D-01, -8.9D-01, 1.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.972893 4 C s 340 8.733072 13 C py 149 -6.278252 6 C s 232 -5.635466 9 C py 97 -5.540487 4 C py 151 -5.393857 6 C py 124 5.365678 5 C py 150 4.977596 6 C px 41 -4.538096 2 N s 392 -3.639987 16 H s Vector 102 Occ=0.000000D+00 E= 4.178084D-01 MO Center= -1.8D-02, 3.6D-02, -8.9D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 26.767641 4 C s 149 -24.634220 6 C s 257 -10.382968 10 N s 177 9.632429 7 C px 232 8.565937 9 C py 178 -8.469689 7 C py 123 7.886915 5 C px 230 7.871097 9 C s 41 -7.626152 2 N s 150 -7.479746 6 C px Vector 103 Occ=0.000000D+00 E= 4.259266D-01 MO Center= -1.9D-01, 4.2D-01, 3.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 37.410322 4 C s 149 -36.960018 6 C s 178 -14.167130 7 C py 41 -12.758392 2 N s 232 12.311594 9 C py 231 10.857205 9 C px 177 8.280690 7 C px 230 8.084836 9 C s 150 7.087197 6 C px 123 5.894561 5 C px Vector 104 Occ=0.000000D+00 E= 4.300480D-01 MO Center= 8.6D-03, -2.7D-01, -6.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -31.801676 6 C s 95 30.781252 4 C s 231 11.852239 9 C px 150 9.990216 6 C px 96 9.357624 4 C px 42 -8.906858 2 N px 178 -8.017052 7 C py 233 7.195685 9 C pz 338 -6.573881 13 C s 14 6.201049 1 O s Vector 105 Occ=0.000000D+00 E= 4.347733D-01 MO Center= -1.7D-01, 5.0D-01, 2.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -35.912089 6 C s 95 33.801466 4 C s 178 -15.075545 7 C py 123 12.069955 5 C px 231 11.963981 9 C px 232 10.783376 9 C py 230 10.566951 9 C s 233 8.354321 9 C pz 258 -8.181688 10 N px 176 6.586793 7 C s Vector 106 Occ=0.000000D+00 E= 4.428178D-01 MO Center= -3.3D-01, -8.2D-01, -4.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -14.316143 6 C s 95 13.137062 4 C s 177 8.041873 7 C px 150 -6.088915 6 C px 123 4.894856 5 C px 41 -4.691069 2 N s 392 4.544201 16 H s 179 4.206700 7 C pz 98 -4.117215 4 C pz 257 3.750983 10 N s Vector 107 Occ=0.000000D+00 E= 4.454230D-01 MO Center= 5.6D-01, -1.5D-01, -1.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 17.818420 6 C s 95 -14.054755 4 C s 177 -9.755639 7 C px 123 -7.683830 5 C px 150 6.635915 6 C px 233 -6.657886 9 C pz 203 6.244597 8 O s 98 -6.194895 4 C pz 340 -5.122136 13 C py 392 -4.799432 16 H s Vector 108 Occ=0.000000D+00 E= 4.499560D-01 MO Center= 2.1D-01, -4.0D-02, 1.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 12.684459 6 C s 95 -9.953502 4 C s 203 5.749202 8 O s 232 -4.846510 9 C py 259 4.423059 10 N py 177 -4.355942 7 C px 178 4.299413 7 C py 233 -4.057300 9 C pz 338 4.021313 13 C s 401 -3.737286 17 H s Vector 109 Occ=0.000000D+00 E= 4.584519D-01 MO Center= -6.3D-01, 3.1D-01, -1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 14.750443 6 C s 95 -11.177093 4 C s 178 7.390853 7 C py 232 -7.195016 9 C py 233 -6.171696 9 C pz 340 5.751528 13 C py 97 -4.845723 4 C py 231 -4.568262 9 C px 123 -4.458477 5 C px 338 4.094206 13 C s Vector 110 Occ=0.000000D+00 E= 4.604205D-01 MO Center= 5.0D-01, -2.4D-01, 4.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 22.058999 6 C s 95 -17.891211 4 C s 124 -10.996833 5 C py 203 -8.469998 8 O s 340 -8.147897 13 C py 177 -7.046423 7 C px 178 5.853110 7 C py 382 -5.744464 15 H s 98 -5.221126 4 C pz 232 -5.155494 9 C py Vector 111 Occ=0.000000D+00 E= 4.699997D-01 MO Center= -4.6D-01, -1.1D-01, 7.9D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 231 9.283695 9 C px 95 9.058924 4 C s 339 -7.845498 13 C px 42 -7.229556 2 N px 149 -7.186201 6 C s 150 6.683690 6 C px 96 6.065809 4 C px 257 5.958788 10 N s 68 -5.046812 3 O s 98 5.001365 4 C pz Vector 112 Occ=0.000000D+00 E= 4.714116D-01 MO Center= -3.3D-01, 1.7D-01, -4.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 16.713375 6 C s 95 -14.524583 4 C s 177 -8.414527 7 C px 339 -7.430219 13 C px 179 -6.803723 7 C pz 233 5.566255 9 C pz 412 -4.858460 18 H s 41 4.496598 2 N s 43 4.278865 2 N py 97 -4.194251 4 C py Vector 113 Occ=0.000000D+00 E= 4.760684D-01 MO Center= -3.0D-01, 5.6D-01, 3.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 259 -7.606344 10 N py 232 7.399310 9 C py 340 -5.918306 13 C py 341 -4.689780 13 C pz 124 3.696136 5 C py 95 -3.552270 4 C s 203 3.247251 8 O s 382 3.127499 15 H s 98 3.096802 4 C pz 97 2.890860 4 C py Vector 114 Occ=0.000000D+00 E= 4.831966D-01 MO Center= 2.2D-02, 5.1D-01, 4.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 -7.999709 9 C py 178 7.766769 7 C py 258 -6.428061 10 N px 284 -6.007761 11 O s 203 -5.242597 8 O s 260 -4.515304 10 N pz 149 -4.344248 6 C s 42 -4.317257 2 N px 401 4.325680 17 H s 43 -4.289754 2 N py Vector 115 Occ=0.000000D+00 E= 4.892269D-01 MO Center= -3.9D-01, 2.6D-01, -8.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 47.985438 6 C s 95 -42.401084 4 C s 231 -22.702897 9 C px 340 -12.305653 13 C py 178 11.922271 7 C py 338 9.862700 13 C s 96 -9.396193 4 C px 150 -8.687857 6 C px 124 -7.605822 5 C py 203 6.741576 8 O s Vector 116 Occ=0.000000D+00 E= 4.958696D-01 MO Center= 6.4D-02, 1.2D+00, 8.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -25.091853 6 C s 95 23.619177 4 C s 178 -10.087143 7 C py 231 9.435950 9 C px 340 6.747008 13 C py 123 6.142789 5 C px 230 5.633775 9 C s 176 4.231106 7 C s 341 4.218600 13 C pz 150 3.953009 6 C px Vector 117 Occ=0.000000D+00 E= 5.007685D-01 MO Center= 3.1D-02, -6.7D-01, -3.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 6.264811 4 C px 233 6.164943 9 C pz 150 6.054879 6 C px 177 -5.823804 7 C px 257 -5.657306 10 N s 258 -5.257215 10 N px 311 5.265970 12 O s 179 -4.881207 7 C pz 42 -4.740087 2 N px 203 4.600156 8 O s Vector 118 Occ=0.000000D+00 E= 5.119322D-01 MO Center= -5.0D-01, -3.0D-01, -2.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -15.970235 6 C s 95 14.958496 4 C s 43 -9.159557 2 N py 232 8.342451 9 C py 177 7.567989 7 C px 14 -7.088763 1 O s 97 6.643529 4 C py 124 4.553543 5 C py 259 -4.349810 10 N py 41 4.064955 2 N s Vector 119 Occ=0.000000D+00 E= 5.168116D-01 MO Center= 1.6D-01, 2.4D-01, 2.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 8.497992 13 C py 95 7.616993 4 C s 41 -6.571986 2 N s 97 -5.624393 4 C py 177 5.345859 7 C px 96 -4.558719 4 C px 203 -4.545922 8 O s 91 -4.506525 4 C s 43 4.442097 2 N py 124 4.399056 5 C py Vector 120 Occ=0.000000D+00 E= 5.199243D-01 MO Center= 3.2D-01, 3.4D-01, -1.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 42.145374 4 C s 149 -42.331318 6 C s 232 15.562519 9 C py 178 -13.845324 7 C py 257 -12.901190 10 N s 233 10.697606 9 C pz 230 9.265219 9 C s 177 9.050331 7 C px 97 8.766537 4 C py 150 8.396328 6 C px Vector 121 Occ=0.000000D+00 E= 5.416405D-01 MO Center= -3.7D-02, 4.8D-01, 2.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 17.256785 10 N s 284 -10.180359 11 O s 258 -6.826060 10 N px 149 -5.848778 6 C s 311 -5.543066 12 O s 340 -4.798119 13 C py 231 4.369765 9 C px 95 3.494521 4 C s 97 3.342400 4 C py 341 -3.055175 13 C pz Vector 122 Occ=0.000000D+00 E= 5.434110D-01 MO Center= -5.1D-01, -2.9D-01, -8.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -31.216990 6 C s 95 30.340520 4 C s 257 -13.540503 10 N s 178 -10.335424 7 C py 232 9.993437 9 C py 341 7.757519 13 C pz 177 7.690263 7 C px 231 7.084917 9 C px 123 6.847457 5 C px 41 -6.604657 2 N s Vector 123 Occ=0.000000D+00 E= 5.447341D-01 MO Center= -8.1D-01, -9.9D-01, -3.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 21.649714 6 C s 41 -19.490047 2 N s 95 -17.024528 4 C s 257 -14.050851 10 N s 68 9.722903 3 O s 96 -8.833410 4 C px 231 -7.636864 9 C px 42 7.564990 2 N px 177 -6.001393 7 C px 14 5.776384 1 O s Vector 124 Occ=0.000000D+00 E= 5.553632D-01 MO Center= -9.3D-01, 3.7D-01, -2.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.473504 6 C s 95 -8.937864 4 C s 231 -7.277116 9 C px 257 -6.827402 10 N s 41 5.024979 2 N s 341 -4.840665 13 C pz 150 -4.485081 6 C px 258 4.047053 10 N px 14 -3.912867 1 O s 97 -3.842153 4 C py Vector 125 Occ=0.000000D+00 E= 5.696876D-01 MO Center= -5.4D-01, 2.4D-01, -1.1D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 18.060549 6 C s 41 17.135052 2 N s 365 -15.434394 14 O s 95 -15.230716 4 C s 257 -15.161572 10 N s 231 -13.084946 9 C px 341 -6.847826 13 C pz 97 6.752767 4 C py 178 6.269534 7 C py 421 6.186016 19 H s Vector 126 Occ=0.000000D+00 E= 5.764335D-01 MO Center= -1.6D-01, -3.7D-01, -1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 18.724347 2 N s 257 -17.826024 10 N s 14 -12.140278 1 O s 311 9.196463 12 O s 97 9.013051 4 C py 232 7.742553 9 C py 365 7.311488 14 O s 284 6.462995 11 O s 43 -6.356879 2 N py 421 -5.417294 19 H s Vector 127 Occ=0.000000D+00 E= 5.988975D-01 MO Center= 1.7D-01, -1.3D-01, 8.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 23.877687 6 C s 95 -21.214147 4 C s 41 16.023472 2 N s 68 -9.555339 3 O s 178 7.148991 7 C py 231 -5.767874 9 C px 230 -5.351998 9 C s 177 -5.235232 7 C px 123 -4.770755 5 C px 311 -4.761815 12 O s Vector 128 Occ=0.000000D+00 E= 6.215978D-01 MO Center= 1.2D+00, -5.0D-01, 1.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.347815 4 C s 149 -7.813383 6 C s 257 -6.480405 10 N s 14 5.143336 1 O s 284 4.725259 11 O s 42 -4.611794 2 N px 340 4.568451 13 C py 68 -4.318112 3 O s 43 3.211935 2 N py 341 2.840534 13 C pz Vector 129 Occ=0.000000D+00 E= 6.293782D-01 MO Center= 1.6D-01, 6.5D-01, 4.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 21.755128 6 C s 95 -18.245928 4 C s 311 17.250213 12 O s 284 -11.058533 11 O s 260 -10.262919 10 N pz 258 -9.969233 10 N px 257 -9.619011 10 N s 177 -9.478040 7 C px 41 9.355691 2 N s 68 -9.043744 3 O s Vector 130 Occ=0.000000D+00 E= 6.451651D-01 MO Center= 8.0D-01, 4.1D-01, 3.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 11.625593 11 O s 311 -7.448388 12 O s 257 -6.687138 10 N s 260 6.478734 10 N pz 124 5.236910 5 C py 365 5.017056 14 O s 258 4.972460 10 N px 41 -4.577689 2 N s 95 4.557311 4 C s 68 4.392437 3 O s Vector 131 Occ=0.000000D+00 E= 6.468881D-01 MO Center= 1.5D-01, -1.2D+00, -1.5D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 14.682836 3 O s 42 11.854280 2 N px 14 -11.103921 1 O s 43 -8.640539 2 N py 340 -5.956367 13 C py 149 -5.650442 6 C s 150 4.918315 6 C px 41 -4.874477 2 N s 95 4.878141 4 C s 311 4.241647 12 O s Vector 132 Occ=0.000000D+00 E= 6.625910D-01 MO Center= 6.7D-01, 2.7D-02, -9.9D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -11.625325 6 C s 95 10.934839 4 C s 150 8.483395 6 C px 284 -6.721043 11 O s 257 6.570971 10 N s 231 6.016749 9 C px 42 -5.096973 2 N px 96 4.993662 4 C px 124 4.980188 5 C py 340 4.881102 13 C py Vector 133 Occ=0.000000D+00 E= 6.748837D-01 MO Center= 6.6D-01, 5.7D-01, 2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.095272 4 C s 284 11.656572 11 O s 149 -11.496570 6 C s 311 -9.115239 12 O s 178 -7.686106 7 C py 260 6.676649 10 N pz 150 6.390265 6 C px 231 5.831091 9 C px 232 5.282151 9 C py 258 4.866072 10 N px Vector 134 Occ=0.000000D+00 E= 6.778082D-01 MO Center= 5.7D-01, -8.8D-02, 2.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -30.448792 6 C s 95 27.963424 4 C s 14 9.933398 1 O s 178 -9.168798 7 C py 340 9.061747 13 C py 231 8.127444 9 C px 68 -7.851626 3 O s 42 -7.781671 2 N px 177 7.689201 7 C px 311 -6.954591 12 O s Vector 135 Occ=0.000000D+00 E= 6.886364D-01 MO Center= 4.3D-01, -1.6D+00, -2.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 17.805777 1 O s 68 -14.776876 3 O s 42 -12.474135 2 N px 149 11.651205 6 C s 95 -9.782532 4 C s 43 9.433267 2 N py 123 -6.793319 5 C px 97 -4.868540 4 C py 177 -4.595297 7 C px 178 3.955274 7 C py Vector 136 Occ=0.000000D+00 E= 7.002075D-01 MO Center= 2.2D-03, -3.3D-01, -4.0D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -8.690585 6 C s 41 8.193029 2 N s 95 7.878173 4 C s 421 -6.850715 19 H s 97 5.957862 4 C py 96 4.857681 4 C px 91 4.514859 4 C s 365 3.571736 14 O s 381 -3.157155 15 H s 231 3.030066 9 C px Vector 137 Occ=0.000000D+00 E= 7.057569D-01 MO Center= 1.1D+00, -4.5D-01, 2.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 18.215743 6 C s 95 -15.840879 4 C s 41 -9.711272 2 N s 232 -7.319774 9 C py 97 -6.988461 4 C py 178 6.274394 7 C py 96 -4.788180 4 C px 98 -4.719145 4 C pz 177 -4.413704 7 C px 14 3.993783 1 O s Vector 138 Occ=0.000000D+00 E= 7.094627D-01 MO Center= 9.7D-01, -1.2D-01, 1.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.384019 4 C s 149 -5.726829 6 C s 41 -4.497546 2 N s 227 4.359421 9 C px 147 -3.670371 6 C py 401 -3.496885 17 H s 178 -3.440338 7 C py 14 3.401526 1 O s 173 3.345000 7 C px 118 -2.840184 5 C s Vector 139 Occ=0.000000D+00 E= 7.225657D-01 MO Center= 6.4D-01, -6.3D-01, 8.6D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 9.237983 2 N s 14 -6.052749 1 O s 97 4.049394 4 C py 95 -3.816429 4 C s 284 -3.586013 11 O s 340 -3.531208 13 C py 124 -3.249194 5 C py 43 -2.967239 2 N py 258 -2.910499 10 N px 257 2.636760 10 N s Vector 140 Occ=0.000000D+00 E= 7.406578D-01 MO Center= 2.4D-02, 4.2D-01, -1.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.287985 4 C s 149 -13.480574 6 C s 340 8.978714 13 C py 177 8.109179 7 C px 311 -5.220624 12 O s 258 3.614345 10 N px 336 3.624723 13 C py 260 3.543025 10 N pz 174 -3.297045 7 C py 284 3.096780 11 O s Vector 141 Occ=0.000000D+00 E= 7.514734D-01 MO Center= 7.3D-01, -3.8D-01, 2.0D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.838985 4 C s 14 6.658601 1 O s 149 -6.374831 6 C s 43 5.236217 2 N py 340 5.228385 13 C py 42 -5.136544 2 N px 124 4.859922 5 C py 68 -4.692579 3 O s 172 -3.974022 7 C s 147 3.864762 6 C py Vector 142 Occ=0.000000D+00 E= 7.536686D-01 MO Center= 4.7D-01, 2.0D-01, 4.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.634324 10 N s 95 -6.379884 4 C s 149 6.050077 6 C s 232 -5.187830 9 C py 311 -4.205498 12 O s 227 -3.541047 9 C px 337 -3.549944 13 C pz 336 -3.476875 13 C py 93 -2.570002 4 C py 96 -2.519608 4 C px Vector 143 Occ=0.000000D+00 E= 7.697246D-01 MO Center= 8.7D-02, 2.3D-01, 1.9D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 17.948427 4 C s 149 -16.735835 6 C s 340 6.415452 13 C py 68 -4.819589 3 O s 339 -4.532093 13 C px 178 -4.489028 7 C py 150 4.412035 6 C px 231 4.368331 9 C px 42 -4.247664 2 N px 177 3.979669 7 C px Vector 144 Occ=0.000000D+00 E= 7.769562D-01 MO Center= 2.4D-01, -1.3D-01, -2.0D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.741795 4 C s 149 -9.887600 6 C s 284 7.843256 11 O s 177 6.408693 7 C px 41 -5.893836 2 N s 260 5.565010 10 N pz 258 5.521643 10 N px 150 -5.405779 6 C px 311 -5.372921 12 O s 123 4.279210 5 C px Vector 145 Occ=0.000000D+00 E= 7.869429D-01 MO Center= -4.1D-01, 2.0D-01, -5.9D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 5.487056 9 C pz 227 5.455955 9 C px 172 -4.987898 7 C s 341 -4.819329 13 C pz 411 4.746408 18 H s 149 -4.404793 6 C s 338 -3.968506 13 C s 97 -3.852329 4 C py 259 -3.813757 10 N py 260 -3.411517 10 N pz Vector 146 Occ=0.000000D+00 E= 7.973047D-01 MO Center= 1.2D-01, -3.3D-01, -8.7D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -9.974761 6 C s 95 9.675753 4 C s 257 -6.879302 10 N s 41 -5.800938 2 N s 178 -4.491799 7 C py 232 4.306607 9 C py 284 4.173005 11 O s 340 3.747366 13 C py 260 3.351265 10 N pz 177 2.861254 7 C px Vector 147 Occ=0.000000D+00 E= 8.052296D-01 MO Center= 3.9D-01, -2.1D-01, 1.8D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.946063 2 N s 257 6.527893 10 N s 97 5.450347 4 C py 95 -5.262181 4 C s 124 -4.558165 5 C py 227 4.442933 9 C px 149 4.392160 6 C s 233 -4.251445 9 C pz 91 3.133857 4 C s 381 -3.098925 15 H s Vector 148 Occ=0.000000D+00 E= 8.133252D-01 MO Center= 6.6D-01, -6.9D-01, -1.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 7.032143 9 C py 257 -6.321989 10 N s 149 -5.838781 6 C s 284 4.801096 11 O s 95 4.366256 4 C s 123 4.266853 5 C px 177 3.996178 7 C px 42 3.599639 2 N px 150 -3.571886 6 C px 411 3.488957 18 H s Vector 149 Occ=0.000000D+00 E= 8.230158D-01 MO Center= -4.2D-03, -4.1D-01, -1.1D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.857208 6 C s 41 -5.162801 2 N s 95 -4.843115 4 C s 124 4.187599 5 C py 334 3.845721 13 C s 97 -3.442734 4 C py 381 3.436005 15 H s 411 -3.401490 18 H s 178 3.076427 7 C py 123 -2.940782 5 C px Vector 150 Occ=0.000000D+00 E= 8.289524D-01 MO Center= 7.9D-01, -6.6D-02, 9.9D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 4.441187 10 N s 124 -4.141145 5 C py 228 -3.894880 9 C py 120 -3.834979 5 C py 381 -3.683663 15 H s 150 -2.951593 6 C px 365 -2.846878 14 O s 123 2.616997 5 C px 260 -2.576489 10 N pz 95 -2.516045 4 C s Vector 151 Occ=0.000000D+00 E= 8.415798D-01 MO Center= 6.2D-01, -5.2D-01, -1.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.494007 4 C s 150 8.577825 6 C px 149 -8.037071 6 C s 145 -6.013488 6 C s 41 -5.433840 2 N s 146 5.121142 6 C px 120 5.055208 5 C py 124 4.851078 5 C py 172 4.825648 7 C s 93 -4.453830 4 C py Vector 152 Occ=0.000000D+00 E= 8.505028D-01 MO Center= 1.6D+00, 7.3D-02, 3.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 9.691869 6 C px 231 7.218883 9 C px 95 6.238185 4 C s 149 -5.310261 6 C s 392 -4.535137 16 H s 391 -4.333532 16 H s 96 4.177630 4 C px 42 -4.131076 2 N px 177 -3.551666 7 C px 334 3.398502 13 C s Vector 153 Occ=0.000000D+00 E= 8.739113D-01 MO Center= 8.7D-01, 3.5D-01, 4.1D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.468777 4 C s 149 -14.115710 6 C s 150 5.887827 6 C px 231 4.809224 9 C px 174 4.498184 7 C py 145 4.448901 6 C s 173 -4.153842 7 C px 97 4.095187 4 C py 118 4.081891 5 C s 147 3.694934 6 C py Vector 154 Occ=0.000000D+00 E= 8.916020D-01 MO Center= 7.3D-01, 7.2D-01, 5.4D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.411098 10 N s 226 -4.026465 9 C s 258 3.810936 10 N px 365 -3.740294 14 O s 311 -3.425682 12 O s 229 -2.912997 9 C pz 228 -2.341218 9 C py 421 2.351693 19 H s 259 -2.207963 10 N py 253 1.987965 10 N s Vector 155 Occ=0.000000D+00 E= 8.980998D-01 MO Center= 1.9D+00, -6.2D-01, 3.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.099124 6 C s 147 -5.880484 6 C py 149 -5.815673 6 C s 95 5.637650 4 C s 119 -5.406526 5 C px 118 -5.224496 5 C s 150 4.572812 6 C px 124 -3.902128 5 C py 231 3.734838 9 C px 96 3.681993 4 C px Vector 156 Occ=0.000000D+00 E= 9.096512D-01 MO Center= 9.5D-01, -4.3D-01, 2.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.670601 6 C s 227 -6.425063 9 C px 173 -5.420958 7 C px 177 -5.388586 7 C px 95 -4.738017 4 C s 150 4.572747 6 C px 257 -4.482029 10 N s 118 4.311350 5 C s 145 4.037043 6 C s 91 -3.672159 4 C s Vector 157 Occ=0.000000D+00 E= 9.297508D-01 MO Center= 1.1D+00, 6.8D-01, 3.8D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.244553 4 C s 149 -7.930999 6 C s 226 6.095463 9 C s 257 -6.068493 10 N s 177 3.422845 7 C px 232 3.064646 9 C py 230 2.484644 9 C s 311 2.312297 12 O s 233 2.290733 9 C pz 147 -2.259763 6 C py Vector 158 Occ=0.000000D+00 E= 9.358489D-01 MO Center= 8.8D-01, -4.3D-01, 3.3D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 9.637812 6 C s 91 7.717532 4 C s 95 -7.741473 4 C s 118 -6.749269 5 C s 93 -6.138490 4 C py 334 6.036364 13 C s 150 -5.574671 6 C px 172 5.369830 7 C s 145 -5.215386 6 C s 231 -4.535320 9 C px Vector 159 Occ=0.000000D+00 E= 9.425494D-01 MO Center= -1.2D-01, -3.6D-01, -4.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -15.779192 6 C s 95 14.422870 4 C s 41 -10.511647 2 N s 118 10.253447 5 C s 92 -8.685227 4 C px 336 7.049157 13 C py 257 6.513541 10 N s 227 5.696360 9 C px 91 5.079260 4 C s 231 4.966312 9 C px Vector 160 Occ=0.000000D+00 E= 9.669696D-01 MO Center= 5.8D-01, -1.0D+00, -1.8D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 -9.962446 4 C s 41 9.850510 2 N s 93 7.064695 4 C py 95 -6.040721 4 C s 119 -5.447333 5 C px 147 -4.570253 6 C py 172 4.581501 7 C s 149 4.343560 6 C s 92 -4.118470 4 C px 173 3.875762 7 C px Vector 161 Occ=0.000000D+00 E= 9.718110D-01 MO Center= 1.2D+00, 1.3D-01, 4.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.346873 2 N s 172 -6.270250 7 C s 91 -5.700988 4 C s 203 5.412064 8 O s 145 4.355859 6 C s 177 -3.932893 7 C px 173 -3.670704 7 C px 95 -3.064291 4 C s 119 -2.202958 5 C px 43 2.189057 2 N py Vector 162 Occ=0.000000D+00 E= 9.864258D-01 MO Center= 3.8D-01, -2.3D-01, 1.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 11.791129 9 C s 93 7.472949 4 C py 173 6.394693 7 C px 203 -5.224278 8 O s 334 -5.091483 13 C s 118 -4.921557 5 C s 231 4.120865 9 C px 335 -3.697365 13 C px 120 -3.651843 5 C py 145 3.567281 6 C s Vector 163 Occ=0.000000D+00 E= 9.901458D-01 MO Center= 8.0D-01, 3.8D-01, -1.4D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.781572 4 C s 149 -9.445625 6 C s 257 -5.268365 10 N s 334 5.064220 13 C s 118 4.797582 5 C s 228 4.246042 9 C py 203 4.198726 8 O s 232 3.641482 9 C py 258 -3.656863 10 N px 174 -3.318260 7 C py Vector 164 Occ=0.000000D+00 E= 1.004932D+00 MO Center= 7.0D-01, 8.9D-01, 3.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.659257 6 C s 174 7.155235 7 C py 334 -6.027649 13 C s 173 -5.146160 7 C px 232 -5.040494 9 C py 228 -4.786390 9 C py 229 -4.258535 9 C pz 91 4.211841 4 C s 147 4.041996 6 C py 257 3.831122 10 N s Vector 165 Occ=0.000000D+00 E= 1.013151D+00 MO Center= -2.6D-01, 2.4D-02, -5.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -7.029323 5 C s 92 6.858694 4 C px 173 -5.773330 7 C px 226 -5.510581 9 C s 145 5.254205 6 C s 228 -4.607014 9 C py 229 -4.128315 9 C pz 336 -4.025939 13 C py 123 -3.512348 5 C px 150 3.508648 6 C px Vector 166 Occ=0.000000D+00 E= 1.021903D+00 MO Center= -4.6D-01, -1.7D+00, -4.1D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.878434 6 C s 257 -6.688831 10 N s 92 4.938553 4 C px 118 -4.719917 5 C s 95 -4.655611 4 C s 173 -4.327929 7 C px 98 -4.173199 4 C pz 177 -4.125301 7 C px 119 3.794747 5 C px 336 -3.257697 13 C py Vector 167 Occ=0.000000D+00 E= 1.028457D+00 MO Center= 2.5D-01, 4.4D-01, -6.4D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 20.749578 6 C s 95 -17.667876 4 C s 257 -8.030858 10 N s 177 -7.814521 7 C px 174 -6.343357 7 C py 203 6.031698 8 O s 231 -5.283946 9 C px 340 -4.155112 13 C py 147 -3.592355 6 C py 145 -3.572233 6 C s Vector 168 Occ=0.000000D+00 E= 1.030812D+00 MO Center= -4.8D-01, 4.9D-01, 2.5D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 18.735552 6 C s 95 -17.020105 4 C s 91 -7.135431 4 C s 231 -5.928003 9 C px 178 5.480502 7 C py 172 4.820089 7 C s 232 -4.504065 9 C py 177 -4.053166 7 C px 43 3.395495 2 N py 123 -3.168498 5 C px Vector 169 Occ=0.000000D+00 E= 1.051270D+00 MO Center= -3.1D-01, -9.2D-03, -2.4D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.914087 7 C s 203 -5.840100 8 O s 95 5.778202 4 C s 174 4.594228 7 C py 149 -4.238547 6 C s 93 -3.291937 4 C py 257 -3.120541 10 N s 68 -2.918177 3 O s 41 2.780981 2 N s 227 -2.696169 9 C px Vector 170 Occ=0.000000D+00 E= 1.069491D+00 MO Center= 9.0D-04, -8.4D-02, 8.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.393250 4 C s 149 -9.419244 6 C s 41 -7.863841 2 N s 172 7.653595 7 C s 226 -6.387072 9 C s 257 3.880665 10 N s 68 3.609318 3 O s 284 -3.419987 11 O s 177 2.932554 7 C px 232 2.752044 9 C py Vector 171 Occ=0.000000D+00 E= 1.088339D+00 MO Center= 3.0D-01, 6.2D-01, 2.4D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 8.370243 9 C s 257 4.541345 10 N s 91 4.442076 4 C s 365 -4.191749 14 O s 172 -4.167021 7 C s 311 -3.958585 12 O s 334 -3.827277 13 C s 120 -2.941545 5 C py 335 -2.799066 13 C px 145 2.622087 6 C s Vector 172 Occ=0.000000D+00 E= 1.099524D+00 MO Center= 3.3D-01, -7.5D-01, -1.7D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.615524 4 C s 149 -8.983906 6 C s 41 -6.991700 2 N s 334 4.921496 13 C s 91 -4.807361 4 C s 178 -4.737737 7 C py 232 4.134208 9 C py 231 3.760831 9 C px 93 -2.721001 4 C py 120 2.630594 5 C py Vector 173 Occ=0.000000D+00 E= 1.107974D+00 MO Center= 4.6D-01, 6.0D-01, 2.8D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 10.306427 5 C s 145 -10.247804 6 C s 257 -8.129742 10 N s 91 -7.680158 4 C s 173 6.057618 7 C px 334 5.784944 13 C s 174 -5.359498 7 C py 284 4.578405 11 O s 340 4.546001 13 C py 227 4.358682 9 C px Vector 174 Occ=0.000000D+00 E= 1.127903D+00 MO Center= 6.8D-01, 2.2D-01, 3.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -9.002788 5 C s 91 8.565666 4 C s 95 -7.760832 4 C s 149 7.449310 6 C s 145 6.595804 6 C s 334 -4.972979 13 C s 146 -4.596288 6 C px 119 4.213977 5 C px 340 -3.537033 13 C py 172 -3.382562 7 C s Vector 175 Occ=0.000000D+00 E= 1.142211D+00 MO Center= 8.5D-01, -2.4D-02, 2.3D-03, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 14.259500 6 C s 172 -12.043183 7 C s 226 10.213418 9 C s 95 9.495943 4 C s 149 -9.276003 6 C s 118 -8.781197 5 C s 91 8.379000 4 C s 174 7.773489 7 C py 334 -7.420509 13 C s 146 -7.370580 6 C px Vector 176 Occ=0.000000D+00 E= 1.155169D+00 MO Center= 4.7D-01, 1.9D-01, 1.5D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -11.091438 6 C s 95 10.626682 4 C s 226 7.906572 9 C s 172 -7.459091 7 C s 91 6.169546 4 C s 173 4.574917 7 C px 227 4.445737 9 C px 178 -4.391157 7 C py 119 3.731427 5 C px 231 3.660917 9 C px Vector 177 Occ=0.000000D+00 E= 1.163931D+00 MO Center= -1.1D-01, 2.9D-01, -3.7D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 9.120175 13 C s 227 8.037920 9 C px 172 -6.564705 7 C s 95 4.798655 4 C s 336 4.802873 13 C py 149 -4.442076 6 C s 229 4.244699 9 C pz 173 3.956135 7 C px 174 -3.831777 7 C py 118 3.766125 5 C s Vector 178 Occ=0.000000D+00 E= 1.190138D+00 MO Center= 7.0D-03, 2.6D-01, -9.0D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 14.445228 7 C s 226 -14.495892 9 C s 91 -6.363027 4 C s 227 -6.309618 9 C px 173 -6.003566 7 C px 334 5.666777 13 C s 145 -5.369772 6 C s 118 4.623225 5 C s 335 4.542529 13 C px 257 -4.095204 10 N s Vector 179 Occ=0.000000D+00 E= 1.201401D+00 MO Center= -4.4D-01, 2.6D-01, 2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 5.450977 10 N s 149 5.319402 6 C s 95 -4.469489 4 C s 172 4.364156 7 C s 92 -4.284657 4 C px 334 -4.264999 13 C s 226 -3.365043 9 C s 311 -3.330503 12 O s 336 3.065292 13 C py 307 -2.752050 12 O s Vector 180 Occ=0.000000D+00 E= 1.210317D+00 MO Center= 6.1D-01, 1.1D-01, 1.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 13.626597 5 C s 145 -13.132741 6 C s 172 6.508413 7 C s 91 -6.062884 4 C s 146 5.908450 6 C px 120 5.618346 5 C py 226 -4.089707 9 C s 92 -3.767318 4 C px 174 -3.738298 7 C py 41 -2.922814 2 N s Vector 181 Occ=0.000000D+00 E= 1.222158D+00 MO Center= -2.9D-01, -1.4D-01, 1.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.572653 6 C s 95 -8.224965 4 C s 118 -8.164524 5 C s 91 7.604331 4 C s 172 4.921311 7 C s 226 -4.879128 9 C s 41 4.603802 2 N s 253 4.370454 10 N s 178 3.438123 7 C py 68 -3.401371 3 O s Vector 182 Occ=0.000000D+00 E= 1.226997D+00 MO Center= -3.3D-01, -8.5D-01, -5.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -18.683890 6 C s 95 17.246469 4 C s 37 -5.858109 2 N s 41 -5.838232 2 N s 177 5.767706 7 C px 68 4.588720 3 O s 231 4.322421 9 C px 340 4.204519 13 C py 178 -3.804799 7 C py 118 3.695993 5 C s Vector 183 Occ=0.000000D+00 E= 1.235447D+00 MO Center= 4.8D-01, 5.7D-01, 5.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -15.725465 6 C s 95 14.742354 4 C s 172 -8.580849 7 C s 178 -7.422622 7 C py 232 5.363048 9 C py 233 4.329145 9 C pz 145 4.038885 6 C s 123 3.955936 5 C px 203 3.853522 8 O s 334 3.690199 13 C s Vector 184 Occ=0.000000D+00 E= 1.242609D+00 MO Center= 8.1D-02, -5.3D-01, 6.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 173 3.581318 7 C px 227 3.055525 9 C px 226 2.674622 9 C s 179 2.497647 7 C pz 145 -2.424482 6 C s 41 -2.380539 2 N s 233 -2.214344 9 C pz 203 -2.092760 8 O s 232 -2.075265 9 C py 149 1.996040 6 C s Vector 185 Occ=0.000000D+00 E= 1.248369D+00 MO Center= -4.7D-01, -7.3D-01, -3.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.376543 6 C s 118 -7.044182 5 C s 95 -6.932994 4 C s 91 5.059581 4 C s 231 -4.695778 9 C px 365 -3.959293 14 O s 92 3.902295 4 C px 93 3.911491 4 C py 178 3.232394 7 C py 68 2.998599 3 O s Vector 186 Occ=0.000000D+00 E= 1.254092D+00 MO Center= -1.5D-01, -3.8D-01, 1.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 8.893793 5 C s 145 -6.940961 6 C s 91 -5.081631 4 C s 174 -3.506716 7 C py 257 -3.225108 10 N s 228 3.087673 9 C py 37 2.990648 2 N s 232 2.829244 9 C py 340 -2.771321 13 C py 146 2.749323 6 C px Vector 187 Occ=0.000000D+00 E= 1.257765D+00 MO Center= -4.0D-01, 1.7D-01, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 12.141615 6 C s 95 -10.812115 4 C s 145 -9.891676 6 C s 334 8.721846 13 C s 91 -7.914900 4 C s 118 7.436712 5 C s 172 4.754300 7 C s 120 4.147514 5 C py 37 4.106481 2 N s 178 4.069037 7 C py Vector 188 Occ=0.000000D+00 E= 1.260979D+00 MO Center= 4.6D-01, 1.1D-02, 1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 11.890973 6 C s 172 -6.577983 7 C s 118 -6.329696 5 C s 14 -5.042230 1 O s 120 -3.905298 5 C py 257 -3.741561 10 N s 146 -3.451555 6 C px 199 2.803139 8 O s 174 2.786647 7 C py 311 2.545069 12 O s Vector 189 Occ=0.000000D+00 E= 1.267604D+00 MO Center= 6.9D-01, 9.8D-02, 1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.199214 6 C s 149 -6.709095 6 C s 95 6.290050 4 C s 118 -5.426919 5 C s 203 -4.915906 8 O s 120 -4.585249 5 C py 91 -4.557670 4 C s 119 -4.204702 5 C px 146 -4.001585 6 C px 147 -3.630761 6 C py Vector 190 Occ=0.000000D+00 E= 1.274255D+00 MO Center= -2.4D-01, 4.3D-03, -3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 6.161729 6 C s 365 -5.131033 14 O s 92 -4.377600 4 C px 91 -4.060115 4 C s 41 3.887762 2 N s 14 -3.863497 1 O s 119 -3.738945 5 C px 231 -2.979200 9 C px 120 -2.943394 5 C py 147 -2.907611 6 C py Vector 191 Occ=0.000000D+00 E= 1.287015D+00 MO Center= -5.6D-01, 5.1D-01, -1.0D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.523960 6 C s 95 -6.706421 4 C s 284 -6.433828 11 O s 257 4.811543 10 N s 118 3.580070 5 C s 178 3.469029 7 C py 172 3.102663 7 C s 145 -2.973160 6 C s 231 -2.881811 9 C px 260 -2.785300 10 N pz Vector 192 Occ=0.000000D+00 E= 1.299324D+00 MO Center= -3.6D-01, -2.8D-03, 1.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -20.346531 6 C s 95 19.474218 4 C s 226 -8.055089 9 C s 178 -6.319250 7 C py 284 -5.620801 11 O s 173 -5.486354 7 C px 340 5.442244 13 C py 230 5.069289 9 C s 231 5.042303 9 C px 311 5.031560 12 O s Vector 193 Occ=0.000000D+00 E= 1.310490D+00 MO Center= -1.2D-01, -2.1D-01, 3.0D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 17.834691 4 C s 149 -17.724785 6 C s 68 -5.704414 3 O s 178 -4.720013 7 C py 91 -4.652794 4 C s 231 4.656965 9 C px 42 -4.629262 2 N px 118 4.132424 5 C s 232 4.087954 9 C py 96 3.690718 4 C px Vector 194 Occ=0.000000D+00 E= 1.320328D+00 MO Center= -2.2D-01, -4.9D-02, -1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.862681 6 C s 95 -10.769344 4 C s 334 6.042150 13 C s 178 5.209176 7 C py 284 -5.020022 11 O s 311 4.725650 12 O s 93 -4.414611 4 C py 226 3.529967 9 C s 365 -3.162615 14 O s 41 3.078080 2 N s Vector 195 Occ=0.000000D+00 E= 1.322796D+00 MO Center= -5.6D-01, 7.3D-02, -1.5D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 6.025234 11 O s 172 5.452252 7 C s 311 -4.462266 12 O s 145 -4.119754 6 C s 258 3.797943 10 N px 260 3.244130 10 N pz 257 -3.063341 10 N s 253 2.884097 10 N s 254 2.824938 10 N px 256 2.807583 10 N pz Vector 196 Occ=0.000000D+00 E= 1.328643D+00 MO Center= -6.4D-02, 2.6D-01, 6.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.966065 10 N s 311 -5.905912 12 O s 173 -4.766933 7 C px 227 -4.306123 9 C px 147 3.968841 6 C py 37 3.765438 2 N s 92 3.750466 4 C px 145 3.538559 6 C s 91 -3.222717 4 C s 260 3.053099 10 N pz Vector 197 Occ=0.000000D+00 E= 1.336157D+00 MO Center= -1.3D-01, -7.0D-01, -4.0D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.761117 1 O s 226 -6.740171 9 C s 68 -6.484288 3 O s 42 -5.800352 2 N px 118 -5.433501 5 C s 145 5.240769 6 C s 38 -4.992144 2 N px 43 4.889634 2 N py 91 4.574716 4 C s 92 4.457699 4 C px Vector 198 Occ=0.000000D+00 E= 1.344231D+00 MO Center= 1.6D-01, 1.1D-01, -1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 10.488705 5 C s 334 -8.834197 13 C s 147 5.123164 6 C py 228 -4.700390 9 C py 92 -4.075760 4 C px 93 3.545236 4 C py 149 3.166779 6 C s 174 3.136311 7 C py 120 3.118312 5 C py 253 3.069113 10 N s Vector 199 Occ=0.000000D+00 E= 1.358630D+00 MO Center= 8.3D-02, 2.4D-01, 9.2D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 13.370866 7 C s 226 -8.975320 9 C s 145 -7.240524 6 C s 227 -7.180339 9 C px 173 -5.211971 7 C px 365 -5.087488 14 O s 149 4.583102 6 C s 95 -4.417326 4 C s 146 4.204157 6 C px 91 -3.619485 4 C s Vector 200 Occ=0.000000D+00 E= 1.361751D+00 MO Center= -4.2D-01, -1.1D-01, -1.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.125716 6 C s 95 -9.881057 4 C s 172 -6.406244 7 C s 118 4.996388 5 C s 334 4.814174 13 C s 14 -4.606312 1 O s 91 -4.465599 4 C s 232 -4.440939 9 C py 178 4.314714 7 C py 227 4.232540 9 C px Vector 201 Occ=0.000000D+00 E= 1.373587D+00 MO Center= 4.9D-01, 2.7D-01, 3.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 11.314898 5 C s 172 9.072357 7 C s 145 -8.320068 6 C s 226 -6.606475 9 C s 92 -5.288111 4 C px 14 -4.906079 1 O s 146 4.193016 6 C px 120 3.990234 5 C py 311 -3.850571 12 O s 227 -3.708831 9 C px Vector 202 Occ=0.000000D+00 E= 1.398206D+00 MO Center= 2.6D-01, -7.0D-01, -4.6D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 13.128300 6 C s 118 -9.731064 5 C s 37 7.507230 2 N s 120 -6.411243 5 C py 41 6.027419 2 N s 172 -5.851965 7 C s 146 -4.972921 6 C px 93 4.629459 4 C py 68 -4.580603 3 O s 92 3.369619 4 C px Vector 203 Occ=0.000000D+00 E= 1.405334D+00 MO Center= -5.0D-01, 1.1D-01, -3.8D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 6.682346 2 N s 172 -5.736434 7 C s 118 5.679207 5 C s 227 4.997664 9 C px 311 4.973263 12 O s 336 4.806765 13 C py 149 -4.378407 6 C s 92 -4.045848 4 C px 91 4.021961 4 C s 284 -3.704174 11 O s Vector 204 Occ=0.000000D+00 E= 1.415006D+00 MO Center= 3.6D-01, -2.0D-01, 1.1D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 9.918228 13 C s 227 6.106648 9 C px 93 -5.650942 4 C py 284 -5.135094 11 O s 91 -4.946721 4 C s 311 4.967649 12 O s 14 4.821179 1 O s 42 -4.688466 2 N px 68 -4.491695 3 O s 260 -4.006026 10 N pz Vector 205 Occ=0.000000D+00 E= 1.422287D+00 MO Center= 6.3D-01, 5.1D-01, 3.8D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 9.707600 7 C s 227 -6.968960 9 C px 173 -5.059711 7 C px 226 -3.983395 9 C s 334 -3.799742 13 C s 14 -3.502613 1 O s 257 -3.392567 10 N s 118 3.109719 5 C s 145 -2.778736 6 C s 146 2.697128 6 C px Vector 206 Occ=0.000000D+00 E= 1.431170D+00 MO Center= -1.9D-01, 3.7D-01, -6.4D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 119 6.494298 5 C px 92 5.881992 4 C px 172 -5.730553 7 C s 147 5.648266 6 C py 284 5.207104 11 O s 340 5.129464 13 C py 257 -5.082370 10 N s 68 -4.868725 3 O s 14 4.782388 1 O s 334 4.618098 13 C s Vector 207 Occ=0.000000D+00 E= 1.448875D+00 MO Center= 5.0D-01, -1.1D-01, 4.1D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 7.411910 9 C s 173 6.697701 7 C px 68 5.511552 3 O s 227 4.901029 9 C px 147 -4.515761 6 C py 334 -4.525769 13 C s 14 -4.317264 1 O s 42 4.120917 2 N px 38 3.854460 2 N px 95 -3.758916 4 C s Vector 208 Occ=0.000000D+00 E= 1.458572D+00 MO Center= 8.1D-02, -7.5D-01, -1.6D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 147 7.584196 6 C py 172 -7.086931 7 C s 149 -6.858049 6 C s 334 -6.554762 13 C s 95 6.416525 4 C s 174 5.870316 7 C py 228 -4.928887 9 C py 91 4.400572 4 C s 119 4.336054 5 C px 145 3.837664 6 C s Vector 209 Occ=0.000000D+00 E= 1.471091D+00 MO Center= -1.4D-01, -4.9D-01, -1.3D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 8.812814 5 C s 334 8.141207 13 C s 68 7.283364 3 O s 92 -6.653798 4 C px 149 6.426092 6 C s 42 6.072920 2 N px 226 -6.065680 9 C s 95 -5.788297 4 C s 14 -5.359403 1 O s 336 5.152873 13 C py Vector 210 Occ=0.000000D+00 E= 1.487290D+00 MO Center= 2.7D-01, -5.3D-01, -7.1D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 11.400712 7 C s 119 -10.814350 5 C px 91 -10.037961 4 C s 92 -9.541650 4 C px 118 8.743382 5 C s 147 -7.550678 6 C py 334 -5.775778 13 C s 93 4.976404 4 C py 174 -4.067882 7 C py 68 -3.072270 3 O s Vector 211 Occ=0.000000D+00 E= 1.495045D+00 MO Center= 1.6D-01, -2.5D-01, -4.5D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 17.021043 13 C s 91 -11.749958 4 C s 95 7.667707 4 C s 145 -7.504202 6 C s 173 7.451163 7 C px 149 -6.955792 6 C s 93 -6.288049 4 C py 174 -5.465898 7 C py 227 5.467021 9 C px 228 5.461600 9 C py Vector 212 Occ=0.000000D+00 E= 1.511967D+00 MO Center= 3.3D-01, -2.9D-01, -1.9D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.732359 4 C s 334 -5.567888 13 C s 95 -5.449016 4 C s 149 5.464724 6 C s 41 3.628071 2 N s 93 3.133074 4 C py 335 -3.031199 13 C px 92 2.855641 4 C px 118 -2.755590 5 C s 341 -2.513491 13 C pz Vector 213 Occ=0.000000D+00 E= 1.516919D+00 MO Center= 2.4D-02, -3.1D-01, -1.9D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 12.257184 9 C s 334 -11.612667 13 C s 149 -8.074479 6 C s 95 7.526306 4 C s 145 6.837735 6 C s 41 6.072120 2 N s 284 5.356317 11 O s 93 5.052099 4 C py 119 -4.504371 5 C px 335 -4.437121 13 C px Vector 214 Occ=0.000000D+00 E= 1.530410D+00 MO Center= 4.1D-01, -3.6D-01, -7.3D-03, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 6.138657 4 C py 119 -5.430883 5 C px 92 -5.239666 4 C px 149 5.084860 6 C s 334 -4.361932 13 C s 147 -4.312415 6 C py 95 -4.042224 4 C s 68 3.974716 3 O s 336 3.915315 13 C py 42 3.503191 2 N px Vector 215 Occ=0.000000D+00 E= 1.534766D+00 MO Center= -3.3D-01, 8.7D-01, -2.6D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.213596 13 C s 91 -5.921357 4 C s 284 5.370995 11 O s 257 -5.204400 10 N s 93 -4.590644 4 C py 226 -4.078221 9 C s 336 -4.066287 13 C py 118 3.981380 5 C s 258 3.861071 10 N px 172 3.435336 7 C s Vector 216 Occ=0.000000D+00 E= 1.548343D+00 MO Center= 2.1D-01, -2.3D-01, 1.4D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -10.952187 6 C s 95 10.003503 4 C s 147 7.267940 6 C py 173 -6.691297 7 C px 145 6.590911 6 C s 119 5.698262 5 C px 226 -5.280419 9 C s 174 5.212498 7 C py 227 -5.202064 9 C px 365 4.567292 14 O s Vector 217 Occ=0.000000D+00 E= 1.550888D+00 MO Center= 7.1D-01, -6.3D-01, 2.8D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 11.842377 4 C s 172 -10.843112 7 C s 118 -9.263181 5 C s 226 9.289655 9 C s 145 8.610284 6 C s 120 -6.300283 5 C py 334 -5.593169 13 C s 124 -5.155639 5 C py 227 5.079077 9 C px 146 -4.803776 6 C px Vector 218 Occ=0.000000D+00 E= 1.569989D+00 MO Center= 3.5D-02, -6.9D-02, -3.8D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 18.970558 9 C s 172 -10.183807 7 C s 173 9.641928 7 C px 118 -8.068270 5 C s 227 6.220785 9 C px 147 -4.930210 6 C py 120 -3.867941 5 C py 145 3.578159 6 C s 336 -3.418767 13 C py 334 -3.096725 13 C s Vector 219 Occ=0.000000D+00 E= 1.590369D+00 MO Center= 2.7D-01, 3.7D-02, -5.5D-03, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 12.240120 13 C s 227 8.043294 9 C px 118 -6.127819 5 C s 173 5.929129 7 C px 172 -5.753983 7 C s 68 4.614333 3 O s 14 -3.866867 1 O s 229 3.878480 9 C pz 93 -3.797265 4 C py 335 3.519940 13 C px Vector 220 Occ=0.000000D+00 E= 1.601313D+00 MO Center= 1.7D+00, 8.1D-01, 7.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.603796 4 C s 149 -5.565625 6 C s 118 5.005614 5 C s 150 4.852568 6 C px 203 4.489365 8 O s 401 -4.399265 17 H s 334 3.625158 13 C s 145 -3.046853 6 C s 178 -2.904133 7 C py 392 -2.737310 16 H s Vector 221 Occ=0.000000D+00 E= 1.616844D+00 MO Center= -3.9D-01, 4.6D-01, -3.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 14.236520 4 C s 145 9.113803 6 C s 118 -8.797404 5 C s 334 -7.900821 13 C s 172 -7.511204 7 C s 119 4.728685 5 C px 336 3.949584 13 C py 174 3.649467 7 C py 147 3.332453 6 C py 92 3.008161 4 C px Vector 222 Occ=0.000000D+00 E= 1.641091D+00 MO Center= 3.2D-02, -3.9D-02, 1.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -8.639873 9 C s 149 8.591624 6 C s 172 8.202517 7 C s 95 -6.701656 4 C s 334 5.449323 13 C s 411 -4.149916 18 H s 173 -3.942298 7 C px 118 3.896051 5 C s 227 -3.275752 9 C px 232 -3.248167 9 C py Vector 223 Occ=0.000000D+00 E= 1.650456D+00 MO Center= 8.3D-01, -2.1D-01, 2.0D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 4.594392 6 C px 334 4.123415 13 C s 177 -4.092923 7 C px 284 -3.873545 11 O s 145 -3.621032 6 C s 149 3.605768 6 C s 258 -3.491683 10 N px 95 -3.282666 4 C s 199 -3.169009 8 O s 68 -3.047274 3 O s Vector 224 Occ=0.000000D+00 E= 1.681436D+00 MO Center= -1.9D-01, -1.0D+00, -5.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.944192 6 C s 365 -3.722981 14 O s 257 -3.587953 10 N s 95 -3.447378 4 C s 284 3.017873 11 O s 227 -2.866431 9 C px 336 -2.810035 13 C py 226 2.662831 9 C s 41 2.409394 2 N s 334 -2.207552 13 C s Vector 225 Occ=0.000000D+00 E= 1.688563D+00 MO Center= -5.6D-02, 4.1D-01, 1.7D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.259935 4 C s 226 5.563348 9 C s 173 4.547734 7 C px 227 4.568156 9 C px 172 -4.443812 7 C s 336 3.257548 13 C py 361 -3.001464 14 O s 284 -2.703493 11 O s 118 -2.355645 5 C s 257 2.278726 10 N s Vector 226 Occ=0.000000D+00 E= 1.728437D+00 MO Center= -3.1D-02, 2.8D-01, 3.6D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.468850 6 C s 257 -6.746763 10 N s 95 -5.577978 4 C s 231 -4.311333 9 C px 91 -4.149609 4 C s 336 -3.694405 13 C py 253 -3.664191 10 N s 284 3.569209 11 O s 334 3.412019 13 C s 227 -3.361659 9 C px Vector 227 Occ=0.000000D+00 E= 1.733024D+00 MO Center= -1.3D-01, -5.5D-01, -9.8D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.122576 10 N s 284 -4.000561 11 O s 232 -3.860956 9 C py 118 -3.489485 5 C s 228 -3.258479 9 C py 335 -3.191982 13 C px 253 3.149564 10 N s 149 3.111963 6 C s 95 -2.687773 4 C s 97 -2.609459 4 C py Vector 228 Occ=0.000000D+00 E= 1.746899D+00 MO Center= 4.0D-01, -4.2D-01, 4.3D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.553788 6 C s 95 -7.673559 4 C s 172 -5.682058 7 C s 91 4.287195 4 C s 124 -3.641257 5 C py 226 3.298469 9 C s 411 -3.257548 18 H s 335 -3.175780 13 C px 150 -3.093540 6 C px 68 -3.051002 3 O s Vector 229 Occ=0.000000D+00 E= 1.761152D+00 MO Center= 1.6D-01, 4.5D-02, 2.1D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.175551 4 C s 172 -4.187134 7 C s 257 4.054172 10 N s 41 -3.096906 2 N s 311 -2.993075 12 O s 253 2.881789 10 N s 228 -2.854691 9 C py 145 2.572283 6 C s 68 2.398649 3 O s 118 -2.336372 5 C s Vector 230 Occ=0.000000D+00 E= 1.781140D+00 MO Center= -2.4D-01, 6.1D-01, 2.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.637743 7 C s 37 3.944144 2 N s 226 -3.614158 9 C s 91 -3.098379 4 C s 149 2.762162 6 C s 41 2.639879 2 N s 92 2.302135 4 C px 336 -2.304684 13 C py 14 -2.288981 1 O s 95 -2.114960 4 C s Vector 231 Occ=0.000000D+00 E= 1.794705D+00 MO Center= -5.0D-01, 3.9D-01, -9.8D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 9.058595 10 N s 334 -6.284874 13 C s 91 5.599446 4 C s 93 4.818270 4 C py 335 -4.741848 13 C px 228 -4.088538 9 C py 311 -3.861446 12 O s 232 -3.488557 9 C py 37 3.018442 2 N s 120 -2.993647 5 C py Vector 232 Occ=0.000000D+00 E= 1.800479D+00 MO Center= -2.4D-01, -5.2D-01, -3.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 8.641103 4 C s 257 6.808808 10 N s 37 -6.046626 2 N s 95 -4.355180 4 C s 149 4.074658 6 C s 284 -3.837442 11 O s 150 -3.793776 6 C px 146 -3.445350 6 C px 199 -3.126711 8 O s 231 -2.997078 9 C px Vector 233 Occ=0.000000D+00 E= 1.812576D+00 MO Center= -2.5D-01, -1.9D-01, 8.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 11.399687 9 C s 41 10.637650 2 N s 95 -7.086084 4 C s 257 6.917974 10 N s 172 -6.144911 7 C s 149 6.084227 6 C s 311 -5.535013 12 O s 253 -5.254529 10 N s 91 -4.989525 4 C s 14 -3.850626 1 O s Vector 234 Occ=0.000000D+00 E= 1.821206D+00 MO Center= -8.7D-01, -1.0D+00, -2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 15.284762 2 N s 14 -7.872088 1 O s 226 -7.507447 9 C s 257 -6.201279 10 N s 97 5.448604 4 C py 253 5.457193 10 N s 68 -5.112044 3 O s 95 -5.076139 4 C s 149 4.572620 6 C s 311 4.047870 12 O s Vector 235 Occ=0.000000D+00 E= 1.846191D+00 MO Center= 3.7D-01, 6.5D-01, 2.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 13.350813 13 C s 91 -10.832414 4 C s 226 -10.090646 9 C s 118 6.669727 5 C s 284 -6.578304 11 O s 93 -6.068160 4 C py 172 5.633704 7 C s 150 5.223228 6 C px 146 5.143916 6 C px 335 5.155939 13 C px Vector 236 Occ=0.000000D+00 E= 1.853516D+00 MO Center= 7.5D-01, -3.6D-01, 9.9D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 20.341268 5 C s 91 -16.572357 4 C s 145 -16.522940 6 C s 172 10.840523 7 C s 37 4.659552 2 N s 146 4.031247 6 C px 120 3.538991 5 C py 226 -3.462593 9 C s 380 -2.547188 15 H s 39 2.510312 2 N py Vector 237 Occ=0.000000D+00 E= 1.862125D+00 MO Center= -2.1D-01, 5.1D-01, 2.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 9.727891 9 C px 257 9.234731 10 N s 173 6.699037 7 C px 149 -6.383000 6 C s 14 5.965302 1 O s 253 5.686020 10 N s 95 5.445858 4 C s 172 -4.727130 7 C s 91 -4.679250 4 C s 118 4.429916 5 C s Vector 238 Occ=0.000000D+00 E= 1.866015D+00 MO Center= -1.5D-02, -5.5D-01, -1.2D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.734847 4 C s 149 -5.208695 6 C s 172 -3.686443 7 C s 91 -3.544322 4 C s 226 3.466320 9 C s 228 3.432226 9 C py 390 -3.060581 16 H s 118 3.018171 5 C s 311 -2.788441 12 O s 229 2.723779 9 C pz Vector 239 Occ=0.000000D+00 E= 1.891743D+00 MO Center= -1.3D-01, 6.0D-01, 4.8D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 5.008262 11 O s 311 -4.409001 12 O s 41 -3.429311 2 N s 341 2.792431 13 C pz 260 2.608912 10 N pz 365 2.506859 14 O s 258 2.253775 10 N px 390 1.951765 16 H s 92 1.883265 4 C px 98 -1.804375 4 C pz Vector 240 Occ=0.000000D+00 E= 1.928570D+00 MO Center= -6.6D-01, -1.9D+00, -5.7D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 10.734348 3 O s 14 -9.256053 1 O s 42 7.927913 2 N px 118 6.461056 5 C s 43 -4.958224 2 N py 145 -4.720835 6 C s 284 4.075362 11 O s 64 -3.611255 3 O s 91 -3.571298 4 C s 311 -3.373258 12 O s Vector 241 Occ=0.000000D+00 E= 1.943384D+00 MO Center= 5.0D-01, 5.4D-01, 4.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 22.374912 6 C s 118 -17.681933 5 C s 334 -9.850556 13 C s 172 -9.612098 7 C s 91 8.538750 4 C s 120 -7.505007 5 C py 149 -7.181958 6 C s 174 6.945766 7 C py 95 6.446857 4 C s 146 -6.336172 6 C px Vector 242 Occ=0.000000D+00 E= 1.948542D+00 MO Center= -7.4D-02, 5.2D-01, 3.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 12.908637 6 C s 118 -10.717702 5 C s 311 9.979206 12 O s 172 -8.116748 7 C s 334 -6.721619 13 C s 41 6.664185 2 N s 95 -6.676121 4 C s 149 6.545153 6 C s 284 -6.417611 11 O s 14 -6.139078 1 O s Vector 243 Occ=0.000000D+00 E= 1.969691D+00 MO Center= 3.1D-02, 4.1D-01, 1.9D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.381022 7 C s 118 7.238094 5 C s 226 -6.740544 9 C s 145 -4.517264 6 C s 14 -3.969602 1 O s 227 -2.989278 9 C px 91 -2.805166 4 C s 68 2.629080 3 O s 284 -2.619718 11 O s 93 -2.579196 4 C py Vector 244 Occ=0.000000D+00 E= 1.984231D+00 MO Center= -2.8D-02, 9.2D-01, 4.5D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.990782 6 C s 118 -4.797162 5 C s 93 3.958716 4 C py 37 3.872124 2 N s 254 -3.715654 10 N px 255 3.264255 10 N py 253 -3.030038 10 N s 228 2.966471 9 C py 38 2.472892 2 N px 280 -2.305193 11 O s Vector 245 Occ=0.000000D+00 E= 1.993931D+00 MO Center= 3.0D-01, -3.3D-01, -3.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 9.977760 13 C s 118 -8.064901 5 C s 226 -7.236417 9 C s 93 -4.708307 4 C py 37 -4.006573 2 N s 380 3.635893 15 H s 172 3.390204 7 C s 92 3.196700 4 C px 38 -3.074852 2 N px 14 -2.795848 1 O s Vector 246 Occ=0.000000D+00 E= 2.011129D+00 MO Center= -5.7D-01, -1.2D+00, -5.5D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.762297 13 C s 38 -3.961451 2 N px 228 3.719367 9 C py 336 3.521815 13 C py 64 -2.929292 3 O s 229 2.731218 9 C pz 10 2.704146 1 O s 174 -2.190889 7 C py 91 2.031461 4 C s 147 -1.974194 6 C py Vector 247 Occ=0.000000D+00 E= 2.037769D+00 MO Center= 3.3D-02, -4.1D-02, -1.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.850819 13 C s 118 7.309833 5 C s 228 5.137760 9 C py 91 -4.362138 4 C s 226 -4.335421 9 C s 145 -4.238302 6 C s 229 3.917232 9 C pz 336 3.607151 13 C py 41 3.346535 2 N s 227 3.325755 9 C px Vector 248 Occ=0.000000D+00 E= 2.043281D+00 MO Center= -3.9D-01, 1.5D+00, 5.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.585019 7 C s 227 -6.987602 9 C px 256 5.136633 10 N pz 37 4.820753 2 N s 307 -4.112474 12 O s 93 3.648183 4 C py 92 3.497318 4 C px 280 3.467377 11 O s 173 -3.368122 7 C px 254 3.033287 10 N px Vector 249 Occ=0.000000D+00 E= 2.067311D+00 MO Center= -1.0D-01, -9.4D-02, -4.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.577608 6 C s 172 -9.180705 7 C s 226 8.488275 9 C s 174 4.875413 7 C py 228 -4.310213 9 C py 91 -3.683130 4 C s 92 -2.976770 4 C px 334 -2.842280 13 C s 41 -2.815294 2 N s 336 -2.735083 13 C py Vector 250 Occ=0.000000D+00 E= 2.100851D+00 MO Center= -3.6D-01, -6.7D-01, -3.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 10.698707 7 C s 92 -9.278797 4 C px 336 9.146244 13 C py 145 -8.821682 6 C s 93 8.059450 4 C py 226 -8.003025 9 C s 118 7.811808 5 C s 174 -5.757336 7 C py 38 5.673091 2 N px 119 -4.588002 5 C px Vector 251 Occ=0.000000D+00 E= 2.124390D+00 MO Center= -1.8D-01, 5.4D-01, 2.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 5.291824 9 C s 253 -5.092313 10 N s 336 -4.675076 13 C py 172 4.329070 7 C s 257 3.933983 10 N s 145 -3.660168 6 C s 91 -3.356034 4 C s 93 -2.773991 4 C py 227 -2.746817 9 C px 284 -2.350527 11 O s Vector 252 Occ=0.000000D+00 E= 2.130111D+00 MO Center= -1.3D-01, 3.5D-01, -3.6D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 5.086017 2 N s 91 -4.858147 4 C s 334 4.144734 13 C s 95 3.697525 4 C s 149 -3.132794 6 C s 257 -2.859122 10 N s 253 2.741167 10 N s 145 2.702051 6 C s 226 -2.104907 9 C s 280 -1.864606 11 O s Vector 253 Occ=0.000000D+00 E= 2.160171D+00 MO Center= 4.1D-01, 2.5D-01, 2.4D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.624424 7 C s 227 -7.546494 9 C px 37 -5.233758 2 N s 336 -4.781389 13 C py 173 -4.388248 7 C px 229 -3.004272 9 C pz 334 -2.835205 13 C s 145 -2.734243 6 C s 93 -2.443361 4 C py 118 2.410577 5 C s Vector 254 Occ=0.000000D+00 E= 2.168845D+00 MO Center= 1.4D-01, 6.3D-01, 3.1D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 6.661692 9 C s 253 -6.625629 10 N s 149 -4.663925 6 C s 172 -4.127625 7 C s 95 4.028022 4 C s 118 -2.894964 5 C s 37 2.654459 2 N s 173 2.583508 7 C px 145 2.540691 6 C s 336 2.421547 13 C py Vector 255 Occ=0.000000D+00 E= 2.177210D+00 MO Center= -1.9D-01, 1.9D-01, -9.2D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 4.680092 10 N s 172 -3.543096 7 C s 145 3.251871 6 C s 390 2.474413 16 H s 199 -2.346298 8 O s 146 -2.224609 6 C px 149 2.217120 6 C s 162 -2.218627 6 C d 2 227 2.046060 9 C px 120 -1.982728 5 C py Vector 256 Occ=0.000000D+00 E= 2.200041D+00 MO Center= 2.6D-01, -1.3D+00, -1.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 7.963442 5 C s 92 -7.062209 4 C px 37 -6.461717 2 N s 226 -4.303609 9 C s 39 -3.800009 2 N py 119 -3.548357 5 C px 336 3.286855 13 C py 145 -3.264701 6 C s 131 2.692684 5 C d -2 41 2.528485 2 N s Vector 257 Occ=0.000000D+00 E= 2.244952D+00 MO Center= -4.3D-01, -5.9D-01, -4.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.615162 4 C s 336 5.330313 13 C py 37 -4.989289 2 N s 149 3.384504 6 C s 172 -3.387386 7 C s 380 -3.183708 15 H s 95 -2.860793 4 C s 390 2.748973 16 H s 131 -2.305123 5 C d -2 162 -2.226109 6 C d 2 Vector 258 Occ=0.000000D+00 E= 2.272109D+00 MO Center= -4.9D-01, -1.4D+00, -5.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.842022 6 C s 118 -3.607612 5 C s 91 3.491618 4 C s 149 -2.914425 6 C s 95 2.492461 4 C s 172 -2.283265 7 C s 253 1.988751 10 N s 174 1.880991 7 C py 199 1.861104 8 O s 400 -1.625937 17 H s Vector 259 Occ=0.000000D+00 E= 2.297516D+00 MO Center= -8.1D-02, 2.5D-01, -6.1D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.731254 7 C s 334 6.111022 13 C s 145 -5.768777 6 C s 149 4.857408 6 C s 226 -4.773934 9 C s 228 4.263863 9 C py 95 -4.203723 4 C s 91 -4.083225 4 C s 227 -3.760281 9 C px 174 -3.378472 7 C py Vector 260 Occ=0.000000D+00 E= 2.324729D+00 MO Center= -4.3D-01, 1.0D+00, -7.8D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 2.641122 9 C py 174 -2.361938 7 C py 253 -2.309769 10 N s 334 2.111365 13 C s 149 1.809511 6 C s 173 1.760722 7 C px 145 -1.721652 6 C s 227 1.668848 9 C px 147 -1.650984 6 C py 95 -1.631547 4 C s Vector 261 Occ=0.000000D+00 E= 2.362893D+00 MO Center= -3.7D-01, 1.8D-01, -4.9D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.520436 6 C s 95 -3.848059 4 C s 172 3.842383 7 C s 226 -3.302257 9 C s 145 -3.058817 6 C s 118 2.421546 5 C s 227 -2.403194 9 C px 173 -2.388716 7 C px 37 -2.325902 2 N s 91 1.960995 4 C s Vector 262 Occ=0.000000D+00 E= 2.413814D+00 MO Center= -4.4D-01, 7.2D-01, -2.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.571242 13 C s 91 -5.997132 4 C s 118 4.510462 5 C s 361 -4.474435 14 O s 226 -4.098664 9 C s 199 4.074403 8 O s 172 2.854792 7 C s 93 -2.836095 4 C py 257 2.618552 10 N s 173 -2.483015 7 C px Vector 263 Occ=0.000000D+00 E= 2.444320D+00 MO Center= -2.6D-01, -9.6D-01, -3.0D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 5.105865 8 O s 334 4.733523 13 C s 226 -3.909076 9 C s 400 -3.693122 17 H s 227 2.876089 9 C px 118 2.569823 5 C s 91 -2.411221 4 C s 337 2.179411 13 C pz 228 2.128059 9 C py 390 -2.125728 16 H s Vector 264 Occ=0.000000D+00 E= 2.483148D+00 MO Center= 2.3D-01, 9.4D-01, 3.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.780036 13 C s 400 -4.940724 17 H s 199 4.883547 8 O s 226 -3.477142 9 C s 200 2.514467 8 O px 361 -2.469452 14 O s 118 2.356056 5 C s 227 2.315562 9 C px 91 -2.193549 4 C s 228 2.185582 9 C py Vector 265 Occ=0.000000D+00 E= 2.519878D+00 MO Center= -3.8D-02, 2.2D-01, -6.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 361 6.820097 14 O s 199 6.749519 8 O s 172 -5.491369 7 C s 337 4.237859 13 C pz 420 -4.121636 19 H s 149 -4.073495 6 C s 226 -3.685976 9 C s 227 3.307235 9 C px 174 -3.065212 7 C py 95 2.975444 4 C s Vector 266 Occ=0.000000D+00 E= 2.539942D+00 MO Center= 1.4D+00, 1.4D+00, 7.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 5.563738 8 O s 203 4.747613 8 O s 149 -4.056187 6 C s 95 3.935299 4 C s 172 -3.726363 7 C s 174 -3.613480 7 C py 178 -3.198967 7 C py 200 -3.169464 8 O px 173 -2.915918 7 C px 361 -2.919993 14 O s Vector 267 Occ=0.000000D+00 E= 2.563770D+00 MO Center= -4.9D-01, 4.0D-01, -1.1D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.639333 6 C s 95 -7.657717 4 C s 336 6.376617 13 C py 420 -6.337909 19 H s 226 -5.764771 9 C s 172 5.572755 7 C s 92 -4.151614 4 C px 93 3.836076 4 C py 231 -3.543897 9 C px 365 -3.468279 14 O s Vector 268 Occ=0.000000D+00 E= 2.590475D+00 MO Center= 5.7D-01, 7.5D-01, 1.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 9.375497 7 C s 91 -7.261378 4 C s 226 -6.663038 9 C s 334 5.910724 13 C s 199 -4.733691 8 O s 400 3.795955 17 H s 390 -2.978291 16 H s 365 2.606429 14 O s 162 2.545608 6 C d 2 380 2.541171 15 H s Vector 269 Occ=0.000000D+00 E= 2.628767D+00 MO Center= 1.6D+00, 1.1D+00, 7.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.285699 7 C s 95 -3.447931 4 C s 149 3.362445 6 C s 390 -3.376087 16 H s 189 3.192864 7 C d 2 226 -2.984073 9 C s 162 2.965366 6 C d 2 91 -2.592830 4 C s 380 2.530077 15 H s 147 -2.282487 6 C py Vector 270 Occ=0.000000D+00 E= 2.686896D+00 MO Center= -7.9D-01, -1.8D-02, -3.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 5.510630 13 C s 253 5.452750 10 N s 118 5.121644 5 C s 37 4.706459 2 N s 91 -4.515163 4 C s 280 -4.260754 11 O s 10 -3.978190 1 O s 226 -3.262923 9 C s 145 -2.595648 6 C s 307 -2.535820 12 O s Vector 271 Occ=0.000000D+00 E= 2.701238D+00 MO Center= -2.6D-01, 3.7D-02, 2.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 5.137626 10 N s 307 -4.014787 12 O s 10 3.595942 1 O s 91 3.364315 4 C s 257 -3.105405 10 N s 118 -2.886745 5 C s 37 -2.602849 2 N s 173 -2.165114 7 C px 227 -2.123480 9 C px 310 2.102702 12 O pz Vector 272 Occ=0.000000D+00 E= 2.710984D+00 MO Center= -1.0D+00, -1.5D+00, -4.6D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 7.653492 2 N s 64 -5.132198 3 O s 149 4.629309 6 C s 95 -4.102596 4 C s 336 -3.623287 13 C py 65 -3.367904 3 O px 253 -3.197576 10 N s 10 -2.721744 1 O s 118 -2.696967 5 C s 280 2.696905 11 O s Vector 273 Occ=0.000000D+00 E= 2.740275D+00 MO Center= -8.4D-01, 2.2D+00, 8.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 -6.459307 12 O s 280 6.285028 11 O s 256 5.973641 10 N pz 254 5.515194 10 N px 227 -4.694561 9 C px 172 4.564715 7 C s 284 3.695838 11 O s 311 -3.657932 12 O s 281 3.398912 11 O px 149 3.322337 6 C s Vector 274 Occ=0.000000D+00 E= 2.761354D+00 MO Center= -7.8D-01, -1.7D+00, -4.6D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -7.978060 6 C s 95 7.772258 4 C s 38 -6.799833 2 N px 64 -6.457764 3 O s 10 5.141526 1 O s 39 4.249784 2 N py 92 4.096859 4 C px 65 -3.934358 3 O px 334 3.756485 13 C s 14 3.442839 1 O s Vector 275 Occ=0.000000D+00 E= 2.799165D+00 MO Center= 7.0D-02, 2.2D-01, 9.8D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -10.432552 6 C s 95 9.759094 4 C s 177 3.141505 7 C px 178 -3.049387 7 C py 92 -2.490948 4 C px 226 2.408338 9 C s 38 2.241467 2 N px 239 -2.173330 9 C d -2 123 2.142044 5 C px 145 2.083105 6 C s Vector 276 Occ=0.000000D+00 E= 2.844470D+00 MO Center= -3.0D-01, -1.1D+00, -1.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 6.610866 2 N s 226 -5.005342 9 C s 334 4.478380 13 C s 257 4.371061 10 N s 91 -3.247492 4 C s 68 -2.577046 3 O s 284 -2.406935 11 O s 10 2.166586 1 O s 39 1.959996 2 N py 97 1.503216 4 C py Vector 277 Occ=0.000000D+00 E= 2.859265D+00 MO Center= -5.6D-01, 8.2D-01, 3.6D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.614253 10 N s 41 -4.885052 2 N s 284 -3.644988 11 O s 95 -3.565001 4 C s 336 3.189411 13 C py 91 2.888302 4 C s 149 2.872850 6 C s 68 2.499133 3 O s 226 -2.265303 9 C s 340 -2.077781 13 C py Vector 278 Occ=0.000000D+00 E= 2.913375D+00 MO Center= 8.8D-01, -6.8D-01, 3.9D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.525532 13 C s 41 -4.087092 2 N s 149 3.021265 6 C s 68 2.616736 3 O s 95 -2.348338 4 C s 93 -2.223992 4 C py 361 -1.937707 14 O s 335 1.700231 13 C px 226 -1.591133 9 C s 37 -1.501859 2 N s Vector 279 Occ=0.000000D+00 E= 2.928557D+00 MO Center= 1.7D+00, -2.8D-01, 4.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.726734 2 N s 14 -3.365324 1 O s 380 3.087337 15 H s 172 2.412462 7 C s 118 -2.370345 5 C s 257 2.228766 10 N s 390 2.224918 16 H s 146 -1.932466 6 C px 42 1.586769 2 N px 174 1.535469 7 C py Vector 280 Occ=0.000000D+00 E= 2.992693D+00 MO Center= 1.5D+00, 2.9D-01, 5.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -8.060369 6 C s 95 7.417975 4 C s 172 5.176813 7 C s 226 -4.543039 9 C s 173 -3.534357 7 C px 227 -2.872723 9 C px 118 2.669945 5 C s 231 2.629435 9 C px 150 2.525497 6 C px 146 2.363992 6 C px Vector 281 Occ=0.000000D+00 E= 3.015529D+00 MO Center= 1.3D+00, 2.7D-03, 3.7D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.557365 9 C s 173 2.149585 7 C px 41 1.981486 2 N s 257 -1.902575 10 N s 232 1.789159 9 C py 119 -1.637327 5 C px 147 -1.570674 6 C py 14 -1.507801 1 O s 145 -1.411407 6 C s 253 -1.340609 10 N s Vector 282 Occ=0.000000D+00 E= 3.037028D+00 MO Center= -6.9D-01, 4.4D-01, -9.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.860057 13 C s 93 -3.926912 4 C py 172 -3.213737 7 C s 336 -3.110593 13 C py 340 2.951945 13 C py 91 -2.725382 4 C s 92 2.693171 4 C px 410 -2.475056 18 H s 420 2.228424 19 H s 227 2.052601 9 C px Vector 283 Occ=0.000000D+00 E= 3.058275D+00 MO Center= 1.1D+00, -5.8D-01, 1.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.915958 6 C s 91 4.592964 4 C s 334 -4.275128 13 C s 149 -4.234442 6 C s 95 3.800014 4 C s 118 -3.209436 5 C s 120 -3.057524 5 C py 93 2.431736 4 C py 41 -2.402296 2 N s 174 2.130181 7 C py Vector 284 Occ=0.000000D+00 E= 3.148997D+00 MO Center= 3.4D-01, -1.4D-01, 1.3D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.982709 4 C s 149 -3.968949 6 C s 334 -2.252696 13 C s 145 -1.974664 6 C s 118 1.652509 5 C s 257 -1.610837 10 N s 232 1.566241 9 C py 120 1.435643 5 C py 146 1.388704 6 C px 178 -1.267221 7 C py Vector 285 Occ=0.000000D+00 E= 3.188645D+00 MO Center= 6.8D-01, -2.2D-02, 1.3D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.249593 13 C s 340 -2.616978 13 C py 145 -2.404462 6 C s 232 1.845050 9 C py 42 1.762182 2 N px 118 1.583130 5 C s 199 1.538602 8 O s 410 -1.419248 18 H s 95 -1.311493 4 C s 14 -1.284217 1 O s Vector 286 Occ=0.000000D+00 E= 3.223324D+00 MO Center= 1.5D+00, -7.4D-01, 1.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 4.417048 6 C px 120 4.165380 5 C py 91 -3.940189 4 C s 145 -3.909489 6 C s 172 3.642589 7 C s 118 3.567825 5 C s 162 -2.166081 6 C d 2 257 -2.082447 10 N s 199 -1.998787 8 O s 93 -1.923456 4 C py Vector 287 Occ=0.000000D+00 E= 3.252476D+00 MO Center= 1.0D+00, -2.0D-01, 2.3D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.431506 4 C s 361 1.417353 14 O s 337 1.396736 13 C pz 334 -1.327534 13 C s 336 1.252153 13 C py 172 -1.159066 7 C s 257 1.138128 10 N s 171 -0.913638 7 C pz 93 0.853039 4 C py 118 -0.857170 5 C s Vector 288 Occ=0.000000D+00 E= 3.289960D+00 MO Center= 3.1D-01, 6.5D-02, -1.4D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 6.124527 9 C s 334 -5.306166 13 C s 172 -4.340826 7 C s 149 -4.254027 6 C s 95 4.084928 4 C s 336 -3.019735 13 C py 410 2.819118 18 H s 228 -1.956244 9 C py 340 1.603813 13 C py 178 -1.574650 7 C py Vector 289 Occ=0.000000D+00 E= 3.356702D+00 MO Center= 5.4D-01, -3.5D-01, 9.3D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.921434 13 C s 145 -2.823176 6 C s 410 -2.785916 18 H s 226 -2.424815 9 C s 172 2.228206 7 C s 335 -1.858111 13 C px 118 1.466830 5 C s 380 1.356958 15 H s 37 -1.292332 2 N s 336 1.055022 13 C py Vector 290 Occ=0.000000D+00 E= 3.382537D+00 MO Center= 9.2D-01, -3.9D-01, 1.5D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 3.061087 5 C s 253 2.099075 10 N s 226 -1.997137 9 C s 410 -1.913548 18 H s 91 -1.859234 4 C s 145 -1.511215 6 C s 335 -1.407943 13 C px 146 1.314805 6 C px 172 1.269182 7 C s 173 -1.232738 7 C px Vector 291 Occ=0.000000D+00 E= 3.394053D+00 MO Center= 3.1D-01, -4.1D-01, 4.3D-03, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.656520 13 C s 336 4.721742 13 C py 145 -4.157431 6 C s 410 -3.912840 18 H s 226 -3.613807 9 C s 174 -3.354095 7 C py 118 3.172986 5 C s 228 3.013413 9 C py 146 2.733262 6 C px 41 -2.648994 2 N s Vector 292 Occ=0.000000D+00 E= 3.436750D+00 MO Center= 8.3D-01, -5.4D-01, 1.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -4.366640 13 C s 91 4.257593 4 C s 145 2.848530 6 C s 149 2.482695 6 C s 95 -2.278330 4 C s 37 -1.795606 2 N s 228 -1.800739 9 C py 93 1.687211 4 C py 253 1.592564 10 N s 174 1.341080 7 C py Vector 293 Occ=0.000000D+00 E= 3.442696D+00 MO Center= 6.5D-01, 3.9D-02, 1.5D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.839697 9 C s 145 2.213965 6 C s 334 -2.017307 13 C s 37 1.960004 2 N s 149 1.945853 6 C s 95 -1.752507 4 C s 185 1.484752 7 C d -2 257 1.488314 10 N s 93 1.344856 4 C py 239 1.156359 9 C d -2 Vector 294 Occ=0.000000D+00 E= 3.476682D+00 MO Center= 8.2D-01, -1.6D-01, 1.5D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -6.127307 5 C s 91 5.648365 4 C s 172 -3.088107 7 C s 92 2.580736 4 C px 146 -2.313663 6 C px 119 2.286920 5 C px 145 2.074614 6 C s 390 2.020638 16 H s 174 1.581132 7 C py 38 -1.373948 2 N px Vector 295 Occ=0.000000D+00 E= 3.479673D+00 MO Center= 9.5D-01, -7.3D-01, 7.1D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 3.771332 5 C s 145 3.707201 6 C s 226 -3.294501 9 C s 93 2.924662 4 C py 173 -2.669357 7 C px 336 2.561806 13 C py 380 -2.318040 15 H s 334 -2.112529 13 C s 120 -1.967438 5 C py 147 1.708815 6 C py Vector 296 Occ=0.000000D+00 E= 3.505109D+00 MO Center= 9.0D-01, -3.1D-01, 1.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 2.524999 6 C px 37 2.423384 2 N s 95 2.368679 4 C s 253 2.166179 10 N s 118 -1.948783 5 C s 41 -1.693319 2 N s 145 1.624250 6 C s 149 -1.558892 6 C s 257 -1.521844 10 N s 91 -1.428750 4 C s Vector 297 Occ=0.000000D+00 E= 3.511238D+00 MO Center= 7.4D-01, -1.6D-01, 1.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.294493 4 C s 118 -3.217877 5 C s 92 2.577443 4 C px 119 2.126681 5 C px 149 2.023435 6 C s 227 -1.997538 9 C px 95 -1.824424 4 C s 173 -1.768149 7 C px 336 -1.722107 13 C py 229 -1.683809 9 C pz Vector 298 Occ=0.000000D+00 E= 3.529689D+00 MO Center= 5.8D-01, -3.6D-01, 1.0D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 337 3.114451 13 C pz 334 3.004133 13 C s 145 -2.352540 6 C s 91 -1.892448 4 C s 361 1.866388 14 O s 365 1.800368 14 O s 92 1.692422 4 C px 162 1.695579 6 C d 2 284 1.643624 11 O s 228 1.569737 9 C py Vector 299 Occ=0.000000D+00 E= 3.551828D+00 MO Center= 4.5D-01, -1.6D-01, 6.3D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.094251 6 C s 95 -5.060099 4 C s 91 5.003710 4 C s 118 -3.564855 5 C s 172 -3.137921 7 C s 334 2.444424 13 C s 119 2.050661 5 C px 146 -1.842079 6 C px 410 -1.799251 18 H s 231 -1.755911 9 C px Vector 300 Occ=0.000000D+00 E= 3.594399D+00 MO Center= 1.0D+00, 1.4D-01, 3.4D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.189026 6 C s 172 -4.978263 7 C s 199 3.472022 8 O s 149 -2.362346 6 C s 173 -2.215083 7 C px 253 2.020923 10 N s 95 1.872026 4 C s 201 -1.862350 8 O py 124 -1.804167 5 C py 120 -1.739143 5 C py Vector 301 Occ=0.000000D+00 E= 3.622900D+00 MO Center= 1.1D+00, -2.1D-01, 2.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.778865 6 C s 95 -4.325588 4 C s 257 -3.212323 10 N s 228 3.131160 9 C py 174 -2.986674 7 C py 41 2.579260 2 N s 172 2.519341 7 C s 226 -2.473733 9 C s 334 2.015123 13 C s 203 1.951619 8 O s Vector 302 Occ=0.000000D+00 E= 3.648346D+00 MO Center= 9.0D-01, -1.0D-01, 1.8D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.518062 6 C s 146 -2.941627 6 C px 149 -2.326843 6 C s 95 2.013438 4 C s 172 -1.890916 7 C s 410 -1.865048 18 H s 334 1.827857 13 C s 91 1.669423 4 C s 118 -1.642527 5 C s 361 -1.529453 14 O s Vector 303 Occ=0.000000D+00 E= 3.667252D+00 MO Center= 6.4D-01, -3.4D-01, 3.2D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 2.380431 9 C px 337 1.858778 13 C pz 334 1.770978 13 C s 118 -1.716217 5 C s 361 1.412623 14 O s 365 1.282882 14 O s 37 1.252935 2 N s 226 -1.218177 9 C s 172 -1.210429 7 C s 91 -1.177258 4 C s Vector 304 Occ=0.000000D+00 E= 3.691485D+00 MO Center= 1.2D+00, -1.2D-01, 2.5D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 2.814956 4 C px 336 -2.476415 13 C py 91 -1.686255 4 C s 145 -1.639895 6 C s 95 1.587899 4 C s 118 -1.570327 5 C s 120 1.472694 5 C py 226 1.448475 9 C s 149 -1.397348 6 C s 361 1.402662 14 O s Vector 305 Occ=0.000000D+00 E= 3.700857D+00 MO Center= 8.1D-01, -2.2D-01, 1.3D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.481694 4 C s 149 3.470576 6 C s 95 -3.192346 4 C s 334 -2.905114 13 C s 118 -2.603493 5 C s 335 -1.989768 13 C px 228 -1.674332 9 C py 229 -1.673985 9 C pz 119 1.584190 5 C px 92 1.370337 4 C px Vector 306 Occ=0.000000D+00 E= 3.723679D+00 MO Center= 7.2D-01, -3.8D-01, 5.4D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.619985 6 C s 118 -6.460111 5 C s 226 -4.997078 9 C s 120 -3.586873 5 C py 149 -3.440244 6 C s 95 2.552245 4 C s 146 -2.556950 6 C px 336 2.231864 13 C py 335 2.064954 13 C px 93 2.000850 4 C py Vector 307 Occ=0.000000D+00 E= 3.753920D+00 MO Center= 4.4D-01, -1.6D-01, 3.3D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -3.147747 5 C s 41 2.981751 2 N s 120 -1.776979 5 C py 93 1.544177 4 C py 95 -1.510431 4 C s 410 -1.222397 18 H s 145 1.180208 6 C s 226 1.182202 9 C s 149 1.029801 6 C s 380 0.953055 15 H s Vector 308 Occ=0.000000D+00 E= 3.759280D+00 MO Center= 5.4D-01, -2.5D-01, -4.0D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.894737 5 C s 172 -4.661334 7 C s 92 -3.648007 4 C px 91 -3.289216 4 C s 95 3.265613 4 C s 149 -3.144783 6 C s 336 2.864402 13 C py 227 2.779351 9 C px 334 2.370596 13 C s 226 -2.340674 9 C s Vector 309 Occ=0.000000D+00 E= 3.765601D+00 MO Center= 3.5D-01, -3.9D-02, -1.5D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.379250 6 C s 334 4.227238 13 C s 91 -3.885162 4 C s 336 -3.706741 13 C py 93 -3.501402 4 C py 118 -3.424507 5 C s 95 3.202169 4 C s 149 -3.161454 6 C s 92 2.534925 4 C px 174 2.273392 7 C py Vector 310 Occ=0.000000D+00 E= 3.788363D+00 MO Center= 2.3D-01, -1.9D-01, -1.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.385249 13 C s 226 -5.796970 9 C s 337 4.344376 13 C pz 410 -3.643583 18 H s 361 2.942327 14 O s 149 -2.557863 6 C s 95 2.320605 4 C s 333 2.122051 13 C pz 172 2.035523 7 C s 145 -1.884433 6 C s Vector 311 Occ=0.000000D+00 E= 3.808214D+00 MO Center= 6.8D-01, -5.1D-01, 4.6D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.735215 7 C s 118 -4.737417 5 C s 92 3.046665 4 C px 91 2.912464 4 C s 145 -2.875076 6 C s 119 2.536406 5 C px 226 -2.382680 9 C s 227 -2.121643 9 C px 149 -2.067304 6 C s 174 -2.073459 7 C py Vector 312 Occ=0.000000D+00 E= 3.828739D+00 MO Center= 3.3D-01, -6.0D-01, -1.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.821100 4 C s 336 2.813686 13 C py 334 -2.461299 13 C s 93 1.927570 4 C py 227 1.780545 9 C px 410 1.613054 18 H s 68 1.534271 3 O s 226 -1.367147 9 C s 120 -1.314043 5 C py 149 -1.293709 6 C s Vector 313 Occ=0.000000D+00 E= 3.837971D+00 MO Center= 6.1D-01, -1.7D-01, 1.3D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.189014 4 C s 92 2.614426 4 C px 118 -2.106242 5 C s 119 1.942859 5 C px 257 1.687600 10 N s 147 1.468247 6 C py 226 -1.295224 9 C s 39 1.261296 2 N py 174 1.266577 7 C py 121 1.174360 5 C pz Vector 314 Occ=0.000000D+00 E= 3.854270D+00 MO Center= 6.2D-01, -3.1D-01, 4.0D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.952113 4 C s 226 -4.665877 9 C s 336 2.412742 13 C py 147 2.022342 6 C py 41 -1.979386 2 N s 119 1.929706 5 C px 257 1.833327 10 N s 334 -1.792955 13 C s 174 1.626455 7 C py 158 -1.429619 6 C d -2 Vector 315 Occ=0.000000D+00 E= 3.878134D+00 MO Center= 5.6D-01, 6.6D-01, 3.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 8.428387 9 C s 172 -7.148783 7 C s 145 4.681438 6 C s 118 -4.416677 5 C s 334 -3.580963 13 C s 173 2.734519 7 C px 227 2.570006 9 C px 410 2.466208 18 H s 92 2.339913 4 C px 174 2.263756 7 C py Vector 316 Occ=0.000000D+00 E= 3.924787D+00 MO Center= 6.4D-01, 1.7D-01, 1.8D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.132456 7 C s 145 -6.323042 6 C s 226 -5.234881 9 C s 118 4.582891 5 C s 334 3.963329 13 C s 174 -3.280475 7 C py 228 3.083212 9 C py 91 -2.980988 4 C s 146 2.648369 6 C px 390 -2.581586 16 H s Vector 317 Occ=0.000000D+00 E= 3.933664D+00 MO Center= 1.0D+00, 1.1D-01, 2.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.294258 7 C s 226 -3.308237 9 C s 145 -2.052044 6 C s 174 -2.025175 7 C py 149 1.875845 6 C s 95 -1.808122 4 C s 199 1.761891 8 O s 173 -1.619515 7 C px 227 -1.551200 9 C px 147 -1.481359 6 C py Vector 318 Occ=0.000000D+00 E= 3.957870D+00 MO Center= 6.0D-01, 2.6D-01, 2.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.587977 13 C s 118 4.721322 5 C s 149 -4.411009 6 C s 95 4.362793 4 C s 91 -3.376435 4 C s 145 -3.317982 6 C s 226 -2.931815 9 C s 92 -2.127554 4 C px 172 2.038795 7 C s 335 1.988463 13 C px Vector 319 Occ=0.000000D+00 E= 3.988514D+00 MO Center= 1.1D+00, 2.3D-01, 3.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.603122 6 C s 95 -4.180060 4 C s 91 2.700571 4 C s 118 -2.416942 5 C s 226 1.867176 9 C s 119 1.794445 5 C px 335 -1.740554 13 C px 233 -1.616669 9 C pz 92 1.607939 4 C px 334 -1.529189 13 C s Vector 320 Occ=0.000000D+00 E= 4.009066D+00 MO Center= 1.9D-01, -4.1D-01, -5.0D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.919044 4 C s 172 -2.759677 7 C s 226 2.127276 9 C s 227 2.135435 9 C px 149 2.096676 6 C s 95 -2.052557 4 C s 173 2.034840 7 C px 118 -1.885224 5 C s 232 -1.842544 9 C py 178 1.490374 7 C py Vector 321 Occ=0.000000D+00 E= 4.022064D+00 MO Center= -1.0D-01, 2.6D-01, 4.7D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.577156 6 C s 95 -4.870881 4 C s 334 3.483461 13 C s 145 -2.712279 6 C s 92 2.176002 4 C px 231 -1.999701 9 C px 91 -1.975888 4 C s 232 -1.928267 9 C py 135 -1.843589 5 C d 2 162 -1.743421 6 C d 2 Vector 322 Occ=0.000000D+00 E= 4.036768D+00 MO Center= 5.7D-02, -5.5D-01, -4.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 4.135990 9 C s 334 -2.408466 13 C s 162 2.085911 6 C d 2 257 -1.970233 10 N s 145 1.836960 6 C s 131 1.809641 5 C d -2 146 -1.814984 6 C px 253 -1.531722 10 N s 135 1.511748 5 C d 2 380 1.481889 15 H s Vector 323 Occ=0.000000D+00 E= 4.082612D+00 MO Center= -1.3D-01, 3.2D-01, -7.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 1.977078 4 C s 145 -1.564735 6 C s 147 1.505907 6 C py 119 1.428378 5 C px 227 1.167826 9 C px 233 -1.152982 9 C pz 226 -1.083920 9 C s 253 1.032926 10 N s 108 0.940385 4 C d 2 336 0.944235 13 C py Vector 324 Occ=0.000000D+00 E= 4.093266D+00 MO Center= 5.0D-01, 1.6D-01, -1.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 5.654997 13 C s 227 4.027866 9 C px 173 3.033794 7 C px 118 -2.526224 5 C s 95 2.443892 4 C s 149 -2.373882 6 C s 336 2.121503 13 C py 147 -1.884647 6 C py 229 1.670650 9 C pz 253 1.515205 10 N s Vector 325 Occ=0.000000D+00 E= 4.104968D+00 MO Center= 1.4D+00, -6.2D-01, 1.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 173 -2.133214 7 C px 118 2.043347 5 C s 172 1.981183 7 C s 145 -1.903386 6 C s 227 -1.790865 9 C px 226 -1.607480 9 C s 147 1.597422 6 C py 334 -1.346654 13 C s 380 1.160681 15 H s 116 1.095036 5 C py Vector 326 Occ=0.000000D+00 E= 4.122972D+00 MO Center= 1.4D+00, -2.9D-01, 2.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.270304 7 C s 145 -2.728463 6 C s 91 -2.525429 4 C s 149 2.417826 6 C s 95 -2.270350 4 C s 41 1.799790 2 N s 231 -1.785116 9 C px 226 -1.775050 9 C s 118 1.467610 5 C s 119 -1.355809 5 C px Vector 327 Occ=0.000000D+00 E= 4.135205D+00 MO Center= 1.7D-01, 2.1D-01, -1.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.359765 6 C s 95 -5.488766 4 C s 334 3.051047 13 C s 227 2.089620 9 C px 390 1.912360 16 H s 93 -1.880000 4 C py 177 -1.734248 7 C px 340 -1.622494 13 C py 178 1.584002 7 C py 162 -1.565940 6 C d 2 Vector 328 Occ=0.000000D+00 E= 4.148560D+00 MO Center= 9.4D-01, -7.0D-01, 8.5D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.816451 13 C s 253 -1.624727 10 N s 173 -1.423167 7 C px 149 1.339019 6 C s 41 -1.222729 2 N s 239 -1.221163 9 C d -2 119 -1.207015 5 C px 228 1.207540 9 C py 145 1.141749 6 C s 227 -1.128239 9 C px Vector 329 Occ=0.000000D+00 E= 4.163599D+00 MO Center= 1.5D+00, -7.9D-01, 2.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 119 1.538609 5 C px 172 -1.464483 7 C s 239 1.444078 9 C d -2 93 -1.378142 4 C py 173 1.096435 7 C px 147 1.044010 6 C py 336 -1.023261 13 C py 253 0.943069 10 N s 228 -0.901210 9 C py 257 0.881896 10 N s Vector 330 Occ=0.000000D+00 E= 4.194311D+00 MO Center= 4.7D-01, -2.1D-01, 4.1D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.560901 6 C s 95 -4.862101 4 C s 91 4.819699 4 C s 118 -3.400987 5 C s 37 -2.678787 2 N s 226 2.241095 9 C s 334 -1.855297 13 C s 380 1.687786 15 H s 104 1.674359 4 C d -2 231 -1.544476 9 C px Vector 331 Occ=0.000000D+00 E= 4.228803D+00 MO Center= 4.3D-01, 6.1D-01, -8.4D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.257971 4 C s 172 2.817152 7 C s 226 -2.380587 9 C s 118 -2.038909 5 C s 149 1.799447 6 C s 334 -1.684069 13 C s 93 1.654897 4 C py 145 1.488612 6 C s 335 -1.462818 13 C px 95 -1.363490 4 C s Vector 332 Occ=0.000000D+00 E= 4.276493D+00 MO Center= 6.8D-01, -8.8D-02, 1.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 1.524969 6 C s 257 1.402279 10 N s 41 -1.386373 2 N s 37 1.317156 2 N s 335 -1.242595 13 C px 147 1.163567 6 C py 173 -1.065195 7 C px 39 1.046571 2 N py 92 0.979010 4 C px 337 -0.973933 13 C pz Vector 333 Occ=0.000000D+00 E= 4.300148D+00 MO Center= 2.4D-01, 3.8D-01, -2.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.128609 7 C s 226 -6.365939 9 C s 91 -3.891420 4 C s 334 3.603238 13 C s 335 2.777980 13 C px 41 2.513725 2 N s 145 -2.479829 6 C s 380 2.430219 15 H s 93 -2.025765 4 C py 199 -1.881709 8 O s Vector 334 Occ=0.000000D+00 E= 4.358047D+00 MO Center= 1.0D+00, 7.3D-01, 4.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 6.310079 6 C s 118 -4.028242 5 C s 149 2.965361 6 C s 95 -2.533295 4 C s 146 -2.356817 6 C px 172 -2.325761 7 C s 162 2.263330 6 C d 2 203 -2.273120 8 O s 390 -2.252868 16 H s 174 2.207764 7 C py Vector 335 Occ=0.000000D+00 E= 4.366847D+00 MO Center= 1.2D-01, -1.1D+00, -2.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.247844 6 C s 172 -7.106945 7 C s 118 -6.698638 5 C s 226 6.068183 9 C s 334 -5.685365 13 C s 91 5.357976 4 C s 146 -2.607648 6 C px 228 -2.601741 9 C py 174 2.581821 7 C py 120 -2.495264 5 C py Vector 336 Occ=0.000000D+00 E= 4.396533D+00 MO Center= 8.0D-01, 8.0D-01, 4.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.541565 4 C s 149 -2.542507 6 C s 390 -2.449398 16 H s 162 2.435081 6 C d 2 336 2.283329 13 C py 145 2.133609 6 C s 185 -1.984553 7 C d -2 93 1.747794 4 C py 118 -1.563267 5 C s 91 1.540221 4 C s Vector 337 Occ=0.000000D+00 E= 4.428915D+00 MO Center= -4.8D-01, 5.1D-01, -1.0D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 4.115201 9 C s 149 -3.621144 6 C s 95 3.085499 4 C s 173 2.940012 7 C px 334 -2.883287 13 C s 147 -2.809990 6 C py 421 -2.070284 19 H s 118 -2.032551 5 C s 177 1.758396 7 C px 119 -1.577480 5 C px Vector 338 Occ=0.000000D+00 E= 4.434350D+00 MO Center= 1.0D+00, -9.8D-01, -2.2D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -5.687888 5 C s 172 -5.625242 7 C s 91 5.350568 4 C s 119 4.391119 5 C px 145 4.072816 6 C s 147 3.565231 6 C py 92 3.508018 4 C px 95 3.406737 4 C s 149 -3.418285 6 C s 226 2.076733 9 C s Vector 339 Occ=0.000000D+00 E= 4.456287D+00 MO Center= 3.5D-01, 3.2D-01, -2.6D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 5.691626 9 C s 91 -5.022798 4 C s 173 4.912909 7 C px 147 -3.477171 6 C py 227 3.225106 9 C px 149 -2.779151 6 C s 95 2.515715 4 C s 336 -2.500780 13 C py 174 -2.375676 7 C py 365 -2.240860 14 O s Vector 340 Occ=0.000000D+00 E= 4.498511D+00 MO Center= -7.3D-01, -1.4D-02, 4.4D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 7.399808 13 C py 91 6.315000 4 C s 93 4.856649 4 C py 95 -4.674886 4 C s 149 4.378128 6 C s 227 4.060190 9 C px 335 -3.200850 13 C px 172 -2.640089 7 C s 120 -2.529693 5 C py 229 2.284523 9 C pz Vector 341 Occ=0.000000D+00 E= 4.531300D+00 MO Center= 1.1D+00, 1.4D-01, 2.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 7.298348 5 C s 145 -6.398492 6 C s 172 4.595085 7 C s 226 -4.611163 9 C s 173 -4.248377 7 C px 147 4.094641 6 C py 227 -3.550151 9 C px 120 3.298776 5 C py 334 2.940052 13 C s 93 -2.738317 4 C py Vector 342 Occ=0.000000D+00 E= 4.628135D+00 MO Center= -1.7D-01, 1.0D+00, 4.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 3.200402 9 C px 173 3.169091 7 C px 336 2.885850 13 C py 92 -2.392930 4 C px 311 -2.116789 12 O s 258 1.958657 10 N px 177 1.741470 7 C px 119 -1.631636 5 C px 257 1.623047 10 N s 284 1.609959 11 O s Vector 343 Occ=0.000000D+00 E= 4.645265D+00 MO Center= -1.1D-01, -9.6D-01, -1.1D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.689370 13 C s 149 2.891020 6 C s 95 -2.776279 4 C s 119 2.603990 5 C px 145 -2.262336 6 C s 14 -2.073736 1 O s 42 1.877173 2 N px 172 -1.871172 7 C s 93 -1.753390 4 C py 68 1.691196 3 O s Vector 344 Occ=0.000000D+00 E= 4.697279D+00 MO Center= -4.3D-02, -5.3D-01, -4.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.775664 6 C s 95 3.566448 4 C s 145 3.132501 6 C s 231 2.060094 9 C px 336 2.001533 13 C py 14 1.882533 1 O s 42 -1.815339 2 N px 390 -1.820258 16 H s 334 -1.674743 13 C s 93 1.550053 4 C py Vector 345 Occ=0.000000D+00 E= 4.762656D+00 MO Center= 6.8D-01, -9.0D-01, -2.1D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.616689 5 C s 149 -4.827449 6 C s 95 4.569713 4 C s 91 -4.096540 4 C s 145 -4.057384 6 C s 380 -3.677269 15 H s 131 -2.384666 5 C d -2 174 -2.137932 7 C py 135 -1.987196 5 C d 2 178 -1.924886 7 C py Vector 346 Occ=0.000000D+00 E= 4.882821D+00 MO Center= -2.3D-01, 1.4D+00, 5.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 6.156638 9 C s 253 -3.902722 10 N s 145 -1.842491 6 C s 334 -1.739537 13 C s 172 -1.469928 7 C s 150 -1.400438 6 C px 224 1.357001 9 C py 255 1.218380 10 N py 390 1.222273 16 H s 311 -1.038661 12 O s Vector 347 Occ=0.000000D+00 E= 4.908122D+00 MO Center= -4.2D-03, -1.6D+00, -3.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.534612 4 C s 37 -4.030957 2 N s 149 3.960022 6 C s 95 -3.910042 4 C s 334 -2.390929 13 C s 150 -2.115392 6 C px 145 -1.992038 6 C s 231 -1.819394 9 C px 226 1.736357 9 C s 390 1.689127 16 H s Vector 348 Occ=0.000000D+00 E= 5.042211D+00 MO Center= -1.2D-01, -5.4D-01, -1.3D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 1.787387 4 C s 145 1.787043 6 C s 226 1.771581 9 C s 37 -1.341419 2 N s 253 -1.314157 10 N s 174 1.077002 7 C py 172 -0.951586 7 C s 124 -0.921497 5 C py 334 -0.819408 13 C s 95 0.797112 4 C s Vector 349 Occ=0.000000D+00 E= 5.052113D+00 MO Center= 2.2D-01, 2.2D-01, 3.1D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.394638 6 C s 172 -2.988836 7 C s 334 -2.238027 13 C s 226 2.121875 9 C s 228 -1.431993 9 C py 174 1.392749 7 C py 149 1.360242 6 C s 91 1.295939 4 C s 257 1.234407 10 N s 124 -1.187825 5 C py Vector 350 Occ=0.000000D+00 E= 5.055430D+00 MO Center= -4.8D-01, -7.0D-01, -1.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.253837 9 C s 334 -2.187020 13 C s 149 2.167006 6 C s 145 2.048343 6 C s 95 -1.764142 4 C s 253 -1.459110 10 N s 118 -1.324908 5 C s 120 -1.204811 5 C py 337 -1.132417 13 C pz 336 -0.982133 13 C py Vector 351 Occ=0.000000D+00 E= 5.074308D+00 MO Center= -6.3D-01, -1.9D+00, -5.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.189660 5 C s 149 1.162083 6 C s 92 -1.078934 4 C px 46 -0.879012 2 N d -1 119 -0.822963 5 C px 51 0.815591 2 N d -1 410 -0.780114 18 H s 411 -0.720173 18 H s 94 -0.685545 4 C pz 334 0.688274 13 C s Vector 352 Occ=0.000000D+00 E= 5.089550D+00 MO Center= -4.5D-01, 1.4D+00, 5.6D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.263173 13 C s 91 -2.597280 4 C s 145 -2.271799 6 C s 95 2.137292 4 C s 149 -2.084573 6 C s 226 1.703910 9 C s 228 1.676391 9 C py 227 1.637325 9 C px 257 -1.613789 10 N s 174 -1.595875 7 C py Vector 353 Occ=0.000000D+00 E= 5.179164D+00 MO Center= 7.7D-01, 1.6D+00, 9.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.859210 4 C s 149 -2.691486 6 C s 227 -1.178549 9 C px 179 -1.015359 7 C pz 198 0.945535 8 O pz 91 0.898215 4 C s 173 -0.868165 7 C px 178 -0.839203 7 C py 224 0.830135 9 C py 177 0.824913 7 C px Vector 354 Occ=0.000000D+00 E= 5.201519D+00 MO Center= 7.9D-01, -1.3D+00, -5.0D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.559407 5 C s 145 -1.717879 6 C s 124 -1.531651 5 C py 14 1.301770 1 O s 95 -1.296638 4 C s 116 1.249815 5 C py 226 -1.130048 9 C s 68 -1.097774 3 O s 150 -1.015854 6 C px 382 -0.996079 15 H s Vector 355 Occ=0.000000D+00 E= 5.221057D+00 MO Center= -4.6D-01, 6.0D-01, 3.6D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.341431 6 C s 95 3.102388 4 C s 226 -1.633539 9 C s 334 -1.330823 13 C s 253 1.287708 10 N s 336 1.289432 13 C py 92 -1.150473 4 C px 311 1.003311 12 O s 178 -0.984529 7 C py 91 0.973425 4 C s Vector 356 Occ=0.000000D+00 E= 5.225878D+00 MO Center= 9.5D-03, 4.4D-01, 4.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -1.996835 6 C s 226 1.867663 9 C s 95 1.852232 4 C s 336 -1.399925 13 C py 68 1.379293 3 O s 257 -1.274717 10 N s 42 1.248949 2 N px 232 1.244095 9 C py 334 -1.195229 13 C s 118 -1.154290 5 C s Vector 357 Occ=0.000000D+00 E= 5.229048D+00 MO Center= -2.6D-01, -2.2D+00, -4.3D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 1.624291 9 C s 91 -1.383917 4 C s 9 1.181071 1 O pz 232 -0.991895 9 C py 341 0.995287 13 C pz 5 -0.967738 1 O pz 14 0.970790 1 O s 43 0.910653 2 N py 311 -0.876852 12 O s 259 0.871712 10 N py Vector 358 Occ=0.000000D+00 E= 5.241548D+00 MO Center= -1.2D+00, -2.0D+00, -6.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 1.607730 13 C py 226 -1.399574 9 C s 63 1.149965 3 O pz 92 -1.019823 4 C px 93 0.983311 4 C py 59 -0.926778 3 O pz 91 0.911061 4 C s 67 -0.831253 3 O pz 44 -0.813558 2 N pz 334 -0.758801 13 C s Vector 359 Occ=0.000000D+00 E= 5.250371D+00 MO Center= -1.3D+00, 1.9D+00, 2.3D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.017370 6 C s 95 -2.672766 4 C s 231 -1.244189 9 C px 258 1.076518 10 N px 284 0.970792 11 O s 172 -0.957376 7 C s 279 0.929217 11 O pz 311 -0.932103 12 O s 277 -0.819171 11 O px 283 -0.795786 11 O pz Vector 360 Occ=0.000000D+00 E= 5.256108D+00 MO Center= -5.9D-01, -1.4D-01, 1.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.612710 6 C s 95 2.426605 4 C s 311 -2.319118 12 O s 68 2.132820 3 O s 284 2.085951 11 O s 41 -1.858463 2 N s 178 -1.650876 7 C py 42 1.635965 2 N px 260 1.639254 10 N pz 258 1.603475 10 N px Vector 361 Occ=0.000000D+00 E= 5.275088D+00 MO Center= -1.5D-01, 1.6D+00, 8.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 2.038355 12 O s 68 1.747462 3 O s 260 -1.572837 10 N pz 14 -1.550740 1 O s 340 -1.492569 13 C py 42 1.443223 2 N px 227 1.293885 9 C px 95 -1.179554 4 C s 43 -1.079468 2 N py 284 -1.080407 11 O s Vector 362 Occ=0.000000D+00 E= 5.284448D+00 MO Center= 1.5D-01, -1.6D+00, -2.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.248895 6 C s 95 -3.835907 4 C s 14 3.399662 1 O s 43 2.837340 2 N py 68 -2.437194 3 O s 42 -1.948375 2 N px 123 -1.854171 5 C px 177 -1.403465 7 C px 178 1.386082 7 C py 97 -1.317903 4 C py Vector 363 Occ=0.000000D+00 E= 5.310202D+00 MO Center= -9.2D-01, 3.9D-01, 1.6D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.594345 4 C s 149 -5.605311 6 C s 284 2.946513 11 O s 177 2.508717 7 C px 340 2.372613 13 C py 257 -2.311052 10 N s 258 2.219229 10 N px 91 1.889896 4 C s 68 -1.605874 3 O s 42 -1.558515 2 N px Vector 364 Occ=0.000000D+00 E= 5.324279D+00 MO Center= -4.8D-01, -8.6D-02, -8.4D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 -2.988031 11 O s 41 2.904376 2 N s 257 2.722352 10 N s 380 1.876807 15 H s 258 -1.859554 10 N px 14 -1.726694 1 O s 226 -1.731121 9 C s 104 1.717507 4 C d -2 334 1.664448 13 C s 37 -1.549006 2 N s Vector 365 Occ=0.000000D+00 E= 5.336734D+00 MO Center= -1.0D-01, 2.8D-01, 2.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.975139 9 C s 149 -2.879809 6 C s 95 2.771860 4 C s 118 -2.207089 5 C s 91 2.143584 4 C s 145 1.966955 6 C s 172 -1.955516 7 C s 334 -1.856016 13 C s 173 1.799332 7 C px 169 1.529644 7 C px Vector 366 Occ=0.000000D+00 E= 5.390593D+00 MO Center= 7.0D-02, -9.6D-01, -2.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.145342 2 N s 115 -1.982527 5 C px 149 1.974639 6 C s 95 -1.829665 4 C s 91 -1.780656 4 C s 143 -1.771787 6 C py 257 -1.771735 10 N s 88 -1.746066 4 C px 68 -1.420478 3 O s 118 1.352358 5 C s Vector 367 Occ=0.000000D+00 E= 5.411068D+00 MO Center= -8.2D-01, 4.0D-02, -1.4D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 2.607239 13 C py 68 2.574604 3 O s 340 -2.154173 13 C py 41 -2.083256 2 N s 42 2.029875 2 N px 227 1.433359 9 C px 339 -1.304490 13 C px 358 1.225755 14 O px 93 1.152084 4 C py 337 1.126687 13 C pz Vector 368 Occ=0.000000D+00 E= 5.640639D+00 MO Center= -9.1D-01, 8.3D-01, 5.1D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.144516 6 C s 95 2.876817 4 C s 41 -2.429206 2 N s 257 2.305925 10 N s 334 1.752370 13 C s 231 1.687040 9 C px 311 -1.586187 12 O s 118 1.450993 5 C s 92 -1.400881 4 C px 227 1.261276 9 C px Vector 369 Occ=0.000000D+00 E= 5.644523D+00 MO Center= -5.2D-01, 2.0D+00, 7.5D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.052606 10 N s 334 -2.733478 13 C s 172 -2.464806 7 C s 228 -2.241862 9 C py 226 1.947800 9 C s 255 -1.936282 10 N py 269 1.517407 10 N d 1 280 1.466677 11 O s 227 1.411002 9 C px 91 1.311967 4 C s Vector 370 Occ=0.000000D+00 E= 5.663974D+00 MO Center= -7.0D-01, -1.8D+00, -5.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.983409 2 N s 93 2.320689 4 C py 39 2.134578 2 N py 50 1.820359 2 N d -2 104 -1.540995 4 C d -2 38 1.484660 2 N px 97 1.476369 4 C py 149 -1.453247 6 C s 334 -1.347806 13 C s 64 1.264266 3 O s Vector 371 Occ=0.000000D+00 E= 5.730478D+00 MO Center= -7.5D-01, 1.1D-01, -1.0D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.151054 13 C s 91 -1.911392 4 C s 365 -1.851690 14 O s 257 1.578312 10 N s 341 -1.550394 13 C pz 95 -1.496606 4 C s 149 1.481435 6 C s 226 -1.440682 9 C s 361 1.413817 14 O s 360 1.299506 14 O pz Vector 372 Occ=0.000000D+00 E= 5.747016D+00 MO Center= -6.6D-01, -1.4D+00, -6.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.199337 9 C s 334 2.196261 13 C s 54 2.118760 2 N d 2 149 -1.817013 6 C s 108 1.782004 4 C d 2 95 1.615311 4 C s 104 1.368769 4 C d -2 14 -1.351915 1 O s 361 -1.315925 14 O s 253 -1.203167 10 N s Vector 373 Occ=0.000000D+00 E= 5.829596D+00 MO Center= 1.8D+00, 1.5D+00, 9.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 3.940829 8 O s 257 2.854150 10 N s 95 -2.627882 4 C s 149 2.486675 6 C s 334 2.174366 13 C s 172 -2.054201 7 C s 227 2.005480 9 C px 173 1.794351 7 C px 197 -1.751519 8 O py 174 -1.688730 7 C py Vector 374 Occ=0.000000D+00 E= 6.185605D+00 MO Center= -7.3D-01, 1.7D+00, 5.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 3.165125 10 N s 257 -3.018344 10 N s 226 -2.340695 9 C s 280 -2.047989 11 O s 307 -1.833967 12 O s 95 1.654774 4 C s 91 -1.513232 4 C s 311 1.486126 12 O s 334 1.320503 13 C s 251 1.284527 10 N py Vector 375 Occ=0.000000D+00 E= 6.210559D+00 MO Center= -8.5D-01, 2.0D-01, -1.3D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.442468 4 C s 336 3.337111 13 C py 149 2.544806 6 C s 95 -2.511717 4 C s 420 -1.827967 19 H s 37 -1.662493 2 N s 226 -1.489309 9 C s 340 -1.461394 13 C py 359 1.430529 14 O py 227 1.310275 9 C px Vector 376 Occ=0.000000D+00 E= 6.237825D+00 MO Center= -7.9D-01, -1.8D+00, -8.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.230728 2 N s 95 -3.223579 4 C s 149 3.142795 6 C s 37 -2.837017 2 N s 64 1.997970 3 O s 10 1.902528 1 O s 91 1.785015 4 C s 68 -1.464541 3 O s 35 1.437784 2 N py 104 -1.400787 4 C d -2 Vector 377 Occ=0.000000D+00 E= 6.352453D+00 MO Center= 2.0D+00, 1.6D+00, 1.0D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.559526 6 C s 95 -2.205385 4 C s 196 1.939015 8 O px 185 1.718582 7 C d -2 162 -1.578515 6 C d 2 390 1.470910 16 H s 227 1.447139 9 C px 172 -1.276391 7 C s 170 1.186358 7 C py 177 -1.177491 7 C px Vector 378 Occ=0.000000D+00 E= 6.499765D+00 MO Center= -7.9D-01, 2.4D+00, 9.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 3.182033 12 O s 280 -2.853469 11 O s 311 -2.313353 12 O s 284 1.990322 11 O s 172 -1.784133 7 C s 252 -1.721168 10 N pz 227 1.679572 9 C px 256 -1.569571 10 N pz 250 -1.502088 10 N px 254 -1.447690 10 N px Vector 379 Occ=0.000000D+00 E= 6.512819D+00 MO Center= -9.5D-01, -2.8D+00, -7.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -3.138966 3 O s 10 3.063367 1 O s 14 -2.253684 1 O s 68 2.119974 3 O s 34 -1.974303 2 N px 38 -1.973329 2 N px 118 -1.879380 5 C s 334 1.885266 13 C s 42 1.684413 2 N px 92 1.686989 4 C px Vector 380 Occ=0.000000D+00 E= 6.934500D+00 MO Center= -5.1D-01, -3.3D+00, -8.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.973055 6 C s 95 -0.921853 4 C s 21 -0.842077 1 O d 1 41 0.845269 2 N s 91 -0.550113 4 C s 73 -0.472623 3 O d -1 178 0.426024 7 C py 26 0.413264 1 O d 1 20 0.398011 1 O d 0 93 0.396134 4 C py Vector 381 Occ=0.000000D+00 E= 6.946472D+00 MO Center= -4.2D-01, 2.7D+00, 1.4D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.243461 6 C s 95 -1.029064 4 C s 319 -0.677112 12 O d 2 257 -0.651647 10 N s 336 -0.543601 13 C py 173 -0.514789 7 C px 318 -0.501817 12 O d 1 334 0.471781 13 C s 227 -0.459982 9 C px 93 -0.426111 4 C py Vector 382 Occ=0.000000D+00 E= 6.966640D+00 MO Center= -1.5D+00, -2.5D+00, -8.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.563129 6 C s 95 -1.158761 4 C s 92 0.983657 4 C px 73 -0.930015 3 O d -1 336 -0.737335 13 C py 334 0.706611 13 C s 231 -0.680787 9 C px 93 -0.609297 4 C py 257 -0.611327 10 N s 118 -0.605541 5 C s Vector 383 Occ=0.000000D+00 E= 6.985129D+00 MO Center= -1.3D+00, 2.1D+00, 3.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 1.258146 13 C py 227 1.172032 9 C px 172 -0.846440 7 C s 340 0.777572 13 C py 92 -0.692386 4 C px 97 -0.631963 4 C py 290 -0.608810 11 O d 0 254 -0.581930 10 N px 149 -0.563152 6 C s 280 -0.547582 11 O s Vector 384 Occ=0.000000D+00 E= 7.004625D+00 MO Center= -1.2D-01, 2.6D+00, 1.5D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.629491 10 N s 172 1.063365 7 C s 280 0.970483 11 O s 334 -0.802439 13 C s 254 0.767561 10 N px 315 0.768064 12 O d -2 229 -0.724225 9 C pz 145 -0.676851 6 C s 149 -0.610929 6 C s 307 -0.581180 12 O s Vector 385 Occ=0.000000D+00 E= 7.023848D+00 MO Center= -1.0D+00, -2.0D+00, -6.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.305505 2 N s 172 -0.946330 7 C s 93 0.883786 4 C py 227 0.859367 9 C px 336 0.761207 13 C py 334 -0.726185 13 C s 74 0.590377 3 O d 0 380 -0.550893 15 H s 39 0.532876 2 N py 149 -0.534690 6 C s Vector 386 Occ=0.000000D+00 E= 7.053184D+00 MO Center= 1.1D+00, 1.3D+00, 7.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 1.018612 4 C py 336 0.956097 13 C py 334 -0.778494 13 C s 118 0.652467 5 C s 38 0.606592 2 N px 91 0.589600 4 C s 208 -0.587985 8 O d -1 210 -0.581889 8 O d 1 64 0.567746 3 O s 149 0.554789 6 C s Vector 387 Occ=0.000000D+00 E= 7.056537D+00 MO Center= -7.7D-01, -2.4D+00, -7.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.420174 5 C s 145 -1.569755 6 C s 91 -1.433540 4 C s 172 1.438925 7 C s 227 -1.355560 9 C px 38 1.329977 2 N px 10 -1.299189 1 O s 64 1.270595 3 O s 336 -1.132953 13 C py 173 -0.876758 7 C px Vector 388 Occ=0.000000D+00 E= 7.069163D+00 MO Center= -7.5D-01, 1.8D+00, 2.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 2.626478 13 C py 226 -1.741359 9 C s 93 1.618164 4 C py 149 1.524587 6 C s 95 -1.427878 4 C s 172 1.147919 7 C s 228 1.063451 9 C py 92 -1.003732 4 C px 118 0.995099 5 C s 174 -0.951728 7 C py Vector 389 Occ=0.000000D+00 E= 7.117929D+00 MO Center= 1.7D+00, 1.8D+00, 1.1D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -1.221720 6 C s 95 1.170464 4 C s 226 0.827261 9 C s 209 0.691713 8 O d 0 232 0.639851 9 C py 208 0.624826 8 O d -1 118 -0.565191 5 C s 172 -0.562687 7 C s 178 -0.542428 7 C py 335 0.505129 13 C px Vector 390 Occ=0.000000D+00 E= 7.123560D+00 MO Center= -9.1D-01, -2.6D+00, -7.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -1.134979 13 C s 91 1.070853 4 C s 149 -0.982843 6 C s 95 0.842847 4 C s 19 -0.734837 1 O d -1 75 -0.682444 3 O d 1 93 0.540519 4 C py 24 0.527284 1 O d -1 336 0.499732 13 C py 80 0.491763 3 O d 1 Vector 391 Occ=0.000000D+00 E= 7.131579D+00 MO Center= -7.3D-01, 2.2D+00, 8.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 1.636147 9 C s 336 -1.405584 13 C py 334 -0.977298 13 C s 228 -0.807678 9 C py 337 -0.697970 13 C pz 229 -0.641290 9 C pz 292 0.576123 11 O d 2 317 -0.540264 12 O d 0 227 -0.507290 9 C px 91 -0.493529 4 C s Vector 392 Occ=0.000000D+00 E= 7.159389D+00 MO Center= -8.9D-01, 3.2D-01, -6.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 0.755370 9 C s 373 -0.729887 14 O d 2 149 0.680780 6 C s 95 -0.659150 4 C s 92 -0.526993 4 C px 378 0.483526 14 O d 2 119 -0.463780 5 C px 173 0.460444 7 C px 351 -0.450094 13 C d 2 227 0.424563 9 C px Vector 393 Occ=0.000000D+00 E= 7.167845D+00 MO Center= -1.1D+00, -1.6D+00, -5.8D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.669514 5 C s 92 -1.481232 4 C px 336 1.227061 13 C py 227 1.138334 9 C px 93 1.119625 4 C py 119 -1.054072 5 C px 145 -0.823788 6 C s 174 -0.796915 7 C py 337 0.724888 13 C pz 75 -0.704629 3 O d 1 Vector 394 Occ=0.000000D+00 E= 7.172512D+00 MO Center= -9.3D-01, 1.4D+00, -6.2D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.958179 13 C s 227 1.803556 9 C px 172 -1.595080 7 C s 92 1.253165 4 C px 118 -1.160620 5 C s 228 1.024756 9 C py 149 -0.912137 6 C s 337 0.914775 13 C pz 229 0.873730 9 C pz 93 -0.852450 4 C py Vector 395 Occ=0.000000D+00 E= 7.228012D+00 MO Center= -9.9D-01, 6.8D-01, -6.4D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 0.799735 9 C px 256 -0.718464 10 N pz 92 -0.588277 4 C px 254 -0.581852 10 N px 307 0.560680 12 O s 38 0.532140 2 N px 173 0.515725 7 C px 93 0.493419 4 C py 39 -0.487345 2 N py 318 -0.466552 12 O d 1 Vector 396 Occ=0.000000D+00 E= 7.250295D+00 MO Center= -9.8D-01, -8.2D-01, -3.1D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.439701 7 C s 118 1.391135 5 C s 145 -1.028286 6 C s 149 0.905403 6 C s 95 -0.841005 4 C s 68 -0.690540 3 O s 284 -0.652829 11 O s 72 0.639561 3 O d -2 92 -0.634991 4 C px 146 0.634727 6 C px Vector 397 Occ=0.000000D+00 E= 7.290206D+00 MO Center= -1.7D-01, -1.2D-01, -8.8D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.535949 7 C s 226 -2.337530 9 C s 336 1.953226 13 C py 145 -1.570743 6 C s 118 1.423815 5 C s 199 -1.313779 8 O s 228 1.261725 9 C py 284 -1.100886 11 O s 92 -1.013286 4 C px 335 0.985448 13 C px Vector 398 Occ=0.000000D+00 E= 7.313293D+00 MO Center= 8.7D-01, 1.2D+00, 4.3D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.239283 7 C s 199 -2.813342 8 O s 145 -2.568224 6 C s 149 1.912533 6 C s 201 1.510570 8 O py 336 -1.338757 13 C py 95 -1.319136 4 C s 203 -1.255796 8 O s 178 1.124581 7 C py 400 1.103593 17 H s Vector 399 Occ=0.000000D+00 E= 7.336040D+00 MO Center= -1.7D-01, 1.5D+00, -4.8D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 2.488295 7 C s 226 -2.347285 9 C s 199 -1.705065 8 O s 257 1.490318 10 N s 365 1.371079 14 O s 361 1.294363 14 O s 118 1.101679 5 C s 203 -1.071341 8 O s 145 -1.000776 6 C s 255 -1.004637 10 N py Vector 400 Occ=0.000000D+00 E= 7.379000D+00 MO Center= -7.8D-01, 1.1D+00, -4.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 2.310874 10 N s 149 1.807738 6 C s 361 -1.669829 14 O s 95 -1.618260 4 C s 257 1.454212 10 N s 365 -1.421637 14 O s 172 1.310923 7 C s 226 -1.286256 9 C s 199 -1.207300 8 O s 228 -1.122615 9 C py Vector 401 Occ=0.000000D+00 E= 7.386138D+00 MO Center= -1.1D+00, -1.6D+00, -8.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.895510 4 C s 41 -2.549060 2 N s 336 2.472505 13 C py 37 -2.225605 2 N s 226 -2.034641 9 C s 39 -1.804973 2 N py 92 -1.744560 4 C px 257 1.525651 10 N s 172 -1.157533 7 C s 253 1.037166 10 N s Vector 402 Occ=0.000000D+00 E= 7.400270D+00 MO Center= -8.8D-01, 4.3D-01, -1.5D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.301389 13 C s 253 -1.887011 10 N s 149 1.812894 6 C s 361 -1.593900 14 O s 365 -1.540198 14 O s 95 -1.272565 4 C s 68 -0.991254 3 O s 337 -0.903698 13 C pz 41 0.885142 2 N s 231 -0.814322 9 C px Vector 403 Occ=0.000000D+00 E= 7.435172D+00 MO Center= 4.2D-01, 2.3D+00, 1.1D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 2.516142 12 O s 253 -2.027218 10 N s 307 1.968430 12 O s 284 -1.594265 11 O s 255 -1.439762 10 N py 256 -1.367580 10 N pz 260 -1.320492 10 N pz 226 -1.291730 9 C s 310 -1.194958 12 O pz 258 -1.149069 10 N px Vector 404 Occ=0.000000D+00 E= 7.460161D+00 MO Center= -6.9D-01, -2.7D+00, -7.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 4.803441 2 N s 10 -2.328744 1 O s 14 -2.163618 1 O s 12 -1.449305 1 O py 149 1.445070 6 C s 64 -1.354775 3 O s 39 -1.292654 2 N py 95 -1.254308 4 C s 253 1.102674 10 N s 91 -1.094883 4 C s Vector 405 Occ=0.000000D+00 E= 7.475569D+00 MO Center= -1.3D+00, 1.8D+00, 2.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 3.541077 11 O s 311 -2.950022 12 O s 280 2.381411 11 O s 254 2.340726 10 N px 172 2.264057 7 C s 37 2.147040 2 N s 227 -2.067890 9 C px 256 2.021859 10 N pz 260 2.026598 10 N pz 253 -1.837573 10 N s Vector 406 Occ=0.000000D+00 E= 7.484394D+00 MO Center= -4.9D-01, -7.4D-01, -3.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.235962 3 O s 14 -2.753077 1 O s 38 2.455364 2 N px 118 2.270599 5 C s 42 2.224996 2 N px 64 2.070802 3 O s 92 -2.059732 4 C px 65 1.576590 3 O px 172 1.516902 7 C s 253 1.496498 10 N s Vector 407 Occ=0.000000D+00 E= 7.490222D+00 MO Center= 2.2D-01, 4.1D-01, 4.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.183795 1 O s 253 2.999307 10 N s 68 -2.854258 3 O s 95 2.532410 4 C s 42 -2.298776 2 N px 149 -2.260153 6 C s 38 -2.085897 2 N px 92 1.935440 4 C px 43 1.567539 2 N py 39 1.544729 2 N py Vector 408 Occ=0.000000D+00 E= 7.653675D+00 MO Center= 2.1D+00, 1.9D+00, 1.2D+00, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.570557 4 C s 149 -2.549487 6 C s 400 -2.264320 17 H s 145 2.154210 6 C s 200 2.154114 8 O px 174 2.078404 7 C py 334 -1.609997 13 C s 203 -1.561925 8 O s 177 1.544721 7 C px 406 1.003303 17 H px Vector 409 Occ=0.000000D+00 E= 7.718198D+00 MO Center= -8.3D-01, 3.7D-01, -1.8D+00, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 420 2.180986 19 H s 365 2.117282 14 O s 334 -1.844906 13 C s 363 -1.538552 14 O py 149 -1.422634 6 C s 231 1.142686 9 C px 362 1.126283 14 O px 364 0.983346 14 O pz 376 0.932731 14 O d 0 361 -0.914286 14 O s Vector 410 Occ=0.000000D+00 E= 2.397215D+01 MO Center= 1.0D+00, -4.0D-01, 1.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.984514 4 C s 149 -1.770429 6 C s 110 1.078046 5 C s 137 1.066632 6 C s 109 -0.987402 5 C s 136 -0.977962 6 C s 334 -0.981477 13 C s 83 0.941051 4 C s 164 0.898168 7 C s 82 -0.861947 4 C s Vector 411 Occ=0.000000D+00 E= 2.420725D+01 MO Center= -6.4D-02, -1.5D-01, -2.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.786855 13 C s 326 1.671903 13 C s 325 -1.516686 13 C s 83 -0.927834 4 C s 93 -0.931287 4 C py 82 0.842711 4 C s 218 -0.840373 9 C s 137 0.819054 6 C s 335 0.801246 13 C px 95 0.792785 4 C s Vector 412 Occ=0.000000D+00 E= 2.428148D+01 MO Center= 8.3D-01, 7.7D-02, 2.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 164 1.471430 7 C s 163 -1.327834 7 C s 83 -1.149571 4 C s 82 1.039981 4 C s 218 1.008490 9 C s 217 -0.911499 9 C s 168 -0.769305 7 C s 145 -0.716268 6 C s 95 0.708785 4 C s 149 -0.653342 6 C s Vector 413 Occ=0.000000D+00 E= 2.430747D+01 MO Center= 7.6D-01, 3.5D-01, 3.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 -1.350536 9 C s 164 1.315972 7 C s 217 1.221977 9 C s 163 -1.188052 7 C s 83 0.939865 4 C s 82 -0.849997 4 C s 137 -0.717982 6 C s 136 0.650347 6 C s 172 0.644694 7 C s 227 -0.606657 9 C px Vector 414 Occ=0.000000D+00 E= 2.433758D+01 MO Center= 1.4D+00, -1.1D+00, 1.0D-01, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 1.748397 5 C s 109 -1.580597 5 C s 137 -1.256493 6 C s 136 1.136946 6 C s 114 -0.773589 5 C s 120 0.686871 5 C py 149 0.611601 6 C s 83 -0.602137 4 C s 146 0.600257 6 C px 82 0.545204 4 C s Vector 415 Occ=0.000000D+00 E= 2.452112D+01 MO Center= 3.8D-01, -1.6D-01, -3.4D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 326 1.376897 13 C s 149 1.262977 6 C s 325 -1.232597 13 C s 95 -1.132402 4 C s 137 -0.989665 6 C s 118 -0.928269 5 C s 218 0.910833 9 C s 136 0.886972 6 C s 83 0.869902 4 C s 217 -0.816576 9 C s Vector 416 Occ=0.000000D+00 E= 3.583309D+01 MO Center= -6.1D-01, 2.1D+00, 7.4D-01, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 245 -2.287381 10 N s 244 2.136358 10 N s 257 -0.910835 10 N s 228 0.766176 9 C py 227 -0.741094 9 C px 172 0.692078 7 C s 149 0.624400 6 C s 249 0.617423 10 N s 95 -0.532947 4 C s 253 -0.500824 10 N s Vector 417 Occ=0.000000D+00 E= 3.585185D+01 MO Center= -7.2D-01, -2.4D+00, -6.8D-01, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 -2.288422 2 N s 28 2.136526 2 N s 41 -0.946995 2 N s 93 -0.825909 4 C py 118 0.718424 5 C s 33 0.628868 2 N s 149 0.588012 6 C s 91 0.561904 4 C s 37 -0.516973 2 N s 95 -0.505637 4 C s Vector 418 Occ=0.000000D+00 E= 5.023753D+01 MO Center= -9.4D-01, 1.9D+00, 5.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.856686 10 N s 272 1.594825 11 O s 271 -1.527440 11 O s 299 1.427601 12 O s 298 -1.367378 12 O s 284 -0.857069 11 O s 311 -0.609590 12 O s 56 0.601969 3 O s 55 -0.576632 3 O s 41 0.565032 2 N s Vector 419 Occ=0.000000D+00 E= 5.025372D+01 MO Center= -9.7D-01, -2.3D+00, -6.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.945984 2 N s 2 1.579767 1 O s 56 1.543418 3 O s 1 -1.512797 1 O s 55 -1.477874 3 O s 14 -0.824432 1 O s 257 -0.788122 10 N s 68 -0.707099 3 O s 299 -0.620936 12 O s 298 0.594507 12 O s Vector 420 Occ=0.000000D+00 E= 5.027553D+01 MO Center= 1.8D+00, 1.9D+00, 1.0D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 -2.220155 8 O s 190 2.121789 8 O s 199 -1.023522 8 O s 145 0.830026 6 C s 174 0.803189 7 C py 118 -0.789770 5 C s 173 0.686955 7 C px 334 -0.665239 13 C s 272 -0.646318 11 O s 271 0.618441 11 O s Vector 421 Occ=0.000000D+00 E= 5.033081D+01 MO Center= -5.4D-01, 1.1D+00, -6.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 353 -1.874548 14 O s 352 1.792168 14 O s 299 -1.165067 12 O s 298 1.113450 12 O s 361 -0.779286 14 O s 191 -0.554378 8 O s 190 0.529131 8 O s 311 0.513738 12 O s 272 0.503805 11 O s 271 -0.481456 11 O s Vector 422 Occ=0.000000D+00 E= 5.034970D+01 MO Center= -9.0D-01, 1.9D+00, 6.7D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 272 -1.442705 11 O s 271 1.378061 11 O s 299 1.304949 12 O s 353 -1.273480 14 O s 298 -1.246568 12 O s 352 1.216972 14 O s 334 0.594670 13 C s 280 -0.587974 11 O s 361 -0.553820 14 O s 311 -0.535587 12 O s Vector 423 Occ=0.000000D+00 E= 5.035467D+01 MO Center= -1.0D+00, -2.9D+00, -8.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.658635 3 O s 2 -1.639466 1 O s 55 -1.584388 3 O s 1 1.566198 1 O s 64 0.686323 3 O s 10 -0.670804 1 O s 14 0.657286 1 O s 38 0.637397 2 N px 68 -0.632441 3 O s 92 -0.521621 4 C px center of mass -------------- x = -0.03209066 y = 0.01606059 z = 0.00351551 moments of inertia (a.u.) ------------------ 3494.278057325384 -196.039359205187 -417.861876016349 -196.039359205187 1828.325935045359 -890.459065666890 -417.861876016349 -890.459065666890 4059.334070304080 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -52.000000 -52.000000 103.000000 1 1 0 0 1.980717 0.345879 0.345879 1.288958 1 0 1 0 0.345331 -0.441457 -0.441457 1.228244 1 0 0 1 0.596179 0.022481 0.022481 0.551216 2 2 0 0 -62.654693 -354.310228 -354.310228 645.965762 2 1 1 0 -1.717936 -47.476906 -47.476906 93.235876 2 1 0 1 0.419423 -111.934597 -111.934597 224.288617 2 0 2 0 -93.567285 -771.415013 -771.415013 1449.262740 2 0 1 1 -11.675614 -228.515870 -228.515870 445.356127 2 0 0 2 -68.586041 -197.112822 -197.112822 325.639604 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 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: 428 number of shells: 184 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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: 911 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=pbe0 formula=C6H5N2O6 charge=-1 mult=1 charge = -1.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.230459 -6.731849 -1.617585 0.003797 0.004134 -0.000106 2 N -1.362407 -4.701841 -1.331849 0.001100 -0.000698 -0.000142 3 O -3.677017 -4.496444 -1.548882 -0.000619 0.003143 0.001912 4 C 0.027079 -2.547722 -0.714961 -0.006782 -0.007706 -0.004976 5 C 2.516402 -2.805193 -0.005988 0.002821 0.000636 0.004749 6 C 3.927326 -0.759170 0.828349 -0.001066 -0.005600 -0.001213 7 C 2.748355 1.593754 1.223530 0.002054 0.004444 0.002038 8 O 4.088198 3.540997 2.186179 0.002062 0.000009 0.000386 9 C 0.235819 1.926866 0.592174 0.004911 0.002816 -0.008973 10 N -1.149230 4.035666 1.437090 -0.008442 0.002355 0.003699 11 O -3.146128 4.508266 0.300373 0.005360 0.000599 -0.000070 12 O -0.395202 5.327876 3.224388 0.003155 -0.000147 0.003319 13 C -1.241464 -0.041153 -0.832975 0.001611 -0.006045 -0.001196 14 O -1.580403 0.661362 -3.435726 -0.003941 0.006166 0.001810 15 H 3.299365 -4.695735 -0.129761 -0.002012 -0.002862 -0.001080 16 H 5.926758 -0.919866 1.247094 -0.000021 0.002394 0.000137 17 H 5.706068 2.886551 2.621960 -0.008140 0.001714 -0.001650 18 H -3.126146 -0.146214 0.010694 -0.000452 0.001881 0.000246 19 H -2.688650 2.080770 -3.346203 0.004603 -0.007234 0.001110 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.02 | 23.35 | ---------------------------------------- | WALL | 0.02 | 26.35 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 4 -791.76373149 -3.2D-03 0.00847 0.00229 0.07112 0.27797 756.7 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 1.23921 -0.00173 2 Stretch 2 3 1.23500 0.00071 3 Stretch 2 4 1.39521 -0.00802 4 Stretch 4 5 1.37644 0.00152 5 Stretch 4 13 1.48792 0.00046 6 Stretch 5 6 1.38732 0.00126 7 Stretch 5 15 1.08481 0.00194 8 Stretch 6 7 1.40829 0.00426 9 Stretch 6 16 1.08435 -0.00018 10 Stretch 7 8 1.35056 -0.00235 11 Stretch 7 9 1.38220 -0.00484 12 Stretch 8 17 0.95189 -0.00835 13 Stretch 9 10 1.40798 0.00439 14 Stretch 9 13 1.50481 0.00362 15 Stretch 10 11 1.24138 -0.00441 16 Stretch 10 12 1.23343 0.00348 17 Stretch 13 14 1.43784 -0.00316 18 Stretch 13 18 1.09411 0.00042 19 Stretch 14 19 0.95413 -0.00847 20 Bend 1 2 3 122.97956 0.00354 21 Bend 1 2 4 118.81979 -0.00285 22 Bend 2 4 5 119.16083 -0.00073 23 Bend 2 4 13 118.73474 0.00137 24 Bend 3 2 4 118.19819 -0.00070 25 Bend 4 5 6 121.63791 -0.00097 26 Bend 4 5 15 116.12631 -0.00120 27 Bend 4 13 9 111.19484 0.00078 28 Bend 4 13 14 109.08505 0.00034 29 Bend 4 13 18 110.41539 -0.00003 30 Bend 5 4 13 122.10360 -0.00065 31 Bend 5 6 7 119.92369 0.00001 32 Bend 5 6 16 121.93545 0.00127 33 Bend 6 5 15 122.23507 0.00217 34 Bend 6 7 8 119.86828 0.00326 35 Bend 6 7 9 120.19912 0.00042 36 Bend 7 6 16 118.11596 -0.00127 37 Bend 7 8 17 106.61653 -0.00119 38 Bend 7 9 10 121.67249 -0.00482 39 Bend 7 9 13 122.18115 0.00054 40 Bend 8 7 9 119.92474 -0.00367 41 Bend 9 10 11 116.67445 0.00087 42 Bend 9 10 12 120.96425 -0.00223 43 Bend 9 13 14 111.46529 -0.00071 44 Bend 9 13 18 107.71075 -0.00033 45 Bend 10 9 13 115.92752 0.00419 46 Bend 11 10 12 122.36107 0.00137 47 Bend 13 14 19 103.45329 -0.00151 48 Bend 14 13 18 106.87614 -0.00009 49 Torsion 1 2 4 5 -11.38435 -0.00086 50 Torsion 1 2 4 13 168.94095 -0.00061 51 Torsion 2 4 5 6 -174.56019 -0.00010 52 Torsion 2 4 5 15 5.13894 0.00003 53 Torsion 2 4 13 9 163.20235 0.00035 54 Torsion 2 4 13 14 -73.46636 0.00021 55 Torsion 2 4 13 18 43.69865 0.00029 56 Torsion 3 2 4 5 168.06186 -0.00083 57 Torsion 3 2 4 13 -11.61284 -0.00059 58 Torsion 4 5 6 7 6.80429 -0.00001 59 Torsion 4 5 6 16 -175.04538 0.00015 60 Torsion 4 13 9 7 18.02919 -0.00014 61 Torsion 4 13 9 10 -156.67692 0.00119 62 Torsion 4 13 14 19 168.58883 -0.00044 63 Torsion 5 4 13 9 -16.46230 0.00061 64 Torsion 5 4 13 14 106.86900 0.00047 65 Torsion 5 4 13 18 -135.96599 0.00054 66 Torsion 5 6 7 8 175.84438 -0.00003 67 Torsion 5 6 7 9 -5.17559 0.00014 68 Torsion 6 5 4 13 5.10307 -0.00035 69 Torsion 6 7 8 17 -5.90216 -0.00028 70 Torsion 6 7 9 10 166.22409 -0.00076 71 Torsion 6 7 9 13 -8.18074 0.00015 72 Torsion 7 6 5 15 -172.87636 -0.00013 73 Torsion 7 9 10 11 162.66465 -0.00120 74 Torsion 7 9 10 12 -17.50610 0.00018 75 Torsion 7 9 13 14 -103.92941 -0.00062 76 Torsion 7 9 13 18 139.13226 0.00008 77 Torsion 8 7 6 16 -2.37592 -0.00022 78 Torsion 8 7 9 10 -14.79645 -0.00052 79 Torsion 8 7 9 13 170.79872 0.00039 80 Torsion 9 7 6 16 176.60411 -0.00005 81 Torsion 9 7 8 17 175.11498 -0.00049 82 Torsion 9 13 14 19 -68.24095 0.00030 83 Torsion 10 9 13 14 81.36448 0.00071 84 Torsion 10 9 13 18 -35.57384 0.00141 85 Torsion 11 10 9 13 -22.59996 -0.00221 86 Torsion 12 10 9 13 157.22929 -0.00083 87 Torsion 13 4 5 15 -175.19780 -0.00023 88 Torsion 15 5 6 16 5.27397 0.00002 89 Torsion 18 13 14 19 49.20317 -0.00054 Restricting large step in mode 1 eval= 4.2D-03 step= 6.8D-01 new= 3.0D-01 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 27 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 27 5s4p2d O 6-311++G(2d,2p) 11 27 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 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: 428 number of shells: 184 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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: 911 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 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 9.56921E-07 Largest S eigenvalue : 8.73657E-06 !! The overlap matrix has 5 vectors deemed linearly dependent with eigenvalues: 9.57D-07 1.91D-06 2.03D-06 7.62D-06 8.74D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Time after variat. SCF: 759.6 Time prior to 1st pass: 759.7 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62248746 Stack Space remaining (MW): 62.26 62256420 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -791.7582935498 -1.72D+03 9.29D-04 4.01D-02 767.4 d= 0,ls=0.0,diis 2 -791.7653519526 -7.06D-03 1.74D-04 1.16D-03 775.1 d= 0,ls=0.0,diis 3 -791.7652796005 7.24D-05 9.28D-05 2.44D-03 782.6 d= 0,ls=0.0,diis 4 -791.7655066293 -2.27D-04 2.93D-05 1.99D-04 790.2 d= 0,ls=0.0,diis 5 -791.7655199323 -1.33D-05 1.53D-05 6.02D-05 797.9 d= 0,ls=0.0,diis 6 -791.7655261748 -6.24D-06 4.32D-06 1.63D-06 805.7 d= 0,ls=0.0,diis 7 -791.7655263228 -1.48D-07 1.78D-06 7.72D-07 813.4 Total DFT energy = -791.765526322815 One electron energy = -2944.056964971946 Coulomb energy = 1322.729355634328 Exchange-Corr. energy = -99.190788396512 Nuclear repulsion energy = 928.752871411315 Numeric. integr. density = 103.999975723005 Total iterative time = 53.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.913743D+01 MO Center= 2.2D+00, 1.9D+00, 1.2D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.551688 8 O s 191 0.469512 8 O s Vector 2 Occ=2.000000D+00 E=-1.908096D+01 MO Center= -1.7D+00, 2.3D+00, 1.5D-01, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.551645 11 O s 272 0.469563 11 O s Vector 3 Occ=2.000000D+00 E=-1.907984D+01 MO Center= -2.3D-01, 2.9D+00, 1.6D+00, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.551644 12 O s 299 0.469560 12 O s 257 -0.028519 10 N s Vector 4 Occ=2.000000D+00 E=-1.907666D+01 MO Center= -1.9D+00, -2.4D+00, -8.3D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.551671 3 O s 56 0.469585 3 O s 41 -0.025621 2 N s Vector 5 Occ=2.000000D+00 E=-1.907330D+01 MO Center= -1.4D-01, -3.6D+00, -8.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.551673 1 O s 2 0.469583 1 O s 41 -0.026580 2 N s Vector 6 Occ=2.000000D+00 E=-1.906406D+01 MO Center= -8.3D-01, 3.6D-01, -1.8D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 0.551692 14 O s 353 0.469534 14 O s Vector 7 Occ=2.000000D+00 E=-1.446774D+01 MO Center= -6.2D-01, 2.1D+00, 7.5D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 0.557911 10 N s 245 0.465542 10 N s Vector 8 Occ=2.000000D+00 E=-1.446253D+01 MO Center= -7.3D-01, -2.5D+00, -7.0D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.557911 2 N s 29 0.465540 2 N s Vector 9 Occ=2.000000D+00 E=-1.018920D+01 MO Center= 1.5D+00, 8.4D-01, 6.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.563367 7 C s 164 0.463065 7 C s 95 -0.027514 4 C s 149 0.025656 6 C s Vector 10 Occ=2.000000D+00 E=-1.015568D+01 MO Center= -6.6D-01, -1.8D-02, -4.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 0.563481 13 C s 326 0.463012 13 C s Vector 11 Occ=2.000000D+00 E=-1.012698D+01 MO Center= 1.2D-01, 1.0D+00, 3.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 0.563278 9 C s 218 0.463047 9 C s Vector 12 Occ=2.000000D+00 E=-1.012349D+01 MO Center= 4.3D-02, -1.3D+00, -3.6D-01, r^2= 6.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 0.557985 4 C s 83 0.458754 4 C s 109 0.076877 5 C s 110 0.063331 5 C s Vector 13 Occ=2.000000D+00 E=-1.012092D+01 MO Center= 1.3D+00, -1.5D+00, -2.0D-02, r^2= 6.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 0.557895 5 C s 110 0.458712 5 C s 82 -0.077015 4 C s 83 -0.063222 4 C s Vector 14 Occ=2.000000D+00 E=-1.010207D+01 MO Center= 2.1D+00, -4.0D-01, 4.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 0.563166 6 C s 137 0.463028 6 C s 149 0.029889 6 C s 95 -0.028323 4 C s Vector 15 Occ=2.000000D+00 E=-1.107937D+00 MO Center= -7.7D-01, 2.3D+00, 8.2D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.402833 10 N s 303 0.263194 12 O s 276 0.256439 11 O s 257 0.212063 10 N s 307 0.201686 12 O s 280 0.193040 11 O s 253 0.162801 10 N s 245 -0.144112 10 N s 284 -0.100857 11 O s 311 -0.097994 12 O s Vector 16 Occ=2.000000D+00 E=-1.102826D+00 MO Center= -8.9D-01, -2.7D+00, -7.6D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.403855 2 N s 60 0.265832 3 O s 6 0.254849 1 O s 41 0.214828 2 N s 64 0.199630 3 O s 10 0.194844 1 O s 37 0.157296 2 N s 29 -0.144422 2 N s 14 -0.101801 1 O s 68 -0.099448 3 O s Vector 17 Occ=2.000000D+00 E=-1.002661D+00 MO Center= 2.1D+00, 1.6D+00, 1.1D+00, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 0.502526 8 O s 199 0.421543 8 O s 191 -0.176516 8 O s 168 0.173944 7 C s 190 -0.109687 8 O s 399 0.088570 17 H s 173 -0.087335 7 C px 226 -0.083682 9 C s 197 -0.080394 8 O py 174 -0.079699 7 C py Vector 18 Occ=2.000000D+00 E=-9.291377D-01 MO Center= -8.2D-01, 1.8D+00, 3.1D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 303 -0.318236 12 O s 276 0.302946 11 O s 307 -0.272346 12 O s 280 0.263274 11 O s 357 0.220185 14 O s 361 0.188246 14 O s 252 -0.126250 10 N pz 250 -0.116669 10 N px 299 0.111472 12 O s 272 -0.106406 11 O s Vector 19 Occ=2.000000D+00 E=-9.220164D-01 MO Center= -8.9D-01, -2.3D+00, -6.8D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.342350 1 O s 60 -0.330255 3 O s 10 0.297476 1 O s 64 -0.286946 3 O s 34 0.161980 2 N px 2 -0.120143 1 O s 56 0.115753 3 O s 30 0.109740 2 N px 35 -0.109854 2 N py 14 -0.109069 1 O s Vector 20 Occ=2.000000D+00 E=-9.134032D-01 MO Center= -8.9D-01, 4.4D-01, -1.1D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 357 0.433266 14 O s 361 0.366555 14 O s 276 -0.162225 11 O s 353 -0.152376 14 O s 330 0.146576 13 C s 280 -0.138556 11 O s 303 0.132388 12 O s 60 -0.121296 3 O s 307 0.115946 12 O s 64 -0.105586 3 O s Vector 21 Occ=2.000000D+00 E=-7.689462D-01 MO Center= 5.4D-01, -2.8D-01, 3.6D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.216808 4 C s 114 0.210286 5 C s 222 0.197502 9 C s 95 0.184700 4 C s 141 0.175161 6 C s 168 0.165802 7 C s 41 -0.159303 2 N s 149 -0.159574 6 C s 91 0.153014 4 C s 226 0.144905 9 C s Vector 22 Occ=2.000000D+00 E=-7.170545D-01 MO Center= -3.8D-03, 1.1D-01, 1.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 222 0.263875 9 C s 257 -0.235009 10 N s 87 -0.217879 4 C s 41 0.189256 2 N s 114 -0.151032 5 C s 226 0.151534 9 C s 253 0.141085 10 N s 280 -0.126568 11 O s 276 -0.125821 11 O s 168 0.125005 7 C s Vector 23 Occ=2.000000D+00 E=-6.781095D-01 MO Center= 6.9D-01, -4.6D-01, 9.6D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.281538 6 C s 145 0.159463 6 C s 87 -0.154219 4 C s 168 0.147001 7 C s 37 -0.136035 2 N s 41 0.136674 2 N s 114 0.136160 5 C s 33 -0.115065 2 N s 60 0.112909 3 O s 137 -0.111837 6 C s Vector 24 Occ=2.000000D+00 E=-5.909274D-01 MO Center= 5.3D-01, 4.2D-01, 3.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 0.244468 5 C s 168 -0.223424 7 C s 249 0.196715 10 N s 253 0.191942 10 N s 330 -0.154538 13 C s 118 0.148649 5 C s 280 -0.145262 11 O s 276 -0.142724 11 O s 172 -0.141407 7 C s 307 -0.132417 12 O s Vector 25 Occ=2.000000D+00 E=-5.872173D-01 MO Center= -1.4D-02, -3.4D-01, -1.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.282222 13 C s 37 -0.192265 2 N s 33 -0.188644 2 N s 168 -0.181070 7 C s 334 0.166714 13 C s 10 0.145654 1 O s 6 0.140615 1 O s 172 -0.130556 7 C s 89 0.129138 4 C py 64 0.122614 3 O s Vector 26 Occ=2.000000D+00 E=-5.301307D-01 MO Center= 1.2D+00, -8.2D-02, 3.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.227587 6 C s 145 0.211595 6 C s 149 -0.186367 6 C s 114 -0.182374 5 C s 95 0.173965 4 C s 118 -0.156334 5 C s 196 0.137779 8 O px 33 0.124849 2 N s 170 -0.123498 7 C py 64 -0.117116 3 O s Vector 27 Occ=2.000000D+00 E=-4.707019D-01 MO Center= 5.8D-01, 7.6D-01, 3.6D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 0.180043 8 O px 222 0.168228 9 C s 226 0.154660 9 C s 249 -0.150453 10 N s 253 -0.148224 10 N s 280 0.143718 11 O s 307 0.139722 12 O s 10 -0.129064 1 O s 169 -0.126187 7 C px 303 0.125810 12 O s Vector 28 Occ=2.000000D+00 E=-4.563315D-01 MO Center= 3.0D-01, 7.7D-01, 4.5D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.200902 12 O s 303 0.169571 12 O s 249 -0.161356 10 N s 280 0.148984 11 O s 253 -0.138216 10 N s 276 0.126876 11 O s 334 0.122917 13 C s 196 -0.122239 8 O px 91 -0.115354 4 C s 87 -0.112644 4 C s Vector 29 Occ=2.000000D+00 E=-4.356729D-01 MO Center= -6.1D-01, -1.4D+00, -4.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.363616 6 C s 95 -0.326882 4 C s 64 0.235619 3 O s 10 0.211150 1 O s 60 0.199682 3 O s 6 0.176418 1 O s 33 -0.175824 2 N s 37 -0.158254 2 N s 61 -0.143908 3 O px 35 0.125452 2 N py Vector 30 Occ=2.000000D+00 E=-4.174645D-01 MO Center= -2.8D-01, 1.9D-01, -5.1D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.140203 10 N px 280 0.117917 11 O s 340 -0.116667 13 C py 10 0.115934 1 O s 36 -0.108207 2 N pz 35 0.105655 2 N py 252 -0.105947 10 N pz 276 0.097821 11 O s 6 0.096517 1 O s 333 -0.092493 13 C pz Vector 31 Occ=2.000000D+00 E=-4.022103D-01 MO Center= 5.1D-02, 6.8D-01, 4.5D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.243533 4 C s 149 -0.234687 6 C s 252 -0.197250 10 N pz 307 0.182139 12 O s 303 0.148286 12 O s 169 0.127240 7 C px 248 -0.125297 10 N pz 305 0.124808 12 O py 10 -0.122167 1 O s 115 -0.106636 5 C px Vector 32 Occ=2.000000D+00 E=-4.014459D-01 MO Center= -6.3D-01, -2.9D-01, -4.3D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.227404 2 N pz 251 0.168058 10 N py 32 0.144106 2 N pz 40 0.138210 2 N pz 252 -0.129856 10 N pz 63 0.120381 3 O pz 9 0.110832 1 O pz 247 0.106507 10 N py 277 0.101992 11 O px 280 -0.092532 11 O s Vector 33 Occ=2.000000D+00 E=-3.940509D-01 MO Center= -3.7D-01, -2.3D-01, -1.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.178797 11 O s 250 0.165349 10 N px 276 0.133559 11 O s 87 0.129836 4 C s 64 -0.120713 3 O s 34 -0.118227 2 N px 332 -0.111540 13 C py 380 -0.110066 15 H s 246 0.106064 10 N px 279 -0.104980 11 O pz Vector 34 Occ=2.000000D+00 E=-3.843447D-01 MO Center= -6.6D-01, -1.8D-01, -1.6D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.222509 6 C s 95 -0.195338 4 C s 10 0.184349 1 O s 280 -0.173141 11 O s 307 0.169698 12 O s 64 -0.147417 3 O s 6 0.139496 1 O s 276 -0.128034 11 O s 8 -0.124340 1 O py 277 0.124952 11 O px Vector 35 Occ=2.000000D+00 E=-3.768288D-01 MO Center= -7.8D-01, 2.0D-01, -4.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.160673 2 N pz 307 0.151913 12 O s 359 -0.145338 14 O py 361 0.138274 14 O s 306 0.136562 12 O pz 251 -0.134460 10 N py 358 0.134941 14 O px 420 -0.128781 19 H s 333 -0.123842 13 C pz 334 -0.111893 13 C s Vector 36 Occ=2.000000D+00 E=-3.659010D-01 MO Center= 3.1D-01, -1.1D+00, -9.8D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.199714 3 O s 61 -0.172659 3 O px 34 0.164612 2 N px 199 0.153891 8 O s 116 0.149202 5 C py 197 0.143912 8 O py 60 0.137563 3 O s 380 -0.133654 15 H s 10 -0.129478 1 O s 149 0.126878 6 C s Vector 37 Occ=2.000000D+00 E=-3.403930D-01 MO Center= 8.4D-01, 1.5D-01, 9.5D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 142 0.187463 6 C px 331 0.175092 13 C px 390 0.166929 16 H s 138 0.129190 6 C px 327 0.115104 13 C px 389 0.115552 16 H s 41 0.102547 2 N s 198 -0.101221 8 O pz 410 -0.099967 18 H s 168 -0.098431 7 C s Vector 38 Occ=2.000000D+00 E=-3.276554D-01 MO Center= 1.1D+00, 4.8D-01, 3.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.180148 8 O pz 149 0.166102 6 C s 95 -0.158308 4 C s 202 0.155890 8 O pz 171 0.127272 7 C pz 194 0.120083 8 O pz 332 -0.118125 13 C py 142 0.113988 6 C px 197 -0.112257 8 O py 199 -0.106271 8 O s Vector 39 Occ=2.000000D+00 E=-3.105947D-01 MO Center= 8.5D-01, 6.7D-01, 3.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.376445 6 C s 95 0.351388 4 C s 198 -0.198617 8 O pz 202 -0.175878 8 O pz 171 -0.144167 7 C pz 332 -0.140600 13 C py 196 0.135551 8 O px 194 -0.132449 8 O pz 233 0.130144 9 C pz 200 0.112535 8 O px Vector 40 Occ=2.000000D+00 E=-2.937689D-01 MO Center= 1.3D+00, 3.3D-01, 3.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 197 0.230588 8 O py 201 0.178657 8 O py 199 0.162377 8 O s 193 0.156187 8 O py 115 -0.152051 5 C px 149 0.133161 6 C s 95 -0.128950 4 C s 88 0.114858 4 C px 143 0.114094 6 C py 111 -0.105689 5 C px Vector 41 Occ=2.000000D+00 E=-2.684727D-01 MO Center= 8.3D-01, 1.8D-01, -1.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.285837 6 C s 95 0.268749 4 C s 360 0.177535 14 O pz 197 -0.153498 8 O py 364 0.148879 14 O pz 170 0.142073 7 C py 361 -0.140387 14 O s 199 -0.135632 8 O s 116 0.130479 5 C py 201 -0.124922 8 O py Vector 42 Occ=2.000000D+00 E=-2.391014D-01 MO Center= -2.3D-01, -1.7D-02, -6.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 361 0.209456 14 O s 95 -0.185952 4 C s 149 0.178618 6 C s 359 -0.167235 14 O py 360 -0.145333 14 O pz 363 -0.137650 14 O py 357 0.136952 14 O s 420 -0.127216 19 H s 364 -0.124833 14 O pz 355 -0.115140 14 O py Vector 43 Occ=2.000000D+00 E=-2.148785D-01 MO Center= 1.0D+00, -5.0D-01, 6.0D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.211906 5 C pz 144 0.177096 6 C pz 198 -0.161384 8 O pz 121 0.155408 5 C pz 202 -0.147911 8 O pz 148 0.137003 6 C pz 113 0.132613 5 C pz 149 -0.123724 6 C s 90 0.119250 4 C pz 140 0.111828 6 C pz Vector 44 Occ=2.000000D+00 E=-1.851071D-01 MO Center= -8.7D-01, 1.9D+00, 3.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 0.347494 10 N s 278 0.262709 11 O py 282 0.247773 11 O py 274 0.180321 11 O py 284 -0.169985 11 O s 304 -0.160972 12 O px 308 -0.155095 12 O px 305 0.149557 12 O py 309 0.126760 12 O py 358 -0.127364 14 O px Vector 45 Occ=2.000000D+00 E=-1.817962D-01 MO Center= -9.0D-01, -1.1D+00, -3.0D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.292441 2 N s 62 -0.202156 3 O py 66 -0.192388 3 O py 7 -0.161518 1 O px 11 -0.160619 1 O px 8 -0.151124 1 O py 58 -0.138811 3 O py 12 -0.127137 1 O py 306 -0.118883 12 O pz 278 -0.112794 11 O py Vector 46 Occ=2.000000D+00 E=-1.782429D-01 MO Center= -9.0D-01, 8.4D-01, 2.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.242370 4 C s 149 -0.233896 6 C s 279 -0.198358 11 O pz 283 -0.182754 11 O pz 306 0.155429 12 O pz 305 -0.144444 12 O py 310 0.142265 12 O pz 257 -0.141397 10 N s 275 -0.133885 11 O pz 304 -0.133322 12 O px Vector 47 Occ=2.000000D+00 E=-1.763187D-01 MO Center= -9.9D-01, -2.3D+00, -7.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 -0.282283 3 O pz 149 0.269928 6 C s 9 0.259126 1 O pz 67 -0.257108 3 O pz 95 -0.243736 4 C s 13 0.237661 1 O pz 59 -0.189999 3 O pz 41 0.178639 2 N s 5 0.174033 1 O pz 231 -0.126622 9 C px Vector 48 Occ=2.000000D+00 E=-1.631298D-01 MO Center= -8.9D-01, -3.2D-01, -9.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 0.234008 14 O px 362 0.217202 14 O px 62 0.183337 3 O py 359 0.181903 14 O py 363 0.175778 14 O py 66 0.165311 3 O py 354 0.158151 14 O px 149 0.145568 6 C s 95 -0.137070 4 C s 58 0.123697 3 O py Vector 49 Occ=2.000000D+00 E=-1.604565D-01 MO Center= -7.4D-01, 1.9D+00, 7.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 0.291632 12 O px 308 0.264654 12 O px 278 0.201280 11 O py 282 0.198603 11 O py 300 0.198581 12 O px 279 0.155488 11 O pz 309 -0.146747 12 O py 283 0.140389 11 O pz 305 -0.140539 12 O py 274 0.135620 11 O py Vector 50 Occ=2.000000D+00 E=-1.524220D-01 MO Center= -8.2D-01, -1.8D+00, -7.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.358708 6 C s 95 -0.314492 4 C s 7 0.261755 1 O px 62 -0.244665 3 O py 11 0.241406 1 O px 66 -0.233471 3 O py 3 0.179000 1 O px 58 -0.166411 3 O py 358 0.136879 14 O px 362 0.135323 14 O px Vector 51 Occ=2.000000D+00 E=-1.343423D-01 MO Center= 4.7D-01, 3.0D-01, 1.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 0.200527 9 C pz 198 -0.161248 8 O pz 202 -0.154571 8 O pz 171 0.153052 7 C pz 257 -0.152358 10 N s 90 -0.148256 4 C pz 175 0.138068 7 C pz 229 0.129951 9 C pz 221 0.125764 9 C pz 117 -0.121407 5 C pz Vector 52 Occ=2.000000D+00 E=-7.769960D-02 MO Center= 3.8D-01, -3.0D-01, 4.1D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 148 -0.217897 6 C pz 144 -0.205414 6 C pz 94 0.203955 4 C pz 90 0.200415 4 C pz 95 0.166460 4 C s 225 0.161269 9 C pz 149 -0.158809 6 C s 229 0.147489 9 C pz 152 -0.133000 6 C pz 140 -0.131420 6 C pz Vector 53 Occ=0.000000D+00 E= 4.697136D-02 MO Center= 7.7D-03, -1.2D-01, 1.7D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.243513 5 C pz 175 -0.217162 7 C pz 260 0.218121 10 N pz 40 -0.201624 2 N pz 121 0.198586 5 C pz 341 0.199106 13 C pz 233 -0.192308 9 C pz 95 -0.183995 4 C s 36 -0.180707 2 N pz 149 0.181521 6 C s Vector 54 Occ=0.000000D+00 E= 8.087371D-02 MO Center= 4.3D+00, 4.9D-01, 1.4D+00, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 -3.902564 16 H s 95 3.571503 4 C s 150 3.481143 6 C px 149 -1.943239 6 C s 231 1.651367 9 C px 402 -1.340866 17 H s 96 1.318017 4 C px 230 1.248625 9 C s 176 1.136359 7 C s 257 0.846026 10 N s Vector 55 Occ=0.000000D+00 E= 8.989133D-02 MO Center= -1.9D-01, -1.6D-01, 1.2D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.246187 6 C s 392 -0.909474 16 H s 95 -0.714685 4 C s 340 -0.684842 13 C py 150 0.494871 6 C px 152 0.474434 6 C pz 422 0.461575 19 H s 177 -0.455840 7 C px 412 -0.418555 18 H s 233 -0.359207 9 C pz Vector 56 Occ=0.000000D+00 E= 1.106034D-01 MO Center= 3.5D+00, -1.4D+00, 7.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 4.005575 15 H s 392 3.609428 16 H s 124 3.164621 5 C py 149 -2.741096 6 C s 402 -2.506191 17 H s 150 -2.486331 6 C px 177 2.356550 7 C px 122 -1.706081 5 C s 340 1.510818 13 C py 178 1.282566 7 C py Vector 57 Occ=0.000000D+00 E= 1.255455D-01 MO Center= -1.7D+00, 8.3D-01, -9.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 3.723469 18 H s 392 -2.795177 16 H s 339 2.665456 13 C px 422 2.188680 19 H s 95 -2.022647 4 C s 150 2.028178 6 C px 338 -2.013623 13 C s 340 -1.777653 13 C py 233 1.407647 9 C pz 365 1.391862 14 O s Vector 58 Occ=0.000000D+00 E= 1.373607D-01 MO Center= 1.6D+00, -6.9D-01, -4.5D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 6.858114 16 H s 382 -5.928664 15 H s 150 -4.475406 6 C px 124 -4.370487 5 C py 123 2.386194 5 C px 149 -2.209617 6 C s 402 -2.046368 17 H s 422 1.940252 19 H s 412 -1.929244 18 H s 340 -1.892220 13 C py Vector 59 Occ=0.000000D+00 E= 1.466489D-01 MO Center= -4.2D-02, -6.2D-01, 6.3D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 -5.492600 18 H s 382 5.081040 15 H s 392 -3.967774 16 H s 339 -3.835794 13 C px 124 3.414544 5 C py 150 2.405535 6 C px 341 2.214458 13 C pz 123 -1.863059 5 C px 402 1.753580 17 H s 177 -1.668848 7 C px Vector 60 Occ=0.000000D+00 E= 1.648324D-01 MO Center= 9.0D-01, 6.6D-01, -1.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.819569 10 N s 231 4.766523 9 C px 150 4.388769 6 C px 392 -3.617539 16 H s 177 -3.127635 7 C px 41 2.982134 2 N s 96 2.654218 4 C px 402 2.543028 17 H s 149 -2.457648 6 C s 232 -2.303403 9 C py Vector 61 Occ=0.000000D+00 E= 1.716348D-01 MO Center= 1.0D-01, -3.9D-01, 3.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 231 -4.665581 9 C px 149 4.529109 6 C s 257 -4.414258 10 N s 150 -3.302018 6 C px 178 2.579613 7 C py 338 2.382294 13 C s 392 2.342433 16 H s 95 -2.273781 4 C s 412 -2.170250 18 H s 177 1.637684 7 C px Vector 62 Occ=0.000000D+00 E= 1.744009D-01 MO Center= 9.6D-01, -7.0D-02, -3.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.548370 4 C py 41 3.128483 2 N s 232 2.202717 9 C py 340 -1.969703 13 C py 341 1.548171 13 C pz 422 1.444832 19 H s 233 -1.345780 9 C pz 152 1.149744 6 C pz 14 -1.118573 1 O s 43 -1.046983 2 N py Vector 63 Occ=0.000000D+00 E= 1.800198D-01 MO Center= 1.3D+00, 3.9D-01, 8.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 4.190850 2 N s 232 3.783524 9 C py 97 2.437286 4 C py 150 -2.421076 6 C px 177 -2.164371 7 C px 203 2.146538 8 O s 402 2.150487 17 H s 257 -2.007977 10 N s 95 -1.970260 4 C s 338 -1.910104 13 C s Vector 64 Occ=0.000000D+00 E= 1.847814D-01 MO Center= 2.6D+00, -1.3D-01, 5.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 21.233629 4 C s 149 -21.321625 6 C s 150 10.927253 6 C px 392 -7.847204 16 H s 231 7.561754 9 C px 96 7.464987 4 C px 97 7.169589 4 C py 41 5.833006 2 N s 177 4.860579 7 C px 230 4.807984 9 C s Vector 65 Occ=0.000000D+00 E= 1.999076D-01 MO Center= 1.1D+00, -9.9D-01, -1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.424385 6 C s 95 -2.583195 4 C s 41 -1.878111 2 N s 125 -1.772019 5 C pz 97 -1.738969 4 C py 177 -1.745341 7 C px 232 -1.566605 9 C py 257 1.513565 10 N s 392 -1.170472 16 H s 98 -1.154685 4 C pz Vector 66 Occ=0.000000D+00 E= 2.058249D-01 MO Center= 9.1D-01, -2.2D-01, 1.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 5.194988 9 C py 257 -5.121012 10 N s 149 -3.761142 6 C s 95 3.665767 4 C s 178 -2.877613 7 C py 179 -2.256956 7 C pz 341 2.255562 13 C pz 14 -1.936443 1 O s 412 -1.762795 18 H s 365 1.700521 14 O s Vector 67 Occ=0.000000D+00 E= 2.112913D-01 MO Center= 1.6D+00, -4.3D-01, 2.4D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.402090 6 C s 150 6.334486 6 C px 177 -6.044691 7 C px 392 -5.876198 16 H s 124 -4.376107 5 C py 382 -4.370488 15 H s 340 -3.318293 13 C py 338 2.927847 13 C s 122 2.829657 5 C s 230 2.314246 9 C s Vector 68 Occ=0.000000D+00 E= 2.125941D-01 MO Center= 8.4D-01, 7.4D-01, 1.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 3.791939 13 C py 178 -2.480436 7 C py 231 -2.410866 9 C px 97 -2.328775 4 C py 179 2.308014 7 C pz 41 -1.920743 2 N s 382 1.804653 15 H s 152 -1.743023 6 C pz 311 -1.705033 12 O s 233 -1.493309 9 C pz Vector 69 Occ=0.000000D+00 E= 2.195194D-01 MO Center= 9.1D-01, -1.1D-01, 6.1D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 19.229514 4 C s 149 -18.516040 6 C s 178 -9.203447 7 C py 230 6.426934 9 C s 257 -5.967828 10 N s 41 -5.354069 2 N s 123 4.934978 5 C px 150 4.514308 6 C px 392 -4.388338 16 H s 340 4.104150 13 C py Vector 70 Occ=0.000000D+00 E= 2.315989D-01 MO Center= -6.4D-01, 4.6D-01, -2.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.740754 4 C s 339 -6.626082 13 C px 149 -5.531560 6 C s 412 -4.401074 18 H s 340 3.979059 13 C py 178 -3.041545 7 C py 233 -2.985244 9 C pz 230 2.901929 9 C s 257 -2.744880 10 N s 422 -2.453164 19 H s Vector 71 Occ=0.000000D+00 E= 2.331731D-01 MO Center= 2.6D-01, -3.8D-01, -7.4D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 -4.976853 9 C pz 179 4.538705 7 C pz 339 -4.132794 13 C px 257 3.926447 10 N s 412 -3.546087 18 H s 232 -3.409781 9 C py 178 3.213317 7 C py 149 3.051808 6 C s 341 2.921121 13 C pz 231 2.897462 9 C px Vector 72 Occ=0.000000D+00 E= 2.425870D-01 MO Center= -2.4D-01, 5.0D-01, -1.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.939981 10 N s 339 -6.036140 13 C px 412 -5.915499 18 H s 232 -5.512405 9 C py 284 -3.557293 11 O s 233 3.494056 9 C pz 178 3.277806 7 C py 149 3.176542 6 C s 179 -2.998679 7 C pz 98 -2.508601 4 C pz Vector 73 Occ=0.000000D+00 E= 2.449058D-01 MO Center= -1.2D-01, -4.1D-01, 2.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -8.302597 6 C s 95 7.962060 4 C s 257 -7.711289 10 N s 232 7.435390 9 C py 97 6.924585 4 C py 123 6.707187 5 C px 178 -5.574162 7 C py 124 -5.421694 5 C py 150 -5.181962 6 C px 412 -5.007239 18 H s Vector 74 Occ=0.000000D+00 E= 2.498381D-01 MO Center= 9.6D-01, -4.7D-01, 1.4D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 41.581135 6 C s 95 -36.951730 4 C s 177 -11.929718 7 C px 123 -11.065909 5 C px 178 10.947884 7 C py 231 -9.396592 9 C px 230 -7.366540 9 C s 257 -6.990336 10 N s 340 -5.952562 13 C py 125 -5.328335 5 C pz Vector 75 Occ=0.000000D+00 E= 2.529732D-01 MO Center= 1.1D+00, -9.0D-01, 1.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.771688 4 C s 149 -14.221800 6 C s 124 9.748645 5 C py 41 -9.352148 2 N s 340 7.463543 13 C py 382 6.250493 15 H s 151 -5.915687 6 C py 150 4.732136 6 C px 97 -4.017368 4 C py 230 3.880440 9 C s Vector 76 Occ=0.000000D+00 E= 2.580961D-01 MO Center= -1.0D-01, -2.1D-01, 1.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 9.477428 6 C s 95 -8.222365 4 C s 311 -5.129405 12 O s 257 4.961617 10 N s 341 -4.683854 13 C pz 41 -4.530618 2 N s 98 3.837386 4 C pz 14 3.716683 1 O s 123 -3.220748 5 C px 260 3.151680 10 N pz Vector 77 Occ=0.000000D+00 E= 2.647885D-01 MO Center= 3.0D-01, -1.6D-01, -6.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 9.045995 6 C px 232 9.074310 9 C py 231 7.904985 9 C px 340 -7.670522 13 C py 177 -7.343929 7 C px 392 -6.915294 16 H s 178 -6.349558 7 C py 339 -5.854062 13 C px 382 5.480730 15 H s 96 4.679919 4 C px Vector 78 Occ=0.000000D+00 E= 2.685525D-01 MO Center= -1.5D-01, -6.6D-01, 2.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -28.052231 6 C s 95 25.505984 4 C s 233 10.939129 9 C pz 178 -8.144302 7 C py 341 -8.101415 13 C pz 98 7.945693 4 C pz 124 6.845983 5 C py 179 -6.590395 7 C pz 340 6.621114 13 C py 123 6.438059 5 C px Vector 79 Occ=0.000000D+00 E= 2.705307D-01 MO Center= 1.6D+00, -1.1D+00, -3.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 17.660130 4 C s 149 -17.354870 6 C s 125 7.844908 5 C pz 178 -6.269311 7 C py 98 -6.188365 4 C pz 150 5.625682 6 C px 382 5.334523 15 H s 341 4.983614 13 C pz 152 -4.823871 6 C pz 179 4.592889 7 C pz Vector 80 Occ=0.000000D+00 E= 2.838063D-01 MO Center= 2.3D-01, 4.8D-02, 2.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 177 7.222379 7 C px 149 -6.073425 6 C s 95 6.008444 4 C s 123 4.724706 5 C px 150 -4.586927 6 C px 96 -4.455857 4 C px 124 4.147905 5 C py 311 -4.148093 12 O s 258 3.957734 10 N px 341 3.898116 13 C pz Vector 81 Occ=0.000000D+00 E= 2.895251D-01 MO Center= 1.0D+00, 1.9D-01, 4.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 8.207340 6 C px 41 6.693997 2 N s 392 -6.527229 16 H s 177 -6.391155 7 C px 178 -4.317190 7 C py 231 3.586698 9 C px 311 -3.550104 12 O s 96 3.487352 4 C px 284 3.331659 11 O s 14 -3.290395 1 O s Vector 82 Occ=0.000000D+00 E= 2.991611D-01 MO Center= -1.0D+00, -3.9D-01, -5.1D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 12.181559 13 C py 95 11.586535 4 C s 149 -11.420388 6 C s 42 -10.495657 2 N px 68 -9.193231 3 O s 257 -7.987048 10 N s 284 7.590741 11 O s 14 7.171752 1 O s 96 7.083725 4 C px 341 6.823980 13 C pz Vector 83 Occ=0.000000D+00 E= 3.068132D-01 MO Center= -3.8D-01, -7.8D-02, 1.7D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -77.550272 6 C s 95 70.580128 4 C s 178 -23.509588 7 C py 231 18.992432 9 C px 177 17.144239 7 C px 123 17.042760 5 C px 230 15.712980 9 C s 232 13.576725 9 C py 340 11.201019 13 C py 41 -8.790022 2 N s Vector 84 Occ=0.000000D+00 E= 3.152393D-01 MO Center= 6.5D-01, 2.4D-01, 6.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 15.188845 10 N s 231 8.867677 9 C px 149 -8.179556 6 C s 232 -7.854833 9 C py 95 6.397583 4 C s 150 6.156085 6 C px 311 -4.908373 12 O s 341 4.210892 13 C pz 233 -3.760317 9 C pz 392 -3.520280 16 H s Vector 85 Occ=0.000000D+00 E= 3.196834D-01 MO Center= 4.0D-01, 1.9D-01, -3.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 25.581806 6 C s 95 -19.408697 4 C s 231 -12.051646 9 C px 96 -6.846278 4 C px 340 -5.611418 13 C py 257 -5.524986 10 N s 41 -5.447023 2 N s 338 4.818121 13 C s 150 -4.443967 6 C px 339 3.746743 13 C px Vector 86 Occ=0.000000D+00 E= 3.304219D-01 MO Center= 2.6D-01, -1.1D+00, -2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 18.378116 2 N s 97 14.534273 4 C py 14 -7.211482 1 O s 340 -6.821753 13 C py 124 -5.962226 5 C py 43 -5.025069 2 N py 96 4.647382 4 C px 232 4.108518 9 C py 98 3.905726 4 C pz 177 3.274278 7 C px Vector 87 Occ=0.000000D+00 E= 3.337305D-01 MO Center= -3.6D-01, -4.0D-01, 3.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -7.101547 10 N s 95 6.767322 4 C s 41 -3.986696 2 N s 230 3.978628 9 C s 412 -3.792512 18 H s 232 3.424719 9 C py 339 -3.279051 13 C px 122 2.647112 5 C s 150 2.414822 6 C px 338 2.382938 13 C s Vector 88 Occ=0.000000D+00 E= 3.413169D-01 MO Center= 2.7D-01, -2.9D-01, -3.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -24.403857 6 C s 95 22.611828 4 C s 97 13.310844 4 C py 257 -12.299412 10 N s 41 11.584305 2 N s 232 11.466791 9 C py 96 7.631872 4 C px 150 6.939465 6 C px 178 -6.378047 7 C py 233 6.273889 9 C pz Vector 89 Occ=0.000000D+00 E= 3.502920D-01 MO Center= 2.2D-01, 1.2D-01, -6.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.999413 6 C s 150 -6.906037 6 C px 95 -6.347843 4 C s 257 -6.366761 10 N s 231 -5.100858 9 C px 124 4.836243 5 C py 178 3.791020 7 C py 96 -3.661021 4 C px 392 3.541825 16 H s 42 3.314008 2 N px Vector 90 Occ=0.000000D+00 E= 3.525966D-01 MO Center= -3.7D-01, -3.1D-01, -2.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.696541 4 C s 257 -9.731674 10 N s 149 -9.315266 6 C s 340 4.267322 13 C py 41 4.171907 2 N s 232 3.849287 9 C py 230 3.501207 9 C s 178 -2.591107 7 C py 311 2.478893 12 O s 233 2.193426 9 C pz Vector 91 Occ=0.000000D+00 E= 3.603547D-01 MO Center= -2.5D-01, 4.1D-01, -5.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.929248 4 C s 149 -20.412239 6 C s 340 10.542884 13 C py 150 5.612407 6 C px 42 -5.437338 2 N px 96 5.176881 4 C px 231 5.108710 9 C px 230 4.868843 9 C s 178 -4.511895 7 C py 177 4.355058 7 C px Vector 92 Occ=0.000000D+00 E= 3.665444D-01 MO Center= -2.2D-01, -5.3D-01, -4.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 17.836808 6 C s 95 -16.209182 4 C s 41 -11.968267 2 N s 97 -9.012552 4 C py 150 -8.235800 6 C px 98 -8.059238 4 C pz 96 -7.534760 4 C px 232 -6.027211 9 C py 178 5.384712 7 C py 68 5.163471 3 O s Vector 93 Occ=0.000000D+00 E= 3.714021D-01 MO Center= -1.2D-01, 1.2D+00, 4.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 13.904537 10 N s 149 -9.365534 6 C s 231 7.679156 9 C px 232 -6.741375 9 C py 284 -5.213693 11 O s 95 4.917746 4 C s 179 4.241653 7 C pz 41 3.824629 2 N s 96 3.361746 4 C px 258 -3.360721 10 N px Vector 94 Occ=0.000000D+00 E= 3.792968D-01 MO Center= 2.2D-01, 2.1D-01, -1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 21.428845 6 C s 95 -17.163018 4 C s 177 -11.951129 7 C px 340 -8.122857 13 C py 123 -7.207201 5 C px 257 -7.049938 10 N s 178 6.057342 7 C py 150 5.256263 6 C px 258 -4.916172 10 N px 124 -4.545724 5 C py Vector 95 Occ=0.000000D+00 E= 3.852065D-01 MO Center= 5.5D-01, 9.0D-01, 3.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -17.213685 6 C s 95 16.536338 4 C s 177 5.789294 7 C px 340 5.597225 13 C py 178 -4.955105 7 C py 41 -4.174793 2 N s 150 4.077707 6 C px 124 3.270989 5 C py 311 -3.244450 12 O s 230 3.194913 9 C s Vector 96 Occ=0.000000D+00 E= 3.865054D-01 MO Center= 6.6D-02, 7.4D-01, 8.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 231 5.019051 9 C px 341 4.996495 13 C pz 340 -4.329162 13 C py 257 3.732794 10 N s 232 3.641629 9 C py 178 -3.079029 7 C py 41 3.033710 2 N s 150 -2.929008 6 C px 338 -2.918759 13 C s 392 2.832029 16 H s Vector 97 Occ=0.000000D+00 E= 3.931573D-01 MO Center= 2.8D-01, -5.2D-01, 1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 5.097675 2 N s 340 4.213206 13 C py 124 3.505645 5 C py 382 3.027173 15 H s 341 3.010182 13 C pz 98 -2.987793 4 C pz 260 2.905095 10 N pz 257 -2.856509 10 N s 178 -2.734193 7 C py 258 2.641382 10 N px Vector 98 Occ=0.000000D+00 E= 4.005575D-01 MO Center= 3.6D-01, -3.4D-01, 1.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 6.434741 5 C py 150 5.771734 6 C px 382 4.915645 15 H s 123 -4.693948 5 C px 392 -4.362747 16 H s 257 -4.182765 10 N s 149 3.930686 6 C s 340 3.179855 13 C py 179 2.717580 7 C pz 381 2.655210 15 H s Vector 99 Occ=0.000000D+00 E= 4.058923D-01 MO Center= 6.4D-01, 3.1D-01, 3.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -25.781302 6 C s 95 25.188925 4 C s 177 8.902138 7 C px 150 7.813117 6 C px 257 6.482084 10 N s 124 6.334298 5 C py 231 5.837437 9 C px 96 4.828319 4 C px 233 4.837792 9 C pz 230 4.730318 9 C s Vector 100 Occ=0.000000D+00 E= 4.098513D-01 MO Center= 7.0D-01, 4.7D-01, 3.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 4.221560 13 C px 150 3.931620 6 C px 232 -3.284865 9 C py 311 -3.100527 12 O s 392 -2.870854 16 H s 340 2.847278 13 C py 203 -2.816157 8 O s 95 2.613238 4 C s 178 2.617543 7 C py 177 2.417901 7 C px Vector 101 Occ=0.000000D+00 E= 4.139970D-01 MO Center= -3.6D-01, -7.9D-01, 6.7D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 17.072421 4 C s 149 -14.149871 6 C s 340 10.491108 13 C py 124 6.632458 5 C py 41 -6.461403 2 N s 151 -5.416562 6 C py 177 5.379900 7 C px 97 -5.227244 4 C py 230 4.352386 9 C s 150 4.068078 6 C px Vector 102 Occ=0.000000D+00 E= 4.180545D-01 MO Center= 9.4D-02, -2.2D-01, -4.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 21.336420 4 C s 149 -19.842949 6 C s 257 -9.880004 10 N s 177 8.636840 7 C px 150 -8.356010 6 C px 232 7.659350 9 C py 123 7.363744 5 C px 178 -7.223149 7 C py 230 7.189005 9 C s 392 6.475939 16 H s Vector 103 Occ=0.000000D+00 E= 4.261049D-01 MO Center= 1.0D-01, 3.5D-01, 1.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -49.296852 6 C s 95 48.512292 4 C s 178 -17.983104 7 C py 232 15.465892 9 C py 41 -14.659143 2 N s 231 14.595726 9 C px 230 11.776936 9 C s 150 9.658899 6 C px 177 9.177036 7 C px 123 7.272739 5 C px Vector 104 Occ=0.000000D+00 E= 4.298826D-01 MO Center= -7.6D-02, -1.5D-01, -3.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -16.405694 6 C s 95 15.413664 4 C s 42 -10.087977 2 N px 96 9.096690 4 C px 231 7.362554 9 C px 150 7.304492 6 C px 233 6.903513 9 C pz 68 -6.618575 3 O s 14 6.564271 1 O s 260 -6.414642 10 N pz Vector 105 Occ=0.000000D+00 E= 4.358579D-01 MO Center= -4.1D-01, 7.3D-01, 4.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -32.782213 6 C s 95 29.848536 4 C s 178 -12.845022 7 C py 231 11.760439 9 C px 123 10.645152 5 C px 230 10.178143 9 C s 258 -9.467823 10 N px 233 9.300901 9 C pz 232 8.572519 9 C py 311 6.745784 12 O s Vector 106 Occ=0.000000D+00 E= 4.425240D-01 MO Center= -2.7D-01, -1.0D+00, -5.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 20.380293 6 C s 95 -18.195037 4 C s 177 -9.289103 7 C px 123 -6.481673 5 C px 150 5.926112 6 C px 178 5.618227 7 C py 41 5.060118 2 N s 392 -4.751194 16 H s 340 -4.242491 13 C py 98 3.888185 4 C pz Vector 107 Occ=0.000000D+00 E= 4.447554D-01 MO Center= 7.3D-01, 4.0D-02, -6.4D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 18.781011 6 C s 95 -14.490059 4 C s 177 -10.338630 7 C px 123 -7.932193 5 C px 203 7.593932 8 O s 150 7.464304 6 C px 233 -6.794874 9 C pz 98 -5.924929 4 C pz 392 -5.290758 16 H s 340 -5.246879 13 C py Vector 108 Occ=0.000000D+00 E= 4.476625D-01 MO Center= 4.7D-02, -2.8D-01, 7.9D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.245792 6 C s 95 -6.061610 4 C s 232 -4.040505 9 C py 124 -3.949240 5 C py 382 -3.593999 15 H s 203 3.429783 8 O s 259 3.382517 10 N py 178 3.059044 7 C py 381 -2.832514 15 H s 401 -2.732955 17 H s Vector 109 Occ=0.000000D+00 E= 4.573710D-01 MO Center= -6.0D-01, 2.6D-01, -1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 17.306159 6 C s 95 -12.800177 4 C s 232 -7.569195 9 C py 178 7.397367 7 C py 233 -7.175863 9 C pz 340 5.377021 13 C py 338 5.256779 13 C s 231 -4.894231 9 C px 257 -4.849476 10 N s 97 -4.544990 4 C py Vector 110 Occ=0.000000D+00 E= 4.602930D-01 MO Center= 4.4D-01, -1.4D-01, 4.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 20.511477 6 C s 95 -16.365816 4 C s 124 -10.531848 5 C py 203 -9.057400 8 O s 340 -8.726401 13 C py 177 -6.132695 7 C px 178 5.562570 7 C py 382 -5.503495 15 H s 233 -4.895798 9 C pz 338 4.824721 13 C s Vector 111 Occ=0.000000D+00 E= 4.707033D-01 MO Center= -6.9D-01, 1.1D-01, -4.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 10.662109 13 C px 231 -8.314976 9 C px 177 6.253595 7 C px 42 5.517378 2 N px 150 -5.506943 6 C px 68 5.311136 3 O s 258 5.217249 10 N px 412 5.156583 18 H s 123 4.113852 5 C px 98 -4.050112 4 C pz Vector 112 Occ=0.000000D+00 E= 4.729836D-01 MO Center= -1.4D-01, 3.2D-02, 1.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -19.473594 6 C s 95 17.910002 4 C s 257 6.158753 10 N s 96 5.949089 4 C px 97 5.635071 4 C py 42 -5.598019 2 N px 177 5.614716 7 C px 179 5.328969 7 C pz 231 5.347892 9 C px 150 5.112325 6 C px Vector 113 Occ=0.000000D+00 E= 4.764535D-01 MO Center= -6.6D-02, 5.6D-01, 3.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.768630 4 C s 149 -8.738020 6 C s 259 7.264408 10 N py 340 6.321828 13 C py 232 -6.209941 9 C py 341 5.204714 13 C pz 124 -4.156160 5 C py 41 -3.888031 2 N s 382 -3.565014 15 H s 123 3.523617 5 C px Vector 114 Occ=0.000000D+00 E= 4.828810D-01 MO Center= 5.6D-02, 7.3D-01, 5.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 178 10.573835 7 C py 232 -9.696118 9 C py 149 5.298367 6 C s 203 -4.987408 8 O s 284 -4.970351 11 O s 95 -4.576695 4 C s 123 -4.552868 5 C px 260 -4.212396 10 N pz 258 -4.053207 10 N px 401 3.892640 17 H s Vector 115 Occ=0.000000D+00 E= 4.882011D-01 MO Center= -3.5D-01, 2.3D-01, -2.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 44.918865 6 C s 95 -38.870528 4 C s 231 -20.828676 9 C px 340 -11.625506 13 C py 338 10.165512 13 C s 96 -9.888339 4 C px 178 9.637458 7 C py 150 -8.593455 6 C px 124 -7.565110 5 C py 42 6.907058 2 N px Vector 116 Occ=0.000000D+00 E= 4.943493D-01 MO Center= -1.8D-01, 1.0D+00, -1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 31.376689 6 C s 95 -28.466804 4 C s 231 -11.529243 9 C px 178 10.049027 7 C py 340 -8.104885 13 C py 230 -6.620777 9 C s 123 -6.473767 5 C px 150 -4.986576 6 C px 176 -4.756733 7 C s 258 4.679853 10 N px Vector 117 Occ=0.000000D+00 E= 5.005224D-01 MO Center= -7.2D-02, -5.4D-01, -4.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 6.076443 9 C pz 257 -5.857635 10 N s 96 5.419745 4 C px 311 5.360960 12 O s 150 5.059561 6 C px 260 -4.891854 10 N pz 179 -4.598304 7 C pz 421 4.459438 19 H s 177 -4.232035 7 C px 203 4.214646 8 O s Vector 118 Occ=0.000000D+00 E= 5.116723D-01 MO Center= -4.6D-01, -5.5D-01, -3.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 17.413353 6 C s 95 -15.557668 4 C s 43 10.433079 2 N py 97 -8.743808 4 C py 232 -8.465578 9 C py 177 -8.054656 7 C px 14 7.831758 1 O s 41 -5.203150 2 N s 340 4.852612 13 C py 124 -4.420631 5 C py Vector 119 Occ=0.000000D+00 E= 5.160417D-01 MO Center= 2.1D-01, 1.2D-01, -3.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.526984 4 C s 149 -11.872274 6 C s 340 8.761521 13 C py 177 7.808902 7 C px 41 -6.083612 2 N s 124 5.769370 5 C py 203 -4.552754 8 O s 91 -4.414711 4 C s 230 4.189655 9 C s 96 -4.067127 4 C px Vector 120 Occ=0.000000D+00 E= 5.221500D-01 MO Center= 2.9D-01, 4.3D-01, -1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -40.406220 6 C s 95 39.469667 4 C s 232 15.760347 9 C py 178 -13.473077 7 C py 257 -12.422870 10 N s 233 10.208859 9 C pz 230 9.550170 9 C s 97 8.976513 4 C py 150 8.640134 6 C px 177 7.880749 7 C px Vector 121 Occ=0.000000D+00 E= 5.426606D-01 MO Center= 2.8D-01, -1.6D-01, 1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 12.709237 6 C s 95 -10.673535 4 C s 257 -8.447167 10 N s 284 6.233368 11 O s 41 5.955202 2 N s 258 5.532656 10 N px 231 -5.291317 9 C px 68 -5.017094 3 O s 340 3.832973 13 C py 365 -3.590034 14 O s Vector 122 Occ=0.000000D+00 E= 5.444694D-01 MO Center= -5.5D-01, -8.3D-01, -1.0D+00, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -38.592329 6 C s 95 35.300176 4 C s 178 -10.267142 7 C py 177 9.887708 7 C px 341 9.155788 13 C pz 231 9.010547 9 C px 257 -8.895386 10 N s 96 7.757545 4 C px 340 7.737057 13 C py 232 7.613958 9 C py Vector 123 Occ=0.000000D+00 E= 5.466940D-01 MO Center= -1.0D+00, 3.5D-02, -3.1D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 22.969599 10 N s 41 20.646070 2 N s 284 -10.244116 11 O s 68 -9.791819 3 O s 311 -8.307249 12 O s 232 -8.092630 9 C py 14 -6.130999 1 O s 42 -5.774366 2 N px 96 5.629085 4 C px 97 4.959380 4 C py Vector 124 Occ=0.000000D+00 E= 5.578951D-01 MO Center= -1.0D+00, 3.7D-01, -2.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.451830 10 N s 149 -7.385317 6 C s 231 5.571520 9 C px 232 -4.936402 9 C py 95 4.907686 4 C s 14 4.344616 1 O s 339 4.311406 13 C px 150 4.049856 6 C px 258 -3.827430 10 N px 341 3.740480 13 C pz Vector 125 Occ=0.000000D+00 E= 5.706376D-01 MO Center= -5.5D-01, 4.7D-01, -1.1D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 18.844454 6 C s 365 -15.980688 14 O s 95 -15.314555 4 C s 257 -15.102337 10 N s 41 14.587743 2 N s 231 -12.670103 9 C px 421 6.926665 19 H s 341 -6.740520 13 C pz 178 5.866656 7 C py 284 5.606795 11 O s Vector 126 Occ=0.000000D+00 E= 5.777473D-01 MO Center= -1.9D-01, -3.0D-01, -1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 19.488256 2 N s 257 -19.541729 10 N s 14 -11.608467 1 O s 97 9.613561 4 C py 311 9.595513 12 O s 232 8.844075 9 C py 284 7.518671 11 O s 365 6.479844 14 O s 43 -6.098919 2 N py 421 -5.371569 19 H s Vector 127 Occ=0.000000D+00 E= 5.984730D-01 MO Center= 2.2D-01, -1.4D-01, 1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 28.013707 6 C s 95 -24.470252 4 C s 41 16.012708 2 N s 68 -9.150321 3 O s 178 8.086170 7 C py 231 -6.887867 9 C px 230 -6.402594 9 C s 177 -5.808556 7 C px 311 -5.555940 12 O s 123 -5.148581 5 C px Vector 128 Occ=0.000000D+00 E= 6.206912D-01 MO Center= 1.3D+00, -3.8D-01, 2.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.862962 4 C s 149 -6.542855 6 C s 284 6.513950 11 O s 257 -5.431695 10 N s 340 5.268496 13 C py 14 4.912831 1 O s 42 -3.714607 2 N px 43 3.590004 2 N py 341 3.292759 13 C pz 68 -3.222718 3 O s Vector 129 Occ=0.000000D+00 E= 6.338510D-01 MO Center= 4.8D-02, 4.6D-01, 3.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 19.472234 6 C s 311 16.820972 12 O s 95 -15.801977 4 C s 68 -11.327849 3 O s 284 -10.284459 11 O s 258 -9.957533 10 N px 257 -9.715462 10 N s 41 9.513903 2 N s 260 -9.485090 10 N pz 177 -9.238735 7 C px Vector 130 Occ=0.000000D+00 E= 6.438244D-01 MO Center= 9.1D-01, 3.8D-01, 4.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 10.939663 11 O s 311 -7.786318 12 O s 260 6.170615 10 N pz 257 -5.252654 10 N s 258 4.952195 10 N px 41 -4.685173 2 N s 124 4.681464 5 C py 365 4.632184 14 O s 341 4.145705 13 C pz 97 -4.042724 4 C py Vector 131 Occ=0.000000D+00 E= 6.489577D-01 MO Center= 2.3D-01, -1.1D+00, -1.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 13.745253 3 O s 42 10.883042 2 N px 14 -10.776745 1 O s 43 -8.753899 2 N py 340 -6.869195 13 C py 150 6.676145 6 C px 311 5.360612 12 O s 258 -4.711070 10 N px 149 -4.640587 6 C s 172 4.450106 7 C s Vector 132 Occ=0.000000D+00 E= 6.622392D-01 MO Center= 7.3D-01, 2.4D-02, -1.6D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -11.185697 6 C s 95 10.623064 4 C s 150 8.559234 6 C px 257 5.969015 10 N s 42 -5.627120 2 N px 231 5.645635 9 C px 340 5.510864 13 C py 68 -5.241339 3 O s 96 5.167094 4 C px 124 4.794749 5 C py Vector 133 Occ=0.000000D+00 E= 6.759958D-01 MO Center= 6.7D-01, 2.5D-01, 1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 10.436441 11 O s 311 -6.505139 12 O s 150 5.447782 6 C px 178 -5.060627 7 C py 260 4.955085 10 N pz 97 4.869270 4 C py 95 4.830928 4 C s 232 4.385366 9 C py 340 -3.911246 13 C py 392 -3.755539 16 H s Vector 134 Occ=0.000000D+00 E= 6.790007D-01 MO Center= 3.6D-01, 1.6D-01, 3.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -32.403709 6 C s 95 29.643386 4 C s 14 10.631146 1 O s 178 -10.608350 7 C py 311 -10.217379 12 O s 284 9.264202 11 O s 340 9.223971 13 C py 231 9.136625 9 C px 68 -8.698264 3 O s 42 -8.386417 2 N px Vector 135 Occ=0.000000D+00 E= 6.888999D-01 MO Center= 4.7D-01, -1.5D+00, -1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 17.050431 1 O s 68 -14.513803 3 O s 149 13.234851 6 C s 42 -11.958105 2 N px 95 -11.095356 4 C s 43 9.331233 2 N py 123 -6.972753 5 C px 177 -4.859966 7 C px 178 4.658189 7 C py 97 -4.563430 4 C py Vector 136 Occ=0.000000D+00 E= 6.988723D-01 MO Center= 3.1D-02, -3.7D-01, -3.7D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.159583 6 C s 95 -9.802966 4 C s 41 -7.901884 2 N s 421 6.823767 19 H s 97 -6.253317 4 C py 96 -4.351106 4 C px 91 -3.909298 4 C s 365 -3.360995 14 O s 381 3.248209 15 H s 119 -3.005212 5 C px Vector 137 Occ=0.000000D+00 E= 7.046599D-01 MO Center= 1.1D+00, -5.7D-01, 1.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 18.533314 6 C s 95 -15.819165 4 C s 41 -9.970794 2 N s 97 -7.330681 4 C py 232 -7.169772 9 C py 178 5.957361 7 C py 14 4.929314 1 O s 98 -4.907206 4 C pz 177 -4.694655 7 C px 96 -4.581406 4 C px Vector 138 Occ=0.000000D+00 E= 7.110124D-01 MO Center= 8.6D-01, -1.1D-03, 2.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.108085 4 C s 149 -7.890424 6 C s 227 3.975472 9 C px 178 -3.516227 7 C py 118 -3.449401 5 C s 401 -3.415030 17 H s 42 -3.378105 2 N px 147 -3.323233 6 C py 14 3.071340 1 O s 173 3.082983 7 C px Vector 139 Occ=0.000000D+00 E= 7.216244D-01 MO Center= 6.0D-01, -5.6D-01, 1.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 9.599699 2 N s 14 -5.650026 1 O s 97 4.466332 4 C py 284 -3.742875 11 O s 340 -3.348757 13 C py 258 -3.193234 10 N px 257 3.092006 10 N s 124 -3.017345 5 C py 43 -2.929666 2 N py 147 -2.550669 6 C py Vector 140 Occ=0.000000D+00 E= 7.362427D-01 MO Center= 1.6D-01, 6.8D-01, 1.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.678943 4 C s 340 9.005389 13 C py 149 -8.893413 6 C s 177 7.408540 7 C px 311 -5.947821 12 O s 258 3.672884 10 N px 336 3.217426 13 C py 260 3.131239 10 N pz 118 3.081068 5 C s 231 -2.826668 9 C px Vector 141 Occ=0.000000D+00 E= 7.504167D-01 MO Center= 5.0D-01, -4.3D-02, 4.3D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.156020 4 C s 149 -9.069373 6 C s 257 -9.066064 10 N s 147 -4.089358 6 C py 232 3.907021 9 C py 174 -3.863762 7 C py 284 3.778926 11 O s 337 3.425180 13 C pz 68 3.347146 3 O s 178 -3.159354 7 C py Vector 142 Occ=0.000000D+00 E= 7.525189D-01 MO Center= 8.4D-01, -2.3D-01, 4.2D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 11.951580 4 C s 149 -11.561373 6 C s 14 5.414918 1 O s 124 4.768695 5 C py 340 4.741968 13 C py 42 -4.302243 2 N px 91 3.995842 4 C s 232 3.891688 9 C py 43 3.670378 2 N py 150 3.499282 6 C px Vector 143 Occ=0.000000D+00 E= 7.670127D-01 MO Center= 8.8D-02, 8.3D-02, 1.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.620273 4 C s 149 -15.748391 6 C s 340 7.044882 13 C py 68 -5.580509 3 O s 42 -4.798923 2 N px 150 4.787418 6 C px 14 4.495379 1 O s 231 4.503192 9 C px 339 -4.231333 13 C px 178 -3.956701 7 C py Vector 144 Occ=0.000000D+00 E= 7.772558D-01 MO Center= 1.1D-01, -6.9D-02, -2.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.576372 4 C s 149 -12.908436 6 C s 284 8.660331 11 O s 177 7.173366 7 C px 41 -6.649168 2 N s 260 6.076864 10 N pz 258 6.008698 10 N px 311 -5.980269 12 O s 150 -4.889394 6 C px 340 4.584609 13 C py Vector 145 Occ=0.000000D+00 E= 7.894074D-01 MO Center= -3.8D-01, 1.1D-01, 2.7D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.453079 6 C s 233 -5.509761 9 C pz 227 -5.377284 9 C px 411 -5.121861 18 H s 95 -4.787460 4 C s 172 4.735430 7 C s 341 4.533409 13 C pz 338 4.485834 13 C s 97 4.079077 4 C py 259 4.032301 10 N py Vector 146 Occ=0.000000D+00 E= 7.970135D-01 MO Center= 6.6D-02, -1.8D-01, -2.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.497708 10 N s 149 6.845098 6 C s 95 -6.755145 4 C s 41 4.634577 2 N s 284 -4.231518 11 O s 260 -3.765287 10 N pz 178 3.450939 7 C py 232 -3.304226 9 C py 340 -3.142813 13 C py 228 -3.022891 9 C py Vector 147 Occ=0.000000D+00 E= 8.048039D-01 MO Center= 3.7D-01, -2.6D-01, 3.1D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.027904 2 N s 257 6.645800 10 N s 95 -5.523257 4 C s 97 5.334683 4 C py 149 4.991081 6 C s 124 -4.652533 5 C py 233 -4.572371 9 C pz 227 4.530448 9 C px 411 -3.344808 18 H s 232 -3.149596 9 C py Vector 148 Occ=0.000000D+00 E= 8.114117D-01 MO Center= 7.4D-01, -7.1D-01, -1.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 6.364842 9 C py 257 -5.090984 10 N s 97 4.288732 4 C py 149 -4.058931 6 C s 123 3.986085 5 C px 284 3.781911 11 O s 340 -3.694003 13 C py 150 -3.523143 6 C px 41 3.401344 2 N s 177 3.399397 7 C px Vector 149 Occ=0.000000D+00 E= 8.245625D-01 MO Center= -1.8D-02, -5.1D-01, -1.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 -4.641043 5 C py 149 -4.633707 6 C s 41 4.595966 2 N s 334 -4.328957 13 C s 381 -3.729579 15 H s 95 3.588910 4 C s 411 3.433590 18 H s 227 -3.342563 9 C px 226 3.273745 9 C s 172 3.237670 7 C s Vector 150 Occ=0.000000D+00 E= 8.291997D-01 MO Center= 6.8D-01, -2.8D-02, -1.3D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 4.712540 10 N s 228 -3.718312 9 C py 124 -3.573571 5 C py 95 -3.452855 4 C s 120 -3.424281 5 C py 150 -3.423490 6 C px 381 -3.328669 15 H s 173 2.502112 7 C px 231 -2.502511 9 C px 123 2.307065 5 C px Vector 151 Occ=0.000000D+00 E= 8.431140D-01 MO Center= 6.6D-01, -5.2D-01, -1.5D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.951455 4 C s 150 7.372721 6 C px 149 -6.726607 6 C s 145 -6.051066 6 C s 41 -5.183151 2 N s 120 5.014761 5 C py 124 4.983777 5 C py 146 4.642650 6 C px 172 4.463426 7 C s 93 -4.406744 4 C py Vector 152 Occ=0.000000D+00 E= 8.510981D-01 MO Center= 1.7D+00, 9.8D-02, 4.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 11.280578 6 C px 95 9.137506 4 C s 149 -8.228616 6 C s 231 8.094436 9 C px 392 -5.253018 16 H s 391 -4.969448 16 H s 96 4.793559 4 C px 42 -4.366159 2 N px 146 3.973364 6 C px 118 3.799754 5 C s Vector 153 Occ=0.000000D+00 E= 8.768467D-01 MO Center= 9.3D-01, 4.3D-01, 1.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 11.736624 4 C s 149 -11.329762 6 C s 150 5.271671 6 C px 145 4.675680 6 C s 97 3.986180 4 C py 231 3.936933 9 C px 174 3.847766 7 C py 173 -3.484856 7 C px 230 3.101840 9 C s 118 3.026852 5 C s Vector 154 Occ=0.000000D+00 E= 8.891982D-01 MO Center= 8.3D-01, 7.6D-01, 5.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.620685 10 N s 258 4.092701 10 N px 229 -3.894058 9 C pz 226 -3.772440 9 C s 365 -3.724909 14 O s 228 -3.111462 9 C py 311 -3.105652 12 O s 173 -3.070031 7 C px 124 2.546165 5 C py 335 -2.483572 13 C px Vector 155 Occ=0.000000D+00 E= 8.998410D-01 MO Center= 1.8D+00, -7.5D-01, 2.6D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.295862 6 C s 147 -5.664934 6 C py 118 -5.574827 5 C s 119 -5.520516 5 C px 149 -4.885907 6 C s 95 4.445245 4 C s 257 4.364469 10 N s 150 3.986436 6 C px 124 -3.452698 5 C py 96 3.357964 4 C px Vector 156 Occ=0.000000D+00 E= 9.082253D-01 MO Center= 8.9D-01, -3.6D-01, 2.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.729789 6 C s 227 -7.201731 9 C px 173 -5.876044 7 C px 95 -5.518497 4 C s 177 -5.425178 7 C px 257 -5.097741 10 N s 118 4.954382 5 C s 91 -4.213956 4 C s 147 3.847917 6 C py 150 3.697115 6 C px Vector 157 Occ=0.000000D+00 E= 9.294618D-01 MO Center= 1.1D+00, 6.5D-01, 4.1D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.676707 4 C s 257 -8.196727 10 N s 149 -7.282960 6 C s 226 6.885493 9 C s 232 4.141977 9 C py 177 3.156549 7 C px 311 2.888013 12 O s 147 -2.618211 6 C py 230 2.586406 9 C s 233 2.425040 9 C pz Vector 158 Occ=0.000000D+00 E= 9.361811D-01 MO Center= 9.5D-01, -4.7D-01, 5.7D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 15.630552 6 C s 95 -13.267215 4 C s 118 -9.774728 5 C s 92 6.570872 4 C px 257 -6.440364 10 N s 334 6.434337 13 C s 150 -6.304262 6 C px 172 6.329307 7 C s 231 -5.928205 9 C px 93 -5.824830 4 C py Vector 159 Occ=0.000000D+00 E= 9.436662D-01 MO Center= -2.3D-01, -3.4D-01, -5.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.802324 6 C s 41 11.158781 2 N s 95 -10.984882 4 C s 91 -7.520765 4 C s 118 -7.109441 5 C s 92 7.053141 4 C px 336 -5.735702 13 C py 257 -4.379459 10 N s 227 -4.325051 9 C px 43 4.010388 2 N py Vector 160 Occ=0.000000D+00 E= 9.697851D-01 MO Center= 1.1D+00, 2.7D-01, 3.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.711994 7 C s 203 -6.105620 8 O s 173 4.624418 7 C px 145 -3.499951 6 C s 177 3.337365 7 C px 227 2.897431 9 C px 147 -2.878377 6 C py 226 -2.841193 9 C s 93 2.825196 4 C py 228 -2.769283 9 C py Vector 161 Occ=0.000000D+00 E= 9.708629D-01 MO Center= 5.4D-01, -1.3D+00, -1.5D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 11.844235 2 N s 91 -11.759348 4 C s 93 6.275675 4 C py 119 -6.031696 5 C px 95 -5.532344 4 C s 92 -4.259459 4 C px 118 4.259576 5 C s 177 -3.035165 7 C px 382 2.989114 15 H s 147 -2.926946 6 C py Vector 162 Occ=0.000000D+00 E= 9.853702D-01 MO Center= 3.7D-01, -1.4D-01, 1.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 12.095244 9 C s 93 7.067419 4 C py 173 6.602627 7 C px 149 -6.279138 6 C s 95 6.025498 4 C s 231 4.407979 9 C px 203 -4.350633 8 O s 334 -4.277209 13 C s 232 4.049297 9 C py 120 -3.797342 5 C py Vector 163 Occ=0.000000D+00 E= 9.923435D-01 MO Center= 8.5D-01, 4.0D-01, -5.9D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.230146 4 C s 149 -9.708713 6 C s 334 6.308648 13 C s 203 5.359522 8 O s 257 -4.900348 10 N s 118 4.723296 5 C s 228 4.345626 9 C py 41 -3.917667 2 N s 93 -3.923962 4 C py 173 -3.797468 7 C px Vector 164 Occ=0.000000D+00 E= 1.007006D+00 MO Center= 6.0D-01, 7.7D-01, 2.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.859644 6 C s 173 -7.375086 7 C px 174 7.407450 7 C py 228 -6.677248 9 C py 229 -5.674688 9 C pz 91 5.590834 4 C s 334 -5.516297 13 C s 147 5.228534 6 C py 118 -4.333748 5 C s 92 4.279984 4 C px Vector 165 Occ=0.000000D+00 E= 1.014260D+00 MO Center= -1.0D-01, 4.2D-01, 8.1D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 7.663186 5 C s 92 -6.907194 4 C px 226 5.203868 9 C s 334 -4.204296 13 C s 336 3.998318 13 C py 150 -3.650615 6 C px 177 3.663414 7 C px 173 3.641253 7 C px 123 3.293645 5 C px 203 -3.148975 8 O s Vector 166 Occ=0.000000D+00 E= 1.021125D+00 MO Center= -6.3D-01, -2.3D+00, -6.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.220627 10 N s 98 4.605744 4 C pz 92 -3.168247 4 C px 118 3.162686 5 C s 41 3.084151 2 N s 91 -3.083176 4 C s 93 3.077993 4 C py 119 -3.091145 5 C px 44 -3.027865 2 N pz 341 -2.710588 13 C pz Vector 167 Occ=0.000000D+00 E= 1.027403D+00 MO Center= 3.9D-01, 5.7D-01, 6.3D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 22.571003 6 C s 95 -18.623997 4 C s 257 -9.000639 10 N s 177 -8.498460 7 C px 203 6.594133 8 O s 174 -6.503814 7 C py 231 -5.487592 9 C px 340 -4.555457 13 C py 123 -3.818757 5 C px 147 -3.531367 6 C py Vector 168 Occ=0.000000D+00 E= 1.030334D+00 MO Center= -5.6D-01, 5.8D-01, 2.6D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 18.814571 6 C s 95 -16.908876 4 C s 91 -6.216136 4 C s 178 5.693950 7 C py 231 -5.605654 9 C px 232 -5.090860 9 C py 172 5.018455 7 C s 177 -3.870928 7 C px 43 3.497518 2 N py 230 -3.383518 9 C s Vector 169 Occ=0.000000D+00 E= 1.052139D+00 MO Center= -2.5D-01, 1.2D-01, -2.1D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.485550 7 C s 203 -6.125120 8 O s 95 5.319646 4 C s 174 4.982400 7 C py 149 -3.788378 6 C s 227 -3.097294 9 C px 93 -2.972541 4 C py 257 -2.907558 10 N s 68 -2.771022 3 O s 336 -2.313914 13 C py Vector 170 Occ=0.000000D+00 E= 1.071327D+00 MO Center= 1.5D-02, -2.9D-01, 5.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -10.091155 6 C s 95 9.737300 4 C s 41 -8.051780 2 N s 172 7.650888 7 C s 226 -6.740315 9 C s 68 3.718022 3 O s 257 3.689864 10 N s 145 -3.159067 6 C s 284 -3.159197 11 O s 177 2.941265 7 C px Vector 171 Occ=0.000000D+00 E= 1.090174D+00 MO Center= 3.3D-01, 6.2D-01, 2.3D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 8.476898 9 C s 257 4.857460 10 N s 172 -4.435191 7 C s 365 -4.196057 14 O s 311 -3.532741 12 O s 91 3.049535 4 C s 173 2.728467 7 C px 334 -2.562923 13 C s 335 -2.502455 13 C px 118 -2.482263 5 C s Vector 172 Occ=0.000000D+00 E= 1.100158D+00 MO Center= 5.3D-01, -6.1D-01, 9.1D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.367234 4 C s 149 -9.886159 6 C s 41 -6.849003 2 N s 91 -5.994131 4 C s 334 5.641611 13 C s 178 -4.884966 7 C py 232 4.049590 9 C py 231 3.778289 9 C px 93 -3.176194 4 C py 120 3.147157 5 C py Vector 173 Occ=0.000000D+00 E= 1.109376D+00 MO Center= 3.8D-01, 7.5D-01, 2.8D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -11.079886 6 C s 118 10.499099 5 C s 91 -8.087955 4 C s 257 -8.036225 10 N s 173 6.638309 7 C px 334 6.390181 13 C s 174 -5.878800 7 C py 227 5.304984 9 C px 340 5.245503 13 C py 95 4.932717 4 C s Vector 174 Occ=0.000000D+00 E= 1.124294D+00 MO Center= 6.0D-01, 1.7D-01, 2.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.692511 5 C s 91 -8.551842 4 C s 145 -7.582527 6 C s 95 6.477847 4 C s 149 -6.458156 6 C s 146 5.013159 6 C px 334 4.401728 13 C s 119 -4.165990 5 C px 172 3.897876 7 C s 340 3.589404 13 C py Vector 175 Occ=0.000000D+00 E= 1.142309D+00 MO Center= 7.4D-01, -1.1D-01, 8.2D-03, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 13.198488 6 C s 172 -11.313840 7 C s 226 9.696674 9 C s 95 9.104959 4 C s 149 -9.114957 6 C s 174 7.224247 7 C py 118 -7.018722 5 C s 334 -6.980232 13 C s 91 6.894305 4 C s 146 -6.715501 6 C px Vector 176 Occ=0.000000D+00 E= 1.153991D+00 MO Center= 4.4D-01, 1.8D-01, 1.4D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -14.133764 6 C s 95 13.201386 4 C s 172 -10.645572 7 C s 226 9.191933 9 C s 91 7.108577 4 C s 227 5.636502 9 C px 118 -5.503413 5 C s 173 5.513192 7 C px 178 -5.163569 7 C py 231 4.290354 9 C px Vector 177 Occ=0.000000D+00 E= 1.165951D+00 MO Center= -6.9D-02, 1.8D-01, -9.4D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 9.263904 13 C s 227 7.776514 9 C px 172 -6.421890 7 C s 118 4.359460 5 C s 336 4.352515 13 C py 229 4.297799 9 C pz 173 3.892056 7 C px 174 -3.731838 7 C py 149 -3.384571 6 C s 95 3.357392 4 C s Vector 178 Occ=0.000000D+00 E= 1.189117D+00 MO Center= -3.3D-02, 3.9D-01, -7.1D-03, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -14.450844 9 C s 172 13.511252 7 C s 334 5.725355 13 C s 227 -5.642822 9 C px 173 -5.590761 7 C px 91 -5.478292 4 C s 335 4.379435 13 C px 145 -4.031519 6 C s 95 3.877601 4 C s 118 3.814114 5 C s Vector 179 Occ=0.000000D+00 E= 1.203471D+00 MO Center= -4.0D-01, 1.1D-01, 8.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 4.435943 10 N s 145 4.188765 6 C s 311 -4.033927 12 O s 334 -3.914384 13 C s 92 -3.715093 4 C px 91 3.413654 4 C s 336 3.331019 13 C py 149 3.217701 6 C s 307 -2.692386 12 O s 93 2.604897 4 C py Vector 180 Occ=0.000000D+00 E= 1.210240D+00 MO Center= 4.6D-01, 2.6D-01, 2.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 12.621767 5 C s 145 -11.556434 6 C s 172 6.408851 7 C s 146 5.165877 6 C px 120 4.937223 5 C py 91 -4.631248 4 C s 226 -4.296261 9 C s 92 -4.188241 4 C px 253 3.679242 10 N s 174 -3.191605 7 C py Vector 181 Occ=0.000000D+00 E= 1.224088D+00 MO Center= -3.6D-01, -9.6D-02, 1.1D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.652586 5 C s 149 -8.500803 6 C s 91 -8.412471 4 C s 95 8.147368 4 C s 41 -4.938248 2 N s 145 -4.955454 6 C s 253 -4.227545 10 N s 226 3.607853 9 C s 178 -3.473277 7 C py 172 -3.237645 7 C s Vector 182 Occ=0.000000D+00 E= 1.226713D+00 MO Center= -2.8D-01, -8.3D-01, -5.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 17.908826 6 C s 95 -16.232697 4 C s 37 5.893263 2 N s 41 5.768233 2 N s 177 -5.456905 7 C px 118 -4.913510 5 C s 68 -4.358468 3 O s 178 3.796589 7 C py 231 -3.803201 9 C px 14 -3.755964 1 O s Vector 183 Occ=0.000000D+00 E= 1.236845D+00 MO Center= 1.3D-01, 3.3D-01, 3.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -11.307849 6 C s 95 10.515739 4 C s 172 -8.173957 7 C s 178 -5.254701 7 C py 334 4.534376 13 C s 226 3.960692 9 C s 232 3.571569 9 C py 340 3.044423 13 C py 123 2.971910 5 C px 233 2.975111 9 C pz Vector 184 Occ=0.000000D+00 E= 1.242945D+00 MO Center= 4.4D-01, 3.6D-02, 3.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.633252 6 C s 95 -5.674808 4 C s 145 -3.909329 6 C s 178 3.820301 7 C py 173 3.508646 7 C px 179 3.138678 7 C pz 232 -3.140707 9 C py 233 -3.096622 9 C pz 203 -3.035354 8 O s 227 2.979748 9 C px Vector 185 Occ=0.000000D+00 E= 1.252025D+00 MO Center= -4.9D-01, -5.8D-01, -3.9D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 12.292107 5 C s 145 -8.333213 6 C s 91 -7.663035 4 C s 149 -4.324334 6 C s 92 -4.218261 4 C px 365 4.092325 14 O s 340 -4.056128 13 C py 120 3.986549 5 C py 146 3.857594 6 C px 68 -3.602561 3 O s Vector 186 Occ=0.000000D+00 E= 1.252665D+00 MO Center= -2.6D-01, -9.3D-01, 6.6D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 6.255418 6 C s 118 -4.980723 5 C s 149 -4.429465 6 C s 95 3.611157 4 C s 228 -3.120377 9 C py 174 2.942452 7 C py 257 2.613322 10 N s 91 2.574654 4 C s 93 -2.565638 4 C py 37 -2.505368 2 N s Vector 187 Occ=0.000000D+00 E= 1.257680D+00 MO Center= -2.1D-01, 1.7D-01, -6.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 14.504995 6 C s 95 -12.597178 4 C s 145 -9.633008 6 C s 334 8.258090 13 C s 91 -7.146974 4 C s 172 6.163975 7 C s 118 5.813337 5 C s 178 5.534305 7 C py 232 -4.772100 9 C py 37 4.051032 2 N s Vector 188 Occ=0.000000D+00 E= 1.263304D+00 MO Center= 4.8D-01, 1.9D-01, 8.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.823915 6 C s 257 -4.333369 10 N s 172 -4.272387 7 C s 14 -4.173348 1 O s 226 -3.523462 9 C s 173 -3.252920 7 C px 199 3.089743 8 O s 203 2.776097 8 O s 201 -2.575055 8 O py 42 2.535021 2 N px Vector 189 Occ=0.000000D+00 E= 1.271140D+00 MO Center= 4.2D-01, -2.0D-01, 1.9D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.499814 6 C s 149 -9.933560 6 C s 95 8.988584 4 C s 118 -4.829014 5 C s 119 -4.738168 5 C px 91 -4.580391 4 C s 203 -4.507343 8 O s 120 -4.378319 5 C py 174 4.164299 7 C py 146 -4.017403 6 C px Vector 190 Occ=0.000000D+00 E= 1.276992D+00 MO Center= 7.6D-02, 9.1D-02, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 6.645162 6 C s 91 -5.771640 4 C s 365 -5.063165 14 O s 14 -4.381003 1 O s 92 -4.350680 4 C px 119 -4.259690 5 C px 334 3.753719 13 C s 41 3.630867 2 N s 231 -3.570850 9 C px 149 3.385671 6 C s Vector 191 Occ=0.000000D+00 E= 1.289607D+00 MO Center= -4.4D-01, 4.7D-01, -1.7D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -14.520035 6 C s 95 13.570180 4 C s 284 6.079473 11 O s 257 -5.897225 10 N s 178 -5.107763 7 C py 145 4.786762 6 C s 340 3.756164 13 C py 231 3.597175 9 C px 232 3.467999 9 C py 172 -2.942815 7 C s Vector 192 Occ=0.000000D+00 E= 1.302716D+00 MO Center= -3.6D-01, 1.1D-01, -4.2D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -18.137754 6 C s 95 16.978999 4 C s 226 -8.482237 9 C s 284 -6.124252 11 O s 173 -5.742807 7 C px 178 -5.308521 7 C py 340 5.142811 13 C py 230 4.876800 9 C s 231 4.192265 9 C px 145 3.939105 6 C s Vector 193 Occ=0.000000D+00 E= 1.312380D+00 MO Center= -5.2D-02, -7.3D-01, -8.7D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -19.169706 6 C s 95 18.815118 4 C s 68 -5.999712 3 O s 178 -5.337991 7 C py 172 5.206103 7 C s 118 4.985642 5 C s 231 4.949394 9 C px 42 -4.882559 2 N px 91 -4.349520 4 C s 230 4.044668 9 C s Vector 194 Occ=0.000000D+00 E= 1.318496D+00 MO Center= -3.7D-01, 2.9D-01, 3.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 6.537122 12 O s 334 4.797040 13 C s 284 -4.310559 11 O s 145 -3.936777 6 C s 118 3.914479 5 C s 41 3.824226 2 N s 257 -3.813590 10 N s 93 -3.783898 4 C py 260 -3.554071 10 N pz 259 -3.514975 10 N py Vector 195 Occ=0.000000D+00 E= 1.320604D+00 MO Center= -3.7D-01, 2.9D-01, -1.3D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 7.297043 11 O s 172 6.837857 7 C s 311 -6.009301 12 O s 145 -5.321583 6 C s 258 4.605793 10 N px 260 3.931572 10 N pz 365 3.882421 14 O s 334 -3.780748 13 C s 256 3.660202 10 N pz 254 3.408896 10 N px Vector 196 Occ=0.000000D+00 E= 1.328885D+00 MO Center= -9.2D-02, 2.9D-01, 7.0D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 9.989629 6 C s 95 -8.665640 4 C s 257 6.365914 10 N s 311 -5.234543 12 O s 147 4.848181 6 C py 227 -4.662813 9 C px 173 -4.473330 7 C px 92 4.209277 4 C px 91 -3.428159 4 C s 177 -3.332332 7 C px Vector 197 Occ=0.000000D+00 E= 1.338507D+00 MO Center= -3.1D-01, -8.1D-01, -4.9D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.789391 1 O s 68 -6.791232 3 O s 226 -6.252558 9 C s 42 -6.196437 2 N px 118 -5.871222 5 C s 38 -5.187031 2 N px 43 4.728823 2 N py 284 4.624475 11 O s 91 4.576151 4 C s 334 4.256205 13 C s Vector 198 Occ=0.000000D+00 E= 1.343863D+00 MO Center= 6.3D-02, 8.4D-02, -7.9D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 10.476253 5 C s 334 -8.592022 13 C s 149 5.173187 6 C s 228 -4.966093 9 C py 92 -4.816313 4 C px 147 4.303101 6 C py 95 -4.064782 4 C s 253 3.690814 10 N s 93 3.393409 4 C py 120 3.029692 5 C py Vector 199 Occ=0.000000D+00 E= 1.357945D+00 MO Center= 2.5D-01, 8.8D-04, 1.1D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 15.750859 7 C s 226 -9.274792 9 C s 145 -9.104188 6 C s 227 -7.994692 9 C px 149 5.580621 6 C s 95 -5.529198 4 C s 173 -5.257558 7 C px 146 4.821556 6 C px 118 4.074705 5 C s 365 -4.031832 14 O s Vector 200 Occ=0.000000D+00 E= 1.362872D+00 MO Center= -4.8D-01, -1.1D-01, -1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.801794 6 C s 95 -9.523472 4 C s 334 5.646199 13 C s 118 5.393959 5 C s 172 -5.282204 7 C s 232 -4.981524 9 C py 91 -4.846644 4 C s 178 4.479554 7 C py 14 -4.372497 1 O s 227 4.050865 9 C px Vector 201 Occ=0.000000D+00 E= 1.374959D+00 MO Center= 3.6D-01, 2.7D-01, 2.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 10.330166 5 C s 145 -7.894941 6 C s 172 7.138537 7 C s 92 -5.149471 4 C px 14 -4.420996 1 O s 226 -4.293532 9 C s 146 3.613205 6 C px 120 3.552059 5 C py 365 3.235935 14 O s 311 -3.087977 12 O s Vector 202 Occ=0.000000D+00 E= 1.397287D+00 MO Center= 2.1D-01, -6.8D-01, -6.1D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 14.360389 6 C s 118 -11.161486 5 C s 37 8.100835 2 N s 120 -6.992509 5 C py 41 5.549689 2 N s 146 -5.351956 6 C px 172 -5.322631 7 C s 93 5.114400 4 C py 68 -4.410724 3 O s 92 4.328445 4 C px Vector 203 Occ=0.000000D+00 E= 1.405511D+00 MO Center= -5.7D-01, 1.4D-01, -3.9D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 -7.680502 7 C s 41 6.987758 2 N s 227 6.821821 9 C px 149 -5.479883 6 C s 336 5.066135 13 C py 311 4.940681 12 O s 95 4.013703 4 C s 340 3.909547 13 C py 118 3.679394 5 C s 284 -3.653405 11 O s Vector 204 Occ=0.000000D+00 E= 1.414391D+00 MO Center= 4.9D-01, -1.1D-01, 1.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 9.480009 13 C s 91 -5.840976 4 C s 227 5.804517 9 C px 93 -5.354846 4 C py 284 -5.307439 11 O s 14 4.722924 1 O s 68 -4.581297 3 O s 42 -4.338354 2 N px 253 4.012480 10 N s 311 3.871025 12 O s Vector 205 Occ=0.000000D+00 E= 1.423518D+00 MO Center= 5.8D-01, 3.6D-01, 3.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.944509 7 C s 227 -4.598113 9 C px 257 -3.831245 10 N s 173 -3.507856 7 C px 14 -3.220430 1 O s 118 3.124647 5 C s 226 -2.583686 9 C s 145 -2.518597 6 C s 334 -2.458367 13 C s 38 2.429703 2 N px Vector 206 Occ=0.000000D+00 E= 1.429083D+00 MO Center= -2.9D-02, 3.9D-01, 1.7D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.375301 7 C s 147 -6.064922 6 C py 119 -5.964054 5 C px 340 -5.680255 13 C py 14 -5.259758 1 O s 334 -4.911068 13 C s 68 4.643552 3 O s 92 -4.592509 4 C px 42 4.256751 2 N px 257 3.805103 10 N s Vector 207 Occ=0.000000D+00 E= 1.449634D+00 MO Center= 3.6D-01, 1.6D-01, 7.6D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -8.609948 13 C s 226 8.530609 9 C s 173 5.215339 7 C px 335 -4.737306 13 C px 228 -4.705734 9 C py 172 -4.290730 7 C s 91 4.261634 4 C s 227 4.139446 9 C px 68 3.939243 3 O s 150 -3.563607 6 C px Vector 208 Occ=0.000000D+00 E= 1.459963D+00 MO Center= 1.8D-01, -7.5D-01, -2.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 147 7.396514 6 C py 149 -6.685354 6 C s 95 6.323749 4 C s 334 -5.600057 13 C s 174 5.246876 7 C py 173 -5.109536 7 C px 118 5.077695 5 C s 172 -4.630362 7 C s 228 -3.602025 9 C py 257 3.425460 10 N s Vector 209 Occ=0.000000D+00 E= 1.472977D+00 MO Center= 3.4D-02, -6.0D-01, -9.4D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.052934 5 C s 92 -8.226797 4 C px 68 7.695355 3 O s 334 7.486236 13 C s 91 -6.793247 4 C s 149 6.792784 6 C s 42 6.425244 2 N px 14 -6.352667 1 O s 95 -6.382883 4 C s 119 -6.074487 5 C px Vector 210 Occ=0.000000D+00 E= 1.487432D+00 MO Center= 4.2D-01, -6.2D-01, -6.1D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 12.587962 7 C s 119 -11.774003 5 C px 91 -11.204556 4 C s 92 -9.594274 4 C px 147 -9.553521 6 C py 118 8.051097 5 C s 174 -5.784439 7 C py 93 4.683640 4 C py 145 -4.441283 6 C s 334 -3.748031 13 C s Vector 211 Occ=0.000000D+00 E= 1.498717D+00 MO Center= 1.1D-02, -3.4D-01, -1.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 19.478329 13 C s 91 -10.015926 4 C s 93 -8.869932 4 C py 95 8.268735 4 C s 145 -8.009889 6 C s 149 -7.657218 6 C s 173 6.839089 7 C px 92 6.404593 4 C px 227 6.082780 9 C px 337 4.984173 13 C pz Vector 212 Occ=0.000000D+00 E= 1.508972D+00 MO Center= 3.2D-01, -3.3D-01, -1.8D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.674517 6 C s 95 -6.296129 4 C s 91 5.959714 4 C s 177 -2.854735 7 C px 92 2.810733 4 C px 341 -2.612319 13 C pz 119 2.555703 5 C px 334 -2.547396 13 C s 337 2.459444 13 C pz 98 2.186940 4 C pz Vector 213 Occ=0.000000D+00 E= 1.523918D+00 MO Center= 3.2D-01, -2.4D-01, -4.7D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 14.794447 9 C s 334 -9.796203 13 C s 145 6.198699 6 C s 147 -6.165422 6 C py 93 6.030806 4 C py 284 5.971909 11 O s 173 5.815177 7 C px 119 -5.640178 5 C px 41 5.535375 2 N s 257 -5.092463 10 N s Vector 214 Occ=0.000000D+00 E= 1.528568D+00 MO Center= 2.8D-01, -3.5D-01, -1.0D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.173589 6 C s 95 -6.126450 4 C s 226 -5.831347 9 C s 68 5.585108 3 O s 336 5.512230 13 C py 41 -4.995006 2 N s 92 -4.370756 4 C px 42 3.938910 2 N px 93 3.400607 4 C py 284 -3.386434 11 O s Vector 215 Occ=0.000000D+00 E= 1.537531D+00 MO Center= -2.9D-01, 8.3D-01, -2.0D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.023601 13 C s 226 -6.796027 9 C s 91 -5.867008 4 C s 118 5.563798 5 C s 93 -5.041852 4 C py 172 4.704742 7 C s 284 4.524091 11 O s 257 -4.459954 10 N s 145 -4.362402 6 C s 173 -3.830799 7 C px Vector 216 Occ=0.000000D+00 E= 1.549291D+00 MO Center= 6.5D-01, -2.9D-01, 1.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 9.883603 6 C s 95 -8.671768 4 C s 145 -8.007985 6 C s 147 -7.214495 6 C py 119 -6.202527 5 C px 173 5.986727 7 C px 174 -5.462273 7 C py 226 5.281909 9 C s 91 -4.950731 4 C s 172 4.639663 7 C s Vector 217 Occ=0.000000D+00 E= 1.552260D+00 MO Center= 5.2D-01, -4.9D-01, 5.0D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 11.561399 4 C s 226 10.397868 9 C s 172 -10.290952 7 C s 118 -8.992164 5 C s 227 7.485393 9 C px 173 6.523840 7 C px 145 5.934863 6 C s 120 -5.783094 5 C py 334 -5.285371 13 C s 124 -4.680393 5 C py Vector 218 Occ=0.000000D+00 E= 1.576482D+00 MO Center= -3.8D-01, -4.1D-02, -3.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 13.808881 9 C s 172 -10.773622 7 C s 118 -8.958184 5 C s 173 8.283743 7 C px 227 6.693000 9 C px 92 3.820610 4 C px 145 3.746463 6 C s 336 -3.261478 13 C py 120 -3.194322 5 C py 147 -2.901128 6 C py Vector 219 Occ=0.000000D+00 E= 1.590306D+00 MO Center= 4.7D-01, -1.4D-01, 7.0D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 11.298315 13 C s 227 6.820870 9 C px 118 -5.355358 5 C s 226 -5.284430 9 C s 68 4.660505 3 O s 150 -4.448478 6 C px 173 4.387129 7 C px 172 -3.737560 7 C s 229 3.575182 9 C pz 91 3.554092 4 C s Vector 220 Occ=0.000000D+00 E= 1.602223D+00 MO Center= 1.5D+00, 9.3D-01, 7.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 5.668113 13 C s 227 5.164241 9 C px 95 5.008181 4 C s 149 -4.197845 6 C s 401 -4.216495 17 H s 203 3.949422 8 O s 150 3.758491 6 C px 174 -3.099762 7 C py 118 2.980061 5 C s 145 -2.920636 6 C s Vector 221 Occ=0.000000D+00 E= 1.614529D+00 MO Center= -4.4D-01, 5.4D-01, -2.8D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 13.343467 4 C s 145 8.192895 6 C s 118 -7.698669 5 C s 334 -7.007113 13 C s 172 -5.831793 7 C s 119 4.383237 5 C px 336 3.921293 13 C py 174 3.332785 7 C py 147 3.060611 6 C py 361 -2.859293 14 O s Vector 222 Occ=0.000000D+00 E= 1.639740D+00 MO Center= 1.2D-02, -1.0D-01, 1.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.766075 7 C s 226 -8.541988 9 C s 149 7.662417 6 C s 334 6.527199 13 C s 95 -5.580824 4 C s 118 4.484845 5 C s 411 -4.218021 18 H s 173 -3.557429 7 C px 227 -2.987649 9 C px 146 2.925314 6 C px Vector 223 Occ=0.000000D+00 E= 1.651803D+00 MO Center= 6.7D-01, -2.1D-01, -2.5D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 5.390925 13 C s 284 -4.456322 11 O s 150 4.302433 6 C px 145 -4.153112 6 C s 177 -3.831789 7 C px 258 -3.699306 10 N px 149 3.111862 6 C s 68 -3.010200 3 O s 93 -3.006411 4 C py 199 -2.985329 8 O s Vector 224 Occ=0.000000D+00 E= 1.680888D+00 MO Center= 8.3D-02, -5.8D-01, -2.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.801549 6 C s 95 -4.082837 4 C s 365 -3.592833 14 O s 336 -2.744424 13 C py 226 2.608710 9 C s 177 -2.500578 7 C px 150 2.286699 6 C px 284 2.243795 11 O s 257 -2.210288 10 N s 91 -2.186987 4 C s Vector 225 Occ=0.000000D+00 E= 1.689018D+00 MO Center= -9.0D-02, 1.3D-01, -6.4D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.548889 4 C s 226 4.733718 9 C s 173 3.157710 7 C px 172 -3.075366 7 C s 361 -2.775297 14 O s 227 2.739963 9 C px 336 2.448725 13 C py 118 -1.888033 5 C s 37 -1.574342 2 N s 124 -1.501175 5 C py Vector 226 Occ=0.000000D+00 E= 1.726152D+00 MO Center= 8.3D-03, -9.8D-02, 3.0D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -6.393690 10 N s 149 5.928956 6 C s 172 5.386249 7 C s 91 -5.174068 4 C s 227 -4.237314 9 C px 95 -3.854716 4 C s 336 -3.766242 13 C py 231 -3.411238 9 C px 284 2.965614 11 O s 253 -2.913546 10 N s Vector 227 Occ=0.000000D+00 E= 1.730060D+00 MO Center= -2.8D-01, -6.9D-02, -1.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.404072 10 N s 91 5.231838 4 C s 284 -5.158969 11 O s 253 4.619152 10 N s 232 -3.992001 9 C py 336 3.984687 13 C py 228 -3.809396 9 C py 226 -3.299964 9 C s 334 -3.038004 13 C s 118 -2.932290 5 C s Vector 228 Occ=0.000000D+00 E= 1.746522D+00 MO Center= 1.7D-01, -1.1D-01, 6.1D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.554107 6 C s 95 -7.362491 4 C s 172 -6.993618 7 C s 91 5.914875 4 C s 145 4.368707 6 C s 411 -4.208440 18 H s 335 -4.155281 13 C px 150 -3.452113 6 C px 124 -3.243666 5 C py 233 -3.085972 9 C pz Vector 229 Occ=0.000000D+00 E= 1.755300D+00 MO Center= 1.8D-01, -1.1D-01, 2.3D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.379752 10 N s 149 -3.871032 6 C s 41 -3.720229 2 N s 68 3.627468 3 O s 311 -3.630831 12 O s 95 3.284284 4 C s 253 3.211553 10 N s 118 -3.048746 5 C s 228 -3.061706 9 C py 91 2.905498 4 C s Vector 230 Occ=0.000000D+00 E= 1.782737D+00 MO Center= -2.8D-01, 2.7D-01, 1.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 3.832882 2 N s 118 -3.840304 5 C s 172 3.364752 7 C s 149 3.218733 6 C s 228 -2.991812 9 C py 257 2.725661 10 N s 95 -2.699522 4 C s 92 2.617476 4 C px 335 -2.564432 13 C px 226 -2.423181 9 C s Vector 231 Occ=0.000000D+00 E= 1.795175D+00 MO Center= -3.3D-01, -1.3D-02, -2.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.010105 13 C s 93 -5.075375 4 C py 37 -4.307180 2 N s 257 -4.014705 10 N s 335 3.875661 13 C px 311 3.005488 12 O s 91 -2.946800 4 C s 120 2.878731 5 C py 228 2.892708 9 C py 381 2.193747 15 H s Vector 232 Occ=0.000000D+00 E= 1.800103D+00 MO Center= -2.0D-01, -2.1D-01, -4.9D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 11.135705 4 C s 257 7.956142 10 N s 37 -5.148254 2 N s 334 -4.211279 13 C s 199 -3.638060 8 O s 311 -3.587390 12 O s 146 -3.554944 6 C px 336 3.547290 13 C py 150 -3.471023 6 C px 284 -3.371676 11 O s Vector 233 Occ=0.000000D+00 E= 1.813206D+00 MO Center= -3.6D-01, 2.1D-01, 2.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 12.872878 9 C s 41 10.266968 2 N s 257 8.662308 10 N s 95 -8.285670 4 C s 149 7.439383 6 C s 172 -6.958465 7 C s 311 -6.027201 12 O s 253 -5.423863 10 N s 68 -3.834022 3 O s 14 -3.685689 1 O s Vector 234 Occ=0.000000D+00 E= 1.823629D+00 MO Center= -8.8D-01, -1.4D+00, -4.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 15.906155 2 N s 14 -8.187766 1 O s 226 -7.635392 9 C s 97 5.727047 4 C py 95 -5.621891 4 C s 68 -5.410773 3 O s 257 -5.279748 10 N s 149 5.170504 6 C s 253 4.860104 10 N s 10 3.923161 1 O s Vector 235 Occ=0.000000D+00 E= 1.842712D+00 MO Center= 1.2D-01, 5.2D-01, 2.0D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 14.382940 4 C s 118 -11.636175 5 C s 334 -11.518168 13 C s 226 10.025377 9 C s 145 7.892966 6 C s 257 -7.729361 10 N s 284 7.636707 11 O s 172 -7.456065 7 C s 146 -5.772293 6 C px 150 -4.679858 6 C px Vector 236 Occ=0.000000D+00 E= 1.855291D+00 MO Center= 9.0D-01, -1.8D-01, 2.0D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 17.691915 5 C s 145 -15.186430 6 C s 91 -12.552792 4 C s 172 9.827171 7 C s 37 4.397278 2 N s 93 3.347517 4 C py 199 -3.183759 8 O s 95 -3.105352 4 C s 150 -2.769359 6 C px 390 2.765960 16 H s Vector 237 Occ=0.000000D+00 E= 1.863828D+00 MO Center= -2.9D-01, 2.3D-01, 1.2D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.009642 10 N s 227 7.693341 9 C px 253 6.076862 10 N s 173 5.530604 7 C px 14 4.881503 1 O s 228 -4.665599 9 C py 255 -4.020785 10 N py 119 -3.431462 5 C px 147 -3.100188 6 C py 91 -2.877645 4 C s Vector 238 Occ=0.000000D+00 E= 1.869249D+00 MO Center= -1.3D-01, -4.3D-01, -9.9D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -7.164677 6 C s 95 7.042047 4 C s 227 6.435357 9 C px 91 -5.062882 4 C s 172 -5.079770 7 C s 173 5.006043 7 C px 311 -4.326633 12 O s 336 4.256293 13 C py 118 4.214347 5 C s 93 3.874390 4 C py Vector 239 Occ=0.000000D+00 E= 1.887495D+00 MO Center= 7.1D-02, 8.1D-01, 1.7D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -4.600608 12 O s 284 4.203375 11 O s 41 -3.806435 2 N s 341 2.620219 13 C pz 260 2.414296 10 N pz 390 2.326563 16 H s 91 2.246934 4 C s 258 2.152609 10 N px 257 2.140991 10 N s 365 2.010735 14 O s Vector 240 Occ=0.000000D+00 E= 1.928450D+00 MO Center= -6.7D-01, -1.9D+00, -5.8D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 10.537899 3 O s 14 -9.493556 1 O s 42 7.799217 2 N px 43 -5.096857 2 N py 284 3.957169 11 O s 118 3.882311 5 C s 64 -3.558264 3 O s 10 3.337958 1 O s 311 -3.092017 12 O s 340 -2.976450 13 C py Vector 241 Occ=0.000000D+00 E= 1.946105D+00 MO Center= 1.5D-01, 5.7D-01, 3.9D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 16.664814 6 C s 118 -13.055675 5 C s 149 -9.063157 6 C s 95 8.244841 4 C s 91 7.472634 4 C s 334 -7.175564 13 C s 172 -6.470851 7 C s 120 -5.420594 5 C py 257 5.110084 10 N s 311 -4.907294 12 O s Vector 242 Occ=0.000000D+00 E= 1.953237D+00 MO Center= 1.7D-01, 2.9D-01, 3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 19.206852 6 C s 118 -16.680246 5 C s 172 -9.537579 7 C s 311 9.444246 12 O s 334 -8.816439 13 C s 41 7.802654 2 N s 93 7.077595 4 C py 120 -6.880704 5 C py 284 -6.420477 11 O s 14 -6.087705 1 O s Vector 243 Occ=0.000000D+00 E= 1.972130D+00 MO Center= -9.3D-02, 1.3D-01, 8.6D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.657029 7 C s 226 -8.286266 9 C s 118 7.186072 5 C s 145 -5.788449 6 C s 14 -4.457243 1 O s 93 -3.690489 4 C py 146 2.897370 6 C px 254 2.880487 10 N px 284 -2.883191 11 O s 227 -2.820401 9 C px Vector 244 Occ=0.000000D+00 E= 1.986753D+00 MO Center= 1.5D-01, 1.1D+00, 5.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.252335 6 C s 254 -3.541176 10 N px 37 3.401441 2 N s 255 3.160847 10 N py 228 3.120572 9 C py 118 -3.020427 5 C s 253 -2.886611 10 N s 93 2.745637 4 C py 311 -2.369096 12 O s 91 -2.347098 4 C s Vector 245 Occ=0.000000D+00 E= 1.993254D+00 MO Center= 3.8D-01, -1.5D-01, -2.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.130703 5 C s 334 -8.624969 13 C s 226 5.688843 9 C s 93 4.273045 4 C py 92 -4.094228 4 C px 380 -3.535414 15 H s 37 3.443038 2 N s 336 3.265646 13 C py 149 2.947672 6 C s 257 -2.763338 10 N s Vector 246 Occ=0.000000D+00 E= 2.014257D+00 MO Center= -5.9D-01, -1.1D+00, -5.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.273624 13 C s 228 4.512139 9 C py 38 -3.909776 2 N px 229 3.386852 9 C pz 118 -3.268123 5 C s 336 3.208312 13 C py 64 -2.768222 3 O s 10 2.610059 1 O s 365 2.355563 14 O s 174 -2.314369 7 C py Vector 247 Occ=0.000000D+00 E= 2.037359D+00 MO Center= 1.8D-02, -5.6D-02, -1.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.519384 13 C s 118 6.191865 5 C s 91 -4.336887 4 C s 228 4.224497 9 C py 172 -3.836571 7 C s 227 3.830075 9 C px 229 3.678944 9 C pz 41 3.266722 2 N s 93 -3.239048 4 C py 336 2.988537 13 C py Vector 248 Occ=0.000000D+00 E= 2.049779D+00 MO Center= -3.6D-01, 1.4D+00, 5.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 9.062642 7 C s 227 -7.955406 9 C px 256 4.963327 10 N pz 37 4.857715 2 N s 307 -4.039198 12 O s 173 -3.907791 7 C px 93 3.688237 4 C py 255 3.693054 10 N py 92 3.662257 4 C px 280 3.269082 11 O s Vector 249 Occ=0.000000D+00 E= 2.072075D+00 MO Center= -2.1D-01, -5.7D-02, -4.6D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.314125 6 C s 226 8.673800 9 C s 172 -8.387844 7 C s 174 5.409456 7 C py 228 -5.193692 9 C py 334 -4.039829 13 C s 91 -3.970212 4 C s 336 -3.881693 13 C py 337 -2.912335 13 C pz 41 -2.836892 2 N s Vector 250 Occ=0.000000D+00 E= 2.098805D+00 MO Center= -4.0D-01, -8.0D-01, -3.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 10.366559 7 C s 336 9.507624 13 C py 92 -8.852556 4 C px 145 -8.737064 6 C s 226 -8.461215 9 C s 93 8.093408 4 C py 118 7.664068 5 C s 174 -5.924191 7 C py 38 5.787159 2 N px 228 4.672936 9 C py Vector 251 Occ=0.000000D+00 E= 2.123280D+00 MO Center= 4.5D-04, 4.8D-01, 2.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 4.657421 9 C s 172 4.496247 7 C s 336 -4.404922 13 C py 253 -4.180066 10 N s 91 -4.028604 4 C s 145 -3.117363 6 C s 257 3.061678 10 N s 227 -2.392602 9 C px 149 -2.289388 6 C s 39 -2.120103 2 N py Vector 252 Occ=0.000000D+00 E= 2.137505D+00 MO Center= -8.4D-02, 3.3D-01, -3.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.875368 13 C s 95 4.516084 4 C s 37 4.470720 2 N s 149 -4.108367 6 C s 91 -3.974129 4 C s 118 -3.077612 5 C s 145 3.064244 6 C s 257 -2.832215 10 N s 92 2.641841 4 C px 253 2.653130 10 N s Vector 253 Occ=0.000000D+00 E= 2.158509D+00 MO Center= 1.8D-01, 4.1D-02, 1.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 9.191987 7 C s 227 -7.764166 9 C px 37 -6.470925 2 N s 173 -4.738847 7 C px 118 4.102224 5 C s 336 -4.042763 13 C py 145 -4.004087 6 C s 226 -3.765774 9 C s 334 -3.604952 13 C s 229 -2.908459 9 C pz Vector 254 Occ=0.000000D+00 E= 2.170866D+00 MO Center= -3.2D-01, 6.3D-01, 1.9D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 7.329197 10 N s 226 -3.976629 9 C s 149 3.586602 6 C s 95 -2.870295 4 C s 390 2.214868 16 H s 199 -2.185300 8 O s 227 1.996288 9 C px 257 -1.860537 10 N s 162 -1.718556 6 C d 2 380 -1.702940 15 H s Vector 255 Occ=0.000000D+00 E= 2.174888D+00 MO Center= 3.2D-01, 2.0D-01, 6.9D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 6.101280 9 C s 172 -5.034721 7 C s 145 4.138341 6 C s 253 -3.204568 10 N s 334 -3.061710 13 C s 149 -2.870277 6 C s 173 2.729032 7 C px 95 2.404435 4 C s 336 2.339972 13 C py 146 -2.295410 6 C px Vector 256 Occ=0.000000D+00 E= 2.194312D+00 MO Center= 3.6D-01, -9.8D-01, -8.2D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -8.262957 5 C s 92 7.517840 4 C px 37 5.976893 2 N s 226 5.437580 9 C s 39 4.040953 2 N py 119 3.940579 5 C px 336 -3.858642 13 C py 145 3.756808 6 C s 253 -3.599630 10 N s 227 -3.569186 9 C px Vector 257 Occ=0.000000D+00 E= 2.246112D+00 MO Center= -4.4D-01, -6.2D-01, -4.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.769280 4 C s 336 5.496250 13 C py 37 -5.081823 2 N s 149 3.470981 6 C s 172 -3.388944 7 C s 380 -3.199655 15 H s 95 -2.971334 4 C s 390 2.697142 16 H s 227 2.395933 9 C px 131 -2.347189 5 C d -2 Vector 258 Occ=0.000000D+00 E= 2.275719D+00 MO Center= -6.9D-01, -1.7D+00, -6.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.148152 4 C s 118 -2.839777 5 C s 226 -2.594595 9 C s 145 2.249769 6 C s 253 2.163829 10 N s 149 -1.948271 6 C s 95 1.632327 4 C s 334 1.595916 13 C s 119 1.449313 5 C px 37 -1.407808 2 N s Vector 259 Occ=0.000000D+00 E= 2.301953D+00 MO Center= -3.4D-02, 4.7D-01, 1.4D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.743393 7 C s 145 -6.316300 6 C s 334 5.854661 13 C s 149 4.894569 6 C s 228 4.830979 9 C py 91 -4.420794 4 C s 95 -4.205497 4 C s 226 -3.885742 9 C s 174 -3.824062 7 C py 227 -3.584836 9 C px Vector 260 Occ=0.000000D+00 E= 2.332253D+00 MO Center= -3.6D-01, 1.2D+00, 6.0D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.080119 9 C s 334 1.860393 13 C s 336 -1.796538 13 C py 174 -1.782422 7 C py 173 1.719723 7 C px 253 -1.728246 10 N s 228 1.703129 9 C py 118 -1.668795 5 C s 91 -1.480500 4 C s 147 -1.435689 6 C py Vector 261 Occ=0.000000D+00 E= 2.371725D+00 MO Center= -4.7D-01, 1.3D-02, -6.4D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.855365 6 C s 172 4.660295 7 C s 95 -4.016925 4 C s 145 -3.795702 6 C s 226 -2.979150 9 C s 227 -2.873295 9 C px 334 2.586711 13 C s 118 2.573661 5 C s 228 2.547044 9 C py 253 -2.483666 10 N s Vector 262 Occ=0.000000D+00 E= 2.420532D+00 MO Center= -6.2D-01, 3.5D-01, -2.4D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.452117 13 C s 91 -4.972297 4 C s 361 -4.202688 14 O s 118 3.901744 5 C s 226 -3.673078 9 C s 199 3.260436 8 O s 172 2.687860 7 C s 173 -2.564520 7 C px 93 -2.163663 4 C py 227 -2.152831 9 C px Vector 263 Occ=0.000000D+00 E= 2.441823D+00 MO Center= 3.0D-01, -2.0D-01, -2.3D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.513260 13 C s 199 6.891714 8 O s 226 -5.220387 9 C s 400 -5.138403 17 H s 91 -4.060620 4 C s 118 3.784614 5 C s 227 3.216293 9 C px 390 -2.936862 16 H s 228 2.834860 9 C py 380 2.511027 15 H s Vector 264 Occ=0.000000D+00 E= 2.479685D+00 MO Center= -3.6D-02, 7.0D-01, 1.9D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 5.075222 13 C s 400 -3.727301 17 H s 199 3.231251 8 O s 226 -2.950536 9 C s 149 2.065375 6 C s 200 1.995103 8 O px 118 1.640779 5 C s 361 -1.647289 14 O s 227 1.603463 9 C px 228 1.586087 9 C py Vector 265 Occ=0.000000D+00 E= 2.517511D+00 MO Center= -2.9D-02, 2.7D-01, -6.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 361 6.773086 14 O s 199 6.447255 8 O s 172 -5.944302 7 C s 149 -4.761828 6 C s 337 4.304456 13 C pz 420 -3.827479 19 H s 95 3.479452 4 C s 227 3.198289 9 C px 226 -2.958818 9 C s 174 -2.896099 7 C py Vector 266 Occ=0.000000D+00 E= 2.544395D+00 MO Center= 1.4D+00, 1.3D+00, 6.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 6.318973 8 O s 172 -4.788237 7 C s 203 4.805659 8 O s 149 -4.301906 6 C s 95 4.149648 4 C s 174 -3.547989 7 C py 361 -3.375028 14 O s 178 -3.261420 7 C py 173 -3.074825 7 C px 201 -2.987200 8 O py Vector 267 Occ=0.000000D+00 E= 2.564716D+00 MO Center= -5.7D-01, 3.3D-01, -1.1D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.495035 6 C s 95 -7.465082 4 C s 336 6.752664 13 C py 420 -6.374415 19 H s 226 -5.841836 9 C s 92 -4.347184 4 C px 172 4.250447 7 C s 93 3.939208 4 C py 365 -3.675192 14 O s 231 -3.433854 9 C px Vector 268 Occ=0.000000D+00 E= 2.593564D+00 MO Center= 6.4D-01, 8.1D-01, 2.6D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 9.547739 7 C s 91 -7.399820 4 C s 226 -7.089269 9 C s 334 6.212002 13 C s 199 -4.381482 8 O s 400 3.889086 17 H s 390 -3.349798 16 H s 162 2.882595 6 C d 2 145 -2.754712 6 C s 380 2.687990 15 H s Vector 269 Occ=0.000000D+00 E= 2.627907D+00 MO Center= 1.6D+00, 1.1D+00, 7.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.168689 7 C s 149 4.123669 6 C s 95 -4.038549 4 C s 189 3.272478 7 C d 2 390 -3.281661 16 H s 162 2.882546 6 C d 2 361 2.470074 14 O s 380 2.465573 15 H s 226 -2.400750 9 C s 147 -2.144411 6 C py Vector 270 Occ=0.000000D+00 E= 2.690492D+00 MO Center= -7.8D-01, -1.1D-01, -5.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 5.606737 10 N s 334 5.459170 13 C s 118 4.924881 5 C s 37 4.852603 2 N s 91 -4.661068 4 C s 10 -4.163543 1 O s 280 -4.181591 11 O s 226 -3.334701 9 C s 307 -2.615888 12 O s 12 -2.360673 1 O py Vector 271 Occ=0.000000D+00 E= 2.705965D+00 MO Center= -2.7D-01, 1.0D-01, 3.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 5.952153 10 N s 307 -4.535940 12 O s 10 4.265543 1 O s 37 -4.222947 2 N s 91 3.534881 4 C s 257 -2.916923 10 N s 12 2.433514 1 O py 118 -2.409859 5 C s 280 -2.263326 11 O s 310 2.245189 12 O pz Vector 272 Occ=0.000000D+00 E= 2.714687D+00 MO Center= -1.2D+00, -1.5D+00, -5.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 7.034528 2 N s 64 -5.653943 3 O s 149 4.511674 6 C s 336 -4.056677 13 C py 65 -3.695633 3 O px 95 -3.696498 4 C s 118 -3.355910 5 C s 38 -2.766309 2 N px 280 2.694337 11 O s 92 2.497856 4 C px Vector 273 Occ=0.000000D+00 E= 2.741455D+00 MO Center= -9.2D-01, 2.1D+00, 7.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 6.440878 11 O s 307 -6.333711 12 O s 256 5.728715 10 N pz 254 5.624937 10 N px 149 5.441358 6 C s 172 5.449558 7 C s 227 -5.251556 9 C px 95 -5.165474 4 C s 334 -3.859106 13 C s 281 3.536103 11 O px Vector 274 Occ=0.000000D+00 E= 2.764658D+00 MO Center= -6.8D-01, -1.6D+00, -4.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -8.045912 6 C s 95 7.629692 4 C s 38 -6.510346 2 N px 64 -6.065988 3 O s 10 5.031062 1 O s 39 4.404570 2 N py 92 4.042802 4 C px 65 -3.667784 3 O px 14 3.529509 1 O s 334 3.420155 13 C s Vector 275 Occ=0.000000D+00 E= 2.809483D+00 MO Center= 1.6D-01, 4.0D-01, 2.1D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -10.327512 6 C s 95 9.617129 4 C s 177 3.247930 7 C px 178 -3.082841 7 C py 226 2.947076 9 C s 92 -2.923467 4 C px 38 2.426147 2 N px 39 -2.305129 2 N py 239 -2.229719 9 C d -2 123 2.137715 5 C px Vector 276 Occ=0.000000D+00 E= 2.841377D+00 MO Center= -2.9D-01, -1.2D+00, -1.7D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 6.844935 2 N s 334 5.458161 13 C s 226 -4.583896 9 C s 257 4.242717 10 N s 91 -3.621497 4 C s 68 -2.549170 3 O s 284 -2.266393 11 O s 10 2.055211 1 O s 149 -1.850375 6 C s 39 1.784162 2 N py Vector 277 Occ=0.000000D+00 E= 2.862867D+00 MO Center= -5.7D-01, 9.2D-01, 3.7D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.748696 10 N s 41 -4.888781 2 N s 95 -4.803644 4 C s 149 4.150889 6 C s 284 -4.027741 11 O s 336 3.380552 13 C py 226 -3.216403 9 C s 68 2.634814 3 O s 91 2.602864 4 C s 340 -2.372283 13 C py Vector 278 Occ=0.000000D+00 E= 2.916954D+00 MO Center= 9.0D-01, -6.5D-01, 3.9D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -4.296512 13 C s 41 4.084608 2 N s 68 -2.388201 3 O s 93 2.149908 4 C py 361 1.894519 14 O s 335 -1.735186 13 C px 149 -1.579953 6 C s 37 1.369251 2 N s 257 1.277210 10 N s 118 -1.226595 5 C s Vector 279 Occ=0.000000D+00 E= 2.926689D+00 MO Center= 1.7D+00, -2.8D-01, 4.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 -3.458634 2 N s 14 3.299111 1 O s 380 -3.149610 15 H s 172 -2.473820 7 C s 390 -2.166979 16 H s 257 -2.150661 10 N s 334 -1.894575 13 C s 118 1.842796 5 C s 149 -1.842370 6 C s 146 1.729485 6 C px Vector 280 Occ=0.000000D+00 E= 2.995378D+00 MO Center= 1.3D+00, 3.2D-01, 4.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.974313 6 C s 95 -7.195083 4 C s 172 -5.075868 7 C s 226 4.999913 9 C s 173 3.427108 7 C px 118 -2.745631 5 C s 231 -2.661948 9 C px 150 -2.553136 6 C px 227 2.469894 9 C px 146 -2.363512 6 C px Vector 281 Occ=0.000000D+00 E= 3.012193D+00 MO Center= 1.3D+00, -6.2D-03, 3.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.763228 9 C s 173 2.350071 7 C px 41 2.039247 2 N s 257 -1.848725 10 N s 232 1.705358 9 C py 119 -1.657201 5 C px 147 -1.587910 6 C py 14 -1.461725 1 O s 145 -1.384855 6 C s 253 -1.338548 10 N s Vector 282 Occ=0.000000D+00 E= 3.033474D+00 MO Center= -5.5D-01, 4.0D-01, -8.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.874216 13 C s 172 -4.208827 7 C s 93 -3.963126 4 C py 340 3.241778 13 C py 336 -3.097998 13 C py 92 3.026881 4 C px 410 -2.422986 18 H s 227 2.380007 9 C px 95 2.274641 4 C s 91 -2.251355 4 C s Vector 283 Occ=0.000000D+00 E= 3.054868D+00 MO Center= 1.1D+00, -5.3D-01, 1.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.036882 6 C s 91 4.808047 4 C s 334 -4.741101 13 C s 149 -4.013365 6 C s 95 3.418926 4 C s 118 -3.303536 5 C s 120 -3.168088 5 C py 93 2.717767 4 C py 41 -2.189919 2 N s 174 2.078113 7 C py Vector 284 Occ=0.000000D+00 E= 3.142013D+00 MO Center= 3.1D-01, -8.2D-02, 3.7D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.863201 6 C s 95 3.773634 4 C s 334 -2.068816 13 C s 145 -1.739595 6 C s 118 1.684450 5 C s 232 1.404772 9 C py 257 -1.347325 10 N s 178 -1.236392 7 C py 120 1.227717 5 C py 361 1.230841 14 O s Vector 285 Occ=0.000000D+00 E= 3.192138D+00 MO Center= 7.4D-01, -6.7D-02, 1.5D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.501821 13 C s 340 -2.819960 13 C py 95 -2.019564 4 C s 145 -1.983762 6 C s 42 1.878435 2 N px 172 -1.845995 7 C s 149 1.774661 6 C s 232 1.761851 9 C py 199 1.735323 8 O s 14 -1.427645 1 O s Vector 286 Occ=0.000000D+00 E= 3.221661D+00 MO Center= 1.5D+00, -7.4D-01, 1.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 -4.556946 6 C px 91 4.490720 4 C s 120 -4.371802 5 C py 145 4.265929 6 C s 118 -3.869166 5 C s 172 -3.728206 7 C s 257 2.296296 10 N s 162 2.194708 6 C d 2 93 2.122894 4 C py 336 2.117400 13 C py Vector 287 Occ=0.000000D+00 E= 3.251020D+00 MO Center= 1.0D+00, -2.3D-01, 2.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.184482 4 C s 334 -1.519589 13 C s 337 1.367449 13 C pz 361 1.356678 14 O s 257 1.106598 10 N s 336 1.070566 13 C py 171 -0.906469 7 C pz 335 -0.801397 13 C px 117 -0.796482 5 C pz 172 -0.795257 7 C s Vector 288 Occ=0.000000D+00 E= 3.284873D+00 MO Center= 3.2D-01, 1.1D-01, 3.7D-03, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 6.019255 9 C s 334 -5.539664 13 C s 172 -4.200993 7 C s 149 -3.441799 6 C s 95 3.212986 4 C s 336 -3.115392 13 C py 410 2.824959 18 H s 228 -2.114992 9 C py 174 1.642941 7 C py 146 -1.497240 6 C px Vector 289 Occ=0.000000D+00 E= 3.355471D+00 MO Center= 5.6D-01, -3.2D-01, 1.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.534269 13 C s 410 -2.711561 18 H s 145 -2.677065 6 C s 226 -2.166686 9 C s 172 2.036000 7 C s 335 -1.931432 13 C px 118 1.400588 5 C s 37 -1.283443 2 N s 380 1.247242 15 H s 174 -0.908956 7 C py Vector 290 Occ=0.000000D+00 E= 3.381178D+00 MO Center= 1.0D+00, -4.2D-01, 1.7D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.980831 5 C s 410 -1.953865 18 H s 91 -1.930327 4 C s 253 1.876961 10 N s 226 -1.725212 9 C s 335 -1.488929 13 C px 145 -1.419949 6 C s 146 1.407650 6 C px 173 -1.234868 7 C px 172 1.189306 7 C s Vector 291 Occ=0.000000D+00 E= 3.394791D+00 MO Center= 3.8D-01, -4.1D-01, 2.0D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.549467 13 C s 336 4.916551 13 C py 145 -4.336650 6 C s 410 -3.818284 18 H s 226 -3.667387 9 C s 174 -3.448565 7 C py 118 3.175981 5 C s 228 3.005561 9 C py 146 2.737782 6 C px 227 2.678690 9 C px Vector 292 Occ=0.000000D+00 E= 3.436573D+00 MO Center= 8.2D-01, -5.3D-01, 9.8D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.742918 13 C s 91 -3.920151 4 C s 145 -2.747211 6 C s 228 2.059687 9 C py 149 -2.026177 6 C s 37 1.878668 2 N s 95 1.848551 4 C s 253 -1.851188 10 N s 93 -1.545742 4 C py 174 -1.431252 7 C py Vector 293 Occ=0.000000D+00 E= 3.439697D+00 MO Center= 6.3D-01, 4.5D-02, 1.7D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.985419 9 C s 334 -2.758410 13 C s 145 2.478562 6 C s 149 2.422129 6 C s 95 -2.119204 4 C s 37 1.885365 2 N s 93 1.642526 4 C py 185 1.501517 7 C d -2 257 1.402376 10 N s 172 -1.226384 7 C s Vector 294 Occ=0.000000D+00 E= 3.472557D+00 MO Center= 6.3D-01, -2.0D-01, 8.5D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.617804 4 C s 118 -4.241584 5 C s 145 2.941416 6 C s 172 -2.939423 7 C s 119 2.137461 5 C px 92 1.986598 4 C px 146 -1.918087 6 C px 174 1.715147 7 C py 120 -1.652334 5 C py 390 1.460876 16 H s Vector 295 Occ=0.000000D+00 E= 3.482512D+00 MO Center= 1.2D+00, -7.8D-01, 1.3D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.349606 5 C s 226 -3.840410 9 C s 93 2.992401 4 C py 173 -2.895903 7 C px 145 2.818289 6 C s 336 2.415916 13 C py 92 -2.353716 4 C px 334 -2.198844 13 C s 380 -1.961850 15 H s 390 -1.719053 16 H s Vector 296 Occ=0.000000D+00 E= 3.504532D+00 MO Center= 8.8D-01, -2.6D-01, 1.7D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.051863 5 C s 92 -2.545324 4 C px 336 2.039252 13 C py 253 -1.943737 10 N s 93 1.919574 4 C py 150 -1.905089 6 C px 37 -1.890542 2 N s 95 -1.705064 4 C s 41 1.695646 2 N s 410 -1.526033 18 H s Vector 297 Occ=0.000000D+00 E= 3.513389D+00 MO Center= 6.8D-01, -2.0D-01, 1.5D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.593128 4 C s 149 2.989205 6 C s 95 -2.935063 4 C s 118 -2.477769 5 C s 227 -2.381298 9 C px 92 2.086895 4 C px 119 1.949678 5 C px 173 -1.951846 7 C px 150 -1.733053 6 C px 231 -1.530197 9 C px Vector 298 Occ=0.000000D+00 E= 3.532393D+00 MO Center= 5.8D-01, -3.1D-01, 3.1D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 337 2.878124 13 C pz 334 2.531209 13 C s 145 -2.210348 6 C s 91 -2.087098 4 C s 162 1.790700 6 C d 2 361 1.716152 14 O s 284 1.618012 11 O s 365 1.607427 14 O s 311 -1.556612 12 O s 131 1.530029 5 C d -2 Vector 299 Occ=0.000000D+00 E= 3.559156D+00 MO Center= 4.6D-01, -1.7D-01, 7.3D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.080961 4 C s 95 -4.207548 4 C s 149 4.183300 6 C s 118 -3.281394 5 C s 172 -3.209080 7 C s 334 3.127693 13 C s 410 -2.124494 18 H s 336 2.094034 13 C py 229 2.024462 9 C pz 146 -1.945557 6 C px Vector 300 Occ=0.000000D+00 E= 3.594992D+00 MO Center= 1.0D+00, 5.2D-02, 3.1D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.915572 6 C s 172 -4.733832 7 C s 199 3.429356 8 O s 173 -2.346186 7 C px 226 -1.973021 9 C s 253 1.969161 10 N s 124 -1.873593 5 C py 91 1.841629 4 C s 201 -1.781879 8 O py 120 -1.772608 5 C py Vector 301 Occ=0.000000D+00 E= 3.619165D+00 MO Center= 1.0D+00, -1.0D-01, 2.5D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.029146 6 C s 95 -4.523145 4 C s 228 3.463654 9 C py 257 -3.101322 10 N s 174 -3.041833 7 C py 172 2.753786 7 C s 41 2.506273 2 N s 226 -2.369209 9 C s 334 2.344051 13 C s 203 1.914625 8 O s Vector 302 Occ=0.000000D+00 E= 3.647020D+00 MO Center= 9.0D-01, -7.1D-02, 2.0D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.886864 6 C s 149 -2.899540 6 C s 146 -2.870009 6 C px 95 2.535658 4 C s 172 -2.255728 7 C s 410 -1.585553 18 H s 361 -1.526637 14 O s 118 -1.517706 5 C s 174 1.483291 7 C py 391 1.471724 16 H s Vector 303 Occ=0.000000D+00 E= 3.672207D+00 MO Center= 6.6D-01, -3.6D-01, 3.4D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 2.732128 9 C px 118 -2.068779 5 C s 337 1.910905 13 C pz 226 -1.768117 9 C s 172 -1.565503 7 C s 361 1.490760 14 O s 334 1.453960 13 C s 365 1.358418 14 O s 37 1.319554 2 N s 253 1.321125 10 N s Vector 304 Occ=0.000000D+00 E= 3.691101D+00 MO Center= 1.2D+00, -9.7D-02, 2.6D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 2.811375 4 C px 336 -2.668416 13 C py 91 -1.909140 4 C s 145 -1.908753 6 C s 226 1.580254 9 C s 95 1.517821 4 C s 120 1.501413 5 C py 361 1.381208 14 O s 37 1.372476 2 N s 93 -1.365898 4 C py Vector 305 Occ=0.000000D+00 E= 3.700167D+00 MO Center= 7.1D-01, -2.0D-01, 8.4D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.474828 4 C s 149 4.254054 6 C s 95 -3.802783 4 C s 334 -2.679939 13 C s 335 -2.202209 13 C px 118 -2.149123 5 C s 229 -1.809258 9 C pz 227 -1.723063 9 C px 119 1.705849 5 C px 228 -1.656431 9 C py Vector 306 Occ=0.000000D+00 E= 3.725893D+00 MO Center= 8.5D-01, -3.8D-01, 1.2D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.327311 6 C s 118 -7.057207 5 C s 226 -4.380874 9 C s 120 -3.476612 5 C py 149 -3.442259 6 C s 146 -2.718439 6 C px 95 2.525917 4 C s 335 1.855922 13 C px 172 -1.734353 7 C s 177 1.733421 7 C px Vector 307 Occ=0.000000D+00 E= 3.754765D+00 MO Center= 3.8D-01, -1.8D-01, 5.9D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.107260 2 N s 118 -2.597224 5 C s 93 2.477393 4 C py 95 -2.079583 4 C s 120 -2.085090 5 C py 91 1.823853 4 C s 149 1.554501 6 C s 174 -1.261442 7 C py 226 1.097150 9 C s 199 1.033389 8 O s Vector 308 Occ=0.000000D+00 E= 3.759720D+00 MO Center= 6.2D-01, -3.4D-01, 3.7D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.273142 4 C s 118 -4.041418 5 C s 95 -3.941724 4 C s 149 3.940599 6 C s 334 -3.534892 13 C s 172 3.512696 7 C s 145 -3.042004 6 C s 226 2.156433 9 C s 337 -1.902122 13 C pz 92 1.864642 4 C px Vector 309 Occ=0.000000D+00 E= 3.768226D+00 MO Center= 2.6D-01, 8.8D-02, -6.1D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.730175 5 C s 336 4.482089 13 C py 92 -3.689862 4 C px 227 3.379238 9 C px 172 -3.229735 7 C s 93 3.021800 4 C py 145 -2.601853 6 C s 229 2.318824 9 C pz 334 -2.062550 13 C s 91 1.866558 4 C s Vector 310 Occ=0.000000D+00 E= 3.788936D+00 MO Center= 2.8D-01, -2.1D-01, -1.5D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.468812 13 C s 226 -5.775759 9 C s 337 4.381799 13 C pz 410 -3.573576 18 H s 149 -2.848640 6 C s 361 2.851853 14 O s 95 2.504325 4 C s 333 2.070811 13 C pz 91 -1.758919 4 C s 365 1.625564 14 O s Vector 311 Occ=0.000000D+00 E= 3.809666D+00 MO Center= 6.9D-01, -4.4D-01, 8.4D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 -6.092851 7 C s 118 5.787980 5 C s 92 -3.959273 4 C px 119 -2.777908 5 C px 227 2.555774 9 C px 145 2.510311 6 C s 91 -2.268719 4 C s 336 2.228390 13 C py 174 1.871212 7 C py 334 -1.853682 13 C s Vector 312 Occ=0.000000D+00 E= 3.830538D+00 MO Center= 3.2D-01, -6.2D-01, -1.4D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.870725 4 C s 334 -3.073910 13 C s 336 2.637922 13 C py 93 1.962478 4 C py 227 1.947734 9 C px 410 1.907028 18 H s 120 -1.603899 5 C py 118 -1.455415 5 C s 68 1.396381 3 O s 173 1.385326 7 C px Vector 313 Occ=0.000000D+00 E= 3.836486D+00 MO Center= 6.0D-01, -1.2D-01, 1.5D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.064390 4 C s 92 2.430487 4 C px 118 -2.014403 5 C s 119 1.763635 5 C px 257 1.525807 10 N s 147 1.360136 6 C py 174 1.274982 7 C py 39 1.157230 2 N py 121 1.151047 5 C pz 175 1.066473 7 C pz Vector 314 Occ=0.000000D+00 E= 3.853076D+00 MO Center= 6.1D-01, -3.9D-01, 1.1D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.681178 4 C s 226 -5.580528 9 C s 336 2.578386 13 C py 119 2.305198 5 C px 41 -2.222390 2 N s 147 1.981327 6 C py 257 1.821156 10 N s 173 -1.588500 7 C px 158 -1.485161 6 C d -2 174 1.438552 7 C py Vector 315 Occ=0.000000D+00 E= 3.873709D+00 MO Center= 6.0D-01, 6.2D-01, 3.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 8.170435 9 C s 172 -7.160992 7 C s 145 4.949242 6 C s 118 -4.470019 5 C s 334 -4.053830 13 C s 174 2.608158 7 C py 92 2.470816 4 C px 410 2.430826 18 H s 173 2.341772 7 C px 228 -2.196037 9 C py Vector 316 Occ=0.000000D+00 E= 3.929625D+00 MO Center= 8.6D-01, -2.8D-04, 1.9D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.607959 6 C s 172 -5.283004 7 C s 118 -4.767192 5 C s 334 -4.694691 13 C s 226 4.359750 9 C s 91 3.318869 4 C s 390 2.750664 16 H s 228 -2.658720 9 C py 174 2.598646 7 C py 120 -2.488770 5 C py Vector 317 Occ=0.000000D+00 E= 3.934085D+00 MO Center= 9.5D-01, 2.5D-01, 2.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.773240 7 C s 226 -5.362979 9 C s 145 -4.214002 6 C s 174 -2.910721 7 C py 199 2.320562 8 O s 149 2.253241 6 C s 95 -2.079533 4 C s 228 2.032930 9 C py 227 -1.945252 9 C px 118 1.921838 5 C s Vector 318 Occ=0.000000D+00 E= 3.961025D+00 MO Center= 6.1D-01, 4.2D-01, 3.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 5.949557 13 C s 149 -4.409813 6 C s 95 4.333295 4 C s 118 3.825570 5 C s 91 -2.876206 4 C s 145 -2.203825 6 C s 231 1.753168 9 C px 335 1.716110 13 C px 226 -1.685152 9 C s 92 -1.665036 4 C px Vector 319 Occ=0.000000D+00 E= 3.986088D+00 MO Center= 9.0D-01, 1.3D-01, 3.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.386271 6 C s 95 -3.924286 4 C s 91 2.736175 4 C s 118 -2.456890 5 C s 334 -2.132707 13 C s 226 1.825321 9 C s 335 -1.794334 13 C px 119 1.498012 5 C px 145 1.485037 6 C s 233 -1.467934 9 C pz Vector 320 Occ=0.000000D+00 E= 4.008941D+00 MO Center= 1.2D-01, -5.8D-01, -1.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 -3.002771 7 C s 91 2.945020 4 C s 226 2.403255 9 C s 227 2.191781 9 C px 173 2.145877 7 C px 118 -1.998565 5 C s 145 1.750940 6 C s 232 -1.683476 9 C py 149 1.667117 6 C s 95 -1.619086 4 C s Vector 321 Occ=0.000000D+00 E= 4.023868D+00 MO Center= -1.5D-01, 3.5D-01, 8.5D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.310022 6 C s 95 -5.480767 4 C s 334 2.611943 13 C s 92 2.289560 4 C px 232 -2.093838 9 C py 231 -2.033390 9 C px 178 1.996377 7 C py 108 1.701010 4 C d 2 145 -1.670575 6 C s 177 -1.670197 7 C px Vector 322 Occ=0.000000D+00 E= 4.036263D+00 MO Center= 1.2D-01, -5.3D-01, -3.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 4.554427 9 C s 334 -2.930437 13 C s 162 2.475322 6 C d 2 145 2.236585 6 C s 146 -2.036902 6 C px 131 1.994493 5 C d -2 257 -1.990298 10 N s 135 1.851247 5 C d 2 380 1.860338 15 H s 118 -1.699479 5 C s Vector 323 Occ=0.000000D+00 E= 4.084012D+00 MO Center= -1.7D-01, 3.3D-01, -7.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.127305 4 C s 145 -1.602288 6 C s 119 1.501966 5 C px 147 1.453012 6 C py 226 -1.366347 9 C s 227 1.335818 9 C px 233 -1.166006 9 C pz 253 1.142545 10 N s 41 -1.116968 2 N s 336 1.087478 13 C py Vector 324 Occ=0.000000D+00 E= 4.089481D+00 MO Center= 3.7D-01, 3.3D-01, -8.3D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 5.477748 13 C s 227 4.080438 9 C px 173 3.172728 7 C px 118 -2.908075 5 C s 95 2.351747 4 C s 149 -2.349997 6 C s 336 2.212337 13 C py 147 -2.155667 6 C py 203 -1.672791 8 O s 229 1.661544 9 C pz Vector 325 Occ=0.000000D+00 E= 4.105172D+00 MO Center= 1.6D+00, -6.0D-01, 2.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 2.069503 6 C s 172 -1.879643 7 C s 118 -1.787370 5 C s 226 1.781189 9 C s 173 1.718496 7 C px 147 -1.401015 6 C py 227 1.175247 9 C px 380 -1.054623 15 H s 116 -0.985448 5 C py 203 -0.970428 8 O s Vector 326 Occ=0.000000D+00 E= 4.118530D+00 MO Center= 1.5D+00, -2.9D-01, 3.1D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.369311 7 C s 145 -2.821644 6 C s 149 2.588299 6 C s 95 -2.411759 4 C s 91 -2.322253 4 C s 41 1.883290 2 N s 231 -1.842688 9 C px 118 1.585114 5 C s 226 -1.517391 9 C s 92 -1.329766 4 C px Vector 327 Occ=0.000000D+00 E= 4.131288D+00 MO Center= 1.3D-01, 1.7D-01, -1.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.172711 6 C s 95 -5.203674 4 C s 334 3.513135 13 C s 227 2.355485 9 C px 93 -1.835656 4 C py 390 1.796141 16 H s 177 -1.701091 7 C px 340 -1.583211 13 C py 92 1.562711 4 C px 178 1.524870 7 C py Vector 328 Occ=0.000000D+00 E= 4.152264D+00 MO Center= 1.1D+00, -9.5D-01, 7.2D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.041020 6 C s 253 -1.759284 10 N s 173 -1.557969 7 C px 334 1.552552 13 C s 95 -1.472849 4 C s 227 -1.477633 9 C px 228 1.233869 9 C py 199 1.169064 8 O s 41 -1.117144 2 N s 177 -1.061410 7 C px Vector 329 Occ=0.000000D+00 E= 4.165668D+00 MO Center= 1.4D+00, -6.5D-01, 2.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 119 1.630006 5 C px 239 1.528267 9 C d -2 172 -1.501584 7 C s 173 1.490146 7 C px 149 -1.420215 6 C s 253 1.357990 10 N s 257 1.333903 10 N s 93 -1.218051 4 C py 227 1.165262 9 C px 228 -1.038630 9 C py Vector 330 Occ=0.000000D+00 E= 4.196409D+00 MO Center= 7.1D-01, -8.1D-02, 1.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.881771 6 C s 91 4.675710 4 C s 95 -4.284074 4 C s 118 -3.099235 5 C s 37 -2.755443 2 N s 226 2.673556 9 C s 334 -2.240801 13 C s 172 -2.056197 7 C s 336 -1.754137 13 C py 104 1.595632 4 C d -2 Vector 331 Occ=0.000000D+00 E= 4.230997D+00 MO Center= 2.6D-01, 5.2D-01, -1.6D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.688647 4 C s 172 2.794664 7 C s 226 -2.559202 9 C s 149 2.296887 6 C s 118 -2.271175 5 C s 95 -1.779267 4 C s 334 -1.709723 13 C s 93 1.511205 4 C py 335 -1.451112 13 C px 145 1.407874 6 C s Vector 332 Occ=0.000000D+00 E= 4.278075D+00 MO Center= 6.6D-01, -1.2D-01, 1.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 1.934286 6 C s 41 -1.377010 2 N s 257 1.342755 10 N s 335 -1.298754 13 C px 37 1.209661 2 N s 147 1.204798 6 C py 337 -1.112513 13 C pz 340 -1.066396 13 C py 173 -1.049359 7 C px 91 1.043170 4 C s Vector 333 Occ=0.000000D+00 E= 4.300201D+00 MO Center= 2.2D-01, 3.9D-01, -2.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.941730 7 C s 226 -6.260073 9 C s 91 -3.849516 4 C s 334 3.550684 13 C s 335 2.731874 13 C px 145 -2.654089 6 C s 41 2.485734 2 N s 380 2.356932 15 H s 93 -1.996154 4 C py 199 -1.962396 8 O s Vector 334 Occ=0.000000D+00 E= 4.354358D+00 MO Center= 1.3D+00, 8.0D-01, 5.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.110175 6 C s 149 3.988951 6 C s 95 -3.455236 4 C s 118 -2.367497 5 C s 150 -1.997070 6 C px 203 -1.968044 8 O s 401 1.876347 17 H s 178 1.812454 7 C py 162 1.778438 6 C d 2 174 1.704775 7 C py Vector 335 Occ=0.000000D+00 E= 4.366544D+00 MO Center= 1.7D-01, -8.5D-01, -2.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.617525 6 C s 172 -6.831983 7 C s 118 -6.679341 5 C s 226 5.797326 9 C s 334 -5.741971 13 C s 91 4.946845 4 C s 174 2.854252 7 C py 146 -2.759597 6 C px 228 -2.630532 9 C py 120 -2.573079 5 C py Vector 336 Occ=0.000000D+00 E= 4.390101D+00 MO Center= 5.7D-01, 5.3D-01, 2.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.448807 6 C s 118 -3.262880 5 C s 95 2.989671 4 C s 149 -2.996270 6 C s 390 -2.923577 16 H s 162 2.795905 6 C d 2 91 2.156341 4 C s 185 -2.157378 7 C d -2 93 1.955754 4 C py 120 -1.893720 5 C py Vector 337 Occ=0.000000D+00 E= 4.422025D+00 MO Center= -8.9D-01, 6.7D-01, -1.2D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.439260 6 C s 226 -4.136838 9 C s 95 -3.841945 4 C s 118 3.520297 5 C s 334 2.889030 13 C s 91 -2.673100 4 C s 173 -2.145132 7 C px 421 2.144973 19 H s 177 -1.673065 7 C px 172 1.549599 7 C s Vector 338 Occ=0.000000D+00 E= 4.434282D+00 MO Center= 1.2D+00, -1.0D+00, 2.7D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.748320 7 C s 118 5.189110 5 C s 91 -4.512953 4 C s 119 -4.501272 5 C px 145 -4.058720 6 C s 147 -3.851178 6 C py 92 -3.667343 4 C px 95 -2.550285 4 C s 149 2.485868 6 C s 174 -1.994317 7 C py Vector 339 Occ=0.000000D+00 E= 4.454640D+00 MO Center= 5.1D-01, 1.9D-01, -1.7D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -5.791788 9 C s 91 5.358309 4 C s 173 -5.251026 7 C px 147 3.907423 6 C py 227 -3.351699 9 C px 119 2.556242 5 C px 149 2.546552 6 C s 174 2.551817 7 C py 336 2.339673 13 C py 95 -2.207401 4 C s Vector 340 Occ=0.000000D+00 E= 4.499028D+00 MO Center= -7.0D-01, -3.5D-02, 6.2D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 7.585173 13 C py 91 6.442606 4 C s 93 4.987013 4 C py 95 -4.460659 4 C s 227 4.224869 9 C px 149 4.176298 6 C s 335 -3.272512 13 C px 172 -2.666840 7 C s 120 -2.643831 5 C py 173 2.388177 7 C px Vector 341 Occ=0.000000D+00 E= 4.536651D+00 MO Center= 1.1D+00, 1.5D-01, 3.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 7.042238 5 C s 145 -6.092935 6 C s 226 -4.561611 9 C s 172 4.531250 7 C s 173 -4.301491 7 C px 147 4.017189 6 C py 227 -3.596849 9 C px 120 3.123461 5 C py 334 2.654963 13 C s 119 2.546072 5 C px Vector 342 Occ=0.000000D+00 E= 4.627611D+00 MO Center= -8.3D-02, 3.1D-01, 2.7D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 173 -3.107948 7 C px 336 -2.960613 13 C py 227 -2.866037 9 C px 92 2.831221 4 C px 119 2.223480 5 C px 177 -1.907838 7 C px 311 1.864429 12 O s 93 -1.825772 4 C py 258 -1.832136 10 N px 147 1.766227 6 C py Vector 343 Occ=0.000000D+00 E= 4.649026D+00 MO Center= -2.2D-01, -4.5D-01, 2.1D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.703591 13 C s 149 3.424752 6 C s 95 -3.232712 4 C s 145 -2.557586 6 C s 119 2.418831 5 C px 14 -2.118489 1 O s 227 2.056174 9 C px 42 1.971067 2 N px 172 -1.963712 7 C s 68 1.813040 3 O s Vector 344 Occ=0.000000D+00 E= 4.699648D+00 MO Center= -2.2D-02, -3.6D-01, -3.7D-03, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.301602 6 C s 145 3.117286 6 C s 95 3.030230 4 C s 336 2.109841 13 C py 390 -1.953930 16 H s 231 1.927714 9 C px 14 1.631868 1 O s 42 -1.606988 2 N px 93 1.483447 4 C py 227 1.439296 9 C px Vector 345 Occ=0.000000D+00 E= 4.764422D+00 MO Center= 7.0D-01, -8.8D-01, -9.5D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.671788 5 C s 149 -4.907422 6 C s 95 4.571756 4 C s 91 -4.185782 4 C s 145 -4.053269 6 C s 380 -3.691037 15 H s 131 -2.399129 5 C d -2 174 -2.146342 7 C py 135 -1.948775 5 C d 2 178 -1.911102 7 C py Vector 346 Occ=0.000000D+00 E= 4.888143D+00 MO Center= -2.4D-01, 1.4D+00, 5.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 6.444474 9 C s 253 -4.202999 10 N s 145 -1.754836 6 C s 334 -1.712085 13 C s 172 -1.617967 7 C s 150 -1.416766 6 C px 224 1.391487 9 C py 255 1.343809 10 N py 390 1.268650 16 H s 311 -1.022257 12 O s Vector 347 Occ=0.000000D+00 E= 4.905142D+00 MO Center= 2.9D-02, -1.6D+00, -3.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.370434 4 C s 149 3.996509 6 C s 37 -3.901702 2 N s 95 -3.898048 4 C s 334 -2.404772 13 C s 145 -2.117097 6 C s 150 -2.125695 6 C px 231 -1.834538 9 C px 390 1.746514 16 H s 226 1.629353 9 C s Vector 348 Occ=0.000000D+00 E= 5.039674D+00 MO Center= -4.6D-01, -6.3D-01, -1.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 1.649660 4 C s 37 -1.313542 2 N s 253 -1.049675 10 N s 95 0.983821 4 C s 226 0.793661 9 C s 145 0.788975 6 C s 227 -0.694567 9 C px 48 0.653087 2 N d 1 174 0.635534 7 C py 53 -0.630452 2 N d 1 Vector 349 Occ=0.000000D+00 E= 5.049862D+00 MO Center= -1.3D-02, -8.6D-01, -7.5D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 4.168515 9 C s 145 3.406156 6 C s 334 -3.231138 13 C s 149 2.525233 6 C s 95 -1.790341 4 C s 253 -1.532972 10 N s 120 -1.518945 5 C py 172 -1.475658 7 C s 174 1.386113 7 C py 118 -1.331849 5 C s Vector 350 Occ=0.000000D+00 E= 5.053897D+00 MO Center= 5.1D-02, 3.9D-01, 3.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 2.779274 6 C s 172 -2.702115 7 C s 257 1.403173 10 N s 334 -1.354485 13 C s 91 1.327095 4 C s 174 1.284339 7 C py 150 1.145295 6 C px 228 -1.136657 9 C py 226 0.925242 9 C s 232 -0.914492 9 C py Vector 351 Occ=0.000000D+00 E= 5.073461D+00 MO Center= -6.1D-01, -1.8D+00, -4.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.217138 6 C s 118 1.025903 5 C s 92 -0.955006 4 C px 46 -0.857551 2 N d -1 410 -0.857607 18 H s 51 0.795289 2 N d -1 411 -0.744917 18 H s 95 -0.684813 4 C s 119 -0.687545 5 C px 334 0.650870 13 C s Vector 352 Occ=0.000000D+00 E= 5.086241D+00 MO Center= -4.9D-01, 1.5D+00, 5.6D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.780521 13 C s 91 -2.282964 4 C s 95 2.017720 4 C s 149 -2.020834 6 C s 145 -1.939780 6 C s 226 1.819483 9 C s 257 -1.521060 10 N s 228 1.481518 9 C py 172 -1.455314 7 C s 227 1.449940 9 C px Vector 353 Occ=0.000000D+00 E= 5.179317D+00 MO Center= 8.3D-01, 1.7D+00, 9.8D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.159168 4 C s 149 -3.099489 6 C s 227 -1.198120 9 C px 179 -1.053218 7 C pz 198 0.983663 8 O pz 177 0.943180 7 C px 311 -0.928927 12 O s 178 -0.923989 7 C py 340 0.901393 13 C py 173 -0.866562 7 C px Vector 354 Occ=0.000000D+00 E= 5.205214D+00 MO Center= 6.7D-01, -1.4D+00, -1.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.567875 5 C s 124 -1.567435 5 C py 145 -1.513342 6 C s 226 -1.497854 9 C s 14 1.452507 1 O s 95 -1.262060 4 C s 334 -1.223965 13 C s 68 -1.156350 3 O s 116 1.149891 5 C py 336 1.113806 13 C py Vector 355 Occ=0.000000D+00 E= 5.221702D+00 MO Center= -3.1D-01, -1.3D-01, 3.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.920788 6 C s 95 3.657446 4 C s 334 -1.373571 13 C s 231 1.126924 9 C px 178 -1.112942 7 C py 233 1.089009 9 C pz 230 0.960028 9 C s 9 0.894425 1 O pz 145 0.798182 6 C s 150 0.792993 6 C px Vector 356 Occ=0.000000D+00 E= 5.228334D+00 MO Center= -2.2D-01, -8.6D-01, 6.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 1.368331 9 C py 257 -1.235686 10 N s 259 -1.153188 10 N py 311 1.157442 12 O s 68 1.144719 3 O s 341 -1.136025 13 C pz 14 -1.100496 1 O s 42 0.971874 2 N px 233 0.950144 9 C pz 9 -0.900081 1 O pz Vector 357 Occ=0.000000D+00 E= 5.229516D+00 MO Center= -3.0D-03, -4.7D-02, 6.1D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.593500 9 C s 336 -1.920403 13 C py 91 -1.603815 4 C s 92 1.470673 4 C px 253 -1.453628 10 N s 37 1.267780 2 N s 332 -1.180623 13 C py 143 1.171878 6 C py 172 -1.067607 7 C s 149 0.965699 6 C s Vector 358 Occ=0.000000D+00 E= 5.241918D+00 MO Center= -1.3D+00, -1.9D+00, -6.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 -1.539826 13 C py 226 1.490489 9 C s 149 1.251036 6 C s 95 -1.236011 4 C s 63 -1.138203 3 O pz 91 -1.123296 4 C s 68 -0.945879 3 O s 92 0.939768 4 C px 59 0.919118 3 O pz 93 -0.909108 4 C py Vector 359 Occ=0.000000D+00 E= 5.252616D+00 MO Center= -1.3D+00, 4.6D-01, -1.4D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.262782 6 C s 95 -3.823742 4 C s 68 -1.355256 3 O s 177 -1.320215 7 C px 178 1.202751 7 C py 41 1.182219 2 N s 231 -1.167144 9 C px 118 1.153904 5 C s 123 -0.950900 5 C px 332 -0.919668 13 C py Vector 360 Occ=0.000000D+00 E= 5.257533D+00 MO Center= -5.3D-01, 1.0D+00, 4.3D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 2.526677 12 O s 284 -2.132304 11 O s 68 -1.903748 3 O s 258 -1.716848 10 N px 42 -1.621248 2 N px 260 -1.483629 10 N pz 41 1.456772 2 N s 178 1.281817 7 C py 96 1.191021 4 C px 253 1.069608 10 N s Vector 361 Occ=0.000000D+00 E= 5.268525D+00 MO Center= -2.0D-01, 1.8D+00, 8.9D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 1.796228 12 O s 260 -1.471286 10 N pz 227 1.292292 9 C px 68 1.226831 3 O s 340 -1.045406 13 C py 14 -0.972633 1 O s 42 0.943726 2 N px 304 -0.858553 12 O px 226 -0.816939 9 C s 308 0.804964 12 O px Vector 362 Occ=0.000000D+00 E= 5.285499D+00 MO Center= 2.2D-01, -1.9D+00, -3.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.516550 6 C s 95 -3.941007 4 C s 14 3.474929 1 O s 43 2.967426 2 N py 68 -2.324463 3 O s 123 -1.962666 5 C px 42 -1.818708 2 N px 177 -1.532823 7 C px 97 -1.501686 4 C py 145 1.367123 6 C s Vector 363 Occ=0.000000D+00 E= 5.317590D+00 MO Center= -8.7D-01, -9.6D-01, -3.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.306409 6 C s 95 -4.790237 4 C s 41 -2.524481 2 N s 68 1.949408 3 O s 177 -1.954378 7 C px 37 1.712049 2 N s 340 -1.648002 13 C py 42 1.541416 2 N px 91 -1.542868 4 C s 226 1.524712 9 C s Vector 364 Occ=0.000000D+00 E= 5.330317D+00 MO Center= -7.3D-01, 1.3D+00, 2.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 4.437372 11 O s 257 -3.676462 10 N s 258 3.000227 10 N px 340 2.424973 13 C py 260 1.800766 10 N pz 95 1.772266 4 C s 41 -1.689211 2 N s 14 1.543051 1 O s 228 -1.446646 9 C py 311 -1.440915 12 O s Vector 365 Occ=0.000000D+00 E= 5.338478D+00 MO Center= -1.5D-01, -1.5D-01, 9.0D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.501825 6 C s 95 3.408137 4 C s 226 2.948914 9 C s 91 2.533040 4 C s 118 -2.516801 5 C s 172 -2.331936 7 C s 145 2.220535 6 C s 334 -1.929699 13 C s 173 1.786623 7 C px 93 1.490796 4 C py Vector 366 Occ=0.000000D+00 E= 5.390513D+00 MO Center= 1.3D-01, -5.3D-01, -1.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.948988 2 N s 143 -1.935063 6 C py 115 -1.917028 5 C px 257 -1.923358 10 N s 88 -1.681772 4 C px 169 1.493260 7 C px 68 -1.435770 3 O s 223 1.430380 9 C px 91 -1.387681 4 C s 149 1.246270 6 C s Vector 367 Occ=0.000000D+00 E= 5.411384D+00 MO Center= -8.3D-01, 1.2D-01, -1.4D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.652182 3 O s 336 2.653153 13 C py 41 -2.307021 2 N s 340 -2.078405 13 C py 42 2.045956 2 N px 227 1.446280 9 C px 339 -1.427372 13 C px 358 1.243439 14 O px 91 1.205047 4 C s 232 1.209922 9 C py Vector 368 Occ=0.000000D+00 E= 5.645144D+00 MO Center= -4.7D-01, 1.5D+00, 7.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.270546 13 C s 228 2.167149 9 C py 95 1.903171 4 C s 172 1.788646 7 C s 255 1.704117 10 N py 118 1.668642 5 C s 257 -1.659560 10 N s 149 -1.649604 6 C s 41 -1.601880 2 N s 145 -1.559061 6 C s Vector 369 Occ=0.000000D+00 E= 5.654064D+00 MO Center= -9.6D-01, 9.8D-01, -1.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.566891 10 N s 149 -2.854542 6 C s 95 2.301508 4 C s 172 -2.229249 7 C s 231 2.082037 9 C px 227 1.803403 9 C px 41 -1.770451 2 N s 311 -1.535635 12 O s 226 1.486369 9 C s 173 1.453865 7 C px Vector 370 Occ=0.000000D+00 E= 5.673125D+00 MO Center= -6.5D-01, -1.7D+00, -5.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.736274 2 N s 93 2.349843 4 C py 39 2.147255 2 N py 50 1.774552 2 N d -2 104 -1.604979 4 C d -2 149 -1.501482 6 C s 38 1.482363 2 N px 97 1.412289 4 C py 64 1.268364 3 O s 334 -1.250610 13 C s Vector 371 Occ=0.000000D+00 E= 5.728917D+00 MO Center= -7.9D-01, 4.1D-01, -1.0D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.927836 13 C s 257 1.809039 10 N s 91 -1.748958 4 C s 365 -1.747806 14 O s 226 -1.673592 9 C s 341 -1.530792 13 C pz 361 1.461220 14 O s 360 1.359811 14 O pz 95 -1.295627 4 C s 149 1.298621 6 C s Vector 372 Occ=0.000000D+00 E= 5.744154D+00 MO Center= -6.2D-01, -1.3D+00, -4.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.595007 13 C s 226 2.274616 9 C s 54 2.196720 2 N d 2 108 1.880095 4 C d 2 14 -1.566919 1 O s 104 1.420516 4 C d -2 149 -1.415541 6 C s 253 -1.236688 10 N s 95 1.154981 4 C s 311 -1.145131 12 O s Vector 373 Occ=0.000000D+00 E= 5.827728D+00 MO Center= 1.8D+00, 1.5D+00, 9.8D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 3.837076 8 O s 95 -2.996645 4 C s 149 2.946224 6 C s 257 2.790480 10 N s 172 -2.080771 7 C s 334 2.081228 13 C s 227 1.989137 9 C px 174 -1.767765 7 C py 232 -1.767932 9 C py 197 -1.715963 8 O py Vector 374 Occ=0.000000D+00 E= 6.191456D+00 MO Center= -7.8D-01, 6.8D-01, -1.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.974373 4 C s 95 -2.930113 4 C s 149 2.668864 6 C s 253 -2.601662 10 N s 257 2.429378 10 N s 226 1.780747 9 C s 334 -1.713596 13 C s 37 -1.666059 2 N s 41 1.635560 2 N s 280 1.610248 11 O s Vector 375 Occ=0.000000D+00 E= 6.208728D+00 MO Center= -8.2D-01, 1.1D+00, -7.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 3.460092 13 C py 91 2.523162 4 C s 226 -2.403315 9 C s 227 1.744845 9 C px 253 1.749166 10 N s 280 -1.639089 11 O s 420 -1.579571 19 H s 257 -1.525080 10 N s 149 1.318276 6 C s 340 -1.291636 13 C py Vector 376 Occ=0.000000D+00 E= 6.234344D+00 MO Center= -8.1D-01, -1.6D+00, -6.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.131655 4 C s 149 -3.141640 6 C s 41 -3.103105 2 N s 37 2.890682 2 N s 64 -1.990293 3 O s 91 -1.947167 4 C s 10 -1.896202 1 O s 35 -1.410989 2 N py 104 1.372323 4 C d -2 253 -1.364852 10 N s Vector 377 Occ=0.000000D+00 E= 6.349804D+00 MO Center= 2.0D+00, 1.6D+00, 1.0D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.619551 6 C s 95 -2.214743 4 C s 196 1.931993 8 O px 185 1.809979 7 C d -2 162 -1.599644 6 C d 2 390 1.505041 16 H s 227 1.412636 9 C px 172 -1.318292 7 C s 177 -1.209564 7 C px 170 1.179589 7 C py Vector 378 Occ=0.000000D+00 E= 6.499888D+00 MO Center= -7.8D-01, 2.3D+00, 8.8D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 3.239518 12 O s 280 -2.760619 11 O s 311 -2.394686 12 O s 284 1.954121 11 O s 227 1.912820 9 C px 172 -1.839879 7 C s 252 -1.642964 10 N pz 256 -1.546567 10 N pz 254 -1.462619 10 N px 334 1.469139 13 C s Vector 379 Occ=0.000000D+00 E= 6.512625D+00 MO Center= -9.6D-01, -2.7D+00, -7.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -3.139827 3 O s 10 3.014951 1 O s 14 -2.198275 1 O s 334 2.141879 13 C s 68 2.085334 3 O s 38 -1.982665 2 N px 118 -1.947981 5 C s 34 -1.934826 2 N px 92 1.774179 4 C px 42 1.632924 2 N px Vector 380 Occ=0.000000D+00 E= 6.933361D+00 MO Center= -4.5D-01, -3.3D+00, -8.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.864552 1 O d 1 149 -0.860877 6 C s 95 0.791755 4 C s 41 -0.751442 2 N s 91 0.522980 4 C s 26 -0.425205 1 O d 1 73 0.416680 3 O d -1 20 -0.407313 1 O d 0 178 -0.358277 7 C py 231 0.344270 9 C px Vector 381 Occ=0.000000D+00 E= 6.944348D+00 MO Center= -3.7D-01, 2.8D+00, 1.5D+00, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.144811 6 C s 95 -0.924292 4 C s 319 -0.673128 12 O d 2 257 -0.577508 10 N s 318 -0.572531 12 O d 1 334 0.529141 13 C s 173 -0.419834 7 C px 178 0.417606 7 C py 315 -0.408306 12 O d -2 177 -0.367981 7 C px Vector 382 Occ=0.000000D+00 E= 6.965388D+00 MO Center= -1.6D+00, -2.5D+00, -8.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.540919 6 C s 95 -1.106835 4 C s 92 0.997035 4 C px 73 -0.972097 3 O d -1 336 -0.854473 13 C py 231 -0.653518 9 C px 118 -0.644844 5 C s 257 -0.647783 10 N s 334 0.608692 13 C s 93 -0.578123 4 C py Vector 383 Occ=0.000000D+00 E= 6.990314D+00 MO Center= -1.4D+00, 2.1D+00, 2.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 1.087002 13 C py 227 1.034689 9 C px 340 0.800676 13 C py 172 -0.741271 7 C s 92 -0.646350 4 C px 97 -0.644234 4 C py 290 -0.635968 11 O d 0 149 -0.606408 6 C s 254 -0.535819 10 N px 118 0.511960 5 C s Vector 384 Occ=0.000000D+00 E= 7.006594D+00 MO Center= -2.0D-01, 2.7D+00, 1.5D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.689322 10 N s 172 1.354922 7 C s 334 -1.013275 13 C s 280 0.997451 11 O s 254 0.814155 10 N px 229 -0.795256 9 C pz 315 0.744543 12 O d -2 145 -0.700540 6 C s 228 -0.641270 9 C py 307 -0.617263 12 O s Vector 385 Occ=0.000000D+00 E= 7.022214D+00 MO Center= -8.8D-01, -2.4D+00, -7.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.372162 2 N s 93 1.097578 4 C py 336 0.977307 13 C py 118 0.943894 5 C s 334 -0.871452 13 C s 172 -0.750396 7 C s 227 0.736774 9 C px 20 0.597793 1 O d 0 380 -0.578332 15 H s 74 0.549295 3 O d 0 Vector 386 Occ=0.000000D+00 E= 7.048892D+00 MO Center= 1.6D+00, 1.1D+00, 8.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 0.818873 13 C s 118 -0.693115 5 C s 210 0.664936 8 O d 1 208 0.615427 8 O d -1 38 -0.602457 2 N px 64 -0.590472 3 O s 93 -0.544838 4 C py 227 0.512942 9 C px 162 0.418100 6 C d 2 215 -0.418058 8 O d 1 Vector 387 Occ=0.000000D+00 E= 7.054005D+00 MO Center= -7.2D-01, -2.0D+00, -6.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.392649 5 C s 145 -1.648452 6 C s 172 1.644730 7 C s 227 -1.449009 9 C px 91 -1.341444 4 C s 10 -1.276918 1 O s 38 1.208107 2 N px 64 1.171765 3 O s 336 -1.118624 13 C py 173 -0.943561 7 C px Vector 388 Occ=0.000000D+00 E= 7.075667D+00 MO Center= -1.3D+00, 1.8D+00, 1.2D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 2.844825 13 C py 226 -1.750051 9 C s 93 1.699354 4 C py 149 1.327396 6 C s 95 -1.214007 4 C s 228 1.078907 9 C py 92 -1.073022 4 C px 91 1.043660 4 C s 307 -0.991852 12 O s 172 0.980226 7 C s Vector 389 Occ=0.000000D+00 E= 7.115466D+00 MO Center= 1.9D+00, 1.8D+00, 1.1D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -1.080415 6 C s 95 0.996124 4 C s 334 0.726232 13 C s 209 0.712223 8 O d 0 208 0.627379 8 O d -1 228 0.550153 9 C py 232 0.535481 9 C py 118 -0.521873 5 C s 214 -0.488826 8 O d 0 335 0.481548 13 C px Vector 390 Occ=0.000000D+00 E= 7.122182D+00 MO Center= -9.5D-01, -2.7D+00, -8.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.187984 6 C s 95 -1.002059 4 C s 91 -0.959675 4 C s 334 0.845467 13 C s 19 0.734843 1 O d -1 75 0.697229 3 O d 1 336 -0.532545 13 C py 24 -0.525732 1 O d -1 172 0.514150 7 C s 80 -0.500419 3 O d 1 Vector 391 Occ=0.000000D+00 E= 7.127306D+00 MO Center= -9.9D-01, 2.3D+00, 7.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 1.697453 9 C s 336 -1.288418 13 C py 334 -0.875121 13 C s 337 -0.680800 13 C pz 228 -0.658479 9 C py 172 -0.620756 7 C s 292 0.601534 11 O d 2 317 -0.569596 12 O d 0 229 -0.483180 9 C pz 291 0.447390 11 O d 1 Vector 392 Occ=0.000000D+00 E= 7.158914D+00 MO Center= -8.9D-01, 5.1D-01, -3.8D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 0.787257 9 C s 149 0.659317 6 C s 373 -0.630103 14 O d 2 95 -0.618494 4 C s 91 -0.483212 4 C s 317 -0.480541 12 O d 0 334 0.468603 13 C s 173 0.465285 7 C px 227 0.457981 9 C px 378 0.417704 14 O d 2 Vector 393 Occ=0.000000D+00 E= 7.165114D+00 MO Center= -1.1D+00, -1.7D+00, -6.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.620166 5 C s 92 -1.417351 4 C px 336 1.072558 13 C py 93 1.030214 4 C py 119 -1.015165 5 C px 227 1.003282 9 C px 145 -0.799944 6 C s 174 -0.709211 7 C py 75 -0.701871 3 O d 1 337 0.677290 13 C pz Vector 394 Occ=0.000000D+00 E= 7.172279D+00 MO Center= -9.7D-01, 1.3D+00, -3.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.820655 13 C s 227 1.733128 9 C px 172 -1.659755 7 C s 92 1.450440 4 C px 118 -1.352108 5 C s 149 -1.164777 6 C s 95 1.030436 4 C s 228 0.936480 9 C py 337 0.937141 13 C pz 93 -0.897916 4 C py Vector 395 Occ=0.000000D+00 E= 7.230197D+00 MO Center= -1.0D+00, 7.9D-01, -1.9D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 0.798111 9 C px 256 -0.691184 10 N pz 254 -0.588880 10 N px 307 0.561441 12 O s 92 -0.536496 4 C px 173 0.516696 7 C px 38 0.498027 2 N px 39 -0.499233 2 N py 318 -0.467222 12 O d 1 255 -0.422611 10 N py Vector 396 Occ=0.000000D+00 E= 7.252287D+00 MO Center= -9.9D-01, -9.0D-01, -3.5D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.496577 7 C s 118 1.358209 5 C s 145 -1.134298 6 C s 149 0.940946 6 C s 95 -0.847847 4 C s 68 -0.689940 3 O s 91 -0.686505 4 C s 146 0.657745 6 C px 72 0.647909 3 O d -2 284 -0.633265 11 O s Vector 397 Occ=0.000000D+00 E= 7.289563D+00 MO Center= -1.6D-02, -8.6D-02, -7.6D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.843927 7 C s 226 -2.327212 9 C s 336 1.843240 13 C py 145 -1.723055 6 C s 118 1.490085 5 C s 199 -1.480658 8 O s 228 1.304893 9 C py 203 -1.038108 8 O s 92 -1.030745 4 C px 335 1.019035 13 C px Vector 398 Occ=0.000000D+00 E= 7.309930D+00 MO Center= 8.9D-01, 1.0D+00, 3.7D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.214971 7 C s 199 -2.825819 8 O s 145 -2.498940 6 C s 149 1.852540 6 C s 201 1.513414 8 O py 203 -1.232654 8 O s 95 -1.219989 4 C s 336 -1.225471 13 C py 400 1.126361 17 H s 178 1.073338 7 C py Vector 399 Occ=0.000000D+00 E= 7.337977D+00 MO Center= -3.2D-01, 1.6D+00, -4.2D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.337209 9 C s 172 -2.104733 7 C s 199 1.576987 8 O s 257 -1.517670 10 N s 365 -1.455919 14 O s 361 -1.338631 14 O s 255 1.144075 10 N py 254 -1.006828 10 N px 203 0.993856 8 O s 118 -0.941225 5 C s Vector 400 Occ=0.000000D+00 E= 7.377617D+00 MO Center= -8.9D-01, -1.2D-01, -6.6D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.009229 4 C s 253 -1.865932 10 N s 41 -1.788847 2 N s 37 -1.690949 2 N s 149 -1.669069 6 C s 95 1.537647 4 C s 172 -1.310793 7 C s 39 -1.301757 2 N py 361 1.289913 14 O s 199 1.216429 8 O s Vector 401 Occ=0.000000D+00 E= 7.389273D+00 MO Center= -1.1D+00, -4.2D-01, -8.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.133113 4 C s 226 -2.303464 9 C s 336 2.299638 13 C py 257 1.898329 10 N s 41 -1.796913 2 N s 361 -1.518891 14 O s 253 1.507430 10 N s 92 -1.439583 4 C px 39 -1.414972 2 N py 37 -1.362142 2 N s Vector 402 Occ=0.000000D+00 E= 7.404472D+00 MO Center= -9.5D-01, 5.0D-01, -1.2D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 2.458914 10 N s 334 -1.798059 13 C s 91 1.572787 4 C s 149 -1.546128 6 C s 284 -1.405600 11 O s 41 -1.361565 2 N s 226 -1.350894 9 C s 257 1.307536 10 N s 361 1.211975 14 O s 365 1.214769 14 O s Vector 403 Occ=0.000000D+00 E= 7.439253D+00 MO Center= 4.7D-01, 2.2D+00, 1.1D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 2.789352 12 O s 307 1.988123 12 O s 253 -1.972407 10 N s 284 -1.764769 11 O s 255 -1.464019 10 N py 260 -1.405463 10 N pz 256 -1.347685 10 N pz 258 -1.299883 10 N px 310 -1.159344 12 O pz 226 -1.070513 9 C s Vector 404 Occ=0.000000D+00 E= 7.459529D+00 MO Center= -6.8D-01, -2.9D+00, -8.1D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 5.131198 2 N s 10 -2.392766 1 O s 14 -2.238194 1 O s 149 1.697766 6 C s 12 -1.521010 1 O py 95 -1.458642 4 C s 64 -1.437030 3 O s 91 -1.368570 4 C s 39 -1.234514 2 N py 119 -1.118209 5 C px Vector 405 Occ=0.000000D+00 E= 7.478636D+00 MO Center= -9.6D-01, 1.5D+00, 3.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 3.157679 11 O s 311 -2.922627 12 O s 254 2.316227 10 N px 172 2.180134 7 C s 227 -2.098132 9 C px 280 2.087270 11 O s 256 1.986848 10 N pz 260 1.814776 10 N pz 258 1.541181 10 N px 173 -1.513102 7 C px Vector 406 Occ=0.000000D+00 E= 7.484864D+00 MO Center= -5.0D-01, -7.1D-01, -2.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.254650 3 O s 14 -2.768402 1 O s 38 2.440962 2 N px 118 2.367408 5 C s 42 2.226061 2 N px 92 -2.168912 4 C px 64 2.073826 3 O s 253 1.618438 10 N s 65 1.573028 3 O px 172 1.519151 7 C s Vector 407 Occ=0.000000D+00 E= 7.497830D+00 MO Center= -2.2D-01, 8.4D-01, 2.8D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 3.550643 10 N s 14 2.855214 1 O s 68 -2.587045 3 O s 95 2.462302 4 C s 149 -2.274149 6 C s 42 -2.102142 2 N px 38 -1.892162 2 N px 92 1.735466 4 C px 280 -1.683667 11 O s 172 -1.506072 7 C s Vector 408 Occ=0.000000D+00 E= 7.645010D+00 MO Center= 2.1D+00, 1.9D+00, 1.2D+00, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.774056 6 C s 95 2.746910 4 C s 145 2.259287 6 C s 400 -2.217596 17 H s 200 2.184061 8 O px 174 2.163038 7 C py 334 -1.734750 13 C s 203 -1.622732 8 O s 177 1.587432 7 C px 253 1.074006 10 N s Vector 409 Occ=0.000000D+00 E= 7.714003D+00 MO Center= -8.3D-01, 3.7D-01, -1.8D+00, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 2.215543 14 O s 420 2.151142 19 H s 334 -1.896254 13 C s 363 -1.543469 14 O py 149 -1.462700 6 C s 231 1.142173 9 C px 362 1.102442 14 O px 364 1.020437 14 O pz 340 -1.012734 13 C py 376 0.947741 14 O d 0 Vector 410 Occ=0.000000D+00 E= 2.397397D+01 MO Center= 1.0D+00, -4.2D-01, 1.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.940917 4 C s 149 -1.757058 6 C s 137 1.085593 6 C s 110 1.071608 5 C s 334 -1.022910 13 C s 136 -0.995295 6 C s 109 -0.981380 5 C s 83 0.956452 4 C s 164 0.880724 7 C s 82 -0.875963 4 C s Vector 411 Occ=0.000000D+00 E= 2.420855D+01 MO Center= -9.5D-02, -1.6D-01, -2.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.834292 13 C s 326 1.674113 13 C s 325 -1.518701 13 C s 83 -0.962568 4 C s 93 -0.927730 4 C py 149 -0.912750 6 C s 95 0.881482 4 C s 82 0.874172 4 C s 218 -0.844384 9 C s 335 0.800583 13 C px Vector 412 Occ=0.000000D+00 E= 2.428743D+01 MO Center= 7.3D-01, 8.6D-02, 2.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 164 1.372793 7 C s 163 -1.238277 7 C s 83 -1.185375 4 C s 218 1.151722 9 C s 82 1.072097 4 C s 217 -1.040899 9 C s 168 -0.738458 7 C s 95 0.718368 4 C s 149 -0.669997 6 C s 222 -0.670932 9 C s Vector 413 Occ=0.000000D+00 E= 2.431297D+01 MO Center= 9.2D-01, 3.9D-01, 3.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 164 1.430962 7 C s 163 -1.291390 7 C s 218 -1.240311 9 C s 217 1.122111 9 C s 137 -0.848994 6 C s 83 0.821784 4 C s 136 0.768882 6 C s 82 -0.743018 4 C s 227 -0.634264 9 C px 168 -0.631101 7 C s Vector 414 Occ=0.000000D+00 E= 2.434407D+01 MO Center= 1.4D+00, -1.1D+00, 8.3D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 1.764888 5 C s 109 -1.595103 5 C s 137 -1.216177 6 C s 136 1.100223 6 C s 114 -0.786441 5 C s 149 0.676930 6 C s 120 0.662058 5 C py 83 -0.646040 4 C s 82 0.584719 4 C s 146 0.563479 6 C px Vector 415 Occ=0.000000D+00 E= 2.452707D+01 MO Center= 3.8D-01, -1.5D-01, -2.2D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 326 1.378627 13 C s 149 1.298341 6 C s 325 -1.233899 13 C s 95 -1.152419 4 C s 137 -0.983902 6 C s 218 0.922589 9 C s 118 -0.899226 5 C s 136 0.881553 6 C s 83 0.855348 4 C s 217 -0.826917 9 C s Vector 416 Occ=0.000000D+00 E= 3.583813D+01 MO Center= -6.4D-01, 1.4D+00, 5.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 245 -2.111967 10 N s 244 1.972270 10 N s 257 -0.925261 10 N s 29 -0.920146 2 N s 28 0.859410 2 N s 149 0.850235 6 C s 227 -0.763849 9 C px 95 -0.703009 4 C s 228 0.672230 9 C py 172 0.621881 7 C s Vector 417 Occ=0.000000D+00 E= 3.584971D+01 MO Center= -7.1D-01, -1.7D+00, -4.7D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 -2.112448 2 N s 28 1.972345 2 N s 41 -0.923687 2 N s 245 0.920693 10 N s 244 -0.859501 10 N s 93 -0.771861 4 C py 118 0.693213 5 C s 33 0.579015 2 N s 91 0.573599 4 C s 172 -0.542555 7 C s Vector 418 Occ=0.000000D+00 E= 5.023816D+01 MO Center= -9.9D-01, 1.3D+00, 3.4D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.742356 10 N s 272 1.490524 11 O s 271 -1.427598 11 O s 299 1.301793 12 O s 298 -1.246873 12 O s 41 0.915313 2 N s 56 0.845276 3 O s 284 -0.826084 11 O s 55 -0.809679 3 O s 2 0.695794 1 O s Vector 419 Occ=0.000000D+00 E= 5.025247D+01 MO Center= -9.2D-01, -1.7D+00, -4.0D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.808225 2 N s 2 1.482459 1 O s 56 1.427103 3 O s 1 -1.419647 1 O s 55 -1.366531 3 O s 257 -1.055756 10 N s 299 -0.847939 12 O s 298 0.811882 12 O s 14 -0.799471 1 O s 272 -0.693446 11 O s Vector 420 Occ=0.000000D+00 E= 5.027200D+01 MO Center= 1.7D+00, 1.8D+00, 1.0D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 -2.205688 8 O s 190 2.108051 8 O s 199 -1.020209 8 O s 145 0.794782 6 C s 174 0.772191 7 C py 118 -0.765024 5 C s 173 0.737241 7 C px 272 -0.691402 11 O s 271 0.661668 11 O s 334 -0.622454 13 C s Vector 421 Occ=0.000000D+00 E= 5.033429D+01 MO Center= -6.0D-01, 8.0D-01, -1.1D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 353 -2.059867 14 O s 352 1.969196 14 O s 299 -0.954217 12 O s 298 0.911878 12 O s 361 -0.869534 14 O s 191 -0.489901 8 O s 190 0.467530 8 O s 311 0.436697 12 O s 334 0.420169 13 C s 337 -0.418464 13 C pz Vector 422 Occ=0.000000D+00 E= 5.035437D+01 MO Center= -8.7D-01, 2.2D+00, 4.5D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 272 -1.514042 11 O s 299 1.467969 12 O s 271 1.446117 11 O s 298 -1.402156 12 O s 353 -0.932691 14 O s 352 0.891216 14 O s 280 -0.635079 11 O s 334 0.633420 13 C s 311 -0.616717 12 O s 307 0.578483 12 O s Vector 423 Occ=0.000000D+00 E= 5.035681D+01 MO Center= -1.0D+00, -2.9D+00, -8.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 -1.644607 1 O s 56 1.652308 3 O s 1 1.571024 1 O s 55 -1.578259 3 O s 64 0.689337 3 O s 10 -0.677037 1 O s 14 0.656961 1 O s 38 0.638690 2 N px 68 -0.629627 3 O s 92 -0.554710 4 C px center of mass -------------- x = -0.04033296 y = 0.01567931 z = 0.00287947 moments of inertia (a.u.) ------------------ 3471.613801610330 -193.988120527249 -422.751455351311 -193.988120527249 1831.959925680130 -882.049566867407 -422.751455351311 -882.049566867407 4064.700950215413 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -52.000000 -52.000000 103.000000 1 1 0 0 2.039115 0.762870 0.762870 0.513376 1 0 1 0 0.313554 -0.437428 -0.437428 1.188410 1 0 0 1 0.604445 0.061587 0.061587 0.481271 2 2 0 0 -62.704609 -358.540192 -358.540192 654.375775 2 1 1 0 -1.770441 -46.888781 -46.888781 92.007122 2 1 0 1 0.321173 -113.152163 -113.152163 226.625499 2 0 2 0 -93.763242 -768.762584 -768.762584 1443.761926 2 0 1 1 -11.638871 -226.395475 -226.395475 441.152079 2 0 0 2 -68.311506 -193.903096 -193.903096 319.494687 Line search: step= 1.00 grad=-2.6D-03 hess= 7.7D-04 energy= -791.765526 mode=downhill new step= 1.66 predicted energy= -791.765863 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 -------- 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 -0.15601289 -3.57399521 -0.82880860 2 N 7.0000 -0.72813964 -2.47948632 -0.69842491 3 O 8.0000 -1.94817605 -2.35596353 -0.84278476 4 C 6.0000 0.02177002 -1.33586343 -0.36671258 5 C 6.0000 1.34275169 -1.47013619 -0.02076040 6 C 6.0000 2.08403663 -0.39303312 0.42943203 7 C 6.0000 1.45809122 0.83664295 0.67461416 8 O 8.0000 2.19464090 1.83514099 1.20282933 9 C 6.0000 0.12217218 1.01212817 0.35647442 10 N 7.0000 -0.62987465 2.12627696 0.73475235 11 O 8.0000 -1.72225651 2.26847510 0.14768772 12 O 8.0000 -0.24424176 2.91679615 1.59880740 13 C 6.0000 -0.65649367 -0.01522256 -0.41850346 14 O 8.0000 -0.82864087 0.37139413 -1.79720219 15 H 1.0000 1.77837641 -2.45470937 -0.10597941 16 H 1.0000 3.14568135 -0.48607412 0.63413486 17 H 1.0000 3.06123956 1.46680114 1.40528924 18 H 1.0000 -1.65457940 -0.08552049 0.02231107 19 H 1.0000 -1.41299183 1.13737323 -1.75255172 Atomic Mass ----------- O 15.994910 N 14.003070 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 928.9821100418 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0153014515 1.1475941846 0.4327328848 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 27 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 27 5s4p2d O 6-311++G(2d,2p) 11 27 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 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: 428 number of shells: 184 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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: 911 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 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 9.78347E-07 Largest S eigenvalue : 8.75840E-06 !! The overlap matrix has 5 vectors deemed linearly dependent with eigenvalues: 9.78D-07 1.91D-06 1.97D-06 7.49D-06 8.76D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Time after variat. SCF: 818.0 Time prior to 1st pass: 818.0 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62248746 Stack Space remaining (MW): 62.26 62256420 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -791.7626527592 -1.72D+03 6.43D-04 1.76D-02 825.3 d= 0,ls=0.0,diis 2 -791.7657570246 -3.10D-03 1.12D-04 4.92D-04 832.9 d= 0,ls=0.0,diis 3 -791.7657356836 2.13D-05 5.93D-05 9.41D-04 840.3 d= 0,ls=0.0,diis 4 -791.7658242124 -8.85D-05 1.90D-05 8.18D-05 848.1 d= 0,ls=0.0,diis 5 -791.7658295791 -5.37D-06 9.95D-06 2.61D-05 855.9 d= 0,ls=0.0,diis 6 -791.7658322602 -2.68D-06 2.87D-06 7.42D-07 863.2 d= 0,ls=0.0,diis 7 -791.7658323285 -6.83D-08 1.17D-06 3.33D-07 870.9 Total DFT energy = -791.765832328549 One electron energy = -2944.532116803203 Coulomb energy = 1322.972839147429 Exchange-Corr. energy = -99.188664714623 Nuclear repulsion energy = 928.982110041848 Numeric. integr. density = 103.999982806333 Total iterative time = 53.0s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.913838D+01 MO Center= 2.2D+00, 1.8D+00, 1.2D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.551690 8 O s 191 0.469513 8 O s Vector 2 Occ=2.000000D+00 E=-1.907955D+01 MO Center= -2.7D-01, 2.9D+00, 1.6D+00, r^2= 8.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.547573 12 O s 299 0.466088 12 O s 271 -0.067140 11 O s 272 -0.057115 11 O s 257 -0.026076 10 N s Vector 3 Occ=2.000000D+00 E=-1.907945D+01 MO Center= -1.7D+00, 2.3D+00, 1.7D-01, r^2= 8.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.547575 11 O s 272 0.466102 11 O s 298 0.067143 12 O s 299 0.057187 12 O s 257 -0.025109 10 N s Vector 4 Occ=2.000000D+00 E=-1.907677D+01 MO Center= -1.9D+00, -2.4D+00, -8.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.551670 3 O s 56 0.469585 3 O s 41 -0.025680 2 N s Vector 5 Occ=2.000000D+00 E=-1.907346D+01 MO Center= -1.6D-01, -3.6D+00, -8.3D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.551674 1 O s 2 0.469583 1 O s 41 -0.026659 2 N s Vector 6 Occ=2.000000D+00 E=-1.906375D+01 MO Center= -8.3D-01, 3.7D-01, -1.8D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 0.551694 14 O s 353 0.469535 14 O s Vector 7 Occ=2.000000D+00 E=-1.446709D+01 MO Center= -6.3D-01, 2.1D+00, 7.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 0.557911 10 N s 245 0.465537 10 N s Vector 8 Occ=2.000000D+00 E=-1.446269D+01 MO Center= -7.3D-01, -2.5D+00, -7.0D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.557913 2 N s 29 0.465543 2 N s Vector 9 Occ=2.000000D+00 E=-1.018997D+01 MO Center= 1.5D+00, 8.4D-01, 6.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.563367 7 C s 164 0.463055 7 C s 95 -0.028345 4 C s 149 0.026788 6 C s Vector 10 Occ=2.000000D+00 E=-1.015480D+01 MO Center= -6.6D-01, -1.5D-02, -4.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 0.563477 13 C s 326 0.463011 13 C s Vector 11 Occ=2.000000D+00 E=-1.012760D+01 MO Center= 1.2D-01, 1.0D+00, 3.6D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 0.563277 9 C s 218 0.463039 9 C s Vector 12 Occ=2.000000D+00 E=-1.012392D+01 MO Center= 3.8D-02, -1.3D+00, -3.6D-01, r^2= 5.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 0.559707 4 C s 83 0.460166 4 C s 109 0.063177 5 C s 110 0.052067 5 C s Vector 13 Occ=2.000000D+00 E=-1.012076D+01 MO Center= 1.3D+00, -1.5D+00, -2.5D-02, r^2= 5.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 0.559606 5 C s 110 0.460118 5 C s 82 -0.063314 4 C s 83 -0.051956 4 C s Vector 14 Occ=2.000000D+00 E=-1.010183D+01 MO Center= 2.1D+00, -3.9D-01, 4.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 0.563159 6 C s 137 0.463024 6 C s 149 0.030419 6 C s 95 -0.028319 4 C s Vector 15 Occ=2.000000D+00 E=-1.106815D+00 MO Center= -7.8D-01, 2.3D+00, 8.0D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.402768 10 N s 303 0.264530 12 O s 276 0.254094 11 O s 257 0.215065 10 N s 307 0.203132 12 O s 280 0.191292 11 O s 253 0.163924 10 N s 245 -0.144137 10 N s 311 -0.101004 12 O s 284 -0.099735 11 O s Vector 16 Occ=2.000000D+00 E=-1.102333D+00 MO Center= -9.0D-01, -2.7D+00, -7.6D-01, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.403315 2 N s 60 0.267163 3 O s 6 0.254164 1 O s 41 0.215608 2 N s 64 0.200685 3 O s 10 0.194576 1 O s 37 0.156921 2 N s 29 -0.144198 2 N s 14 -0.102043 1 O s 68 -0.099749 3 O s Vector 17 Occ=2.000000D+00 E=-1.002728D+00 MO Center= 2.2D+00, 1.6D+00, 1.1D+00, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 0.502459 8 O s 199 0.422835 8 O s 191 -0.176502 8 O s 168 0.174983 7 C s 190 -0.109674 8 O s 173 -0.090161 7 C px 399 0.087547 17 H s 226 -0.086470 9 C s 197 -0.080277 8 O py 174 -0.078505 7 C py Vector 18 Occ=2.000000D+00 E=-9.281952D-01 MO Center= -8.4D-01, 1.8D+00, 2.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 303 -0.317356 12 O s 276 0.302735 11 O s 307 -0.272512 12 O s 280 0.264285 11 O s 357 0.219724 14 O s 361 0.188175 14 O s 252 -0.122556 10 N pz 250 -0.116252 10 N px 299 0.111171 12 O s 272 -0.106387 11 O s Vector 19 Occ=2.000000D+00 E=-9.209901D-01 MO Center= -9.0D-01, -2.3D+00, -6.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.347034 1 O s 60 -0.334068 3 O s 10 0.301729 1 O s 64 -0.290269 3 O s 34 0.162769 2 N px 2 -0.121776 1 O s 56 0.117075 3 O s 14 -0.111730 1 O s 35 -0.112193 2 N py 30 0.110277 2 N px Vector 20 Occ=2.000000D+00 E=-9.111418D-01 MO Center= -8.9D-01, 5.3D-01, -1.1D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 357 0.436897 14 O s 361 0.371080 14 O s 276 -0.167658 11 O s 353 -0.153661 14 O s 330 0.147890 13 C s 280 -0.144131 11 O s 303 0.135576 12 O s 307 0.119561 12 O s 60 -0.107694 3 O s 352 -0.095505 14 O s Vector 21 Occ=2.000000D+00 E=-7.695765D-01 MO Center= 5.5D-01, -2.7D-01, 4.4D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.214828 4 C s 114 0.210989 5 C s 222 0.198272 9 C s 95 0.183574 4 C s 141 0.176712 6 C s 168 0.166155 7 C s 149 -0.161176 6 C s 41 -0.156942 2 N s 91 0.151886 4 C s 226 0.144996 9 C s Vector 22 Occ=2.000000D+00 E=-7.173741D-01 MO Center= -6.0D-03, 1.4D-01, 1.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 222 0.265253 9 C s 257 -0.238498 10 N s 87 -0.215695 4 C s 41 0.184144 2 N s 114 -0.155383 5 C s 226 0.150068 9 C s 253 0.143518 10 N s 276 -0.129937 11 O s 280 -0.130386 11 O s 168 0.120627 7 C s Vector 23 Occ=2.000000D+00 E=-6.787032D-01 MO Center= 6.8D-01, -4.9D-01, 8.5D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.279724 6 C s 87 -0.160300 4 C s 145 0.157472 6 C s 168 0.149959 7 C s 41 0.143303 2 N s 37 -0.138048 2 N s 114 0.130194 5 C s 33 -0.116973 2 N s 60 0.114528 3 O s 64 0.111616 3 O s Vector 24 Occ=2.000000D+00 E=-5.918999D-01 MO Center= 6.0D-01, 4.0D-01, 3.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 0.247902 5 C s 168 -0.234201 7 C s 249 0.192340 10 N s 253 0.185643 10 N s 118 0.150386 5 C s 172 -0.149093 7 C s 280 -0.143730 11 O s 276 -0.141301 11 O s 330 -0.138333 13 C s 307 -0.127243 12 O s Vector 25 Occ=2.000000D+00 E=-5.865890D-01 MO Center= -7.8D-02, -3.5D-01, -2.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.289130 13 C s 37 -0.192576 2 N s 33 -0.188537 2 N s 334 0.170925 13 C s 168 -0.167708 7 C s 10 0.146684 1 O s 6 0.141623 1 O s 89 0.131142 4 C py 64 0.121123 3 O s 172 -0.121559 7 C s Vector 26 Occ=2.000000D+00 E=-5.304839D-01 MO Center= 1.2D+00, -8.7D-02, 3.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.227407 6 C s 145 0.210596 6 C s 149 -0.198801 6 C s 95 0.182151 4 C s 114 -0.182913 5 C s 118 -0.156072 5 C s 196 0.137544 8 O px 33 0.124165 2 N s 170 -0.123436 7 C py 64 -0.116666 3 O s Vector 27 Occ=2.000000D+00 E=-4.709265D-01 MO Center= 6.4D-01, 7.5D-01, 3.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 0.184923 8 O px 222 0.167034 9 C s 226 0.154188 9 C s 249 -0.146436 10 N s 253 -0.146033 10 N s 280 0.139620 11 O s 307 0.134673 12 O s 169 -0.129071 7 C px 10 -0.127967 1 O s 200 0.125538 8 O px Vector 28 Occ=2.000000D+00 E=-4.568928D-01 MO Center= 2.6D-01, 7.6D-01, 4.4D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.204022 12 O s 303 0.172870 12 O s 249 -0.165272 10 N s 280 0.150208 11 O s 253 -0.141556 10 N s 276 0.127659 11 O s 334 0.121121 13 C s 196 -0.118898 8 O px 91 -0.117014 4 C s 87 -0.114828 4 C s Vector 29 Occ=2.000000D+00 E=-4.354422D-01 MO Center= -6.2D-01, -1.3D+00, -4.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.364697 6 C s 95 -0.322620 4 C s 64 0.235927 3 O s 10 0.210265 1 O s 60 0.199645 3 O s 6 0.175595 1 O s 33 -0.175094 2 N s 37 -0.156759 2 N s 61 -0.143811 3 O px 35 0.124912 2 N py Vector 30 Occ=2.000000D+00 E=-4.164528D-01 MO Center= -2.4D-01, 1.4D-01, -5.0D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.132919 10 N px 340 -0.120521 13 C py 10 0.118095 1 O s 280 0.112484 11 O s 35 0.108564 2 N py 36 -0.106172 2 N pz 252 -0.105540 10 N pz 6 0.098334 1 O s 276 0.094689 11 O s 333 -0.091496 13 C pz Vector 31 Occ=2.000000D+00 E=-4.032053D-01 MO Center= 5.7D-02, 7.2D-01, 4.5D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.240202 4 C s 149 -0.234218 6 C s 252 -0.199995 10 N pz 307 0.175638 12 O s 303 0.143775 12 O s 169 0.128277 7 C px 248 -0.127007 10 N pz 305 0.125959 12 O py 10 -0.116948 1 O s 115 -0.107020 5 C px Vector 32 Occ=2.000000D+00 E=-4.010572D-01 MO Center= -6.5D-01, -3.4D-01, -6.6D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.230206 2 N pz 251 0.162593 10 N py 32 0.145873 2 N pz 40 0.140297 2 N pz 252 -0.133613 10 N pz 63 0.122182 3 O pz 9 0.112719 1 O pz 247 0.103052 10 N py 277 0.099469 11 O px 280 -0.094707 11 O s Vector 33 Occ=2.000000D+00 E=-3.936984D-01 MO Center= -4.1D-01, -1.8D-01, -1.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.185141 11 O s 250 0.169570 10 N px 276 0.139161 11 O s 87 0.127329 4 C s 64 -0.124312 3 O s 34 -0.120600 2 N px 332 -0.111253 13 C py 380 -0.109981 15 H s 246 0.108788 10 N px 279 -0.104189 11 O pz Vector 34 Occ=2.000000D+00 E=-3.837575D-01 MO Center= -6.7D-01, -1.9D-01, -1.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.238299 6 C s 95 -0.209287 4 C s 10 0.187691 1 O s 280 -0.173198 11 O s 307 0.173960 12 O s 64 -0.148654 3 O s 6 0.141896 1 O s 8 -0.128378 1 O py 276 -0.127656 11 O s 277 0.125965 11 O px Vector 35 Occ=2.000000D+00 E=-3.760563D-01 MO Center= -7.8D-01, 2.0D-01, -4.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.162700 2 N pz 307 0.153265 12 O s 359 -0.148696 14 O py 361 0.137370 14 O s 251 -0.135849 10 N py 358 0.135419 14 O px 306 0.133979 12 O pz 420 -0.130571 19 H s 333 -0.126610 13 C pz 334 -0.114048 13 C s Vector 36 Occ=2.000000D+00 E=-3.658324D-01 MO Center= 3.2D-01, -1.2D+00, -1.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.200142 3 O s 61 -0.172223 3 O px 34 0.165376 2 N px 199 0.153296 8 O s 116 0.151376 5 C py 197 0.142826 8 O py 60 0.137986 3 O s 380 -0.135983 15 H s 149 0.134886 6 C s 10 -0.130297 1 O s Vector 37 Occ=2.000000D+00 E=-3.401386D-01 MO Center= 8.8D-01, 1.2D-01, 9.7D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 142 0.193629 6 C px 331 0.173294 13 C px 390 0.172396 16 H s 138 0.133642 6 C px 389 0.118818 16 H s 327 0.113924 13 C px 41 0.101770 2 N s 146 0.097299 6 C px 410 -0.097488 18 H s 198 -0.096587 8 O pz Vector 38 Occ=2.000000D+00 E=-3.279563D-01 MO Center= 1.1D+00, 5.6D-01, 4.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 -0.187522 8 O pz 149 -0.184431 6 C s 95 0.172238 4 C s 202 -0.162413 8 O pz 171 -0.134452 7 C pz 194 -0.124971 8 O pz 197 0.117907 8 O py 332 0.117497 13 C py 142 -0.104605 6 C px 199 0.105063 8 O s Vector 39 Occ=2.000000D+00 E=-3.109593D-01 MO Center= 7.9D-01, 6.4D-01, 2.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.380911 6 C s 95 0.349383 4 C s 198 -0.193439 8 O pz 202 -0.171501 8 O pz 332 -0.145455 13 C py 171 -0.138828 7 C pz 196 0.133731 8 O px 194 -0.129014 8 O pz 233 0.124666 9 C pz 200 0.110615 8 O px Vector 40 Occ=2.000000D+00 E=-2.933561D-01 MO Center= 1.3D+00, 3.0D-01, 3.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 197 0.228444 8 O py 201 0.176929 8 O py 199 0.158675 8 O s 193 0.154703 8 O py 115 -0.153143 5 C px 149 0.128195 6 C s 95 -0.120697 4 C s 88 0.116263 4 C px 143 0.111326 6 C py 111 -0.106600 5 C px Vector 41 Occ=2.000000D+00 E=-2.683213D-01 MO Center= 8.7D-01, 1.9D-01, -9.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.282867 6 C s 95 0.260754 4 C s 360 0.173643 14 O pz 197 -0.158807 8 O py 364 0.146012 14 O pz 170 0.144500 7 C py 199 -0.138003 8 O s 361 -0.135253 14 O s 116 0.133589 5 C py 201 -0.129066 8 O py Vector 42 Occ=2.000000D+00 E=-2.388879D-01 MO Center= -2.3D-01, 2.2D-03, -6.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 361 0.209842 14 O s 95 -0.184041 4 C s 149 0.179991 6 C s 359 -0.167040 14 O py 360 -0.146634 14 O pz 357 0.137996 14 O s 363 -0.137489 14 O py 420 -0.127420 19 H s 364 -0.126205 14 O pz 355 -0.114960 14 O py Vector 43 Occ=2.000000D+00 E=-2.154062D-01 MO Center= 1.0D+00, -4.8D-01, 5.3D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.211024 5 C pz 144 0.175958 6 C pz 198 -0.161290 8 O pz 121 0.154563 5 C pz 202 -0.148105 8 O pz 148 0.136085 6 C pz 149 -0.134276 6 C s 113 0.132080 5 C pz 90 0.118378 4 C pz 95 0.117755 4 C s Vector 44 Occ=2.000000D+00 E=-1.850196D-01 MO Center= -8.8D-01, 1.9D+00, 4.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 0.357985 10 N s 278 0.260721 11 O py 282 0.246432 11 O py 274 0.178963 11 O py 304 -0.172232 12 O px 284 -0.169950 11 O s 308 -0.165098 12 O px 305 0.150477 12 O py 309 0.127342 12 O py 358 -0.127235 14 O px Vector 45 Occ=2.000000D+00 E=-1.818347D-01 MO Center= -9.0D-01, -1.6D+00, -4.7D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.306433 2 N s 62 -0.216092 3 O py 66 -0.205639 3 O py 7 -0.173627 1 O px 11 -0.172334 1 O px 8 -0.161386 1 O py 58 -0.148425 3 O py 12 -0.135641 1 O py 3 -0.118662 1 O px 4 -0.112362 1 O py Vector 46 Occ=2.000000D+00 E=-1.775954D-01 MO Center= -9.3D-01, 1.3D+00, 3.8D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.237748 4 C s 149 -0.230233 6 C s 279 -0.219492 11 O pz 283 -0.203130 11 O pz 306 0.172652 12 O pz 310 0.157881 12 O pz 305 -0.150625 12 O py 275 -0.148192 11 O pz 257 -0.144852 10 N s 309 -0.136399 12 O py Vector 47 Occ=2.000000D+00 E=-1.761080D-01 MO Center= -9.9D-01, -2.3D+00, -7.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 -0.282917 3 O pz 9 0.264653 1 O pz 67 -0.257738 3 O pz 149 0.244704 6 C s 13 0.242720 1 O pz 95 -0.215098 4 C s 59 -0.190362 3 O pz 5 0.177775 1 O pz 41 0.161756 2 N s 231 -0.121227 9 C px Vector 48 Occ=2.000000D+00 E=-1.625020D-01 MO Center= -8.7D-01, -3.6D-01, -9.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 0.235732 14 O px 362 0.218632 14 O px 62 0.186990 3 O py 359 0.179963 14 O py 363 0.174026 14 O py 66 0.168831 3 O py 354 0.159342 14 O px 58 0.126213 3 O py 7 -0.123354 1 O px 149 0.121028 6 C s Vector 49 Occ=2.000000D+00 E=-1.592845D-01 MO Center= -8.0D-01, 1.9D+00, 7.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 0.287935 12 O px 308 0.261251 12 O px 278 0.222744 11 O py 282 0.217982 11 O py 300 0.196047 12 O px 279 0.151966 11 O pz 274 0.150386 11 O py 309 -0.140329 12 O py 283 0.138258 11 O pz 305 -0.132439 12 O py Vector 50 Occ=2.000000D+00 E=-1.519983D-01 MO Center= -8.2D-01, -1.8D+00, -7.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.364661 6 C s 95 -0.315123 4 C s 7 0.263586 1 O px 62 -0.246938 3 O py 11 0.243314 1 O px 66 -0.235602 3 O py 3 0.180163 1 O px 58 -0.167922 3 O py 358 0.135312 14 O px 362 0.133677 14 O px Vector 51 Occ=2.000000D+00 E=-1.352342D-01 MO Center= 4.6D-01, 3.1D-01, 1.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 0.201615 9 C pz 198 -0.160662 8 O pz 202 -0.154409 8 O pz 171 0.152382 7 C pz 90 -0.147281 4 C pz 257 -0.143383 10 N s 175 0.137191 7 C pz 229 0.131677 9 C pz 221 0.126618 9 C pz 117 -0.121272 5 C pz Vector 52 Occ=2.000000D+00 E=-7.817620D-02 MO Center= 3.8D-01, -3.0D-01, 4.5D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 148 -0.217602 6 C pz 94 0.205026 4 C pz 144 -0.205077 6 C pz 90 0.201510 4 C pz 95 0.177677 4 C s 149 -0.173864 6 C s 225 0.160157 9 C pz 229 0.147919 9 C pz 152 -0.133189 6 C pz 140 -0.131196 6 C pz Vector 53 Occ=0.000000D+00 E= 4.666000D-02 MO Center= 7.3D-03, -1.3D-01, 1.6D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.241733 5 C pz 175 -0.217635 7 C pz 260 0.207879 10 N pz 40 -0.201358 2 N pz 121 0.197754 5 C pz 341 0.196663 13 C pz 149 0.195184 6 C s 95 -0.190012 4 C s 233 -0.184234 9 C pz 98 -0.182643 4 C pz Vector 54 Occ=0.000000D+00 E= 8.035390D-02 MO Center= 4.3D+00, 4.8D-01, 1.4D+00, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 -3.870371 16 H s 95 3.616823 4 C s 150 3.467031 6 C px 149 -2.046050 6 C s 231 1.645139 9 C px 402 -1.341256 17 H s 96 1.296953 4 C px 230 1.290940 9 C s 176 1.132052 7 C s 177 0.855831 7 C px Vector 55 Occ=0.000000D+00 E= 8.994079D-02 MO Center= -2.0D-01, -1.9D-01, -6.5D-03, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.277325 6 C s 392 -0.877150 16 H s 95 -0.748877 4 C s 340 -0.691066 13 C py 152 0.475084 6 C pz 150 0.464530 6 C px 422 0.465957 19 H s 177 -0.461317 7 C px 412 -0.415673 18 H s 233 -0.353805 9 C pz Vector 56 Occ=0.000000D+00 E= 1.103286D-01 MO Center= 3.5D+00, -1.4D+00, 6.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 4.010795 15 H s 392 3.613814 16 H s 124 3.181901 5 C py 149 -2.995004 6 C s 402 -2.495341 17 H s 150 -2.449558 6 C px 177 2.400284 7 C px 122 -1.696161 5 C s 340 1.558584 13 C py 178 1.179441 7 C py Vector 57 Occ=0.000000D+00 E= 1.257796D-01 MO Center= -1.6D+00, 8.2D-01, -8.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 3.752994 18 H s 392 -2.846005 16 H s 339 2.729135 13 C px 422 2.178590 19 H s 95 -2.159330 4 C s 150 2.025149 6 C px 338 -2.014487 13 C s 340 -1.890173 13 C py 365 1.405118 14 O s 233 1.375113 9 C pz Vector 58 Occ=0.000000D+00 E= 1.372713D-01 MO Center= 1.6D+00, -6.6D-01, -8.4D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 6.841498 16 H s 382 -5.933935 15 H s 150 -4.422606 6 C px 124 -4.348762 5 C py 149 -2.449367 6 C s 123 2.436709 5 C px 402 -2.026838 17 H s 422 1.960873 19 H s 340 -1.926949 13 C py 412 -1.878068 18 H s Vector 59 Occ=0.000000D+00 E= 1.467230D-01 MO Center= 7.7D-03, -6.4D-01, 6.5D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 -5.467959 18 H s 382 5.150609 15 H s 392 -4.091487 16 H s 339 -3.905219 13 C px 124 3.466226 5 C py 150 2.516043 6 C px 341 2.223741 13 C pz 123 -1.884659 5 C px 402 1.816996 17 H s 177 -1.705824 7 C px Vector 60 Occ=0.000000D+00 E= 1.653062D-01 MO Center= 9.1D-01, 7.5D-01, -9.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.163645 10 N s 231 5.093439 9 C px 150 4.697730 6 C px 392 -3.852836 16 H s 177 -3.334742 7 C px 41 3.178654 2 N s 96 2.811373 4 C px 149 -2.675426 6 C s 402 2.663400 17 H s 338 -2.484698 13 C s Vector 61 Occ=0.000000D+00 E= 1.715165D-01 MO Center= 7.8D-02, -4.8D-01, 4.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.425782 6 C s 231 -4.242820 9 C px 257 -4.034179 10 N s 150 -3.016947 6 C px 95 -2.488355 4 C s 178 2.297352 7 C py 338 2.231745 13 C s 412 -2.205818 18 H s 392 2.133699 16 H s 96 -1.345592 4 C px Vector 62 Occ=0.000000D+00 E= 1.744294D-01 MO Center= 9.9D-01, -1.1D-01, -4.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.537771 4 C py 41 3.107649 2 N s 232 2.238510 9 C py 340 -2.172352 13 C py 341 1.516770 13 C pz 422 1.477478 19 H s 233 -1.345331 9 C pz 152 1.194737 6 C pz 14 -1.151830 1 O s 43 -1.061528 2 N py Vector 63 Occ=0.000000D+00 E= 1.798221D-01 MO Center= 1.6D+00, 5.3D-01, 9.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.235719 4 C s 41 -3.676285 2 N s 232 -3.438825 9 C py 150 3.400551 6 C px 177 2.715881 7 C px 392 -2.576654 16 H s 203 -2.303799 8 O s 402 -2.296807 17 H s 340 2.070281 13 C py 257 1.967690 10 N s Vector 64 Occ=0.000000D+00 E= 1.842015D-01 MO Center= 2.3D+00, -2.5D-01, 4.8D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -21.775237 6 C s 95 21.034986 4 C s 150 10.724240 6 C px 392 -7.625263 16 H s 96 7.448323 4 C px 231 7.464663 9 C px 97 7.409153 4 C py 41 6.149365 2 N s 230 4.998555 9 C s 178 -4.871224 7 C py Vector 65 Occ=0.000000D+00 E= 2.001094D-01 MO Center= 1.1D+00, -9.7D-01, -1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.127878 6 C s 95 -2.296852 4 C s 41 -1.923132 2 N s 125 -1.752997 5 C pz 177 -1.759023 7 C px 97 -1.696874 4 C py 232 -1.261552 9 C py 257 1.213904 10 N s 412 -1.188132 18 H s 98 -1.179188 4 C pz Vector 66 Occ=0.000000D+00 E= 2.056804D-01 MO Center= 9.0D-01, -2.1D-01, 1.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -5.256143 10 N s 232 5.198964 9 C py 149 -3.859706 6 C s 95 3.747392 4 C s 178 -2.891206 7 C py 179 -2.270742 7 C pz 341 2.269277 13 C pz 14 -1.878976 1 O s 412 -1.836450 18 H s 365 1.694066 14 O s Vector 67 Occ=0.000000D+00 E= 2.110504D-01 MO Center= 1.7D+00, -6.7D-01, 2.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.285802 6 C s 150 6.272839 6 C px 177 -6.114106 7 C px 392 -6.023885 16 H s 382 -4.650074 15 H s 124 -4.595866 5 C py 340 -3.827582 13 C py 338 3.021605 13 C s 95 -2.951810 4 C s 122 2.888028 5 C s Vector 68 Occ=0.000000D+00 E= 2.126962D-01 MO Center= 7.8D-01, 9.6D-01, 1.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 3.253952 13 C py 178 -2.497175 7 C py 231 -2.379525 9 C px 179 2.256828 7 C pz 97 -2.079677 4 C py 41 -1.800070 2 N s 311 -1.770445 12 O s 152 -1.694821 6 C pz 233 -1.512057 9 C pz 259 1.502021 10 N py Vector 69 Occ=0.000000D+00 E= 2.191878D-01 MO Center= 9.0D-01, -7.4D-02, 6.0D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 19.251361 4 C s 149 -18.800809 6 C s 178 -9.155459 7 C py 230 6.705192 9 C s 257 -6.128513 10 N s 41 -5.252450 2 N s 123 4.948359 5 C px 150 4.516002 6 C px 392 -4.414892 16 H s 340 4.269701 13 C py Vector 70 Occ=0.000000D+00 E= 2.319378D-01 MO Center= -5.8D-01, 4.6D-01, -2.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.373484 4 C s 339 -6.391734 13 C px 149 -5.288382 6 C s 340 4.119079 13 C py 412 -4.058654 18 H s 233 -2.950101 9 C pz 178 -2.932894 7 C py 257 -2.908200 10 N s 230 2.885929 9 C s 422 -2.535794 19 H s Vector 71 Occ=0.000000D+00 E= 2.330137D-01 MO Center= 2.4D-01, -3.6D-01, -6.9D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 5.149432 9 C pz 179 -4.631350 7 C pz 339 4.158264 13 C px 257 -3.802435 10 N s 232 3.587499 9 C py 149 -3.528683 6 C s 412 3.509668 18 H s 178 -3.367220 7 C py 341 -3.028980 13 C pz 231 -2.754003 9 C px Vector 72 Occ=0.000000D+00 E= 2.425894D-01 MO Center= -2.6D-01, 4.9D-01, -1.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.403539 10 N s 339 -6.091932 13 C px 232 -5.930195 9 C py 412 -5.862511 18 H s 149 4.209954 6 C s 178 3.617546 7 C py 284 -3.424361 11 O s 233 3.251136 9 C pz 179 -2.946276 7 C pz 95 -2.744676 4 C s Vector 73 Occ=0.000000D+00 E= 2.445322D-01 MO Center= -1.7D-01, -4.2D-01, 2.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -9.045586 6 C s 95 8.622067 4 C s 257 -7.988581 10 N s 232 7.601292 9 C py 97 7.069937 4 C py 123 6.764829 5 C px 178 -5.802669 7 C py 124 -5.347858 5 C py 412 -5.309817 18 H s 150 -5.041666 6 C px Vector 74 Occ=0.000000D+00 E= 2.497189D-01 MO Center= 9.9D-01, -4.5D-01, 1.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 41.348129 6 C s 95 -36.268856 4 C s 177 -11.889492 7 C px 123 -10.964631 5 C px 178 10.809403 7 C py 231 -9.132067 9 C px 230 -7.794043 9 C s 257 -7.268019 10 N s 340 -5.735654 13 C py 41 5.460013 2 N s Vector 75 Occ=0.000000D+00 E= 2.526075D-01 MO Center= 1.1D+00, -8.8D-01, 1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.579872 4 C s 149 -14.233635 6 C s 124 9.732246 5 C py 41 -9.434252 2 N s 340 7.507254 13 C py 382 6.268178 15 H s 151 -5.856970 6 C py 150 4.593105 6 C px 97 -4.085162 4 C py 230 4.041878 9 C s Vector 76 Occ=0.000000D+00 E= 2.580532D-01 MO Center= -9.8D-02, -2.1D-01, 1.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 13.835972 6 C s 95 -12.088329 4 C s 311 -4.828367 12 O s 341 -4.771448 13 C pz 257 4.553717 10 N s 41 -4.036806 2 N s 98 4.035154 4 C pz 123 -4.006687 5 C px 231 -3.713889 9 C px 340 -3.636250 13 C py Vector 77 Occ=0.000000D+00 E= 2.649579D-01 MO Center= 3.7D-01, -1.7D-01, -5.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 9.949454 9 C py 150 9.782857 6 C px 231 8.922916 9 C px 95 8.875692 4 C s 149 -8.408156 6 C s 178 -7.594283 7 C py 392 -7.444303 16 H s 340 -7.010460 13 C py 177 -6.324495 7 C px 339 -6.059473 13 C px Vector 78 Occ=0.000000D+00 E= 2.687433D-01 MO Center= -1.6D-01, -7.0D-01, 4.7D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 29.964724 6 C s 95 -26.937354 4 C s 233 -9.950583 9 C pz 178 8.347023 7 C py 341 7.482080 13 C pz 124 -7.306327 5 C py 340 -7.308375 13 C py 98 -7.094234 4 C pz 177 -6.771102 7 C px 230 -6.776015 9 C s Vector 79 Occ=0.000000D+00 E= 2.702538D-01 MO Center= 1.6D+00, -1.0D+00, -3.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.713017 4 C s 149 -13.221513 6 C s 125 7.973919 5 C pz 98 -7.077618 4 C pz 341 5.685252 13 C pz 179 5.520835 7 C pz 152 -5.479539 6 C pz 178 -4.931826 7 C py 150 4.701128 6 C px 382 4.588995 15 H s Vector 80 Occ=0.000000D+00 E= 2.834532D-01 MO Center= 2.5D-01, 2.4D-02, 3.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 177 7.599273 7 C px 149 -6.602638 6 C s 95 6.395109 4 C s 123 5.015384 5 C px 150 -4.757834 6 C px 96 -4.671706 4 C px 124 4.203210 5 C py 258 4.176758 10 N px 311 -4.136365 12 O s 284 3.882770 11 O s Vector 81 Occ=0.000000D+00 E= 2.892720D-01 MO Center= 1.1D+00, 8.2D-02, 4.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 8.172688 6 C px 177 -7.189989 7 C px 392 -6.722229 16 H s 41 6.547165 2 N s 149 4.336895 6 C s 14 -3.525476 1 O s 178 -3.485759 7 C py 203 3.268568 8 O s 231 3.153051 9 C px 311 -3.165844 12 O s Vector 82 Occ=0.000000D+00 E= 2.996984D-01 MO Center= -1.1D+00, -5.4D-01, -5.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 -11.561615 13 C py 42 10.755905 2 N px 68 9.819275 3 O s 257 8.093161 10 N s 284 -7.438178 11 O s 14 -7.153037 1 O s 96 -6.721931 4 C px 341 -6.509599 13 C pz 258 -6.090631 10 N px 43 -6.049647 2 N py Vector 83 Occ=0.000000D+00 E= 3.071397D-01 MO Center= -4.2D-01, 1.4D-01, 2.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 78.345527 6 C s 95 -70.385477 4 C s 178 23.258361 7 C py 231 -18.404373 9 C px 177 -17.505555 7 C px 123 -16.595556 5 C px 230 -16.536176 9 C s 232 -13.241530 9 C py 340 -12.048739 13 C py 176 -8.400379 7 C s Vector 84 Occ=0.000000D+00 E= 3.155004D-01 MO Center= 7.2D-01, 1.7D-01, 6.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 14.161311 10 N s 232 -7.546014 9 C py 231 7.503934 9 C px 149 -6.934670 6 C s 150 5.931784 6 C px 95 5.637013 4 C s 311 -5.206648 12 O s 341 4.044027 13 C pz 233 -3.845089 9 C pz 392 -3.638398 16 H s Vector 85 Occ=0.000000D+00 E= 3.199976D-01 MO Center= 3.7D-01, 2.7D-01, -4.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 26.657180 6 C s 95 -19.953593 4 C s 231 -12.940972 9 C px 257 -7.248903 10 N s 96 -6.746934 4 C px 340 -5.830786 13 C py 150 -5.170112 6 C px 41 -5.102061 2 N s 338 5.084747 13 C s 178 3.887298 7 C py Vector 86 Occ=0.000000D+00 E= 3.291515D-01 MO Center= 2.8D-01, -1.1D+00, -2.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 17.610956 2 N s 97 14.239540 4 C py 14 -7.295144 1 O s 340 -7.238834 13 C py 124 -6.106970 5 C py 43 -5.178867 2 N py 232 4.600554 9 C py 96 4.320307 4 C px 98 3.952036 4 C pz 382 -3.181915 15 H s Vector 87 Occ=0.000000D+00 E= 3.332856D-01 MO Center= -3.4D-01, -4.1D-01, 4.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.324994 4 C s 257 -7.843834 10 N s 41 -4.658398 2 N s 230 4.520618 9 C s 232 3.966317 9 C py 412 -3.899002 18 H s 339 -3.468195 13 C px 149 -3.436751 6 C s 150 3.053644 6 C px 122 2.549864 5 C s Vector 88 Occ=0.000000D+00 E= 3.412166D-01 MO Center= 2.4D-01, -2.7D-01, -3.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 24.382285 6 C s 95 -22.026007 4 C s 97 -14.059636 4 C py 41 -12.598237 2 N s 257 12.297585 10 N s 232 -11.784217 9 C py 96 -7.940778 4 C px 150 -6.964926 6 C px 233 -6.251974 9 C pz 178 6.187844 7 C py Vector 89 Occ=0.000000D+00 E= 3.511118D-01 MO Center= 1.0D-01, 1.9D-01, -1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.921380 10 N s 150 6.229470 6 C px 149 -4.786043 6 C s 124 -4.678090 5 C py 231 4.693158 9 C px 95 3.901636 4 C s 392 -3.241370 16 H s 96 3.020913 4 C px 178 -3.000118 7 C py 412 2.956613 18 H s Vector 90 Occ=0.000000D+00 E= 3.529705D-01 MO Center= -3.2D-01, -4.5D-01, -2.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -10.503322 6 C s 95 10.418667 4 C s 257 -7.700149 10 N s 340 4.606477 13 C py 41 3.983220 2 N s 230 3.697652 9 C s 178 -2.828666 7 C py 232 2.819252 9 C py 150 2.450543 6 C px 96 2.363309 4 C px Vector 91 Occ=0.000000D+00 E= 3.606177D-01 MO Center= -1.8D-01, 4.4D-01, -5.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 22.550240 4 C s 149 -22.455144 6 C s 340 10.753437 13 C py 150 6.414545 6 C px 96 5.850456 4 C px 42 -5.677156 2 N px 230 5.371083 9 C s 231 5.280860 9 C px 177 5.130262 7 C px 178 -4.784034 7 C py Vector 92 Occ=0.000000D+00 E= 3.667958D-01 MO Center= -2.3D-01, -5.1D-01, -3.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 17.260664 6 C s 95 -15.395965 4 C s 41 -11.804536 2 N s 97 -8.906870 4 C py 150 -8.252230 6 C px 98 -8.040966 4 C pz 96 -7.241015 4 C px 232 -5.954090 9 C py 178 5.108064 7 C py 68 4.936654 3 O s Vector 93 Occ=0.000000D+00 E= 3.710493D-01 MO Center= -5.3D-02, 1.2D+00, 4.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 14.714002 10 N s 149 -9.014292 6 C s 231 7.072607 9 C px 232 -7.008796 9 C py 284 -5.119550 11 O s 95 4.355488 4 C s 179 4.232443 7 C pz 41 3.282132 2 N s 178 2.955398 7 C py 258 -2.954842 10 N px Vector 94 Occ=0.000000D+00 E= 3.787387D-01 MO Center= 2.4D-01, 2.4D-01, -1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 23.461769 6 C s 95 -18.862295 4 C s 177 -12.486964 7 C px 340 -8.501267 13 C py 123 -7.174243 5 C px 178 6.656406 7 C py 257 -6.479430 10 N s 258 -5.304767 10 N px 124 -4.884196 5 C py 150 4.759579 6 C px Vector 95 Occ=0.000000D+00 E= 3.849093D-01 MO Center= 3.9D-01, 7.0D-01, 2.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -13.772265 6 C s 95 13.669123 4 C s 41 -4.919200 2 N s 340 4.806666 13 C py 177 4.666970 7 C px 150 4.473142 6 C px 178 -3.335042 7 C py 230 3.088639 9 C s 124 2.904637 5 C py 260 2.673324 10 N pz Vector 96 Occ=0.000000D+00 E= 3.868202D-01 MO Center= 9.6D-02, 8.3D-01, 1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 231 5.232009 9 C px 341 5.075260 13 C pz 149 -4.602406 6 C s 232 4.115348 9 C py 340 -3.993729 13 C py 178 -3.557638 7 C py 257 3.396888 10 N s 338 -3.055417 13 C s 392 2.797959 16 H s 339 -2.730141 13 C px Vector 97 Occ=0.000000D+00 E= 3.938717D-01 MO Center= 3.1D-01, -4.5D-01, 2.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 5.417454 2 N s 340 4.352860 13 C py 124 3.489540 5 C py 382 3.047070 15 H s 98 -2.689247 4 C pz 260 2.696737 10 N pz 179 -2.660942 7 C pz 341 2.669303 13 C pz 392 -2.602275 16 H s 150 2.577074 6 C px Vector 98 Occ=0.000000D+00 E= 4.011184D-01 MO Center= 3.4D-01, -2.5D-01, 2.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.789666 6 C s 124 5.863237 5 C py 382 4.766320 15 H s 123 -4.739101 5 C px 150 4.405362 6 C px 257 -4.124059 10 N s 392 -3.598622 16 H s 177 -3.283086 7 C px 179 3.256204 7 C pz 95 -2.798362 4 C s Vector 99 Occ=0.000000D+00 E= 4.056480D-01 MO Center= 6.6D-01, 6.0D-02, 3.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -22.831905 6 C s 95 22.032891 4 C s 177 8.253776 7 C px 150 7.909520 6 C px 257 7.151623 10 N s 124 6.076142 5 C py 231 5.210623 9 C px 96 4.619177 4 C px 233 4.534907 9 C pz 97 4.412634 4 C py Vector 100 Occ=0.000000D+00 E= 4.107161D-01 MO Center= 5.4D-01, 6.3D-01, 3.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 4.470398 6 C px 339 4.237609 13 C px 232 -3.597417 9 C py 311 -3.489177 12 O s 260 3.224859 10 N pz 340 3.179060 13 C py 392 -3.185392 16 H s 178 2.585892 7 C py 203 -2.537660 8 O s 95 2.524764 4 C s Vector 101 Occ=0.000000D+00 E= 4.134292D-01 MO Center= -3.5D-01, -7.1D-01, 2.7D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 19.660299 4 C s 149 -16.880223 6 C s 340 11.176230 13 C py 124 7.596213 5 C py 41 -6.843840 2 N s 177 6.307733 7 C px 151 -5.537933 6 C py 230 5.302855 9 C s 97 -5.053347 4 C py 257 -4.693107 10 N s Vector 102 Occ=0.000000D+00 E= 4.183501D-01 MO Center= 1.4D-01, -3.9D-01, -6.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.662358 4 C s 149 -14.342722 6 C s 257 -9.287725 10 N s 150 -9.086098 6 C px 177 7.618123 7 C px 123 6.663471 5 C px 392 6.624709 16 H s 230 6.106627 9 C s 232 6.023178 9 C py 178 -5.440707 7 C py Vector 103 Occ=0.000000D+00 E= 4.259341D-01 MO Center= 2.0D-01, 3.2D-01, -1.1D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -53.806402 6 C s 95 52.189280 4 C s 178 -19.134193 7 C py 232 16.556177 9 C py 231 15.537583 9 C px 41 -15.281352 2 N s 230 13.701835 9 C s 150 10.261616 6 C px 177 9.453844 7 C px 123 7.665640 5 C px Vector 104 Occ=0.000000D+00 E= 4.300729D-01 MO Center= -3.2D-02, -1.1D-01, -2.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 10.355023 2 N px 96 -8.696883 4 C px 68 7.382568 3 O s 149 7.389499 6 C s 43 -6.957507 2 N py 95 -6.794183 4 C s 14 -6.532937 1 O s 340 -6.411708 13 C py 233 -6.306774 9 C pz 260 6.089164 10 N pz Vector 105 Occ=0.000000D+00 E= 4.364683D-01 MO Center= -5.2D-01, 8.5D-01, 5.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 29.771176 6 C s 95 -26.429049 4 C s 231 -11.374419 9 C px 178 11.176873 7 C py 258 10.109557 10 N px 230 -9.662804 9 C s 233 -9.585063 9 C pz 123 -9.412235 5 C px 311 -7.294970 12 O s 232 -7.195069 9 C py Vector 106 Occ=0.000000D+00 E= 4.424747D-01 MO Center= -1.8D-01, -1.0D+00, -5.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 26.469157 6 C s 95 -22.956925 4 C s 177 -10.825597 7 C px 123 -8.213820 5 C px 178 7.426949 7 C py 150 6.265790 6 C px 340 -5.358680 13 C py 392 -5.235750 16 H s 41 4.842057 2 N s 230 -4.136908 9 C s Vector 107 Occ=0.000000D+00 E= 4.439851D-01 MO Center= 7.3D-01, 1.5D-01, -1.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 16.318266 6 C s 95 -12.334520 4 C s 177 -9.686931 7 C px 203 8.018034 8 O s 150 7.306476 6 C px 123 -6.698099 5 C px 233 -5.620816 9 C pz 98 -5.591410 4 C pz 392 -5.078944 16 H s 340 -4.793771 13 C py Vector 108 Occ=0.000000D+00 E= 4.469704D-01 MO Center= -8.0D-02, -5.2D-01, -5.4D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 4.123002 15 H s 98 -3.707531 4 C pz 124 3.658717 5 C py 232 3.364068 9 C py 381 3.088399 15 H s 341 2.911246 13 C pz 44 2.550618 2 N pz 145 -2.468315 6 C s 339 -2.472361 13 C px 233 -2.400708 9 C pz Vector 109 Occ=0.000000D+00 E= 4.567111D-01 MO Center= -5.6D-01, 2.8D-01, -1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 18.317764 6 C s 95 -13.319453 4 C s 233 -7.667652 9 C pz 232 -7.394311 9 C py 178 7.172353 7 C py 338 5.758862 13 C s 257 -5.333295 10 N s 340 5.058003 13 C py 231 -4.893323 9 C px 177 -4.744402 7 C px Vector 110 Occ=0.000000D+00 E= 4.601305D-01 MO Center= 4.0D-01, -4.0D-02, 4.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 19.577199 6 C s 95 -15.365387 4 C s 124 -10.090944 5 C py 203 -9.334136 8 O s 340 -8.867974 13 C py 177 -5.526978 7 C px 178 5.531649 7 C py 382 -5.296469 15 H s 233 -4.890848 9 C pz 338 4.679950 13 C s Vector 111 Occ=0.000000D+00 E= 4.710651D-01 MO Center= -7.0D-01, 1.9D-01, -4.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 10.517017 13 C px 231 -7.265294 9 C px 177 6.885272 7 C px 412 5.677248 18 H s 68 4.883427 3 O s 258 4.872451 10 N px 179 4.562092 7 C pz 150 -4.399171 6 C px 42 4.300924 2 N px 259 -3.707007 10 N py Vector 112 Occ=0.000000D+00 E= 4.737580D-01 MO Center= -1.4D-01, 1.1D-01, 2.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -15.957818 6 C s 95 14.559813 4 C s 96 7.186978 4 C px 257 6.633637 10 N s 42 -6.427648 2 N px 231 6.069359 9 C px 150 5.933993 6 C px 98 5.253224 4 C pz 97 4.997511 4 C py 151 -4.381846 6 C py Vector 113 Occ=0.000000D+00 E= 4.767195D-01 MO Center= 4.3D-02, 3.9D-01, 2.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.414153 4 C s 149 -16.100221 6 C s 340 6.779456 13 C py 259 6.490902 10 N py 232 -5.525775 9 C py 177 5.378560 7 C px 341 5.062600 13 C pz 41 -4.872867 2 N s 230 4.222616 9 C s 233 -3.638550 9 C pz Vector 114 Occ=0.000000D+00 E= 4.827333D-01 MO Center= 7.1D-02, 9.0D-01, 5.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 14.896365 6 C s 95 -13.212994 4 C s 178 12.634344 7 C py 232 -10.501140 9 C py 231 -6.388708 9 C px 123 -5.418969 5 C px 203 -4.669027 8 O s 230 -4.433113 9 C s 260 -3.936402 10 N pz 284 -3.948828 11 O s Vector 115 Occ=0.000000D+00 E= 4.875136D-01 MO Center= -3.2D-01, 2.1D-01, -3.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 42.443608 6 C s 95 -36.244633 4 C s 231 -19.319381 9 C px 340 -11.305998 13 C py 96 -10.001347 4 C px 338 9.924709 13 C s 150 -8.452700 6 C px 178 7.903945 7 C py 42 7.548608 2 N px 124 -7.371226 5 C py Vector 116 Occ=0.000000D+00 E= 4.939661D-01 MO Center= -3.0D-01, 8.1D-01, -2.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 32.977646 6 C s 95 -29.090385 4 C s 231 -11.839291 9 C px 178 9.193977 7 C py 340 -8.338837 13 C py 230 -6.763376 9 C s 123 -6.249331 5 C px 150 -4.995113 6 C px 258 4.954729 10 N px 124 -4.826238 5 C py Vector 117 Occ=0.000000D+00 E= 5.003160D-01 MO Center= -1.6D-01, -4.6D-01, -5.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 5.873606 9 C pz 257 -5.692379 10 N s 311 5.245813 12 O s 260 -5.157560 10 N pz 96 4.857963 4 C px 421 4.798764 19 H s 150 4.352630 6 C px 179 -4.254118 7 C pz 232 4.176549 9 C py 339 -4.117356 13 C px Vector 118 Occ=0.000000D+00 E= 5.115987D-01 MO Center= -4.4D-01, -6.5D-01, -4.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 16.832309 6 C s 95 -14.342202 4 C s 43 10.899711 2 N py 97 -9.851965 4 C py 232 -8.292078 9 C py 14 8.004624 1 O s 177 -7.593599 7 C px 340 6.176655 13 C py 41 -6.017867 2 N s 124 -3.811794 5 C py Vector 119 Occ=0.000000D+00 E= 5.158360D-01 MO Center= 2.4D-01, -2.6D-02, -8.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 17.914028 4 C s 149 -15.947177 6 C s 177 9.265290 7 C px 340 8.441534 13 C py 124 6.628990 5 C py 41 -5.476170 2 N s 230 4.947718 9 C s 123 4.752013 5 C px 203 -4.672676 8 O s 91 -4.246086 4 C s Vector 120 Occ=0.000000D+00 E= 5.238201D-01 MO Center= 2.9D-01, 5.4D-01, -6.0D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -39.096859 6 C s 95 37.779649 4 C s 232 15.852265 9 C py 178 -13.249456 7 C py 257 -12.386346 10 N s 230 9.885010 9 C s 233 9.908263 9 C pz 97 8.818510 4 C py 150 8.756244 6 C px 259 -8.056317 10 N py Vector 121 Occ=0.000000D+00 E= 5.429887D-01 MO Center= 2.8D-01, -3.1D-01, 1.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 16.396178 6 C s 95 -14.024071 4 C s 41 6.971181 2 N s 231 -5.947598 9 C px 257 -5.672985 10 N s 68 -5.454171 3 O s 258 4.997249 10 N px 284 4.816035 11 O s 365 -4.509045 14 O s 178 3.971343 7 C py Vector 122 Occ=0.000000D+00 E= 5.449529D-01 MO Center= -5.1D-01, -1.0D+00, -9.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 38.765111 6 C s 95 -34.520917 4 C s 177 -10.152955 7 C px 178 9.585365 7 C py 231 -8.851988 9 C px 341 -8.703307 13 C pz 96 -8.483744 4 C px 340 -8.219494 13 C py 41 -7.881446 2 N s 123 -7.182407 5 C px Vector 123 Occ=0.000000D+00 E= 5.487464D-01 MO Center= -9.9D-01, 2.7D-01, -5.4D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 24.221237 10 N s 41 20.358875 2 N s 284 -11.114325 11 O s 232 -9.263701 9 C py 68 -9.177346 3 O s 311 -8.776051 12 O s 95 -7.382290 4 C s 14 -6.141059 1 O s 178 5.314167 7 C py 258 -4.751193 10 N px Vector 124 Occ=0.000000D+00 E= 5.592952D-01 MO Center= -1.0D+00, 3.4D-01, -2.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 9.384520 10 N s 232 -5.836003 9 C py 339 5.256827 13 C px 14 4.518483 1 O s 149 -4.397460 6 C s 231 4.293578 9 C px 150 3.715909 6 C px 258 -3.628018 10 N px 97 3.535059 4 C py 42 -3.191496 2 N px Vector 125 Occ=0.000000D+00 E= 5.712497D-01 MO Center= -5.5D-01, 6.2D-01, -1.0D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 19.118390 6 C s 365 -16.211900 14 O s 95 -15.102756 4 C s 257 -14.889640 10 N s 41 12.554961 2 N s 231 -12.189889 9 C px 421 7.431937 19 H s 341 -6.615832 13 C pz 258 5.640253 10 N px 338 5.624229 13 C s Vector 126 Occ=0.000000D+00 E= 5.786850D-01 MO Center= -2.4D-01, -2.2D-01, -1.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -21.212189 10 N s 41 19.921105 2 N s 14 -11.192595 1 O s 311 9.997598 12 O s 97 9.901507 4 C py 232 9.620257 9 C py 284 8.422593 11 O s 43 -5.857925 2 N py 365 5.729686 14 O s 421 -5.227050 19 H s Vector 127 Occ=0.000000D+00 E= 5.983393D-01 MO Center= 2.6D-01, -1.6D-01, 1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 30.753487 6 C s 95 -26.477165 4 C s 41 15.984893 2 N s 68 -8.884645 3 O s 178 8.715024 7 C py 231 -7.508434 9 C px 230 -7.167549 9 C s 177 -6.241737 7 C px 311 -5.926176 12 O s 232 -5.831175 9 C py Vector 128 Occ=0.000000D+00 E= 6.201538D-01 MO Center= 1.3D+00, -3.1D-01, 2.7D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 7.050981 11 O s 340 5.452805 13 C py 257 -4.898309 10 N s 14 4.843127 1 O s 95 4.566490 4 C s 149 -4.172739 6 C s 311 -4.039453 12 O s 43 3.851867 2 N py 260 3.559939 10 N pz 341 3.440329 13 C pz Vector 129 Occ=0.000000D+00 E= 6.368312D-01 MO Center= 5.4D-02, 2.3D-01, 2.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 18.040373 6 C s 311 15.878766 12 O s 95 -14.226900 4 C s 68 -12.626968 3 O s 257 -9.656299 10 N s 258 -9.512937 10 N px 284 -9.258883 11 O s 42 -9.172874 2 N px 41 9.085825 2 N s 177 -8.968174 7 C px Vector 130 Occ=0.000000D+00 E= 6.430881D-01 MO Center= 9.2D-01, 3.6D-01, 3.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 10.791900 11 O s 311 -8.789145 12 O s 260 6.306964 10 N pz 41 -5.498471 2 N s 258 5.277820 10 N px 97 -4.589838 4 C py 124 4.567678 5 C py 68 4.360837 3 O s 341 4.204655 13 C pz 365 4.222086 14 O s Vector 131 Occ=0.000000D+00 E= 6.505150D-01 MO Center= 3.3D-01, -9.2D-01, -1.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 12.218017 3 O s 14 -10.006668 1 O s 42 9.566411 2 N px 43 -8.484612 2 N py 150 7.939291 6 C px 340 -7.458040 13 C py 311 6.640925 12 O s 258 -5.924599 10 N px 284 -5.421926 11 O s 392 -5.201279 16 H s Vector 132 Occ=0.000000D+00 E= 6.621576D-01 MO Center= 7.3D-01, 5.0D-02, -2.1D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -10.303475 6 C s 95 9.878450 4 C s 150 8.213586 6 C px 340 6.137959 13 C py 42 -5.998973 2 N px 68 -5.822153 3 O s 257 5.482714 10 N s 96 5.097686 4 C px 231 5.096255 9 C px 392 -4.603446 16 H s Vector 133 Occ=0.000000D+00 E= 6.764974D-01 MO Center= 6.7D-01, 3.6D-02, 7.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 9.284362 11 O s 340 -5.343460 13 C py 97 5.243113 4 C py 150 4.905436 6 C px 311 -4.550391 12 O s 14 -4.131776 1 O s 232 4.092725 9 C py 178 -3.682701 7 C py 260 3.673266 10 N pz 43 -3.620740 2 N py Vector 134 Occ=0.000000D+00 E= 6.797881D-01 MO Center= 2.4D-01, 2.8D-01, 3.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 32.242074 6 C s 95 -29.282701 4 C s 311 11.828079 12 O s 14 -11.082502 1 O s 284 -11.035345 11 O s 178 10.787311 7 C py 340 -9.382157 13 C py 231 -9.216851 9 C px 68 9.109720 3 O s 42 8.692760 2 N px Vector 135 Occ=0.000000D+00 E= 6.888584D-01 MO Center= 5.0D-01, -1.4D+00, -1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 16.321906 1 O s 68 -14.211515 3 O s 149 13.790949 6 C s 42 -11.495181 2 N px 95 -11.515790 4 C s 43 9.179578 2 N py 123 -6.878583 5 C px 178 5.129920 7 C py 177 -4.823211 7 C px 97 -4.225634 4 C py Vector 136 Occ=0.000000D+00 E= 6.980115D-01 MO Center= 8.9D-02, -3.9D-01, -3.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 14.009465 6 C s 95 -12.059750 4 C s 41 -7.732114 2 N s 97 -6.588195 4 C py 421 6.544554 19 H s 14 4.125949 1 O s 96 -4.037813 4 C px 177 -3.415667 7 C px 91 -3.372948 4 C s 381 3.246438 15 H s Vector 137 Occ=0.000000D+00 E= 7.038623D-01 MO Center= 1.2D+00, -5.9D-01, 1.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 18.839480 6 C s 95 -15.905219 4 C s 41 -9.797329 2 N s 97 -7.325501 4 C py 232 -7.138162 9 C py 178 5.925049 7 C py 14 5.307226 1 O s 98 -4.910566 4 C pz 177 -4.842840 7 C px 96 -4.466245 4 C px Vector 138 Occ=0.000000D+00 E= 7.123633D-01 MO Center= 7.5D-01, 2.3D-04, 2.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.105230 4 C s 149 -7.973197 6 C s 42 -3.703337 2 N px 227 3.605467 9 C px 118 -3.546145 5 C s 340 3.456941 13 C py 14 3.227969 1 O s 257 3.236231 10 N s 401 -3.187911 17 H s 43 3.092256 2 N py Vector 139 Occ=0.000000D+00 E= 7.210595D-01 MO Center= 5.5D-01, -4.9D-01, 1.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 9.677742 2 N s 14 -5.243085 1 O s 97 4.562310 4 C py 284 -3.816278 11 O s 257 3.501435 10 N s 258 -3.235322 10 N px 340 -2.882625 13 C py 43 -2.786728 2 N py 124 -2.789527 5 C py 120 -2.532129 5 C py Vector 140 Occ=0.000000D+00 E= 7.321901D-01 MO Center= 3.5D-01, 7.6D-01, 3.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 8.259750 13 C py 177 6.539123 7 C px 311 -5.952482 12 O s 95 5.443750 4 C s 149 -4.467128 6 C s 231 -3.844111 9 C px 258 3.662684 10 N px 232 -3.554649 9 C py 118 3.311861 5 C s 336 2.868002 13 C py Vector 141 Occ=0.000000D+00 E= 7.491221D-01 MO Center= 4.3D-01, 8.3D-03, 3.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.085785 4 C s 149 -15.038385 6 C s 257 -9.553913 10 N s 177 5.183289 7 C px 284 4.888279 11 O s 340 4.417614 13 C py 178 -4.371322 7 C py 230 4.307454 9 C s 232 4.163109 9 C py 174 -3.872370 7 C py Vector 142 Occ=0.000000D+00 E= 7.526273D-01 MO Center= 9.3D-01, -2.9D-01, 6.5D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.730805 4 C s 149 -10.575600 6 C s 14 5.694462 1 O s 124 4.933692 5 C py 340 4.399017 13 C py 42 -4.343580 2 N px 43 3.915711 2 N py 91 3.794430 4 C s 172 -3.708723 7 C s 150 3.232294 6 C px Vector 143 Occ=0.000000D+00 E= 7.652952D-01 MO Center= 6.9D-02, 4.4D-03, 1.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.123044 4 C s 149 -14.440980 6 C s 340 7.187460 13 C py 68 -6.075781 3 O s 42 -5.113678 2 N px 14 4.892822 1 O s 150 4.827459 6 C px 231 4.370694 9 C px 339 -4.013607 13 C px 96 3.551783 4 C px Vector 144 Occ=0.000000D+00 E= 7.774502D-01 MO Center= 9.2D-02, -5.2D-02, -2.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.262913 4 C s 149 -13.848498 6 C s 284 9.039798 11 O s 177 7.440496 7 C px 41 -7.056000 2 N s 260 6.240003 10 N pz 311 -6.224400 12 O s 258 6.180892 10 N px 340 5.267729 13 C py 150 -4.781817 6 C px Vector 145 Occ=0.000000D+00 E= 7.905675D-01 MO Center= -3.5D-01, 1.8D-02, 8.6D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.684303 6 C s 95 -5.758239 4 C s 411 -5.462727 18 H s 233 -5.356794 9 C pz 227 -5.011128 9 C px 338 4.672498 13 C s 341 4.285848 13 C pz 172 4.253111 7 C s 97 4.206216 4 C py 232 -3.910942 9 C py Vector 146 Occ=0.000000D+00 E= 7.972157D-01 MO Center= 2.3D-02, -7.2D-02, -2.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.643277 10 N s 284 -4.176902 11 O s 260 -3.966883 10 N pz 95 -3.803784 4 C s 149 3.493480 6 C s 41 3.402319 2 N s 228 -3.392811 9 C py 172 -3.202118 7 C s 68 -2.844012 3 O s 227 2.481592 9 C px Vector 147 Occ=0.000000D+00 E= 8.042322D-01 MO Center= 3.3D-01, -3.1D-01, 3.5D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.798820 2 N s 257 6.756106 10 N s 95 -5.359588 4 C s 97 5.065550 4 C py 149 5.085630 6 C s 233 -4.689391 9 C pz 227 4.527629 9 C px 124 -4.480384 5 C py 411 -3.702281 18 H s 232 -3.542365 9 C py Vector 148 Occ=0.000000D+00 E= 8.104949D-01 MO Center= 7.9D-01, -7.2D-01, -1.3D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 5.730554 9 C py 97 4.958550 4 C py 41 4.779495 2 N s 340 -4.402465 13 C py 257 -3.800137 10 N s 123 3.748399 5 C px 150 -3.575012 6 C px 14 -3.509598 1 O s 42 3.161636 2 N px 124 -3.126627 5 C py Vector 149 Occ=0.000000D+00 E= 8.252892D-01 MO Center= 1.9D-01, -5.6D-01, -3.3D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 5.267945 5 C py 381 4.307705 15 H s 334 4.153672 13 C s 41 -4.017801 2 N s 120 3.589827 5 C py 149 3.552157 6 C s 365 3.418036 14 O s 411 -3.304231 18 H s 123 -3.271979 5 C px 226 -3.242903 9 C s Vector 150 Occ=0.000000D+00 E= 8.300913D-01 MO Center= 4.0D-01, 2.3D-02, -1.7D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 4.733382 10 N s 95 -4.240670 4 C s 150 -3.746041 6 C px 228 -3.416661 9 C py 149 3.242854 6 C s 120 -2.750130 5 C py 227 2.692826 9 C px 231 -2.695814 9 C px 124 -2.616771 5 C py 173 2.623327 7 C px Vector 151 Occ=0.000000D+00 E= 8.442436D-01 MO Center= 6.9D-01, -5.0D-01, -1.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.958354 4 C s 150 6.507474 6 C px 145 -6.097405 6 C s 149 -5.902397 6 C s 41 -5.029442 2 N s 124 5.016455 5 C py 120 4.906245 5 C py 93 -4.377836 4 C py 146 4.297076 6 C px 172 4.162439 7 C s Vector 152 Occ=0.000000D+00 E= 8.516572D-01 MO Center= 1.8D+00, 1.3D-01, 4.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 12.031775 6 C px 95 10.406073 4 C s 149 -9.552344 6 C s 231 8.438248 9 C px 392 -5.598629 16 H s 391 -5.254202 16 H s 96 5.039513 4 C px 42 -4.433773 2 N px 146 4.265850 6 C px 118 4.016474 5 C s Vector 153 Occ=0.000000D+00 E= 8.776678D-01 MO Center= 1.1D+00, 5.8D-01, 3.8D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.722571 4 C s 149 -9.191908 6 C s 150 5.230112 6 C px 145 4.763607 6 C s 257 -4.216618 10 N s 97 3.904344 4 C py 231 3.634483 9 C px 230 3.052699 9 C s 174 2.941609 7 C py 96 2.593300 4 C px Vector 154 Occ=0.000000D+00 E= 8.877605D-01 MO Center= 7.1D-01, 5.4D-01, 3.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 229 4.235895 9 C pz 257 -3.887104 10 N s 173 3.809930 7 C px 365 3.670683 14 O s 258 -3.647708 10 N px 226 3.516311 9 C s 228 3.355821 9 C py 149 2.792979 6 C s 124 -2.726107 5 C py 147 -2.654238 6 C py Vector 155 Occ=0.000000D+00 E= 9.013171D-01 MO Center= 1.7D+00, -7.8D-01, 2.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.582907 6 C s 118 -5.472525 5 C s 119 -5.465385 5 C px 147 -5.346144 6 C py 149 -4.208597 6 C s 257 4.196967 10 N s 150 3.958474 6 C px 95 3.815332 4 C s 124 -3.361306 5 C py 96 3.124844 4 C px Vector 156 Occ=0.000000D+00 E= 9.074156D-01 MO Center= 8.6D-01, -2.9D-01, 2.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.626888 6 C s 227 -7.841893 9 C px 173 -6.242715 7 C px 95 -6.129144 4 C s 257 -5.996551 10 N s 118 5.643092 5 C s 177 -5.508551 7 C px 91 -4.592764 4 C s 147 4.362358 6 C py 336 -4.005213 13 C py Vector 157 Occ=0.000000D+00 E= 9.297187D-01 MO Center= 9.7D-01, 6.1D-01, 4.2D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 10.067347 10 N s 226 -7.716515 9 C s 95 -7.047891 4 C s 149 5.416404 6 C s 232 -4.825780 9 C py 311 -3.194702 12 O s 147 2.874651 6 C py 177 -2.735711 7 C px 118 2.711612 5 C s 173 -2.428100 7 C px Vector 158 Occ=0.000000D+00 E= 9.359610D-01 MO Center= 9.5D-01, -4.7D-01, 2.1D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 18.204291 6 C s 95 -15.763997 4 C s 118 -10.507564 5 C s 92 7.673337 4 C px 150 -6.263730 6 C px 172 6.263795 7 C s 334 6.092354 13 C s 231 -5.952890 9 C px 257 -5.960722 10 N s 336 -5.325532 13 C py Vector 159 Occ=0.000000D+00 E= 9.456342D-01 MO Center= -2.0D-01, -3.2D-01, -5.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 10.670518 2 N s 149 9.177777 6 C s 95 -8.573491 4 C s 91 -8.003547 4 C s 92 6.033263 4 C px 118 -5.386139 5 C s 336 -4.898845 13 C py 43 3.915359 2 N py 37 3.865177 2 N s 227 -3.504020 9 C px Vector 160 Occ=0.000000D+00 E= 9.686432D-01 MO Center= 1.1D+00, 2.9D-01, 4.6D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.344629 7 C s 203 -6.039198 8 O s 41 -5.779323 2 N s 91 4.814509 4 C s 177 4.697003 7 C px 95 4.665729 4 C s 145 -3.894457 6 C s 173 3.356611 7 C px 226 -3.335400 9 C s 149 -3.198974 6 C s Vector 161 Occ=0.000000D+00 E= 9.727626D-01 MO Center= 4.0D-01, -1.3D+00, -2.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 -10.797753 4 C s 41 9.966149 2 N s 93 6.642335 4 C py 119 -5.856924 5 C px 118 5.299831 5 C s 92 -5.139655 4 C px 147 -3.594505 6 C py 334 -3.444872 13 C s 97 3.305334 4 C py 382 3.164165 15 H s Vector 162 Occ=0.000000D+00 E= 9.844743D-01 MO Center= 3.9D-01, -9.5D-02, 9.9D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 12.144666 9 C s 149 -7.745337 6 C s 95 7.473583 4 C s 93 6.770031 4 C py 173 6.650759 7 C px 232 4.518340 9 C py 231 4.413132 9 C px 203 -4.075747 8 O s 334 -4.086801 13 C s 178 -3.905774 7 C py Vector 163 Occ=0.000000D+00 E= 9.936080D-01 MO Center= 8.9D-01, 3.9D-01, -9.7D-03, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.471705 4 C s 149 -9.968064 6 C s 334 6.516345 13 C s 203 5.730976 8 O s 173 -4.877231 7 C px 93 -4.780964 4 C py 257 -4.592304 10 N s 41 -4.552289 2 N s 118 4.094704 5 C s 147 4.000134 6 C py Vector 164 Occ=0.000000D+00 E= 1.006300D+00 MO Center= 4.6D-01, 7.4D-01, 2.8D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.670613 6 C s 173 -7.739274 7 C px 174 7.349556 7 C py 228 -7.384405 9 C py 118 -6.115911 5 C s 91 5.917805 4 C s 229 -5.849992 9 C pz 92 5.408560 4 C px 147 5.294393 6 C py 334 -5.075984 13 C s Vector 165 Occ=0.000000D+00 E= 1.015202D+00 MO Center= -6.9D-02, 4.1D-01, 3.2D-03, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 7.617452 5 C s 92 -6.753664 4 C px 334 -5.800298 13 C s 226 5.095612 9 C s 336 4.000940 13 C py 232 -3.495618 9 C py 150 -3.311077 6 C px 257 3.114497 10 N s 177 3.002257 7 C px 96 -2.838706 4 C px Vector 166 Occ=0.000000D+00 E= 1.021179D+00 MO Center= -6.8D-01, -2.4D+00, -7.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 4.716786 4 C pz 257 4.134398 10 N s 41 3.621937 2 N s 91 -3.420075 4 C s 44 -3.044589 2 N pz 93 2.937727 4 C py 341 -2.825774 13 C pz 95 -2.723312 4 C s 40 2.465056 2 N pz 119 -2.412173 5 C px Vector 167 Occ=0.000000D+00 E= 1.027337D+00 MO Center= 5.1D-01, 6.3D-01, 1.7D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 22.623667 6 C s 95 -18.186053 4 C s 257 -9.374681 10 N s 177 -8.669582 7 C px 203 6.845534 8 O s 174 -6.609097 7 C py 231 -5.230549 9 C px 340 -4.821500 13 C py 123 -3.980339 5 C px 147 -3.559678 6 C py Vector 168 Occ=0.000000D+00 E= 1.030112D+00 MO Center= -5.8D-01, 6.5D-01, 3.2D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 19.059323 6 C s 95 -16.937034 4 C s 178 5.768804 7 C py 91 -5.569919 4 C s 231 -5.487404 9 C px 232 -5.398013 9 C py 172 4.929010 7 C s 177 -3.876243 7 C px 230 -3.713059 9 C s 43 3.455508 2 N py Vector 169 Occ=0.000000D+00 E= 1.053054D+00 MO Center= -2.0D-01, 1.8D-01, -1.9D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.871668 7 C s 203 -6.249477 8 O s 174 5.189384 7 C py 95 4.870954 4 C s 227 -3.401012 9 C px 149 -3.333195 6 C s 257 -2.775862 10 N s 93 -2.730792 4 C py 68 -2.702069 3 O s 228 -2.274892 9 C py Vector 170 Occ=0.000000D+00 E= 1.072425D+00 MO Center= 2.4D-02, -4.2D-01, 3.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -10.354270 6 C s 95 9.759997 4 C s 41 -8.056863 2 N s 172 7.644624 7 C s 226 -6.917909 9 C s 68 3.744107 3 O s 257 3.593001 10 N s 145 -3.399465 6 C s 173 -2.992259 7 C px 284 -3.005720 11 O s Vector 171 Occ=0.000000D+00 E= 1.091828D+00 MO Center= 3.0D-01, 5.6D-01, 1.9D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 8.716264 9 C s 257 4.940758 10 N s 172 -4.804277 7 C s 365 -4.151795 14 O s 173 3.117581 7 C px 311 -3.083567 12 O s 118 -2.589790 5 C s 337 -2.360797 13 C pz 145 2.333041 6 C s 335 -2.230621 13 C px Vector 172 Occ=0.000000D+00 E= 1.100585D+00 MO Center= 7.3D-01, -4.5D-01, 2.1D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 11.047672 4 C s 149 -10.799624 6 C s 91 -6.730769 4 C s 41 -6.657408 2 N s 334 5.933049 13 C s 178 -5.020737 7 C py 232 3.934751 9 C py 231 3.822709 9 C px 230 3.556217 9 C s 120 3.532461 5 C py Vector 173 Occ=0.000000D+00 E= 1.109991D+00 MO Center= 3.3D-01, 8.4D-01, 2.8D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -11.722316 6 C s 118 10.791382 5 C s 91 -8.584724 4 C s 257 -8.025630 10 N s 173 7.018902 7 C px 334 6.850869 13 C s 95 6.308135 4 C s 174 -6.242458 7 C py 227 5.940566 9 C px 340 5.787612 13 C py Vector 174 Occ=0.000000D+00 E= 1.123018D+00 MO Center= 5.6D-01, 1.3D-01, 2.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.607379 5 C s 91 -8.108873 4 C s 145 -7.549314 6 C s 149 -5.383817 6 C s 95 5.156234 4 C s 146 5.030343 6 C px 172 4.220130 7 C s 119 -4.006094 5 C px 334 3.523564 13 C s 174 -3.418845 7 C py Vector 175 Occ=0.000000D+00 E= 1.142313D+00 MO Center= 6.7D-01, -2.0D-01, 1.3D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 12.325678 6 C s 172 -10.898918 7 C s 226 9.477165 9 C s 149 -8.889807 6 C s 95 8.722988 4 C s 174 6.819961 7 C py 334 -6.750700 13 C s 146 -6.302876 6 C px 91 6.114778 4 C s 118 -5.921746 5 C s Vector 176 Occ=0.000000D+00 E= 1.153449D+00 MO Center= 4.2D-01, 1.9D-01, 1.1D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -15.741905 6 C s 95 14.362036 4 C s 172 -11.997647 7 C s 226 9.942086 9 C s 91 7.434875 4 C s 118 -6.602207 5 C s 227 5.922128 9 C px 173 5.877143 7 C px 178 -5.510381 7 C py 231 4.643588 9 C px Vector 177 Occ=0.000000D+00 E= 1.166808D+00 MO Center= -5.9D-02, 9.9D-02, -9.8D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 9.215766 13 C s 227 7.879104 9 C px 172 -6.661734 7 C s 118 4.780581 5 C s 229 4.245264 9 C pz 173 4.130218 7 C px 336 4.007593 13 C py 174 -3.805718 7 C py 145 -3.737199 6 C s 228 2.986057 9 C py Vector 178 Occ=0.000000D+00 E= 1.189285D+00 MO Center= -8.6D-02, 4.5D-01, 1.1D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 13.922817 9 C s 172 -12.351875 7 C s 334 -6.187848 13 C s 91 5.229128 4 C s 173 4.938781 7 C px 227 4.810263 9 C px 95 -4.479107 4 C s 335 -4.338981 13 C px 118 -3.415392 5 C s 145 3.415246 6 C s Vector 179 Occ=0.000000D+00 E= 1.204908D+00 MO Center= -1.4D-01, -1.3D-01, -1.3D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.782882 6 C s 311 -3.940203 12 O s 91 3.582986 4 C s 334 -3.134728 13 C s 253 3.100314 10 N s 336 2.929861 13 C py 92 -2.738573 4 C px 120 -2.347342 5 C py 146 -2.341209 6 C px 307 -2.338322 12 O s Vector 180 Occ=0.000000D+00 E= 1.210731D+00 MO Center= 1.9D-01, 4.5D-01, 2.4D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 12.123158 5 C s 145 -10.157678 6 C s 172 5.750162 7 C s 92 -4.832446 4 C px 146 4.504124 6 C px 120 4.392925 5 C py 253 4.381408 10 N s 226 -3.980173 9 C s 91 -3.658578 4 C s 41 -3.201557 2 N s Vector 181 Occ=0.000000D+00 E= 1.225798D+00 MO Center= -4.4D-01, 5.8D-02, 1.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.368792 5 C s 91 -8.332837 4 C s 149 -7.235813 6 C s 95 6.947485 4 C s 145 -5.459322 6 C s 41 -4.478205 2 N s 253 -4.276316 10 N s 311 3.695514 12 O s 120 3.210068 5 C py 178 -3.215408 7 C py Vector 182 Occ=0.000000D+00 E= 1.226204D+00 MO Center= -1.9D-01, -9.3D-01, -9.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 18.351073 6 C s 95 -16.430102 4 C s 41 5.991505 2 N s 118 -5.950580 5 C s 37 5.778635 2 N s 177 -5.350934 7 C px 68 -4.375323 3 O s 178 4.217016 7 C py 91 4.138857 4 C s 145 4.104027 6 C s Vector 183 Occ=0.000000D+00 E= 1.237224D+00 MO Center= -2.5D-02, 2.6D-01, 3.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -7.806738 6 C s 95 7.196036 4 C s 172 -7.192002 7 C s 334 4.603888 13 C s 226 3.821463 9 C s 178 -3.648482 7 C py 228 2.865918 9 C py 340 2.594865 13 C py 232 2.428203 9 C py 119 2.338310 5 C px Vector 184 Occ=0.000000D+00 E= 1.244004D+00 MO Center= 5.4D-01, 2.8D-01, 4.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.397984 6 C s 95 -6.390595 4 C s 178 4.310506 7 C py 145 -3.839119 6 C s 172 3.659264 7 C s 203 -3.332250 8 O s 179 3.293355 7 C pz 232 -3.283482 9 C py 233 -3.230459 9 C pz 173 3.169944 7 C px Vector 185 Occ=0.000000D+00 E= 1.251896D+00 MO Center= -2.7D-01, -9.9D-01, -1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 11.575015 5 C s 145 -10.563225 6 C s 91 -7.107333 4 C s 146 4.359973 6 C px 174 -4.268134 7 C py 120 3.559813 5 C py 37 3.118188 2 N s 232 3.106950 9 C py 340 -3.110433 13 C py 257 -2.856757 10 N s Vector 186 Occ=0.000000D+00 E= 1.254355D+00 MO Center= -5.6D-01, -6.6D-01, -2.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 8.302281 5 C s 91 -5.554050 4 C s 145 -5.260302 6 C s 93 -4.520346 4 C py 68 -3.484785 3 O s 120 3.229299 5 C py 92 -3.062622 4 C px 340 -3.077379 13 C py 231 2.819422 9 C px 38 -2.693211 2 N px Vector 187 Occ=0.000000D+00 E= 1.258458D+00 MO Center= -6.6D-02, 2.2D-01, -1.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 15.216962 6 C s 95 -12.940431 4 C s 145 -8.194425 6 C s 334 7.522749 13 C s 172 6.697168 7 C s 178 6.382122 7 C py 91 -6.065427 4 C s 232 -5.240148 9 C py 37 3.742294 2 N s 123 -3.653780 5 C px Vector 188 Occ=0.000000D+00 E= 1.264673D+00 MO Center= 4.4D-01, 1.3D-01, 3.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 4.578570 10 N s 226 4.457281 9 C s 149 -4.110726 6 C s 173 3.775233 7 C px 14 3.646886 1 O s 145 -3.542019 6 C s 203 -3.180622 8 O s 177 3.075015 7 C px 199 -3.013275 8 O s 95 2.979834 4 C s Vector 189 Occ=0.000000D+00 E= 1.274378D+00 MO Center= 2.4D-01, -1.9D-01, -1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.549603 6 C s 95 -10.090629 4 C s 145 -9.335177 6 C s 119 4.480910 5 C px 203 3.993307 8 O s 174 -3.943739 7 C py 91 3.794635 4 C s 118 3.730827 5 C s 231 -3.659672 9 C px 120 3.532097 5 C py Vector 190 Occ=0.000000D+00 E= 1.278523D+00 MO Center= 3.6D-01, 1.7D-01, 9.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -7.016244 6 C s 91 6.635094 4 C s 149 -5.623837 6 C s 14 4.625944 1 O s 119 4.562812 5 C px 365 4.439357 14 O s 95 4.238105 4 C s 92 4.201438 4 C px 231 3.764385 9 C px 334 -3.760377 13 C s Vector 191 Occ=0.000000D+00 E= 1.290973D+00 MO Center= -3.6D-01, 3.3D-01, 5.9D-03, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -18.041288 6 C s 95 16.919600 4 C s 257 -6.163908 10 N s 284 6.089628 11 O s 145 5.986436 6 C s 178 -5.721620 7 C py 340 4.618635 13 C py 230 3.977694 9 C s 231 3.799850 9 C px 232 3.707880 9 C py Vector 192 Occ=0.000000D+00 E= 1.304991D+00 MO Center= -3.4D-01, 1.3D-01, -2.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -15.901640 6 C s 95 14.523201 4 C s 226 -8.455412 9 C s 173 -5.810883 7 C px 284 -5.501525 11 O s 340 4.873917 13 C py 178 -4.549771 7 C py 230 4.393635 9 C s 93 3.998884 4 C py 145 3.802882 6 C s Vector 193 Occ=0.000000D+00 E= 1.312475D+00 MO Center= -1.4D-01, -1.1D+00, -1.6D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -16.269469 6 C s 95 15.508277 4 C s 68 -5.218727 3 O s 172 4.915897 7 C s 231 4.810889 9 C px 178 -4.742574 7 C py 14 4.393345 1 O s 226 -4.380481 9 C s 42 -4.222033 2 N px 173 -4.200133 7 C px Vector 194 Occ=0.000000D+00 E= 1.317310D+00 MO Center= -5.1D-01, 5.3D-01, 3.9D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.467804 4 C s 118 6.972865 5 C s 149 -6.888557 6 C s 145 -6.024546 6 C s 311 5.624176 12 O s 91 -4.890205 4 C s 257 -4.507290 10 N s 172 4.335288 7 C s 334 4.145341 13 C s 284 -4.092939 11 O s Vector 195 Occ=0.000000D+00 E= 1.320215D+00 MO Center= -2.0D-01, 5.1D-01, -6.3D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 8.079923 11 O s 172 7.322865 7 C s 311 -7.309108 12 O s 145 -5.760847 6 C s 258 5.061820 10 N px 365 4.822379 14 O s 334 -4.473898 13 C s 260 4.399014 10 N pz 256 4.236662 10 N pz 254 3.806907 10 N px Vector 196 Occ=0.000000D+00 E= 1.329861D+00 MO Center= -2.6D-02, 2.2D-01, 2.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 13.235994 6 C s 95 -11.219641 4 C s 257 5.731531 10 N s 311 -5.491571 12 O s 147 4.959517 6 C py 227 -4.910936 9 C px 173 -4.374526 7 C px 177 -3.850326 7 C px 92 3.818760 4 C px 178 3.754494 7 C py Vector 197 Occ=0.000000D+00 E= 1.340091D+00 MO Center= -4.1D-01, -9.3D-01, -5.8D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.071339 1 O s 68 -7.438275 3 O s 118 -7.319923 5 C s 42 -6.728080 2 N px 38 -5.570988 2 N px 226 -5.434625 9 C s 334 5.021410 13 C s 340 4.864926 13 C py 43 4.801875 2 N py 92 4.781572 4 C px Vector 198 Occ=0.000000D+00 E= 1.344210D+00 MO Center= -2.8D-02, 1.6D-01, -1.6D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.468433 5 C s 334 -8.052643 13 C s 149 6.136076 6 C s 228 -4.968879 9 C py 92 -4.935467 4 C px 95 -4.752600 4 C s 253 3.883915 10 N s 147 3.507875 6 C py 41 -3.102003 2 N s 336 3.046488 13 C py Vector 199 Occ=0.000000D+00 E= 1.357330D+00 MO Center= 3.2D-01, -1.6D-01, 1.1D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 16.267141 7 C s 145 -9.830502 6 C s 226 -8.981428 9 C s 227 -8.024390 9 C px 149 6.942163 6 C s 95 -6.789108 4 C s 173 -5.019479 7 C px 146 4.972268 6 C px 118 4.173591 5 C s 174 -4.096226 7 C py Vector 200 Occ=0.000000D+00 E= 1.363730D+00 MO Center= -4.8D-01, -1.2D-01, -2.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 9.848658 6 C s 95 -8.633650 4 C s 334 6.011997 13 C s 118 5.345435 5 C s 172 -5.219667 7 C s 232 -5.063014 9 C py 91 -4.840860 4 C s 178 4.366456 7 C py 227 4.268451 9 C px 14 -3.968132 1 O s Vector 201 Occ=0.000000D+00 E= 1.376519D+00 MO Center= 2.6D-01, 3.3D-01, 1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.744380 5 C s 145 -7.746595 6 C s 172 6.118133 7 C s 92 -4.893715 4 C px 14 -3.924306 1 O s 365 3.499241 14 O s 120 3.370789 5 C py 146 3.334574 6 C px 226 -3.268787 9 C s 334 -2.957024 13 C s Vector 202 Occ=0.000000D+00 E= 1.396665D+00 MO Center= 1.5D-01, -5.9D-01, -6.7D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 14.850861 6 C s 118 -11.626939 5 C s 37 8.287862 2 N s 120 -7.246984 5 C py 93 5.630955 4 C py 146 -5.505911 6 C px 41 5.153502 2 N s 172 -5.059214 7 C s 92 4.591930 4 C px 334 -4.507778 13 C s Vector 203 Occ=0.000000D+00 E= 1.404846D+00 MO Center= -5.5D-01, 1.3D-01, -3.5D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.219082 7 C s 227 -7.665885 9 C px 41 -7.053818 2 N s 149 6.324840 6 C s 336 -5.136930 13 C py 311 -4.863448 12 O s 95 -4.760121 4 C s 68 4.237245 3 O s 340 -4.001501 13 C py 173 -3.951116 7 C px Vector 204 Occ=0.000000D+00 E= 1.413912D+00 MO Center= 5.7D-01, -8.6D-02, 1.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.676232 13 C s 91 -6.342790 4 C s 93 -5.035799 4 C py 284 -5.043600 11 O s 227 4.928360 9 C px 145 4.601951 6 C s 14 4.411735 1 O s 68 -4.320384 3 O s 253 4.007129 10 N s 147 -3.826203 6 C py Vector 205 Occ=0.000000D+00 E= 1.423377D+00 MO Center= 5.9D-01, 3.4D-01, 3.6D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.709224 7 C s 257 -3.586911 10 N s 227 -3.277075 9 C px 14 -3.226450 1 O s 118 2.941525 5 C s 173 -2.616556 7 C px 38 2.498081 2 N px 231 -2.417189 9 C px 311 2.267415 12 O s 365 -2.275140 14 O s Vector 206 Occ=0.000000D+00 E= 1.426608D+00 MO Center= -6.3D-03, 3.7D-01, 1.4D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.973120 7 C s 340 -6.201184 13 C py 147 -5.888621 6 C py 14 -5.379222 1 O s 119 -5.286883 5 C px 334 -4.869623 13 C s 68 4.690157 3 O s 42 4.374063 2 N px 92 -3.670542 4 C px 174 -3.595935 7 C py Vector 207 Occ=0.000000D+00 E= 1.448827D+00 MO Center= 2.4D-01, 1.8D-01, 5.2D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.588008 13 C s 226 -8.565668 9 C s 91 -5.981384 4 C s 228 5.747683 9 C py 335 5.350737 13 C px 172 4.813748 7 C s 173 -4.314355 7 C px 150 3.496019 6 C px 253 -3.508200 10 N s 227 -3.485150 9 C px Vector 208 Occ=0.000000D+00 E= 1.461687D+00 MO Center= 1.7D-01, -7.4D-01, -2.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.766670 5 C s 147 6.031244 6 C py 149 -5.588502 6 C s 95 5.328227 4 C s 173 -4.925643 7 C px 334 -4.460585 13 C s 174 3.969424 7 C py 257 3.263774 10 N s 38 -2.938823 2 N px 226 -2.809317 9 C s Vector 209 Occ=0.000000D+00 E= 1.474830D+00 MO Center= 1.9D-01, -6.1D-01, -5.1D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 8.924959 4 C px 118 -8.890835 5 C s 68 -7.653619 3 O s 91 7.480114 4 C s 149 -7.502518 6 C s 119 7.291637 5 C px 95 7.150119 4 C s 334 -6.863297 13 C s 14 6.698520 1 O s 336 -6.507976 13 C py Vector 210 Occ=0.000000D+00 E= 1.487609D+00 MO Center= 5.2D-01, -6.4D-01, -3.6D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 12.969065 7 C s 119 -12.036384 5 C px 91 -11.708816 4 C s 147 -10.670367 6 C py 92 -9.262873 4 C px 118 7.116284 5 C s 174 -6.734410 7 C py 145 -5.542775 6 C s 93 4.362160 4 C py 173 4.114026 7 C px Vector 211 Occ=0.000000D+00 E= 1.500474D+00 MO Center= 3.2D-02, -4.5D-01, -2.2D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 20.573732 13 C s 93 -10.232147 4 C py 91 -9.180284 4 C s 95 8.818461 4 C s 149 -8.524233 6 C s 92 7.992680 4 C px 145 -7.886498 6 C s 173 6.267580 7 C px 227 6.223339 9 C px 336 -5.057208 13 C py Vector 212 Occ=0.000000D+00 E= 1.506742D+00 MO Center= 3.3D-01, -3.4D-01, -1.7D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.602894 6 C s 95 -6.031404 4 C s 91 5.649414 4 C s 177 -2.877457 7 C px 337 2.710606 13 C pz 92 2.662960 4 C px 119 2.538396 5 C px 341 -2.491650 13 C pz 98 2.124149 4 C pz 146 2.099207 6 C px Vector 213 Occ=0.000000D+00 E= 1.524458D+00 MO Center= 3.9D-01, -2.2D-01, 1.6D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 12.286297 9 C s 173 7.113778 7 C px 147 -6.757569 6 C py 334 -6.014518 13 C s 93 5.875207 4 C py 119 -5.513336 5 C px 145 5.040943 6 C s 120 -4.699064 5 C py 257 -4.318790 10 N s 284 3.664744 11 O s Vector 214 Occ=0.000000D+00 E= 1.529957D+00 MO Center= 2.8D-01, -2.8D-01, 1.7D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 13.780914 9 C s 149 -7.462248 6 C s 41 7.238078 2 N s 95 6.851040 4 C s 68 -6.223763 3 O s 336 -6.108693 13 C py 284 5.676717 11 O s 334 -5.649410 13 C s 337 -4.307271 13 C pz 118 -3.836759 5 C s Vector 215 Occ=0.000000D+00 E= 1.538939D+00 MO Center= -2.6D-01, 7.7D-01, -1.1D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.497057 13 C s 91 -6.428097 4 C s 226 -6.338540 9 C s 118 5.961769 5 C s 284 5.071961 11 O s 93 -4.983610 4 C py 172 4.918255 7 C s 257 -4.704125 10 N s 145 -4.406567 6 C s 258 4.085238 10 N px Vector 216 Occ=0.000000D+00 E= 1.549484D+00 MO Center= 7.5D-01, -2.5D-01, 1.7D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 9.448442 6 C s 95 -8.068189 4 C s 145 -7.620507 6 C s 147 -7.130276 6 C py 226 6.554909 9 C s 173 6.262758 7 C px 119 -5.854378 5 C px 174 -5.313811 7 C py 91 -5.098682 4 C s 227 3.909033 9 C px Vector 217 Occ=0.000000D+00 E= 1.553061D+00 MO Center= 5.1D-01, -4.7D-01, 6.1D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 12.031031 4 C s 172 -10.356598 7 C s 118 -9.132780 5 C s 226 9.166833 9 C s 227 7.692575 9 C px 173 6.056008 7 C px 145 5.703124 6 C s 120 -5.405798 5 C py 149 4.763196 6 C s 334 -4.549588 13 C s Vector 218 Occ=0.000000D+00 E= 1.580043D+00 MO Center= -4.5D-01, 6.5D-02, -5.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 11.048655 7 C s 118 10.190429 5 C s 226 -8.833271 9 C s 227 -7.747782 9 C px 173 -7.616747 7 C px 334 -5.813733 13 C s 92 -4.696550 4 C px 145 -3.500265 6 C s 421 -3.217991 19 H s 149 -3.155108 6 C s Vector 219 Occ=0.000000D+00 E= 1.591693D+00 MO Center= 5.9D-01, -2.2D-01, 1.2D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 9.599694 13 C s 226 -8.264360 9 C s 150 -4.946556 6 C px 227 4.059547 9 C px 68 3.851549 3 O s 337 3.493052 13 C pz 336 3.257007 13 C py 42 3.124913 2 N px 145 -3.025920 6 C s 93 -2.921515 4 C py Vector 220 Occ=0.000000D+00 E= 1.604000D+00 MO Center= 1.3D+00, 9.0D-01, 6.7D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 7.136816 9 C px 334 6.918155 13 C s 95 4.021623 4 C s 336 3.932096 13 C py 173 3.896643 7 C px 401 -3.897444 17 H s 203 3.477771 8 O s 149 -3.404742 6 C s 174 -3.335089 7 C py 145 -3.115076 6 C s Vector 221 Occ=0.000000D+00 E= 1.614425D+00 MO Center= -5.2D-01, 5.5D-01, -2.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 12.434317 4 C s 145 7.172091 6 C s 118 -6.660850 5 C s 334 -6.240803 13 C s 172 -4.349159 7 C s 119 4.006712 5 C px 336 3.967324 13 C py 284 3.450516 11 O s 174 2.953682 7 C py 147 2.769915 6 C py Vector 222 Occ=0.000000D+00 E= 1.639063D+00 MO Center= 1.6D-02, -1.2D-01, 1.1D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.975682 7 C s 226 -8.457433 9 C s 149 7.014860 6 C s 334 6.946952 13 C s 95 -4.857818 4 C s 118 4.675328 5 C s 411 -4.181171 18 H s 173 -3.409910 7 C px 146 3.070237 6 C px 145 -2.922390 6 C s Vector 223 Occ=0.000000D+00 E= 1.652095D+00 MO Center= 5.5D-01, -2.1D-01, -5.2D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 5.893908 13 C s 284 -4.677593 11 O s 145 -4.479551 6 C s 150 4.141401 6 C px 258 -3.796546 10 N px 177 -3.569744 7 C px 93 -3.179912 4 C py 68 -3.027924 3 O s 257 3.018415 10 N s 227 2.961577 9 C px Vector 224 Occ=0.000000D+00 E= 1.681112D+00 MO Center= 2.4D-01, -4.8D-01, -1.7D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.647810 6 C s 95 -4.776348 4 C s 365 -3.637045 14 O s 226 3.226164 9 C s 177 -2.866744 7 C px 150 2.362307 6 C px 391 -2.297091 16 H s 199 -2.280657 8 O s 336 -2.182420 13 C py 145 2.086467 6 C s Vector 225 Occ=0.000000D+00 E= 1.690868D+00 MO Center= -9.4D-02, 1.6D-01, -8.3D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.354878 4 C s 226 4.039707 9 C s 361 -2.912939 14 O s 172 -2.404802 7 C s 173 2.240545 7 C px 336 2.171716 13 C py 227 1.666103 9 C px 118 -1.567241 5 C s 340 -1.528519 13 C py 37 -1.517816 2 N s Vector 226 Occ=0.000000D+00 E= 1.723917D+00 MO Center= 2.6D-02, -5.1D-01, -3.1D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.752600 7 C s 257 -5.387235 10 N s 91 -4.972816 4 C s 149 4.517924 6 C s 227 -4.226034 9 C px 336 -3.241963 13 C py 226 -3.197431 9 C s 68 -2.998174 3 O s 173 -2.816586 7 C px 381 2.680462 15 H s Vector 227 Occ=0.000000D+00 E= 1.727945D+00 MO Center= -3.3D-01, 3.7D-01, -1.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 10.086439 10 N s 91 7.564578 4 C s 284 -5.635676 11 O s 253 5.558699 10 N s 336 5.518884 13 C py 227 4.242809 9 C px 228 -4.132777 9 C py 232 -4.049774 9 C py 334 -3.946714 13 C s 172 -3.274141 7 C s Vector 228 Occ=0.000000D+00 E= 1.744438D+00 MO Center= -6.0D-02, 2.0D-01, 1.4D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.407390 6 C s 172 -6.413478 7 C s 91 6.291298 4 C s 95 -6.154961 4 C s 145 4.997714 6 C s 335 -4.250160 13 C px 411 -4.268272 18 H s 410 -3.330804 18 H s 150 -3.095812 6 C px 233 -3.098868 9 C pz Vector 229 Occ=0.000000D+00 E= 1.754400D+00 MO Center= 2.0D-01, -3.8D-01, 9.8D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.089192 6 C s 95 -5.032589 4 C s 257 -4.948376 10 N s 68 -3.966531 3 O s 41 3.310750 2 N s 226 3.325497 9 C s 311 3.284169 12 O s 253 -2.987592 10 N s 380 -2.936309 15 H s 120 -2.884623 5 C py Vector 230 Occ=0.000000D+00 E= 1.783814D+00 MO Center= -2.8D-01, -8.9D-02, 6.0D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.580621 5 C s 37 -4.166526 2 N s 257 -4.076579 10 N s 228 3.741229 9 C py 334 3.519270 13 C s 335 3.397904 13 C px 149 -3.273593 6 C s 311 3.235238 12 O s 93 -3.112832 4 C py 92 -3.010156 4 C px Vector 231 Occ=0.000000D+00 E= 1.795801D+00 MO Center= -2.2D-01, -2.0D-01, -1.9D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 5.044579 2 N s 93 4.545018 4 C py 334 -4.347284 13 C s 284 2.870112 11 O s 41 2.666520 2 N s 335 -2.574431 13 C px 149 -2.314466 6 C s 92 2.267522 4 C px 120 -2.233655 5 C py 381 -2.061738 15 H s Vector 232 Occ=0.000000D+00 E= 1.800358D+00 MO Center= -1.9D-01, 7.0D-02, -2.0D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 11.740288 4 C s 257 6.889537 10 N s 334 -5.908598 13 C s 311 -4.223416 12 O s 228 -3.968402 9 C py 37 -3.901677 2 N s 199 -3.874036 8 O s 336 3.861062 13 C py 118 -3.547359 5 C s 146 -3.399138 6 C px Vector 233 Occ=0.000000D+00 E= 1.813757D+00 MO Center= -4.0D-01, 4.8D-01, 2.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 13.736461 9 C s 41 9.447751 2 N s 257 9.396630 10 N s 95 -8.469084 4 C s 149 7.794524 6 C s 172 -7.460941 7 C s 311 -6.387984 12 O s 253 -5.473533 10 N s 334 -4.475407 13 C s 173 3.899509 7 C px Vector 234 Occ=0.000000D+00 E= 1.825294D+00 MO Center= -8.9D-01, -1.7D+00, -5.0D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 16.392091 2 N s 14 -8.277158 1 O s 226 -7.346945 9 C s 95 -6.202298 4 C s 97 5.834725 4 C py 149 5.793836 6 C s 68 -5.711458 3 O s 253 4.481025 10 N s 257 -4.228002 10 N s 10 4.049794 1 O s Vector 235 Occ=0.000000D+00 E= 1.840777D+00 MO Center= 2.8D-02, 5.4D-01, 2.1D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 14.047507 4 C s 118 -11.867012 5 C s 334 -10.037173 13 C s 257 -9.647834 10 N s 226 9.491378 9 C s 284 8.017320 11 O s 145 7.879700 6 C s 172 -7.315541 7 C s 146 -5.569546 6 C px 150 -4.319637 6 C px Vector 236 Occ=0.000000D+00 E= 1.856914D+00 MO Center= 9.0D-01, -1.8D-01, 1.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 17.064431 5 C s 145 -15.008985 6 C s 91 -11.753861 4 C s 172 9.514722 7 C s 37 4.413777 2 N s 93 3.706193 4 C py 199 -3.650185 8 O s 95 -3.478919 4 C s 150 -3.188141 6 C px 390 3.190907 16 H s Vector 237 Occ=0.000000D+00 E= 1.864612D+00 MO Center= -4.0D-01, 4.9D-02, 3.7D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.985549 10 N s 227 6.362357 9 C px 253 5.699591 10 N s 173 4.513856 7 C px 228 -4.521607 9 C py 14 4.167832 1 O s 255 -3.561321 10 N py 226 -2.875738 9 C s 119 -2.759908 5 C px 147 -2.650922 6 C py Vector 238 Occ=0.000000D+00 E= 1.872250D+00 MO Center= -1.9D-01, -3.1D-01, -5.5D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 7.442729 9 C px 149 -7.255413 6 C s 95 6.807810 4 C s 173 5.955114 7 C px 91 -5.303430 4 C s 172 -5.050553 7 C s 93 4.849141 4 C py 336 4.850154 13 C py 311 -4.813142 12 O s 119 -4.519225 5 C px Vector 239 Occ=0.000000D+00 E= 1.886250D+00 MO Center= 2.3D-01, 9.4D-01, 2.5D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 4.372322 12 O s 41 3.787282 2 N s 284 -3.323142 11 O s 257 -3.237733 10 N s 91 -3.130839 4 C s 118 2.882491 5 C s 390 -2.593755 16 H s 341 -2.306950 13 C pz 260 -2.082725 10 N pz 307 -2.035658 12 O s Vector 240 Occ=0.000000D+00 E= 1.928033D+00 MO Center= -6.5D-01, -1.8D+00, -5.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -10.286639 3 O s 14 9.461490 1 O s 42 -7.598380 2 N px 43 5.120036 2 N py 284 -3.805685 11 O s 64 3.486331 3 O s 10 -3.329125 1 O s 311 2.949127 12 O s 340 2.911934 13 C py 118 -2.760151 5 C s Vector 241 Occ=0.000000D+00 E= 1.947181D+00 MO Center= 2.6D-03, 4.5D-01, 3.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 13.931382 6 C s 118 -10.656328 5 C s 149 -9.160873 6 C s 95 8.267458 4 C s 91 6.858214 4 C s 334 -6.233276 13 C s 257 5.771777 10 N s 311 -5.764791 12 O s 172 -5.168605 7 C s 68 -4.595676 3 O s Vector 242 Occ=0.000000D+00 E= 1.956259D+00 MO Center= 2.5D-01, 2.1D-01, 3.2D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 20.776401 6 C s 118 -18.601208 5 C s 172 -9.542750 7 C s 311 9.139404 12 O s 334 -8.985448 13 C s 41 7.977527 2 N s 93 7.351964 4 C py 120 -7.371142 5 C py 91 6.948877 4 C s 284 -6.489762 11 O s Vector 243 Occ=0.000000D+00 E= 1.973011D+00 MO Center= -1.5D-01, 1.4D-03, 4.0D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 9.316489 7 C s 226 -9.004224 9 C s 118 6.877352 5 C s 145 -6.372914 6 C s 14 -4.773984 1 O s 93 -4.142016 4 C py 254 3.224347 10 N px 38 -3.119734 2 N px 284 -3.112983 11 O s 253 3.097108 10 N s Vector 244 Occ=0.000000D+00 E= 1.990101D+00 MO Center= 1.7D-01, 1.2D+00, 5.8D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.161370 6 C s 254 -3.368195 10 N px 228 3.296503 9 C py 37 3.154156 2 N s 255 3.162000 10 N py 253 -2.747442 10 N s 311 -2.571148 12 O s 91 -2.370020 4 C s 93 2.246138 4 C py 280 -1.971396 11 O s Vector 245 Occ=0.000000D+00 E= 1.992899D+00 MO Center= 4.3D-01, 4.9D-02, -7.2D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.512825 5 C s 334 -7.591782 13 C s 92 -4.540941 4 C px 226 4.479698 9 C s 93 3.825697 4 C py 336 3.770165 13 C py 145 -3.707249 6 C s 257 -3.489490 10 N s 380 -3.263763 15 H s 149 3.231337 6 C s Vector 246 Occ=0.000000D+00 E= 2.016760D+00 MO Center= -5.8D-01, -9.3D-01, -5.4D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.932561 13 C s 228 4.947344 9 C py 118 -4.356258 5 C s 38 -3.828259 2 N px 229 3.715439 9 C pz 336 2.864894 13 C py 64 -2.652085 3 O s 365 2.621201 14 O s 10 2.558944 1 O s 254 -2.522990 10 N px Vector 247 Occ=0.000000D+00 E= 2.036473D+00 MO Center= 1.0D-02, -1.1D-01, -1.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.117118 13 C s 118 5.627021 5 C s 172 -5.038772 7 C s 227 4.347426 9 C px 91 -4.227846 4 C s 228 3.532951 9 C py 229 3.482232 9 C pz 41 3.293031 2 N s 93 -3.275574 4 C py 14 -2.847553 1 O s Vector 248 Occ=0.000000D+00 E= 2.054471D+00 MO Center= -3.5D-01, 1.4D+00, 4.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 9.809325 7 C s 227 -8.501499 9 C px 37 4.808417 2 N s 256 4.788982 10 N pz 173 -4.216493 7 C px 255 4.169817 10 N py 307 -3.926981 12 O s 93 3.650352 4 C py 92 3.578032 4 C px 253 -3.491729 10 N s Vector 249 Occ=0.000000D+00 E= 2.075029D+00 MO Center= -2.4D-01, -3.1D-02, -4.5D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.810029 6 C s 226 9.093238 9 C s 172 -8.242974 7 C s 174 5.813016 7 C py 228 -5.755138 9 C py 336 -4.879026 13 C py 334 -4.575158 13 C s 91 -4.150885 4 C s 337 -3.293057 13 C pz 229 -2.995020 9 C pz Vector 250 Occ=0.000000D+00 E= 2.095718D+00 MO Center= -4.7D-01, -8.6D-01, -4.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 9.691219 7 C s 336 9.299510 13 C py 92 -8.538256 4 C px 145 -8.187022 6 C s 226 -8.204485 9 C s 93 7.891074 4 C py 118 7.547363 5 C s 38 5.803138 2 N px 174 -5.593538 7 C py 119 -4.546614 5 C px Vector 251 Occ=0.000000D+00 E= 2.121696D+00 MO Center= 4.3D-02, 5.2D-01, 2.9D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.852815 7 C s 226 4.249329 9 C s 336 -4.072887 13 C py 91 -4.051302 4 C s 253 -3.978451 10 N s 145 -3.456410 6 C s 257 2.721640 10 N s 149 -2.568766 6 C s 95 2.192743 4 C s 227 -2.148364 9 C px Vector 252 Occ=0.000000D+00 E= 2.141286D+00 MO Center= 6.0D-02, 3.2D-01, -2.6D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.061745 4 C s 149 -4.859264 6 C s 334 4.766190 13 C s 91 -3.339494 4 C s 37 3.175294 2 N s 118 -3.066711 5 C s 92 2.584009 4 C px 145 2.538282 6 C s 257 -2.446611 10 N s 232 2.137435 9 C py Vector 253 Occ=0.000000D+00 E= 2.157950D+00 MO Center= 5.4D-02, -1.6D-01, 1.2D-03, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 10.347125 7 C s 227 -7.787308 9 C px 37 -7.234687 2 N s 118 5.359440 5 C s 145 -5.221909 6 C s 173 -4.964244 7 C px 226 -4.940282 9 C s 334 -4.061572 13 C s 92 -3.583025 4 C px 39 -3.218744 2 N py Vector 254 Occ=0.000000D+00 E= 2.167856D+00 MO Center= -3.0D-01, 2.3D-01, 1.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 5.979917 10 N s 37 3.090300 2 N s 227 2.675650 9 C px 145 2.634920 6 C s 226 -2.603877 9 C s 172 -2.528647 7 C s 390 2.458440 16 H s 118 -2.251016 5 C s 120 -2.213987 5 C py 199 -2.094236 8 O s Vector 255 Occ=0.000000D+00 E= 2.177658D+00 MO Center= 2.7D-01, 2.5D-01, 9.3D-04, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 6.535070 9 C s 253 -4.247472 10 N s 172 -4.058018 7 C s 334 -3.805334 13 C s 145 3.446319 6 C s 92 -2.991288 4 C px 149 -2.976401 6 C s 173 2.685067 7 C px 336 2.608932 13 C py 95 2.333121 4 C s Vector 256 Occ=0.000000D+00 E= 2.190997D+00 MO Center= 4.1D-01, -4.7D-01, 8.3D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 8.193429 5 C s 92 -7.270056 4 C px 226 -6.791562 9 C s 37 -5.293875 2 N s 253 4.987626 10 N s 145 -4.345057 6 C s 227 4.365194 9 C px 336 3.982788 13 C py 39 -3.920391 2 N py 119 -3.920545 5 C px Vector 257 Occ=0.000000D+00 E= 2.246951D+00 MO Center= -4.3D-01, -6.3D-01, -4.6D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.847818 4 C s 336 5.513718 13 C py 37 -5.067062 2 N s 149 3.457134 6 C s 172 -3.405464 7 C s 380 -3.218314 15 H s 95 -2.970139 4 C s 390 2.615400 16 H s 227 2.458515 9 C px 131 -2.398473 5 C d -2 Vector 258 Occ=0.000000D+00 E= 2.277145D+00 MO Center= -7.6D-01, -1.8D+00, -6.5D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.316191 9 C s 91 -2.809621 4 C s 118 2.414398 5 C s 334 -2.277208 13 C s 253 -2.104253 10 N s 149 1.451393 6 C s 37 1.410862 2 N s 119 -1.385886 5 C px 145 -1.283362 6 C s 95 -1.185782 4 C s Vector 259 Occ=0.000000D+00 E= 2.306770D+00 MO Center= -3.8D-02, 5.6D-01, 8.9D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.417221 7 C s 145 -6.273620 6 C s 334 5.556347 13 C s 228 5.042720 9 C py 149 4.846514 6 C s 91 -4.583327 4 C s 95 -4.137959 4 C s 174 -3.971612 7 C py 253 -3.707718 10 N s 227 -3.360168 9 C px Vector 260 Occ=0.000000D+00 E= 2.336781D+00 MO Center= -3.2D-01, 1.3D+00, 9.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.596537 9 C s 336 -2.113184 13 C py 118 -2.085365 5 C s 173 1.812746 7 C px 91 -1.581601 4 C s 227 1.536572 9 C px 41 1.346555 2 N s 363 1.339839 14 O py 147 -1.253201 6 C py 311 -1.222145 12 O s Vector 261 Occ=0.000000D+00 E= 2.378316D+00 MO Center= -5.3D-01, -6.9D-02, -7.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.089788 7 C s 149 4.929324 6 C s 145 -4.097072 6 C s 95 -3.970404 4 C s 227 -3.222203 9 C px 334 3.167306 13 C s 253 -2.966875 10 N s 228 2.886642 9 C py 226 -2.661558 9 C s 118 2.599843 5 C s Vector 262 Occ=0.000000D+00 E= 2.422679D+00 MO Center= -7.9D-01, -1.4D-01, -3.1D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 5.953306 13 C s 91 -3.796542 4 C s 361 -3.691638 14 O s 118 3.140535 5 C s 226 -2.978867 9 C s 172 2.657426 7 C s 173 -2.520999 7 C px 227 -2.498569 9 C px 199 2.062009 8 O s 253 -1.842265 10 N s Vector 263 Occ=0.000000D+00 E= 2.439958D+00 MO Center= 7.7D-01, 4.7D-01, 2.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 9.438610 13 C s 199 7.976214 8 O s 226 -6.320238 9 C s 400 -6.066670 17 H s 91 -5.067690 4 C s 118 4.595807 5 C s 390 -3.393668 16 H s 228 3.362764 9 C py 227 3.231719 9 C px 380 2.860969 15 H s Vector 264 Occ=0.000000D+00 E= 2.480313D+00 MO Center= -2.7D-01, 6.1D-01, 7.6D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.210387 13 C s 149 2.537538 6 C s 400 -2.409220 17 H s 226 -2.014149 9 C s 95 -1.894634 4 C s 178 1.515639 7 C py 199 1.462902 8 O s 200 1.406544 8 O px 232 -1.396278 9 C py 231 -1.329083 9 C px Vector 265 Occ=0.000000D+00 E= 2.516214D+00 MO Center= -1.5D-02, 3.0D-01, -5.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 361 -6.701393 14 O s 199 -6.282295 8 O s 172 6.170420 7 C s 149 5.031445 6 C s 337 -4.241149 13 C pz 420 3.690281 19 H s 95 -3.657853 4 C s 227 -3.045794 9 C px 174 2.821209 7 C py 201 2.815787 8 O py Vector 266 Occ=0.000000D+00 E= 2.546545D+00 MO Center= 1.4D+00, 1.3D+00, 6.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 6.675059 8 O s 172 -5.319703 7 C s 203 4.780463 8 O s 149 -4.410363 6 C s 95 4.234184 4 C s 361 -3.709516 14 O s 174 -3.434720 7 C py 178 -3.259545 7 C py 173 -3.163523 7 C px 201 -3.110705 8 O py Vector 267 Occ=0.000000D+00 E= 2.564599D+00 MO Center= -5.9D-01, 3.0D-01, -1.1D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.463970 6 C s 95 -7.379375 4 C s 336 6.840166 13 C py 420 -6.305464 19 H s 226 -5.841287 9 C s 92 -4.359100 4 C px 93 3.940529 4 C py 365 -3.795311 14 O s 172 3.547540 7 C s 118 3.487913 5 C s Vector 268 Occ=0.000000D+00 E= 2.595351D+00 MO Center= 6.7D-01, 8.4D-01, 2.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 9.449925 7 C s 91 -7.504999 4 C s 226 -7.392587 9 C s 334 6.541804 13 C s 199 -3.933731 8 O s 400 3.845903 17 H s 390 -3.636333 16 H s 162 3.131435 6 C d 2 118 2.958508 5 C s 145 -2.925802 6 C s Vector 269 Occ=0.000000D+00 E= 2.626894D+00 MO Center= 1.6D+00, 1.1D+00, 6.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.335799 7 C s 149 4.596372 6 C s 95 -4.374282 4 C s 189 3.275273 7 C d 2 390 -3.192153 16 H s 162 2.800777 6 C d 2 361 2.728956 14 O s 380 2.401485 15 H s 420 -2.250285 19 H s 200 -2.062803 8 O px Vector 270 Occ=0.000000D+00 E= 2.693337D+00 MO Center= -7.5D-01, -3.3D-01, -1.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 5.507969 10 N s 334 5.318589 13 C s 37 5.144307 2 N s 91 -4.813472 4 C s 118 4.809114 5 C s 10 -4.435026 1 O s 280 -3.991930 11 O s 226 -3.300692 9 C s 12 -2.540317 1 O py 307 -2.550341 12 O s Vector 271 Occ=0.000000D+00 E= 2.708803D+00 MO Center= -3.2D-01, 2.9D-01, 4.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 6.552201 10 N s 307 -4.864457 12 O s 37 -4.684023 2 N s 10 4.344680 1 O s 91 3.418316 4 C s 257 -2.708317 10 N s 280 -2.520673 11 O s 12 2.486448 1 O py 255 2.308504 10 N py 310 2.313803 12 O pz Vector 272 Occ=0.000000D+00 E= 2.716722D+00 MO Center= -1.2D+00, -1.4D+00, -5.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.643799 2 N s 64 -5.865738 3 O s 149 4.305790 6 C s 336 -4.210072 13 C py 65 -3.819572 3 O px 118 -3.550888 5 C s 95 -3.336827 4 C s 38 -3.127077 2 N px 280 2.812891 11 O s 92 2.782044 4 C px Vector 273 Occ=0.000000D+00 E= 2.742475D+00 MO Center= -9.5D-01, 1.9D+00, 6.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -6.887551 6 C s 95 6.457602 4 C s 280 -6.483606 11 O s 307 6.143215 12 O s 172 -5.956128 7 C s 254 -5.605494 10 N px 227 5.479171 9 C px 256 -5.466322 10 N pz 334 4.253545 13 C s 281 -3.599104 11 O px Vector 274 Occ=0.000000D+00 E= 2.766940D+00 MO Center= -6.1D-01, -1.6D+00, -3.9D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -8.037721 6 C s 95 7.449460 4 C s 38 -6.270460 2 N px 64 -5.774800 3 O s 10 4.915524 1 O s 39 4.451744 2 N py 92 3.957280 4 C px 14 3.547968 1 O s 65 -3.473587 3 O px 334 3.162800 13 C s Vector 275 Occ=0.000000D+00 E= 2.814634D+00 MO Center= 2.2D-01, 4.6D-01, 2.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -9.660329 6 C s 95 9.043900 4 C s 226 3.439333 9 C s 92 -3.343993 4 C px 177 3.211795 7 C px 334 -3.159688 13 C s 178 -2.968269 7 C py 38 2.601331 2 N px 39 -2.598173 2 N py 230 2.188656 9 C s Vector 276 Occ=0.000000D+00 E= 2.840072D+00 MO Center= -3.0D-01, -1.2D+00, -1.6D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 6.835542 2 N s 334 5.689548 13 C s 257 4.446637 10 N s 226 -4.115967 9 C s 91 -3.693258 4 C s 149 -2.864006 6 C s 68 -2.365814 3 O s 284 -2.136650 11 O s 10 1.789655 1 O s 97 1.794209 4 C py Vector 277 Occ=0.000000D+00 E= 2.864950D+00 MO Center= -5.8D-01, 8.1D-01, 3.3D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.630806 10 N s 95 -5.359243 4 C s 41 -5.136694 2 N s 149 4.836363 6 C s 284 -4.127535 11 O s 226 -3.614958 9 C s 336 3.401143 13 C py 68 2.817555 3 O s 91 2.523017 4 C s 340 -2.510113 13 C py Vector 278 Occ=0.000000D+00 E= 2.920596D+00 MO Center= 9.1D-01, -5.9D-01, 5.7D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.983879 2 N s 334 -3.815792 13 C s 68 -2.173652 3 O s 257 2.040858 10 N s 93 1.948246 4 C py 361 1.817266 14 O s 335 -1.706280 13 C px 37 1.207759 2 N s 364 1.183253 14 O pz 118 -1.154244 5 C s Vector 279 Occ=0.000000D+00 E= 2.925474D+00 MO Center= 1.7D+00, -2.8D-01, 4.3D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.211073 1 O s 41 -3.181121 2 N s 380 -3.162018 15 H s 172 -2.480144 7 C s 334 -2.245839 13 C s 149 -2.199205 6 C s 390 -2.128090 16 H s 145 2.019149 6 C s 257 -1.993742 10 N s 91 1.916831 4 C s Vector 280 Occ=0.000000D+00 E= 2.997371D+00 MO Center= 1.2D+00, 3.6D-01, 3.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.991226 6 C s 95 -7.120795 4 C s 226 5.292481 9 C s 172 -4.793013 7 C s 173 3.353510 7 C px 118 -2.729069 5 C s 231 -2.695586 9 C px 150 -2.591761 6 C px 146 -2.337347 6 C px 257 -2.298602 10 N s Vector 281 Occ=0.000000D+00 E= 3.010088D+00 MO Center= 1.4D+00, -2.4D-02, 3.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.693423 9 C s 173 2.398360 7 C px 41 2.078486 2 N s 119 -1.684228 5 C px 257 -1.659458 10 N s 232 1.612948 9 C py 147 -1.592424 6 C py 145 -1.395613 6 C s 14 -1.383604 1 O s 91 -1.365086 4 C s Vector 282 Occ=0.000000D+00 E= 3.032201D+00 MO Center= -4.1D-01, 3.7D-01, -7.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.790011 13 C s 172 -4.990926 7 C s 93 -3.954681 4 C py 340 3.417706 13 C py 92 3.238694 4 C px 336 -3.058200 13 C py 227 2.622687 9 C px 95 2.439537 4 C s 410 -2.350694 18 H s 38 -2.209854 2 N px Vector 283 Occ=0.000000D+00 E= 3.052912D+00 MO Center= 1.0D+00, -4.9D-01, 8.6D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.081732 6 C s 334 -5.068576 13 C s 91 4.878063 4 C s 149 -3.724119 6 C s 118 -3.329878 5 C s 120 -3.234724 5 C py 95 3.026862 4 C s 93 2.923884 4 C py 174 2.022490 7 C py 41 -1.973754 2 N s Vector 284 Occ=0.000000D+00 E= 3.137993D+00 MO Center= 2.9D-01, -5.4D-02, 5.0D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.828753 6 C s 95 3.640474 4 C s 334 -1.885177 13 C s 118 1.727139 5 C s 145 -1.577180 6 C s 232 1.234561 9 C py 361 1.229710 14 O s 178 -1.187198 7 C py 120 1.096462 5 C py 146 1.045666 6 C px Vector 285 Occ=0.000000D+00 E= 3.194969D+00 MO Center= 8.0D-01, -1.1D-01, 1.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.572435 13 C s 340 -2.931734 13 C py 95 -2.442832 4 C s 172 -2.416001 7 C s 149 2.263085 6 C s 42 1.946569 2 N px 199 1.921596 8 O s 232 1.743227 9 C py 145 -1.595747 6 C s 177 -1.590295 7 C px Vector 286 Occ=0.000000D+00 E= 3.220583D+00 MO Center= 1.5D+00, -7.2D-01, 1.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.744758 4 C s 146 -4.540181 6 C px 120 -4.461278 5 C py 145 4.446110 6 C s 118 -3.996723 5 C s 172 -3.570786 7 C s 257 2.443363 10 N s 336 2.284825 13 C py 93 2.267810 4 C py 162 2.172600 6 C d 2 Vector 287 Occ=0.000000D+00 E= 3.250381D+00 MO Center= 1.0D+00, -2.3D-01, 2.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.030206 4 C s 334 -1.611948 13 C s 337 1.348961 13 C pz 361 1.316696 14 O s 257 1.091037 10 N s 336 0.996404 13 C py 171 -0.898691 7 C pz 335 -0.839521 13 C px 117 -0.805012 5 C pz 232 -0.786263 9 C py Vector 288 Occ=0.000000D+00 E= 3.281972D+00 MO Center= 3.1D-01, 1.3D-01, 1.2D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 5.888483 9 C s 334 -5.775449 13 C s 172 -4.120377 7 C s 336 -3.118493 13 C py 149 -2.903242 6 C s 410 2.890829 18 H s 95 2.632763 4 C s 228 -2.238646 9 C py 174 1.779740 7 C py 146 -1.607009 6 C px Vector 289 Occ=0.000000D+00 E= 3.354831D+00 MO Center= 5.7D-01, -3.1D-01, 1.1D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.279786 13 C s 410 -2.666409 18 H s 145 -2.589408 6 C s 335 -1.975566 13 C px 226 -1.940625 9 C s 172 1.903225 7 C s 118 1.347797 5 C s 37 -1.254125 2 N s 380 1.182970 15 H s 123 0.875755 5 C px Vector 290 Occ=0.000000D+00 E= 3.380516D+00 MO Center= 1.1D+00, -4.4D-01, 1.7D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.862708 5 C s 91 -1.965372 4 C s 410 -1.913103 18 H s 253 1.754775 10 N s 335 -1.506039 13 C px 226 -1.491504 9 C s 146 1.412368 6 C px 145 -1.301089 6 C s 173 -1.236805 7 C px 172 1.147679 7 C s Vector 291 Occ=0.000000D+00 E= 3.393248D+00 MO Center= 4.2D-01, -3.9D-01, 4.0D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.374645 13 C s 336 4.922872 13 C py 145 -4.419129 6 C s 410 -3.784282 18 H s 226 -3.570794 9 C s 174 -3.469430 7 C py 118 3.272783 5 C s 228 2.928464 9 C py 146 2.756948 6 C px 227 2.757736 9 C px Vector 292 Occ=0.000000D+00 E= 3.436495D+00 MO Center= 7.4D-01, -4.2D-01, 8.6D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -3.842002 13 C s 91 3.713910 4 C s 37 -2.324863 2 N s 253 2.211567 10 N s 228 -2.025359 9 C py 145 1.912085 6 C s 174 1.361441 7 C py 104 -1.122979 4 C d -2 232 -1.024310 9 C py 149 0.980544 6 C s Vector 293 Occ=0.000000D+00 E= 3.437870D+00 MO Center= 7.1D-01, -5.6D-02, 1.8D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -4.552603 13 C s 226 4.301511 9 C s 145 3.309604 6 C s 149 3.101359 6 C s 95 -2.685898 4 C s 93 2.135349 4 C py 178 1.437209 7 C py 185 1.423052 7 C d -2 172 -1.387010 7 C s 257 1.306135 10 N s Vector 294 Occ=0.000000D+00 E= 3.469477D+00 MO Center= 6.3D-01, -2.3D-01, 7.6D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.484703 4 C s 118 -3.981330 5 C s 145 2.828804 6 C s 172 -2.720438 7 C s 119 2.139786 5 C px 92 1.987252 4 C px 146 -1.754224 6 C px 174 1.597011 7 C py 120 -1.578625 5 C py 390 1.373352 16 H s Vector 295 Occ=0.000000D+00 E= 3.483963D+00 MO Center= 1.2D+00, -7.9D-01, 1.4D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.905022 5 C s 226 -3.949103 9 C s 173 -2.954681 7 C px 145 2.824530 6 C s 93 2.799102 4 C py 334 -2.340797 13 C s 336 2.244315 13 C py 92 -2.151589 4 C px 380 -1.881297 15 H s 390 -1.686639 16 H s Vector 296 Occ=0.000000D+00 E= 3.504354D+00 MO Center= 8.3D-01, -2.4D-01, 1.7D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.050470 5 C s 92 -3.155381 4 C px 336 2.543672 13 C py 93 2.497800 4 C py 119 -1.820773 5 C px 41 1.697314 2 N s 253 -1.698553 10 N s 410 -1.627835 18 H s 37 -1.574560 2 N s 39 -1.529986 2 N py Vector 297 Occ=0.000000D+00 E= 3.515256D+00 MO Center= 6.6D-01, -2.2D-01, 1.3D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.667612 4 C s 149 3.413401 6 C s 95 -3.341357 4 C s 227 -2.553740 9 C px 118 -2.118165 5 C s 173 -2.065873 7 C px 150 -1.969149 6 C px 119 1.875192 5 C px 92 1.827056 4 C px 231 -1.657834 9 C px Vector 298 Occ=0.000000D+00 E= 3.534819D+00 MO Center= 6.0D-01, -2.8D-01, 4.6D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 337 2.663930 13 C pz 334 2.127915 13 C s 91 -2.089023 4 C s 145 -1.991427 6 C s 162 1.839613 6 C d 2 131 1.620054 5 C d -2 311 -1.616245 12 O s 361 1.601271 14 O s 199 1.578992 8 O s 284 1.581941 11 O s Vector 299 Occ=0.000000D+00 E= 3.563403D+00 MO Center= 4.9D-01, -1.9D-01, 8.2D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.060109 4 C s 95 -3.443042 4 C s 334 3.405801 13 C s 149 3.386998 6 C s 172 -3.285818 7 C s 118 -3.197777 5 C s 336 2.377930 13 C py 410 -2.251331 18 H s 229 2.138239 9 C pz 146 -2.061334 6 C px Vector 300 Occ=0.000000D+00 E= 3.595118D+00 MO Center= 1.0D+00, -7.1D-04, 2.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.681225 6 C s 172 -4.601319 7 C s 199 3.371598 8 O s 226 -2.379572 9 C s 173 -2.366698 7 C px 91 2.266740 4 C s 124 -1.907816 5 C py 253 1.890914 10 N s 120 -1.808655 5 C py 41 1.745450 2 N s Vector 301 Occ=0.000000D+00 E= 3.616913D+00 MO Center= 1.0D+00, -2.7D-02, 2.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.025582 6 C s 95 -4.480654 4 C s 228 3.644723 9 C py 174 -3.001556 7 C py 257 -3.016466 10 N s 172 2.845728 7 C s 334 2.556669 13 C s 41 2.414240 2 N s 226 -2.224971 9 C s 203 1.861600 8 O s Vector 302 Occ=0.000000D+00 E= 3.646948D+00 MO Center= 8.8D-01, -5.9D-02, 2.1D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.190628 6 C s 149 -3.326624 6 C s 95 2.912164 4 C s 146 -2.815433 6 C px 172 -2.490721 7 C s 174 1.658482 7 C py 227 -1.559512 9 C px 361 -1.547047 14 O s 118 -1.418020 5 C s 391 1.420220 16 H s Vector 303 Occ=0.000000D+00 E= 3.675978D+00 MO Center= 6.7D-01, -3.7D-01, 3.8D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 2.969751 9 C px 118 -2.296694 5 C s 226 -2.159947 9 C s 337 1.945200 13 C pz 172 -1.806929 7 C s 253 1.568083 10 N s 361 1.522769 14 O s 149 -1.406074 6 C s 336 1.399590 13 C py 365 1.401873 14 O s Vector 304 Occ=0.000000D+00 E= 3.691191D+00 MO Center= 1.1D+00, -8.3D-02, 2.6D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 2.789224 4 C px 336 -2.798259 13 C py 91 -2.136192 4 C s 145 -1.962991 6 C s 226 1.646239 9 C s 95 1.541227 4 C s 120 1.485886 5 C py 37 1.398168 2 N s 149 -1.369497 6 C s 93 -1.348887 4 C py Vector 305 Occ=0.000000D+00 E= 3.699385D+00 MO Center= 6.6D-01, -2.0D-01, 6.0D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.474315 4 C s 149 4.709680 6 C s 95 -4.137017 4 C s 334 -2.445893 13 C s 335 -2.281502 13 C px 118 -1.862109 5 C s 227 -1.845673 9 C px 229 -1.776619 9 C pz 119 1.747398 5 C px 410 -1.692409 18 H s Vector 306 Occ=0.000000D+00 E= 3.726882D+00 MO Center= 9.3D-01, -3.6D-01, 1.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.624821 6 C s 118 -7.274944 5 C s 226 -3.979928 9 C s 149 -3.401668 6 C s 120 -3.328862 5 C py 146 -2.792252 6 C px 95 2.475988 4 C s 174 1.901214 7 C py 257 1.847491 10 N s 177 1.772552 7 C px Vector 307 Occ=0.000000D+00 E= 3.755078D+00 MO Center= 3.7D-01, -2.4D-01, -1.7D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.197316 2 N s 118 -3.099603 5 C s 91 3.018316 4 C s 93 3.031091 4 C py 95 -2.668983 4 C s 120 -2.367642 5 C py 149 2.125228 6 C s 334 -1.717675 13 C s 174 -1.621739 7 C py 336 1.456199 13 C py Vector 308 Occ=0.000000D+00 E= 3.759567D+00 MO Center= 5.6D-01, -2.8D-01, 4.9D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.599665 4 C s 149 3.357491 6 C s 172 3.367246 7 C s 145 -3.218570 6 C s 95 -3.194670 4 C s 334 -3.038614 13 C s 118 -3.011254 5 C s 226 1.670828 9 C s 92 1.622377 4 C px 337 -1.541967 13 C pz Vector 309 Occ=0.000000D+00 E= 3.772399D+00 MO Center= 2.8D-01, 9.9D-02, -4.6D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.561270 5 C s 336 4.085014 13 C py 92 -3.488045 4 C px 172 -3.444662 7 C s 227 3.383637 9 C px 93 2.481278 4 C py 229 2.297595 9 C pz 145 -1.828938 6 C s 253 1.707411 10 N s 226 -1.498955 9 C s Vector 310 Occ=0.000000D+00 E= 3.789309D+00 MO Center= 3.3D-01, -2.2D-01, -1.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.528945 13 C s 226 -5.734157 9 C s 337 4.367716 13 C pz 410 -3.516992 18 H s 149 -3.016183 6 C s 361 2.783585 14 O s 95 2.574632 4 C s 333 2.026473 13 C pz 91 -1.766035 4 C s 227 1.731039 9 C px Vector 311 Occ=0.000000D+00 E= 3.810966D+00 MO Center= 6.8D-01, -3.9D-01, 1.0D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.297892 5 C s 172 -6.223731 7 C s 92 -4.506234 4 C px 336 3.040526 13 C py 119 -2.905364 5 C px 227 2.869062 9 C px 145 2.314822 6 C s 91 -1.786946 4 C s 232 -1.750094 9 C py 334 -1.697753 13 C s Vector 312 Occ=0.000000D+00 E= 3.832053D+00 MO Center= 3.7D-01, -6.6D-01, -1.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.353322 4 C s 334 -3.268619 13 C s 336 2.330456 13 C py 410 2.011527 18 H s 227 1.990566 9 C px 93 1.792956 4 C py 120 -1.800240 5 C py 173 1.571305 7 C px 92 -1.532041 4 C px 118 -1.514639 5 C s Vector 313 Occ=0.000000D+00 E= 3.835845D+00 MO Center= 5.2D-01, -4.3D-02, 1.4D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.584706 4 C s 118 -2.078251 5 C s 92 2.064610 4 C px 334 -1.769027 13 C s 119 1.618916 5 C px 93 1.399192 4 C py 172 -1.404435 7 C s 257 1.406036 10 N s 175 1.221144 7 C pz 336 1.224025 13 C py Vector 314 Occ=0.000000D+00 E= 3.852598D+00 MO Center= 6.0D-01, -4.3D-01, -5.0D-03, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 7.108334 4 C s 226 -6.091162 9 C s 336 2.634521 13 C py 119 2.549501 5 C px 41 -2.335789 2 N s 172 2.111304 7 C s 147 1.914028 6 C py 257 1.740050 10 N s 173 -1.708161 7 C px 118 -1.667475 5 C s Vector 315 Occ=0.000000D+00 E= 3.871174D+00 MO Center= 6.3D-01, 5.8D-01, 3.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 7.936109 9 C s 172 -7.139852 7 C s 145 5.120612 6 C s 118 -4.474035 5 C s 334 -4.331211 13 C s 174 2.845247 7 C py 92 2.545331 4 C px 410 2.359058 18 H s 228 -2.321320 9 C py 146 -2.192855 6 C px Vector 316 Occ=0.000000D+00 E= 3.931606D+00 MO Center= 1.1D+00, -5.2D-02, 2.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.776715 13 C s 118 3.526430 5 C s 91 -3.122569 4 C s 145 -3.054147 6 C s 390 -2.225628 16 H s 120 1.870673 5 C py 142 1.780270 6 C px 162 1.615077 6 C d 2 146 1.582711 6 C px 380 1.564188 15 H s Vector 317 Occ=0.000000D+00 E= 3.935132D+00 MO Center= 8.1D-01, 2.9D-01, 2.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.450053 7 C s 226 -7.035066 9 C s 145 -6.412105 6 C s 118 4.154056 5 C s 334 3.852423 13 C s 174 -3.698249 7 C py 228 3.035610 9 C py 199 2.679397 8 O s 146 2.523164 6 C px 149 2.454899 6 C s Vector 318 Occ=0.000000D+00 E= 3.963247D+00 MO Center= 6.6D-01, 5.4D-01, 3.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 5.370873 13 C s 149 -4.259233 6 C s 95 4.171489 4 C s 118 3.126433 5 C s 91 -2.534035 4 C s 231 1.792468 9 C px 150 1.620498 6 C px 335 1.467329 13 C px 145 -1.380695 6 C s 173 1.385179 7 C px Vector 319 Occ=0.000000D+00 E= 3.984951D+00 MO Center= 7.1D-01, 1.2D-03, 2.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.455868 6 C s 95 -3.969664 4 C s 91 2.773841 4 C s 334 -2.538434 13 C s 118 -2.420820 5 C s 335 -1.842552 13 C px 145 1.611931 6 C s 226 1.576395 9 C s 233 -1.372906 9 C pz 92 1.329656 4 C px Vector 320 Occ=0.000000D+00 E= 4.009054D+00 MO Center= 9.8D-02, -6.6D-01, -1.4D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 -3.146056 7 C s 91 2.881367 4 C s 226 2.567186 9 C s 173 2.228336 7 C px 227 2.230578 9 C px 118 -2.025846 5 C s 145 1.923822 6 C s 232 -1.554518 9 C py 257 1.304094 10 N s 149 1.290403 6 C s Vector 321 Occ=0.000000D+00 E= 4.025113D+00 MO Center= -1.8D-01, 4.1D-01, 1.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.320310 6 C s 95 -5.427783 4 C s 92 2.251120 4 C px 178 2.038176 7 C py 232 -1.983116 9 C py 231 -1.958846 9 C px 334 1.763125 13 C s 108 1.677776 4 C d 2 177 -1.619867 7 C px 37 1.563987 2 N s Vector 322 Occ=0.000000D+00 E= 4.035750D+00 MO Center= 1.5D-01, -5.0D-01, -3.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 4.580379 9 C s 334 -3.338442 13 C s 162 2.763531 6 C d 2 145 2.472884 6 C s 149 -2.290075 6 C s 380 2.155711 15 H s 95 2.120213 4 C s 135 2.118572 5 C d 2 146 -2.115494 6 C px 131 2.087569 5 C d -2 Vector 323 Occ=0.000000D+00 E= 4.084746D+00 MO Center= -3.9D-01, 3.9D-01, -9.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.274109 4 C s 227 1.900648 9 C px 334 1.809771 13 C s 226 -1.639275 9 C s 119 1.517430 5 C px 145 -1.490628 6 C s 336 1.407729 13 C py 253 1.396639 10 N s 41 -1.267337 2 N s 229 1.246019 9 C pz Vector 324 Occ=0.000000D+00 E= 4.086714D+00 MO Center= 5.1D-01, 3.3D-01, 7.5D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 5.069445 13 C s 227 3.827784 9 C px 118 -3.128082 5 C s 173 3.133780 7 C px 147 -2.409384 6 C py 149 -2.286761 6 C s 95 2.235502 4 C s 336 2.082335 13 C py 203 -1.817471 8 O s 340 1.671713 13 C py Vector 325 Occ=0.000000D+00 E= 4.105530D+00 MO Center= 1.6D+00, -5.6D-01, 2.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 2.140273 6 C s 226 1.821013 9 C s 172 -1.794141 7 C s 118 -1.694018 5 C s 173 1.547255 7 C px 147 -1.331618 6 C py 380 -1.011590 15 H s 390 -1.008551 16 H s 203 -0.939069 8 O s 116 -0.933595 5 C py Vector 326 Occ=0.000000D+00 E= 4.115824D+00 MO Center= 1.6D+00, -2.8D-01, 3.3D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.425307 7 C s 145 -2.937305 6 C s 149 2.709869 6 C s 95 -2.503804 4 C s 91 -2.175630 4 C s 41 1.895590 2 N s 231 -1.869063 9 C px 118 1.726807 5 C s 92 -1.424613 4 C px 226 -1.410312 9 C s Vector 327 Occ=0.000000D+00 E= 4.129500D+00 MO Center= 1.1D-01, 1.6D-01, -1.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.093027 6 C s 95 -5.051223 4 C s 334 3.711607 13 C s 227 2.456454 9 C px 93 -1.796174 4 C py 390 1.723032 16 H s 177 -1.678346 7 C px 92 1.595105 4 C px 340 -1.563243 13 C py 178 1.508701 7 C py Vector 328 Occ=0.000000D+00 E= 4.154485D+00 MO Center= 1.2D+00, -1.1D+00, 5.7D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.365415 6 C s 95 -1.763925 4 C s 253 -1.736242 10 N s 227 -1.584042 9 C px 173 -1.557067 7 C px 334 1.433280 13 C s 228 1.180891 9 C py 177 -1.160774 7 C px 199 1.144025 8 O s 41 -1.056393 2 N s Vector 329 Occ=0.000000D+00 E= 4.167451D+00 MO Center= 1.3D+00, -5.7D-01, 2.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.191476 6 C s 173 -1.745164 7 C px 119 -1.663625 5 C px 257 -1.642368 10 N s 253 -1.622081 10 N s 239 -1.563549 9 C d -2 227 -1.531788 9 C px 172 1.451269 7 C s 95 -1.295265 4 C s 228 1.091781 9 C py Vector 330 Occ=0.000000D+00 E= 4.198434D+00 MO Center= 8.7D-01, 3.5D-02, 2.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.521005 4 C s 149 4.260144 6 C s 95 -3.769497 4 C s 226 2.930817 9 C s 118 -2.865601 5 C s 37 -2.751486 2 N s 172 -2.630016 7 C s 334 -2.466699 13 C s 336 -1.898277 13 C py 228 -1.768812 9 C py Vector 331 Occ=0.000000D+00 E= 4.233732D+00 MO Center= 1.7D-01, 4.6D-01, -2.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.927468 4 C s 172 2.724111 7 C s 226 -2.696993 9 C s 149 2.508419 6 C s 118 -2.388627 5 C s 95 -1.951598 4 C s 334 -1.737947 13 C s 253 1.472709 10 N s 335 -1.418564 13 C px 93 1.392257 4 C py Vector 332 Occ=0.000000D+00 E= 4.279182D+00 MO Center= 6.4D-01, -1.3D-01, 1.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 2.242259 6 C s 41 -1.406253 2 N s 335 -1.366092 13 C px 257 1.327959 10 N s 91 1.279883 4 C s 334 -1.269809 13 C s 147 1.237315 6 C py 337 -1.219786 13 C pz 340 -1.173238 13 C py 37 1.140928 2 N s Vector 333 Occ=0.000000D+00 E= 4.300591D+00 MO Center= 2.0D-01, 4.0D-01, -2.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.782573 7 C s 226 -6.137809 9 C s 91 -3.828227 4 C s 334 3.501505 13 C s 145 -2.724402 6 C s 335 2.700866 13 C px 41 2.444783 2 N s 380 2.306626 15 H s 199 -2.000132 8 O s 93 -1.974116 4 C py Vector 334 Occ=0.000000D+00 E= 4.350837D+00 MO Center= 1.4D+00, 8.6D-01, 6.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.506091 6 C s 95 -3.919512 4 C s 145 3.407569 6 C s 150 -2.020053 6 C px 401 1.936444 17 H s 118 -1.909388 5 C s 178 1.868365 7 C py 203 -1.848874 8 O s 336 -1.702978 13 C py 174 1.585826 7 C py Vector 335 Occ=0.000000D+00 E= 4.365694D+00 MO Center= 1.3D-01, -6.4D-01, -2.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.752631 6 C s 172 -6.240322 7 C s 118 -5.926865 5 C s 334 -5.442546 13 C s 226 5.337526 9 C s 91 4.442522 4 C s 174 2.703396 7 C py 146 -2.471082 6 C px 228 -2.353058 9 C py 120 -2.268337 5 C py Vector 336 Occ=0.000000D+00 E= 4.388366D+00 MO Center= 4.5D-01, 2.8D-01, 1.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 6.161788 6 C s 118 -4.489190 5 C s 149 -3.135996 6 C s 390 -3.147227 16 H s 95 3.103675 4 C s 162 2.931479 6 C d 2 91 2.704391 4 C s 172 -2.346455 7 C s 120 -2.325709 5 C py 185 -2.193946 7 C d -2 Vector 337 Occ=0.000000D+00 E= 4.417760D+00 MO Center= -9.5D-01, 6.6D-01, -1.2D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.462206 6 C s 226 -3.918657 9 C s 95 -3.799379 4 C s 118 3.765690 5 C s 91 -3.028390 4 C s 334 2.829188 13 C s 421 2.133031 19 H s 173 -1.931150 7 C px 172 1.785759 7 C s 177 -1.616648 7 C px Vector 338 Occ=0.000000D+00 E= 4.434500D+00 MO Center= 1.0D+00, -9.3D-01, -2.7D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.901437 7 C s 118 5.205883 5 C s 119 -4.308459 5 C px 91 -4.050431 4 C s 145 -3.963234 6 C s 92 -3.643906 4 C px 147 -3.540542 6 C py 95 -2.465973 4 C s 149 2.437763 6 C s 336 2.086523 13 C py Vector 339 Occ=0.000000D+00 E= 4.453733D+00 MO Center= 6.5D-01, 7.5D-02, -9.5D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -5.720324 9 C s 91 5.690692 4 C s 173 -5.431147 7 C px 147 4.232665 6 C py 227 -3.368353 9 C px 119 2.914471 5 C px 174 2.711471 7 C py 149 2.334617 6 C s 145 2.240624 6 C s 336 2.184826 13 C py Vector 340 Occ=0.000000D+00 E= 4.498524D+00 MO Center= -6.7D-01, -4.3D-02, 7.2D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 7.609492 13 C py 91 6.429590 4 C s 93 5.045807 4 C py 227 4.304201 9 C px 95 -4.268728 4 C s 149 4.011684 6 C s 335 -3.282925 13 C px 120 -2.735703 5 C py 172 -2.663513 7 C s 173 2.535892 7 C px Vector 341 Occ=0.000000D+00 E= 4.540145D+00 MO Center= 1.1D+00, 1.4D-01, 3.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.827572 5 C s 145 -5.867074 6 C s 226 -4.527647 9 C s 172 4.431470 7 C s 173 -4.289220 7 C px 147 3.935998 6 C py 227 -3.547398 9 C px 120 2.971017 5 C py 119 2.522421 5 C px 334 2.455182 13 C s Vector 342 Occ=0.000000D+00 E= 4.625808D+00 MO Center= -6.3D-02, 2.5D-02, 1.9D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 173 -3.058608 7 C px 92 3.030565 4 C px 336 -3.007924 13 C py 227 -2.689150 9 C px 119 2.465786 5 C px 93 -1.987492 4 C py 177 -1.935825 7 C px 147 1.878729 6 C py 258 -1.768761 10 N px 311 1.721459 12 O s Vector 343 Occ=0.000000D+00 E= 4.651270D+00 MO Center= -2.7D-01, -2.8D-01, 6.0D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.836291 6 C s 334 -3.662799 13 C s 95 3.561399 4 C s 145 2.686444 6 C s 119 -2.371804 5 C px 14 2.169995 1 O s 227 -2.141396 9 C px 42 -2.020826 2 N px 172 1.933483 7 C s 68 -1.866923 3 O s Vector 344 Occ=0.000000D+00 E= 4.701685D+00 MO Center= -9.9D-03, -2.7D-01, 2.1D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.111770 6 C s 149 -2.915528 6 C s 95 2.614096 4 C s 336 2.160069 13 C py 390 -2.041035 16 H s 231 1.813562 9 C px 227 1.533852 9 C px 42 -1.460562 2 N px 14 1.452213 1 O s 93 1.447062 4 C py Vector 345 Occ=0.000000D+00 E= 4.765735D+00 MO Center= 7.1D-01, -8.7D-01, -1.4D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.701424 5 C s 149 -4.939851 6 C s 95 4.540775 4 C s 91 -4.238386 4 C s 145 -4.047748 6 C s 380 -3.695769 15 H s 131 -2.403556 5 C d -2 174 -2.143137 7 C py 135 -1.918834 5 C d 2 178 -1.895951 7 C py Vector 346 Occ=0.000000D+00 E= 4.891828D+00 MO Center= -2.6D-01, 1.3D+00, 5.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 6.598948 9 C s 253 -4.407669 10 N s 172 -1.727563 7 C s 145 -1.657556 6 C s 334 -1.626416 13 C s 255 1.426913 10 N py 224 1.418399 9 C py 150 -1.388740 6 C px 390 1.263384 16 H s 257 -1.202343 10 N s Vector 347 Occ=0.000000D+00 E= 4.902969D+00 MO Center= 6.5D-02, -1.5D+00, -3.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.241379 4 C s 149 4.018874 6 C s 95 -3.876961 4 C s 37 -3.800638 2 N s 334 -2.424142 13 C s 145 -2.235594 6 C s 150 -2.154626 6 C px 231 -1.849630 9 C px 390 1.796009 16 H s 226 1.667973 9 C s Vector 348 Occ=0.000000D+00 E= 5.037474D+00 MO Center= -5.7D-01, -8.3D-01, -2.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 1.563210 4 C s 37 -1.275594 2 N s 95 1.067755 4 C s 253 -0.783407 10 N s 149 -0.770884 6 C s 48 0.730391 2 N d 1 53 -0.700874 2 N d 1 227 -0.671295 9 C px 93 -0.503974 4 C py 105 0.462500 4 C d -1 Vector 349 Occ=0.000000D+00 E= 5.046346D+00 MO Center= -1.8D-01, -3.1D-01, 6.2D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 4.031066 9 C s 334 -3.150313 13 C s 145 2.936437 6 C s 149 2.357051 6 C s 253 -1.644222 10 N s 95 -1.600784 4 C s 337 -1.392640 13 C pz 120 -1.382995 5 C py 118 -1.358582 5 C s 91 1.267006 4 C s Vector 350 Occ=0.000000D+00 E= 5.055091D+00 MO Center= 3.0D-01, -6.8D-02, 2.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.443216 6 C s 172 -2.796506 7 C s 334 -1.983826 13 C s 174 1.603045 7 C py 226 1.608649 9 C s 91 1.582647 4 C s 257 1.465337 10 N s 228 -1.295623 9 C py 150 1.242328 6 C px 124 -1.123196 5 C py Vector 351 Occ=0.000000D+00 E= 5.073140D+00 MO Center= -5.9D-01, -1.7D+00, -4.5D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.258605 6 C s 118 0.904138 5 C s 410 -0.898252 18 H s 92 -0.876693 4 C px 46 -0.834836 2 N d -1 51 0.773810 2 N d -1 411 -0.761943 18 H s 95 -0.694474 4 C s 226 0.671494 9 C s 338 0.637308 13 C s Vector 352 Occ=0.000000D+00 E= 5.084040D+00 MO Center= -5.2D-01, 1.5D+00, 5.5D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.410749 13 C s 91 -2.015991 4 C s 149 -1.990307 6 C s 95 1.945860 4 C s 226 1.864329 9 C s 145 -1.648615 6 C s 172 -1.496894 7 C s 257 -1.406196 10 N s 227 1.337910 9 C px 228 1.325051 9 C py Vector 353 Occ=0.000000D+00 E= 5.180298D+00 MO Center= 8.7D-01, 1.7D+00, 9.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.384405 6 C s 95 3.353979 4 C s 227 -1.198914 9 C px 179 -1.069126 7 C pz 177 1.028171 7 C px 198 1.005364 8 O pz 311 -1.008042 12 O s 340 1.002541 13 C py 178 -0.969193 7 C py 173 -0.859936 7 C px Vector 354 Occ=0.000000D+00 E= 5.207260D+00 MO Center= 5.8D-01, -1.4D+00, -1.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.526583 5 C s 226 -1.680921 9 C s 124 -1.550270 5 C py 14 1.538015 1 O s 145 -1.376116 6 C s 334 -1.379112 13 C s 336 1.231057 13 C py 95 -1.210005 4 C s 68 -1.176307 3 O s 173 -1.081382 7 C px Vector 355 Occ=0.000000D+00 E= 5.220939D+00 MO Center= -2.6D-01, -4.6D-01, 2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.704298 6 C s 95 3.422241 4 C s 334 -1.157869 13 C s 231 1.097912 9 C px 178 -1.002506 7 C py 233 0.997845 9 C pz 9 0.977753 1 O pz 230 0.889018 9 C s 5 -0.794544 1 O pz 145 0.743266 6 C s Vector 356 Occ=0.000000D+00 E= 5.227877D+00 MO Center= -2.1D-01, -8.0D-01, 1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 1.284747 12 O s 232 1.252209 9 C py 259 -1.159922 10 N py 341 -1.122442 13 C pz 257 -1.063333 10 N s 149 -1.055503 6 C s 9 -1.001721 1 O pz 233 0.968548 9 C pz 95 0.886243 4 C s 5 0.820762 1 O pz Vector 357 Occ=0.000000D+00 E= 5.232116D+00 MO Center= 1.3D-01, 4.0D-01, 2.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.269557 9 C s 149 1.891887 6 C s 336 -1.880521 13 C py 95 -1.844463 4 C s 92 1.541520 4 C px 91 -1.518634 4 C s 253 -1.344316 10 N s 143 1.253615 6 C py 37 1.226942 2 N s 332 -1.228767 13 C py Vector 358 Occ=0.000000D+00 E= 5.242501D+00 MO Center= -1.4D+00, -2.0D+00, -6.8D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 1.465304 9 C s 336 -1.424874 13 C py 149 1.359132 6 C s 95 -1.308599 4 C s 63 -1.167733 3 O pz 91 -1.124875 4 C s 68 -1.047377 3 O s 59 0.944034 3 O pz 42 -0.924288 2 N px 98 -0.872529 4 C pz Vector 359 Occ=0.000000D+00 E= 5.252736D+00 MO Center= -1.3D+00, -2.3D-02, -2.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.428833 6 C s 95 -3.935373 4 C s 68 -1.818723 3 O s 178 1.456472 7 C py 41 1.440489 2 N s 177 -1.442627 7 C px 118 1.278560 5 C s 42 -1.195068 2 N px 123 -1.138069 5 C px 91 -1.114150 4 C s Vector 360 Occ=0.000000D+00 E= 5.258550D+00 MO Center= -2.1D-01, 1.6D+00, 7.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 2.800108 12 O s 284 -1.889442 11 O s 260 -1.649555 10 N pz 253 1.500727 10 N s 68 -1.334170 3 O s 258 -1.316250 10 N px 42 -1.253268 2 N px 259 -1.229158 10 N py 96 1.158338 4 C px 228 -1.064181 9 C py Vector 361 Occ=0.000000D+00 E= 5.265215D+00 MO Center= -7.2D-01, 1.4D+00, 4.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.671930 3 O s 42 1.319528 2 N px 227 1.223762 9 C px 14 -1.136638 1 O s 91 0.935472 4 C s 260 -0.937816 10 N pz 340 -0.907891 13 C py 43 -0.787199 2 N py 311 0.772065 12 O s 258 0.740394 10 N px Vector 362 Occ=0.000000D+00 E= 5.286411D+00 MO Center= 3.1D-01, -2.0D+00, -3.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.834966 6 C s 95 -4.137122 4 C s 14 3.375859 1 O s 43 2.947447 2 N py 68 -2.044660 3 O s 123 -1.989889 5 C px 177 -1.597501 7 C px 42 -1.573216 2 N px 97 -1.571614 4 C py 93 1.418764 4 C py Vector 363 Occ=0.000000D+00 E= 5.320069D+00 MO Center= -6.8D-01, -1.2D+00, -4.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.484292 6 C s 95 -3.727324 4 C s 41 -2.935653 2 N s 68 1.831244 3 O s 37 1.666988 2 N s 226 1.639069 9 C s 380 -1.643460 15 H s 104 -1.592522 4 C d -2 96 -1.484894 4 C px 177 -1.415425 7 C px Vector 364 Occ=0.000000D+00 E= 5.336584D+00 MO Center= -6.7D-01, 1.2D+00, 3.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 3.721258 11 O s 257 -2.886998 10 N s 258 2.608363 10 N px 340 1.890958 13 C py 260 1.305476 10 N pz 336 -1.219257 13 C py 118 1.191120 5 C s 231 -1.164249 9 C px 226 -1.157944 9 C s 68 -1.092237 3 O s Vector 365 Occ=0.000000D+00 E= 5.339843D+00 MO Center= -4.6D-01, 9.1D-02, 7.2D-03, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.542972 4 C s 149 -4.279778 6 C s 284 3.278198 11 O s 91 2.779074 4 C s 226 2.626118 9 C s 257 -2.531814 10 N s 172 -2.503520 7 C s 340 2.502729 13 C py 118 -2.374898 5 C s 258 2.189923 10 N px Vector 366 Occ=0.000000D+00 E= 5.391887D+00 MO Center= 1.4D-01, -2.4D-01, -1.4D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 2.054961 10 N s 143 1.996308 6 C py 115 1.836857 5 C px 41 -1.806003 2 N s 88 1.609385 4 C px 169 -1.613785 7 C px 223 -1.554524 9 C px 68 1.453672 3 O s 173 -1.158692 7 C px 170 1.121584 7 C py Vector 367 Occ=0.000000D+00 E= 5.411953D+00 MO Center= -8.4D-01, 1.8D-01, -1.4D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -2.667119 3 O s 336 -2.642614 13 C py 41 2.428181 2 N s 42 -2.028570 2 N px 340 1.995038 13 C py 339 1.513618 13 C px 227 -1.410071 9 C px 91 -1.369427 4 C s 232 -1.263324 9 C py 358 -1.251306 14 O px Vector 368 Occ=0.000000D+00 E= 5.645060D+00 MO Center= -4.7D-01, 1.6D+00, 7.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.217776 13 C s 228 2.281142 9 C py 172 2.024997 7 C s 257 -2.011356 10 N s 95 1.983951 4 C s 255 1.820594 10 N py 149 -1.731358 6 C s 145 -1.564447 6 C s 270 1.550447 10 N d 2 280 -1.556390 11 O s Vector 369 Occ=0.000000D+00 E= 5.661723D+00 MO Center= -9.4D-01, 7.0D-01, -2.5D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.452405 10 N s 149 -2.884291 6 C s 95 2.289017 4 C s 172 -2.168014 7 C s 231 2.068617 9 C px 227 1.739644 9 C px 226 1.676454 9 C s 41 -1.651098 2 N s 311 -1.559910 12 O s 173 1.493246 7 C px Vector 370 Occ=0.000000D+00 E= 5.678538D+00 MO Center= -6.4D-01, -1.8D+00, -5.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.644939 2 N s 93 2.412807 4 C py 39 2.173941 2 N py 50 1.777632 2 N d -2 104 -1.630861 4 C d -2 38 1.497809 2 N px 149 -1.419190 6 C s 97 1.391488 4 C py 64 1.262241 3 O s 334 -1.258062 13 C s Vector 371 Occ=0.000000D+00 E= 5.728199D+00 MO Center= -8.2D-01, 4.6D-01, -1.0D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -1.897508 10 N s 226 1.840330 9 C s 334 -1.705868 13 C s 365 1.620523 14 O s 91 1.582660 4 C s 341 1.482286 13 C pz 361 -1.462473 14 O s 360 -1.365963 14 O pz 118 -1.308288 5 C s 227 -1.270963 9 C px Vector 372 Occ=0.000000D+00 E= 5.742341D+00 MO Center= -5.8D-01, -1.1D+00, -3.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.808069 13 C s 226 2.339298 9 C s 54 2.178194 2 N d 2 108 1.868928 4 C d 2 14 -1.624516 1 O s 104 1.413752 4 C d -2 311 -1.384257 12 O s 172 -1.230828 7 C s 253 -1.231750 10 N s 257 1.235592 10 N s Vector 373 Occ=0.000000D+00 E= 5.826853D+00 MO Center= 1.7D+00, 1.4D+00, 9.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 3.765768 8 O s 149 3.288225 6 C s 95 -3.254907 4 C s 257 2.719202 10 N s 172 -2.088669 7 C s 334 2.018388 13 C s 227 1.975292 9 C px 232 -1.894525 9 C py 174 -1.816717 7 C py 91 -1.686386 4 C s Vector 374 Occ=0.000000D+00 E= 6.191211D+00 MO Center= -8.1D-01, 2.7D-03, -7.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.749410 4 C s 95 -3.411824 4 C s 149 3.277703 6 C s 37 -1.980347 2 N s 253 -1.990074 10 N s 336 1.888121 13 C py 257 1.866193 10 N s 41 1.730000 2 N s 334 -1.678566 13 C s 64 1.311762 3 O s Vector 375 Occ=0.000000D+00 E= 6.209284D+00 MO Center= -7.8D-01, 1.3D+00, -4.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 3.201311 13 C py 226 -2.780512 9 C s 253 2.127769 10 N s 227 1.970156 9 C px 280 -1.884760 11 O s 257 -1.869526 10 N s 334 1.596011 13 C s 91 1.385308 4 C s 420 -1.332971 19 H s 307 -1.212335 12 O s Vector 376 Occ=0.000000D+00 E= 6.233553D+00 MO Center= -8.4D-01, -1.2D+00, -5.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.936912 6 C s 95 2.856339 4 C s 37 2.839485 2 N s 41 -2.814270 2 N s 91 -1.992245 4 C s 64 -1.913023 3 O s 253 -1.862456 10 N s 10 -1.813908 1 O s 35 -1.336835 2 N py 14 1.312311 1 O s Vector 377 Occ=0.000000D+00 E= 6.347789D+00 MO Center= 2.0D+00, 1.6D+00, 1.1D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.674377 6 C s 95 -2.230068 4 C s 196 1.925986 8 O px 185 1.871158 7 C d -2 162 -1.609586 6 C d 2 390 1.524900 16 H s 227 1.381646 9 C px 172 -1.341214 7 C s 177 -1.229339 7 C px 199 -1.193641 8 O s Vector 378 Occ=0.000000D+00 E= 6.500343D+00 MO Center= -7.8D-01, 2.2D+00, 8.3D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 3.259310 12 O s 280 -2.678227 11 O s 311 -2.450618 12 O s 227 2.033323 9 C px 284 1.920023 11 O s 172 -1.845276 7 C s 252 -1.575255 10 N pz 334 1.534787 13 C s 256 -1.514123 10 N pz 254 -1.454494 10 N px Vector 379 Occ=0.000000D+00 E= 6.512611D+00 MO Center= -9.7D-01, -2.5D+00, -7.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -3.124210 3 O s 10 2.959123 1 O s 334 2.360208 13 C s 14 -2.144013 1 O s 68 2.045917 3 O s 38 -1.978262 2 N px 118 -1.983528 5 C s 34 -1.897619 2 N px 92 1.821693 4 C px 42 1.584508 2 N px Vector 380 Occ=0.000000D+00 E= 6.932781D+00 MO Center= -4.2D-01, -3.4D+00, -8.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.876187 1 O d 1 149 -0.770960 6 C s 95 0.691170 4 C s 41 -0.684450 2 N s 91 0.494809 4 C s 26 -0.431472 1 O d 1 20 -0.412241 1 O d 0 73 0.381521 3 O d -1 226 -0.314740 9 C s 178 -0.311973 7 C py Vector 381 Occ=0.000000D+00 E= 6.942551D+00 MO Center= -3.6D-01, 2.8D+00, 1.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.042658 6 C s 95 -0.827438 4 C s 319 -0.661353 12 O d 2 318 -0.612561 12 O d 1 334 0.559626 13 C s 257 -0.517612 10 N s 178 0.401738 7 C py 315 -0.400676 12 O d -2 316 -0.381216 12 O d -1 177 -0.356281 7 C px Vector 382 Occ=0.000000D+00 E= 6.964662D+00 MO Center= -1.7D+00, -2.5D+00, -8.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.534331 6 C s 95 -1.076686 4 C s 73 -0.992507 3 O d -1 92 0.993978 4 C px 336 -0.912748 13 C py 118 -0.668063 5 C s 257 -0.667937 10 N s 231 -0.635741 9 C px 226 0.592038 9 C s 93 -0.552734 4 C py Vector 383 Occ=0.000000D+00 E= 6.995089D+00 MO Center= -1.4D+00, 2.0D+00, 2.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 0.907181 9 C px 336 0.903537 13 C py 340 0.803988 13 C py 172 -0.699405 7 C s 149 -0.662199 6 C s 97 -0.643519 4 C py 290 -0.640658 11 O d 0 92 -0.595628 4 C px 254 -0.510500 10 N px 95 0.499283 4 C s Vector 384 Occ=0.000000D+00 E= 7.007746D+00 MO Center= -2.5D-01, 2.7D+00, 1.4D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.722178 10 N s 172 1.519110 7 C s 334 -1.138802 13 C s 280 1.005397 11 O s 254 0.835236 10 N px 229 -0.828940 9 C pz 315 0.730081 12 O d -2 145 -0.713654 6 C s 226 -0.706382 9 C s 228 -0.691244 9 C py Vector 385 Occ=0.000000D+00 E= 7.020727D+00 MO Center= -8.0D-01, -2.5D+00, -7.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.400735 2 N s 118 1.239139 5 C s 93 1.201944 4 C py 336 1.073712 13 C py 334 -0.962349 13 C s 20 0.643445 1 O d 0 227 0.640546 9 C px 64 0.591578 3 O s 172 -0.592856 7 C s 380 -0.581941 15 H s Vector 386 Occ=0.000000D+00 E= 7.046093D+00 MO Center= 1.7D+00, 1.3D+00, 9.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 0.786907 13 C s 210 0.709520 8 O d 1 208 0.626839 8 O d -1 227 0.555911 9 C px 118 -0.505452 5 C s 38 -0.485919 2 N px 64 -0.483534 3 O s 215 -0.446421 8 O d 1 211 0.433489 8 O d 2 311 0.420075 12 O s Vector 387 Occ=0.000000D+00 E= 7.052495D+00 MO Center= -8.6D-01, -2.0D+00, -6.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.374922 5 C s 172 1.695933 7 C s 145 -1.638153 6 C s 227 -1.540143 9 C px 10 -1.290769 1 O s 91 -1.284966 4 C s 336 -1.170817 13 C py 38 1.163788 2 N px 64 1.147596 3 O s 173 -1.004676 7 C px Vector 388 Occ=0.000000D+00 E= 7.081048D+00 MO Center= -1.3D+00, 1.8D+00, -2.5D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 2.827114 13 C py 226 -1.744818 9 C s 93 1.643449 4 C py 149 1.136369 6 C s 92 -1.094777 4 C px 228 1.060793 9 C py 95 -1.025639 4 C s 307 -1.009008 12 O s 91 0.960642 4 C s 118 0.962588 5 C s Vector 389 Occ=0.000000D+00 E= 7.113571D+00 MO Center= 1.9D+00, 1.8D+00, 1.1D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.014533 6 C s 95 -0.900661 4 C s 334 -0.833413 13 C s 209 -0.707649 8 O d 0 208 -0.616799 8 O d -1 228 -0.549813 9 C py 118 0.491208 5 C s 214 0.485734 8 O d 0 232 -0.473303 9 C py 210 0.469152 8 O d 1 Vector 390 Occ=0.000000D+00 E= 7.121353D+00 MO Center= -9.3D-01, -2.9D+00, -8.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.138823 6 C s 95 -0.912189 4 C s 91 -0.878133 4 C s 19 0.748710 1 O d -1 75 0.690464 3 O d 1 336 -0.686649 13 C py 334 0.588691 13 C s 24 -0.533747 1 O d -1 227 -0.512699 9 C px 80 -0.495111 3 O d 1 Vector 391 Occ=0.000000D+00 E= 7.125667D+00 MO Center= -1.0D+00, 2.4D+00, 6.8D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 1.609313 9 C s 336 -1.033689 13 C py 172 -0.847072 7 C s 334 -0.780649 13 C s 95 0.746518 4 C s 149 -0.698066 6 C s 292 0.603295 11 O d 2 118 -0.583406 5 C s 317 -0.565990 12 O d 0 337 -0.563072 13 C pz Vector 392 Occ=0.000000D+00 E= 7.158190D+00 MO Center= -8.9D-01, 6.8D-01, -2.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 0.838798 9 C s 149 0.624816 6 C s 95 -0.571167 4 C s 373 -0.567194 14 O d 2 91 -0.535235 4 C s 317 -0.532001 12 O d 0 334 0.515692 13 C s 173 0.460433 7 C px 227 0.453667 9 C px 232 -0.407380 9 C py Vector 393 Occ=0.000000D+00 E= 7.163212D+00 MO Center= -1.1D+00, -1.8D+00, -6.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.600676 5 C s 92 -1.387666 4 C px 119 -0.986889 5 C px 93 0.977166 4 C py 336 0.955684 13 C py 227 0.856842 9 C px 145 -0.768414 6 C s 75 -0.702838 3 O d 1 334 -0.665478 13 C s 94 -0.641103 4 C pz Vector 394 Occ=0.000000D+00 E= 7.172118D+00 MO Center= -1.0D+00, 1.2D+00, -4.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.669327 13 C s 227 1.693417 9 C px 172 -1.676819 7 C s 92 1.524599 4 C px 118 -1.434173 5 C s 149 -1.273148 6 C s 95 1.097152 4 C s 337 0.954549 13 C pz 228 0.884424 9 C py 93 -0.869633 4 C py Vector 395 Occ=0.000000D+00 E= 7.232131D+00 MO Center= -1.0D+00, 8.0D-01, -7.7D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 0.768487 9 C px 256 -0.662825 10 N pz 254 -0.593463 10 N px 307 0.555908 12 O s 39 -0.511248 2 N py 173 0.512518 7 C px 92 -0.484458 4 C px 38 0.478363 2 N px 318 -0.461453 12 O d 1 255 -0.454517 10 N py Vector 396 Occ=0.000000D+00 E= 7.254017D+00 MO Center= -9.7D-01, -8.8D-01, -3.4D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.559313 7 C s 118 1.331884 5 C s 145 -1.220610 6 C s 149 0.978926 6 C s 95 -0.858207 4 C s 91 -0.822965 4 C s 68 -0.689095 3 O s 146 0.674452 6 C px 72 0.644382 3 O d -2 284 -0.622499 11 O s Vector 397 Occ=0.000000D+00 E= 7.288948D+00 MO Center= 9.3D-02, -5.4D-02, -6.6D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.034380 7 C s 226 -2.284676 9 C s 145 -1.812445 6 C s 336 1.750997 13 C py 199 -1.593909 8 O s 118 1.500816 5 C s 228 1.327186 9 C py 203 -1.090497 8 O s 335 1.032564 13 C px 92 -1.018086 4 C px Vector 398 Occ=0.000000D+00 E= 7.307827D+00 MO Center= 8.6D-01, 9.4D-01, 3.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.116722 7 C s 199 -2.803981 8 O s 145 -2.416286 6 C s 149 1.781836 6 C s 201 1.498094 8 O py 203 -1.209988 8 O s 336 -1.143025 13 C py 95 -1.130803 4 C s 400 1.126509 17 H s 178 1.028324 7 C py Vector 399 Occ=0.000000D+00 E= 7.339835D+00 MO Center= -4.1D-01, 1.6D+00, -5.5D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.345628 9 C s 172 -1.918099 7 C s 257 -1.525033 10 N s 365 -1.518135 14 O s 199 1.502030 8 O s 361 -1.377563 14 O s 255 1.207250 10 N py 254 -1.099852 10 N px 203 0.949854 8 O s 420 0.890634 19 H s Vector 400 Occ=0.000000D+00 E= 7.376188D+00 MO Center= -9.5D-01, -5.4D-01, -7.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.484733 4 C s 41 -2.026847 2 N s 37 -1.774199 2 N s 253 -1.684063 10 N s 149 -1.511550 6 C s 39 -1.463307 2 N py 95 1.405951 4 C s 92 -1.335125 4 C px 336 1.289338 13 C py 172 -1.214565 7 C s Vector 401 Occ=0.000000D+00 E= 7.391250D+00 MO Center= -1.0D+00, -1.1D-02, -9.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.544048 4 C s 226 -2.248107 9 C s 336 2.066744 13 C py 257 1.866141 10 N s 361 -1.798517 14 O s 334 1.592961 13 C s 365 -1.494605 14 O s 253 1.449641 10 N s 41 -1.344833 2 N s 92 -1.252537 4 C px Vector 402 Occ=0.000000D+00 E= 7.408395D+00 MO Center= -1.0D+00, 5.7D-01, -1.1D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 2.834429 10 N s 91 1.909985 4 C s 284 -1.849039 11 O s 257 1.763635 10 N s 226 -1.724449 9 C s 41 -1.556160 2 N s 336 1.454807 13 C py 334 -1.301264 13 C s 149 -1.281105 6 C s 68 1.256205 3 O s Vector 403 Occ=0.000000D+00 E= 7.442513D+00 MO Center= 5.1D-01, 2.2D+00, 1.1D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 2.937079 12 O s 307 1.992163 12 O s 253 -1.979347 10 N s 284 -1.807110 11 O s 255 -1.465361 10 N py 260 -1.422137 10 N pz 258 -1.373412 10 N px 256 -1.309602 10 N pz 227 1.120158 9 C px 310 -1.123435 12 O pz Vector 404 Occ=0.000000D+00 E= 7.459185D+00 MO Center= -7.0D-01, -2.9D+00, -8.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 5.231492 2 N s 10 -2.382356 1 O s 14 -2.198109 1 O s 149 1.838415 6 C s 95 -1.552840 4 C s 12 -1.529116 1 O py 91 -1.495106 4 C s 64 -1.474245 3 O s 39 -1.176312 2 N py 119 -1.115450 5 C px Vector 405 Occ=0.000000D+00 E= 7.480295D+00 MO Center= -6.6D-01, 1.3D+00, 3.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 2.790139 11 O s 311 -2.801143 12 O s 254 2.192653 10 N px 172 1.962938 7 C s 227 -1.961734 9 C px 14 1.946275 1 O s 256 1.853346 10 N pz 280 1.826609 11 O s 68 -1.700847 3 O s 260 1.622443 10 N pz Vector 406 Occ=0.000000D+00 E= 7.485097D+00 MO Center= -4.9D-01, -6.4D-01, -3.3D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.241206 3 O s 14 -2.747764 1 O s 38 2.407572 2 N px 118 2.414766 5 C s 92 -2.225954 4 C px 42 2.206018 2 N px 64 2.063099 3 O s 253 1.752994 10 N s 65 1.560617 3 O px 334 -1.538760 13 C s Vector 407 Occ=0.000000D+00 E= 7.504084D+00 MO Center= -5.4D-01, 1.1D+00, 2.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 3.703747 10 N s 14 2.610472 1 O s 68 -2.443404 3 O s 95 2.381809 4 C s 149 -2.257273 6 C s 172 -2.052493 7 C s 280 -1.996884 11 O s 42 -1.969153 2 N px 38 -1.785018 2 N px 92 1.671830 4 C px Vector 408 Occ=0.000000D+00 E= 7.639358D+00 MO Center= 2.1D+00, 1.9D+00, 1.2D+00, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.961429 6 C s 95 2.886918 4 C s 145 2.330930 6 C s 174 2.213146 7 C py 200 2.204578 8 O px 400 -2.186863 17 H s 334 -1.789834 13 C s 203 -1.663377 8 O s 177 1.624974 7 C px 253 1.137829 10 N s Vector 409 Occ=0.000000D+00 E= 7.711353D+00 MO Center= -8.2D-01, 3.8D-01, -1.8D+00, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 2.272701 14 O s 420 2.127701 19 H s 334 -1.922957 13 C s 363 -1.546289 14 O py 149 -1.483996 6 C s 231 1.137094 9 C px 340 -1.098376 13 C py 362 1.085322 14 O px 364 1.042702 14 O pz 232 0.993493 9 C py Vector 410 Occ=0.000000D+00 E= 2.397529D+01 MO Center= 1.0D+00, -4.3D-01, 1.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.906560 4 C s 149 -1.747837 6 C s 137 1.097254 6 C s 110 1.067675 5 C s 334 -1.045408 13 C s 136 -1.005945 6 C s 109 -0.977693 5 C s 83 0.965814 4 C s 82 -0.884471 4 C s 164 0.869870 7 C s Vector 411 Occ=0.000000D+00 E= 2.420934D+01 MO Center= -1.1D-01, -1.7D-01, -2.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.864154 13 C s 326 1.675411 13 C s 325 -1.519895 13 C s 149 -0.993738 6 C s 83 -0.983330 4 C s 93 -0.924726 4 C py 95 0.927740 4 C s 82 0.892975 4 C s 218 -0.844202 9 C s 335 0.797673 13 C px Vector 412 Occ=0.000000D+00 E= 2.429144D+01 MO Center= 6.6D-01, 9.1D-02, 2.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 164 -1.304047 7 C s 218 -1.235308 9 C s 83 1.203506 4 C s 163 1.175910 7 C s 217 1.116361 9 C s 82 -1.088302 4 C s 95 -0.715522 4 C s 168 0.715696 7 C s 222 0.710697 9 C s 149 0.672988 6 C s Vector 413 Occ=0.000000D+00 E= 2.431712D+01 MO Center= 1.0D+00, 4.1D-01, 4.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 164 1.499031 7 C s 163 -1.352472 7 C s 218 -1.160560 9 C s 217 1.049877 9 C s 137 -0.923304 6 C s 136 0.836070 6 C s 83 0.744397 4 C s 82 -0.672921 4 C s 168 -0.670194 7 C s 227 -0.651826 9 C px Vector 414 Occ=0.000000D+00 E= 2.434881D+01 MO Center= 1.4D+00, -1.1D+00, 7.3D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 1.771853 5 C s 109 -1.601104 5 C s 137 -1.189479 6 C s 136 1.075892 6 C s 114 -0.793451 5 C s 149 0.721168 6 C s 83 -0.669200 4 C s 120 0.643546 5 C py 82 0.605525 4 C s 146 0.537576 6 C px Vector 415 Occ=0.000000D+00 E= 2.453046D+01 MO Center= 3.8D-01, -1.4D-01, -1.5D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 326 1.378005 13 C s 149 1.314005 6 C s 325 -1.233211 13 C s 95 -1.157346 4 C s 137 -0.978774 6 C s 218 0.929948 9 C s 118 -0.875841 5 C s 136 0.876808 6 C s 83 0.849096 4 C s 217 -0.833401 9 C s Vector 416 Occ=0.000000D+00 E= 3.583935D+01 MO Center= -6.7D-01, 2.2D-02, 8.0D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 245 1.698016 10 N s 244 -1.585664 10 N s 29 1.556799 2 N s 28 -1.453986 2 N s 149 -0.947211 6 C s 257 0.776554 10 N s 95 0.771921 4 C s 227 0.640488 9 C px 93 0.530893 4 C py 145 0.527988 6 C s Vector 417 Occ=0.000000D+00 E= 3.585055D+01 MO Center= -6.8D-01, -3.7D-01, -4.5D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 -1.698412 2 N s 28 1.585724 2 N s 245 1.557681 10 N s 244 -1.454134 10 N s 41 -0.808555 2 N s 172 -0.737934 7 C s 257 0.720052 10 N s 227 0.694636 9 C px 228 -0.661805 9 C py 93 -0.636283 4 C py Vector 418 Occ=0.000000D+00 E= 5.023825D+01 MO Center= -1.0D+00, 6.4D-01, 1.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.616021 10 N s 272 1.381747 11 O s 271 -1.323458 11 O s 299 1.184145 12 O s 41 1.164528 2 N s 298 -1.134194 12 O s 56 1.022059 3 O s 55 -0.979011 3 O s 2 0.876234 1 O s 1 -0.839395 1 O s Vector 419 Occ=0.000000D+00 E= 5.025216D+01 MO Center= -8.7D-01, -1.1D+00, -2.0D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.655448 2 N s 2 1.377533 1 O s 1 -1.319170 1 O s 56 1.307105 3 O s 55 -1.251630 3 O s 257 -1.254793 10 N s 299 -1.010112 12 O s 298 0.967174 12 O s 272 -0.853229 11 O s 271 0.816968 11 O s Vector 420 Occ=0.000000D+00 E= 5.026996D+01 MO Center= 1.7D+00, 1.8D+00, 1.0D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 -2.193472 8 O s 190 2.096422 8 O s 199 -1.016574 8 O s 145 0.767996 6 C s 173 0.769167 7 C px 118 -0.746994 5 C s 174 0.749734 7 C py 272 -0.722177 11 O s 271 0.691177 11 O s 334 -0.591931 13 C s Vector 421 Occ=0.000000D+00 E= 5.033641D+01 MO Center= -6.5D-01, 6.8D-01, -1.3D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 353 -2.143714 14 O s 352 2.049259 14 O s 361 -0.913135 14 O s 299 -0.814748 12 O s 298 0.778566 12 O s 334 0.449988 13 C s 191 -0.439765 8 O s 337 -0.427292 13 C pz 190 0.419650 8 O s 311 0.387150 12 O s Vector 422 Occ=0.000000D+00 E= 5.035782D+01 MO Center= -1.0D+00, -3.5D-01, -1.1D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.228099 3 O s 55 -1.173033 3 O s 2 -1.163965 1 O s 272 -1.153664 11 O s 1 1.111853 1 O s 271 1.101857 11 O s 299 1.055232 12 O s 298 -1.007845 12 O s 92 -0.597909 4 C px 336 0.600736 13 C py Vector 423 Occ=0.000000D+00 E= 5.035837D+01 MO Center= -8.5D-01, -2.3D-01, -8.1D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 -1.176207 1 O s 299 -1.144662 12 O s 1 1.123540 1 O s 56 1.118236 3 O s 298 1.093252 12 O s 55 -1.068079 3 O s 272 1.015312 11 O s 271 -0.969707 11 O s 334 -0.786972 13 C s 353 0.624780 14 O s center of mass -------------- x = -0.04562699 y = 0.01527523 z = 0.00243603 moments of inertia (a.u.) ------------------ 3456.170274606147 -192.816655884376 -425.859767061281 -192.816655884376 1834.016144473377 -875.835640373759 -425.859767061281 -875.835640373759 4067.456560911303 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -52.000000 -52.000000 103.000000 1 1 0 0 2.075951 1.030325 1.030325 0.015301 1 0 1 0 0.293457 -0.427069 -0.427069 1.147594 1 0 0 1 0.610465 0.088866 0.088866 0.432733 2 2 0 0 -62.733540 -361.248480 -361.248480 659.763420 2 1 1 0 -1.812641 -46.551473 -46.551473 91.290304 2 1 0 1 0.260671 -113.924131 -113.924131 228.108934 2 0 2 0 -93.887874 -766.893738 -766.893738 1439.899602 2 0 1 1 -11.596341 -224.818042 -224.818042 438.039743 2 0 0 2 -68.126385 -191.777699 -191.777699 315.429013 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 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: 428 number of shells: 184 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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: 911 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=pbe0 formula=C6H5N2O6 charge=-1 mult=1 charge = -1.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.294822 -6.753872 -1.566221 0.000633 -0.002282 -0.001592 2 N -1.375984 -4.685550 -1.319832 0.000355 0.000951 0.000710 3 O -3.681519 -4.452126 -1.592632 -0.001779 0.000454 0.000440 4 C 0.041139 -2.524416 -0.692986 0.000122 0.001463 -0.000279 5 C 2.537433 -2.778155 -0.039231 0.004074 0.002628 0.004522 6 C 3.938258 -0.742725 0.811509 -0.003130 -0.002720 -0.001098 7 C 2.755393 1.581026 1.274836 -0.001472 0.002660 0.000814 8 O 4.147270 3.467914 2.273018 -0.003248 -0.002836 -0.003604 9 C 0.230872 1.912645 0.673639 0.005186 0.002894 -0.003560 10 N -1.190290 4.018081 1.388481 -0.001411 -0.001285 0.003865 11 O -3.254593 4.286796 0.279089 0.001704 -0.003251 -0.002904 12 O -0.461550 5.511945 3.021308 -0.000908 0.001109 0.001833 13 C -1.240593 -0.028766 -0.790857 -0.000361 -0.002303 0.000771 14 O -1.565904 0.701833 -3.396220 0.000367 -0.000992 -0.000656 15 H 3.360644 -4.638728 -0.200272 -0.001444 0.001193 -0.000517 16 H 5.944476 -0.918547 1.198341 0.000484 0.001107 -0.000076 17 H 5.784904 2.771852 2.655612 0.003242 -0.001706 0.001446 18 H -3.126702 -0.161610 0.042162 -0.001013 0.001297 0.000485 19 H -2.670167 2.149324 -3.311843 -0.001402 0.001619 -0.000602 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.02 | 26.93 | ---------------------------------------- | WALL | 0.02 | 29.46 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 5 -791.76583233 -2.1D-03 0.00424 0.00133 0.06428 0.22209 915.1 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 1.24189 0.00247 2 Stretch 2 3 1.23474 0.00175 3 Stretch 2 4 1.40722 0.00124 4 Stretch 4 5 1.37212 0.00078 5 Stretch 4 13 1.48554 -0.00178 6 Stretch 5 6 1.38287 -0.00373 7 Stretch 5 15 1.08001 -0.00163 8 Stretch 6 7 1.40144 -0.00103 9 Stretch 6 16 1.08520 0.00036 10 Stretch 7 8 1.34852 -0.00421 11 Stretch 7 9 1.38444 -0.00183 12 Stretch 8 17 0.96315 0.00387 13 Stretch 9 10 1.39642 -0.00165 14 Stretch 9 13 1.50411 -0.00045 15 Stretch 10 11 1.24826 -0.00050 16 Stretch 10 12 1.23297 0.00171 17 Stretch 13 14 1.44219 0.00149 18 Stretch 13 18 1.09336 0.00104 19 Stretch 14 19 0.96446 0.00211 20 Bend 1 2 3 122.07970 -0.00015 21 Bend 1 2 4 119.70170 0.00080 22 Bend 2 4 5 119.53442 0.00108 23 Bend 2 4 13 118.09563 -0.00071 24 Bend 3 2 4 118.21710 -0.00065 25 Bend 4 5 6 121.46190 0.00019 26 Bend 4 5 15 117.23480 -0.00064 27 Bend 4 13 9 110.66366 -0.00073 28 Bend 4 13 14 109.03510 0.00041 29 Bend 4 13 18 110.21711 0.00041 30 Bend 5 4 13 122.36758 -0.00036 31 Bend 5 6 7 120.06355 0.00065 32 Bend 5 6 16 121.26821 0.00025 33 Bend 6 5 15 121.30105 0.00045 34 Bend 6 7 8 118.31147 -0.00183 35 Bend 6 7 9 120.13288 0.00003 36 Bend 7 6 16 118.63185 -0.00089 37 Bend 7 8 17 106.89429 -0.00005 38 Bend 7 9 10 123.95619 0.00373 39 Bend 7 9 13 122.09791 0.00019 40 Bend 8 7 9 121.54729 0.00180 41 Bend 9 10 11 115.77172 -0.00424 42 Bend 9 10 12 122.20448 0.00282 43 Bend 9 13 14 111.79249 0.00033 44 Bend 9 13 18 107.98477 -0.00009 45 Bend 10 9 13 113.93683 -0.00393 46 Bend 11 10 12 122.02273 0.00142 47 Bend 13 14 19 103.94384 0.00066 48 Bend 14 13 18 107.07941 -0.00031 49 Torsion 1 2 4 5 -8.44973 -0.00067 50 Torsion 1 2 4 13 171.00460 -0.00063 51 Torsion 2 4 5 6 -174.01549 0.00005 52 Torsion 2 4 5 15 5.44495 0.00021 53 Torsion 2 4 13 9 162.27465 0.00004 54 Torsion 2 4 13 14 -74.36921 0.00025 55 Torsion 2 4 13 18 42.89798 0.00035 56 Torsion 3 2 4 5 171.11429 -0.00034 57 Torsion 3 2 4 13 -9.43138 -0.00029 58 Torsion 4 5 6 7 6.68146 0.00020 59 Torsion 4 5 6 16 -175.54292 0.00015 60 Torsion 4 13 9 7 19.14979 0.00003 61 Torsion 4 13 9 10 -159.79531 0.00061 62 Torsion 4 13 14 19 169.62960 0.00026 63 Torsion 5 4 13 9 -18.28745 0.00009 64 Torsion 5 4 13 14 105.06869 0.00031 65 Torsion 5 4 13 18 -137.66412 0.00040 66 Torsion 5 6 7 8 175.34711 -0.00018 67 Torsion 5 6 7 9 -5.68899 -0.00018 68 Torsion 6 5 4 13 6.55442 0.00000 69 Torsion 6 7 8 17 -5.51953 -0.00033 70 Torsion 6 7 9 10 170.53477 -0.00076 71 Torsion 6 7 9 13 -8.30281 -0.00004 72 Torsion 7 6 5 15 -172.75707 0.00004 73 Torsion 7 9 10 11 165.79031 -0.00027 74 Torsion 7 9 10 12 -14.57936 -0.00026 75 Torsion 7 9 13 14 -102.59854 -0.00020 76 Torsion 7 9 13 18 139.86312 0.00004 77 Torsion 8 7 6 16 -2.48675 -0.00016 78 Torsion 8 7 9 10 -10.53559 -0.00080 79 Torsion 8 7 9 13 170.62683 -0.00007 80 Torsion 9 7 6 16 176.47715 -0.00015 81 Torsion 9 7 8 17 175.53195 -0.00032 82 Torsion 9 13 14 19 -67.68899 -0.00016 83 Torsion 10 9 13 14 78.45636 0.00038 84 Torsion 10 9 13 18 -39.08198 0.00062 85 Torsion 11 10 9 13 -15.28707 -0.00090 86 Torsion 12 10 9 13 164.34326 -0.00090 87 Torsion 13 4 5 15 -173.98514 0.00016 88 Torsion 15 5 6 16 5.01855 -0.00000 89 Torsion 18 13 14 19 50.39163 -0.00027 Restricting large step in mode 1 eval= 3.4D-03 step=-5.4D-01 new=-3.0D-01 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 27 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 27 5s4p2d O 6-311++G(2d,2p) 11 27 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 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: 428 number of shells: 184 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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: 911 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 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.03263E-06 Largest S eigenvalue : 8.68557E-06 !! The overlap matrix has 5 vectors deemed linearly dependent with eigenvalues: 1.03D-06 1.90D-06 2.08D-06 7.52D-06 8.69D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Time after variat. SCF: 918.5 Time prior to 1st pass: 918.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62248746 Stack Space remaining (MW): 62.26 62256420 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -791.7600736910 -1.72D+03 9.67D-04 3.46D-02 926.2 d= 0,ls=0.0,diis 2 -791.7665029686 -6.43D-03 1.38D-04 1.06D-03 933.7 d= 0,ls=0.0,diis 3 -791.7665064282 -3.46D-06 7.31D-05 1.72D-03 941.4 d= 0,ls=0.0,diis 4 -791.7666557412 -1.49D-04 2.24D-05 1.21D-04 949.1 d= 0,ls=0.0,diis 5 -791.7666645441 -8.80D-06 1.14D-05 3.67D-05 956.6 d= 0,ls=0.0,diis 6 -791.7666680141 -3.47D-06 5.63D-06 2.92D-06 964.3 d= 0,ls=0.0,diis 7 -791.7666683356 -3.21D-07 2.04D-06 5.15D-07 971.9 Total DFT energy = -791.766668335559 One electron energy = -2942.956465963840 Coulomb energy = 1322.180075210553 Exchange-Corr. energy = -99.183209725297 Nuclear repulsion energy = 928.192932143025 Numeric. integr. density = 103.999982597627 Total iterative time = 53.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.913765D+01 MO Center= 2.2D+00, 1.8D+00, 1.2D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.551690 8 O s 191 0.469515 8 O s Vector 2 Occ=2.000000D+00 E=-1.907827D+01 MO Center= -1.7D+00, 2.3D+00, 1.9D-01, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.551620 11 O s 272 0.469539 11 O s Vector 3 Occ=2.000000D+00 E=-1.907744D+01 MO Center= -1.8D-01, 3.0D+00, 1.5D+00, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.551614 12 O s 299 0.469533 12 O s 257 -0.029500 10 N s Vector 4 Occ=2.000000D+00 E=-1.907734D+01 MO Center= -1.9D+00, -2.4D+00, -8.7D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.551669 3 O s 56 0.469583 3 O s 41 -0.026139 2 N s Vector 5 Occ=2.000000D+00 E=-1.907377D+01 MO Center= -1.5D-01, -3.6D+00, -8.1D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.551674 1 O s 2 0.469582 1 O s 41 -0.026581 2 N s Vector 6 Occ=2.000000D+00 E=-1.906551D+01 MO Center= -8.2D-01, 3.7D-01, -1.8D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 0.551694 14 O s 353 0.469538 14 O s Vector 7 Occ=2.000000D+00 E=-1.446647D+01 MO Center= -6.2D-01, 2.1D+00, 7.3D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 0.557912 10 N s 245 0.465539 10 N s Vector 8 Occ=2.000000D+00 E=-1.446334D+01 MO Center= -7.2D-01, -2.5D+00, -7.0D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.557912 2 N s 29 0.465543 2 N s Vector 9 Occ=2.000000D+00 E=-1.019100D+01 MO Center= 1.4D+00, 8.3D-01, 6.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.563374 7 C s 164 0.463070 7 C s 95 -0.027513 4 C s 149 0.025129 6 C s Vector 10 Occ=2.000000D+00 E=-1.015587D+01 MO Center= -6.6D-01, -2.3D-02, -4.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 0.563479 13 C s 326 0.463001 13 C s Vector 11 Occ=2.000000D+00 E=-1.012877D+01 MO Center= 1.0D-01, 1.0D+00, 3.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 0.563283 9 C s 218 0.463045 9 C s Vector 12 Occ=2.000000D+00 E=-1.012469D+01 MO Center= 3.5D-02, -1.3D+00, -3.6D-01, r^2= 5.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 0.559624 4 C s 83 0.460098 4 C s 109 0.063901 5 C s 110 0.052666 5 C s Vector 13 Occ=2.000000D+00 E=-1.012154D+01 MO Center= 1.3D+00, -1.5D+00, -3.8D-02, r^2= 5.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 0.559531 5 C s 110 0.460059 5 C s 82 -0.064040 4 C s 83 -0.052549 4 C s Vector 14 Occ=2.000000D+00 E=-1.010233D+01 MO Center= 2.1D+00, -3.9D-01, 4.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 0.563168 6 C s 137 0.463034 6 C s 149 0.028780 6 C s 95 -0.027417 4 C s Vector 15 Occ=2.000000D+00 E=-1.105779D+00 MO Center= -7.5D-01, 2.3D+00, 8.0D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.401793 10 N s 303 0.267830 12 O s 276 0.249139 11 O s 257 0.215500 10 N s 307 0.205340 12 O s 280 0.187876 11 O s 253 0.163169 10 N s 245 -0.143784 10 N s 311 -0.105877 12 O s 284 -0.095045 11 O s Vector 16 Occ=2.000000D+00 E=-1.103770D+00 MO Center= -8.9D-01, -2.7D+00, -7.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.402407 2 N s 60 0.266700 3 O s 6 0.253679 1 O s 41 0.215631 2 N s 64 0.200147 3 O s 10 0.194260 1 O s 37 0.155715 2 N s 29 -0.143875 2 N s 14 -0.102434 1 O s 68 -0.099060 3 O s Vector 17 Occ=2.000000D+00 E=-1.000596D+00 MO Center= 2.1D+00, 1.6D+00, 1.1D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 0.502687 8 O s 199 0.422813 8 O s 191 -0.176537 8 O s 168 0.173996 7 C s 190 -0.109697 8 O s 173 -0.087661 7 C px 399 0.087951 17 H s 226 -0.082944 9 C s 197 -0.079433 8 O py 174 -0.078600 7 C py Vector 18 Occ=2.000000D+00 E=-9.265678D-01 MO Center= -8.3D-01, 1.3D+00, -5.3D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 303 -0.279546 12 O s 357 0.270548 14 O s 276 0.268118 11 O s 307 -0.239424 12 O s 280 0.234067 11 O s 361 0.230276 14 O s 6 -0.116740 1 O s 330 0.112436 13 C s 250 -0.108605 10 N px 252 -0.101283 10 N pz Vector 19 Occ=2.000000D+00 E=-9.215222D-01 MO Center= -8.9D-01, -2.0D+00, -5.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.334228 1 O s 60 -0.325474 3 O s 10 0.291440 1 O s 64 -0.282958 3 O s 34 0.159053 2 N px 276 0.143184 11 O s 303 -0.137393 12 O s 280 0.126135 11 O s 307 -0.119090 12 O s 2 -0.117306 1 O s Vector 20 Occ=2.000000D+00 E=-9.124475D-01 MO Center= -8.8D-01, 7.2D-01, -8.9D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 357 0.413727 14 O s 361 0.351299 14 O s 276 -0.201907 11 O s 280 -0.175264 11 O s 303 0.167004 12 O s 307 0.147492 12 O s 353 -0.145478 14 O s 330 0.138615 13 C s 60 -0.103275 3 O s 284 0.093838 11 O s Vector 21 Occ=2.000000D+00 E=-7.696485D-01 MO Center= 5.4D-01, -2.8D-01, 3.9D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.217063 4 C s 114 0.211575 5 C s 222 0.196781 9 C s 95 0.186839 4 C s 141 0.175937 6 C s 168 0.165076 7 C s 41 -0.158946 2 N s 149 -0.158926 6 C s 91 0.152105 4 C s 226 0.146066 9 C s Vector 22 Occ=2.000000D+00 E=-7.179393D-01 MO Center= -1.1D-02, 1.6D-01, 1.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 222 0.266060 9 C s 257 -0.243272 10 N s 87 -0.215158 4 C s 41 0.180660 2 N s 114 -0.153603 5 C s 226 0.148112 9 C s 253 0.143694 10 N s 276 -0.127056 11 O s 280 -0.127058 11 O s 251 -0.122261 10 N py Vector 23 Occ=2.000000D+00 E=-6.786932D-01 MO Center= 6.8D-01, -4.8D-01, 8.9D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.280444 6 C s 87 -0.158671 4 C s 145 0.157779 6 C s 168 0.150790 7 C s 41 0.145332 2 N s 37 -0.137555 2 N s 114 0.130828 5 C s 33 -0.116964 2 N s 60 0.113471 3 O s 64 0.110909 3 O s Vector 24 Occ=2.000000D+00 E=-5.920612D-01 MO Center= 4.5D-01, 4.0D-01, 2.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 0.240568 5 C s 168 -0.210272 7 C s 249 0.197306 10 N s 253 0.191101 10 N s 330 -0.176432 13 C s 118 0.150962 5 C s 280 -0.141339 11 O s 276 -0.139303 11 O s 307 -0.134415 12 O s 172 -0.129783 7 C s Vector 25 Occ=2.000000D+00 E=-5.870201D-01 MO Center= 6.3D-02, -3.9D-01, -1.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.268421 13 C s 37 -0.196193 2 N s 168 -0.196491 7 C s 33 -0.193809 2 N s 334 0.159346 13 C s 10 0.147071 1 O s 172 -0.142781 7 C s 6 0.141059 1 O s 64 0.127314 3 O s 89 0.126980 4 C py Vector 26 Occ=2.000000D+00 E=-5.298637D-01 MO Center= 1.2D+00, -7.2D-02, 3.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.228410 6 C s 145 0.208837 6 C s 149 -0.199059 6 C s 95 0.186900 4 C s 114 -0.179737 5 C s 118 -0.151640 5 C s 196 0.138512 8 O px 33 0.123071 2 N s 170 -0.122093 7 C py 64 -0.116195 3 O s Vector 27 Occ=2.000000D+00 E=-4.701660D-01 MO Center= 6.6D-01, 7.0D-01, 3.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 0.185512 8 O px 222 0.166243 9 C s 226 0.154859 9 C s 249 -0.141858 10 N s 253 -0.141439 10 N s 280 0.133257 11 O s 10 -0.130661 1 O s 307 0.130064 12 O s 169 -0.128573 7 C px 200 0.126426 8 O px Vector 28 Occ=2.000000D+00 E=-4.562593D-01 MO Center= 2.8D-01, 6.8D-01, 4.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.202593 12 O s 303 0.170174 12 O s 249 -0.165204 10 N s 280 0.150417 11 O s 253 -0.143173 10 N s 276 0.128257 11 O s 334 0.121220 13 C s 87 -0.119701 4 C s 91 -0.119288 4 C s 196 -0.116820 8 O px Vector 29 Occ=2.000000D+00 E=-4.350777D-01 MO Center= -6.5D-01, -1.3D+00, -4.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.387300 6 C s 95 0.353986 4 C s 64 -0.233927 3 O s 10 -0.210155 1 O s 60 -0.197174 3 O s 6 -0.175012 1 O s 33 0.170945 2 N s 37 0.153575 2 N s 61 0.143873 3 O px 35 -0.128859 2 N py Vector 30 Occ=2.000000D+00 E=-4.156871D-01 MO Center= -2.9D-01, -3.4D-03, -1.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 250 0.125534 10 N px 36 -0.123070 2 N pz 280 0.116307 11 O s 10 0.112444 1 O s 340 -0.109648 13 C py 35 0.106020 2 N py 252 -0.099585 10 N pz 276 0.099170 11 O s 333 -0.097081 13 C pz 359 -0.094509 14 O py Vector 31 Occ=2.000000D+00 E=-4.028866D-01 MO Center= -1.2D-02, 8.2D-01, 4.5D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.223757 4 C s 252 -0.211821 10 N pz 149 -0.209154 6 C s 307 0.166631 12 O s 303 0.135464 12 O s 248 -0.134524 10 N pz 305 0.128260 12 O py 169 0.123942 7 C px 256 -0.117097 10 N pz 10 -0.116021 1 O s Vector 32 Occ=2.000000D+00 E=-4.018851D-01 MO Center= -5.4D-01, -2.3D-01, 2.2D-03, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.218188 2 N pz 251 0.169335 10 N py 32 0.138262 2 N pz 40 0.132508 2 N pz 252 -0.128838 10 N pz 63 0.116827 3 O pz 306 -0.108509 12 O pz 247 0.107460 10 N py 9 0.106129 1 O pz 277 0.091649 11 O px Vector 33 Occ=2.000000D+00 E=-3.939969D-01 MO Center= -3.6D-01, -2.8D-01, -1.2D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.176098 11 O s 250 0.161370 10 N px 276 0.134086 11 O s 87 0.130890 4 C s 34 -0.120710 2 N px 64 -0.119370 3 O s 380 -0.112398 15 H s 332 -0.111261 13 C py 116 0.103398 5 C py 246 0.103562 10 N px Vector 34 Occ=2.000000D+00 E=-3.838116D-01 MO Center= -7.1D-01, -3.6D-01, -2.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.238598 6 C s 95 -0.211734 4 C s 10 0.183835 1 O s 280 -0.170922 11 O s 307 0.154147 12 O s 64 -0.149399 3 O s 6 0.138510 1 O s 276 -0.127757 11 O s 277 0.125312 11 O px 8 -0.124392 1 O py Vector 35 Occ=2.000000D+00 E=-3.770242D-01 MO Center= -7.7D-01, 4.7D-01, -2.5D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.184775 12 O s 36 0.152622 2 N pz 306 0.141479 12 O pz 359 -0.134764 14 O py 251 -0.132063 10 N py 361 0.130105 14 O s 358 0.128722 14 O px 303 0.127524 12 O s 420 -0.121476 19 H s 333 -0.114797 13 C pz Vector 36 Occ=2.000000D+00 E=-3.658950D-01 MO Center= 3.3D-01, -1.1D+00, -1.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.198359 3 O s 61 -0.169720 3 O px 34 0.165538 2 N px 149 0.159647 6 C s 199 0.154506 8 O s 116 0.149660 5 C py 95 -0.147566 4 C s 197 0.142754 8 O py 60 0.136149 3 O s 380 -0.133612 15 H s Vector 37 Occ=2.000000D+00 E=-3.401299D-01 MO Center= 8.5D-01, 9.1D-02, 7.4D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 142 0.196264 6 C px 331 0.175476 13 C px 390 0.175003 16 H s 138 0.135634 6 C px 389 0.120391 16 H s 327 0.115397 13 C px 41 0.099905 2 N s 146 0.098519 6 C px 410 -0.098290 18 H s 170 0.096232 7 C py Vector 38 Occ=2.000000D+00 E=-3.266370D-01 MO Center= 1.1D+00, 5.6D-01, 3.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.181428 8 O pz 149 0.168514 6 C s 95 -0.160353 4 C s 202 0.156873 8 O pz 171 0.129997 7 C pz 332 -0.124019 13 C py 194 0.120914 8 O pz 197 -0.120308 8 O py 199 -0.108417 8 O s 142 0.098224 6 C px Vector 39 Occ=2.000000D+00 E=-3.108720D-01 MO Center= 8.7D-01, 6.8D-01, 3.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.377956 6 C s 95 0.355647 4 C s 198 -0.201780 8 O pz 202 -0.178516 8 O pz 171 -0.145581 7 C pz 332 -0.139359 13 C py 194 -0.134622 8 O pz 196 0.132622 8 O px 233 0.124576 9 C pz 200 0.110021 8 O px Vector 40 Occ=2.000000D+00 E=-2.931269D-01 MO Center= 1.3D+00, 2.8D-01, 3.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 197 0.223757 8 O py 201 0.173039 8 O py 199 0.155089 8 O s 115 -0.153253 5 C px 193 0.151512 8 O py 149 0.128026 6 C s 95 -0.122036 4 C s 88 0.117275 4 C px 111 -0.106956 5 C px 143 0.106978 6 C py Vector 41 Occ=2.000000D+00 E=-2.688170D-01 MO Center= 8.8D-01, 2.3D-01, -7.2D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.281061 6 C s 95 0.265244 4 C s 360 0.172367 14 O pz 197 -0.162467 8 O py 170 0.145119 7 C py 364 0.145011 14 O pz 199 -0.142369 8 O s 361 -0.135487 14 O s 116 0.132781 5 C py 201 -0.131318 8 O py Vector 42 Occ=2.000000D+00 E=-2.401388D-01 MO Center= -2.2D-01, -1.8D-02, -6.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 361 0.210201 14 O s 95 -0.184444 4 C s 149 0.177470 6 C s 359 -0.168794 14 O py 360 -0.148678 14 O pz 357 0.138449 14 O s 363 -0.138833 14 O py 364 -0.127841 14 O pz 420 -0.128289 19 H s 355 -0.116124 14 O py Vector 43 Occ=2.000000D+00 E=-2.154699D-01 MO Center= 1.0D+00, -5.0D-01, 5.8D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.211929 5 C pz 144 0.175298 6 C pz 198 -0.162124 8 O pz 121 0.154942 5 C pz 202 -0.148873 8 O pz 148 0.135504 6 C pz 113 0.132640 5 C pz 149 -0.130489 6 C s 90 0.121072 4 C pz 95 0.114969 4 C s Vector 44 Occ=2.000000D+00 E=-1.847904D-01 MO Center= -8.6D-01, 1.7D+00, 3.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 0.365347 10 N s 278 0.251505 11 O py 282 0.237101 11 O py 274 0.172799 11 O py 284 -0.164118 11 O s 305 0.164244 12 O py 304 -0.156264 12 O px 308 -0.150895 12 O px 309 0.141125 12 O py 232 -0.126538 9 C py Vector 45 Occ=2.000000D+00 E=-1.821194D-01 MO Center= -8.9D-01, -2.0D+00, -6.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.312276 2 N s 62 -0.225404 3 O py 66 -0.214418 3 O py 7 -0.175275 1 O px 11 -0.174545 1 O px 8 -0.168415 1 O py 58 -0.154904 3 O py 12 -0.141358 1 O py 9 -0.125584 1 O pz 3 -0.119781 1 O px Vector 46 Occ=2.000000D+00 E=-1.768599D-01 MO Center= -9.6D-01, 4.4D-01, 1.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.295333 6 C s 95 0.293861 4 C s 9 -0.197850 1 O pz 13 -0.181231 1 O pz 306 0.178006 12 O pz 63 0.176316 3 O pz 279 -0.174947 11 O pz 67 0.160433 3 O pz 283 -0.161218 11 O pz 310 0.157007 12 O pz Vector 47 Occ=2.000000D+00 E=-1.765071D-01 MO Center= -9.8D-01, -7.5D-01, -2.8D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.225397 3 O pz 67 0.205329 3 O pz 9 -0.195676 1 O pz 279 0.184369 11 O pz 13 -0.179536 1 O pz 283 0.173494 11 O pz 257 0.153964 10 N s 59 0.151854 3 O pz 41 -0.135299 2 N s 5 -0.131319 1 O pz Vector 48 Occ=2.000000D+00 E=-1.634426D-01 MO Center= -8.7D-01, -2.3D-01, -9.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 0.240883 14 O px 362 0.223701 14 O px 359 0.181563 14 O py 363 0.175843 14 O py 62 0.169389 3 O py 354 0.162845 14 O px 66 0.152429 3 O py 149 0.123058 6 C s 355 0.122590 14 O py 58 0.114223 3 O py Vector 49 Occ=2.000000D+00 E=-1.569993D-01 MO Center= -8.2D-01, 1.5D+00, 5.7D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 0.272202 12 O px 308 0.246634 12 O px 278 0.213620 11 O py 282 0.208882 11 O py 300 0.185575 12 O px 62 -0.159620 3 O py 66 -0.151092 3 O py 274 0.144252 11 O py 279 0.138106 11 O pz 309 -0.133430 12 O py Vector 50 Occ=2.000000D+00 E=-1.521452D-01 MO Center= -7.7D-01, -1.4D+00, -5.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.356639 6 C s 95 -0.313959 4 C s 7 0.255096 1 O px 11 0.236259 1 O px 62 -0.234058 3 O py 66 -0.222930 3 O py 3 0.174305 1 O px 58 -0.158978 3 O py 304 -0.148257 12 O px 308 -0.138261 12 O px Vector 51 Occ=2.000000D+00 E=-1.361256D-01 MO Center= 4.7D-01, 3.3D-01, 1.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 0.202852 9 C pz 198 -0.160793 8 O pz 202 -0.154651 8 O pz 171 0.152363 7 C pz 90 -0.148501 4 C pz 175 0.136126 7 C pz 229 0.134999 9 C pz 221 0.127543 9 C pz 117 -0.120587 5 C pz 94 -0.119229 4 C pz Vector 52 Occ=2.000000D+00 E=-7.868250D-02 MO Center= 3.9D-01, -2.9D-01, 4.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 148 -0.216638 6 C pz 94 0.204514 4 C pz 144 -0.204798 6 C pz 90 0.200807 4 C pz 95 0.179616 4 C s 149 -0.173155 6 C s 225 0.162012 9 C pz 229 0.151605 9 C pz 140 -0.130994 6 C pz 152 -0.130016 6 C pz Vector 53 Occ=0.000000D+00 E= 4.649741D-02 MO Center= 2.6D-02, -1.7D-01, 1.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.247795 5 C pz 175 -0.215356 7 C pz 40 -0.203519 2 N pz 121 0.199635 5 C pz 260 0.190064 10 N pz 341 0.187394 13 C pz 36 -0.181877 2 N pz 98 -0.178731 4 C pz 171 -0.170164 7 C pz 117 0.168598 5 C pz Vector 54 Occ=0.000000D+00 E= 8.057445D-02 MO Center= 4.3D+00, 4.6D-01, 1.4D+00, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 3.896476 16 H s 150 -3.461697 6 C px 95 -3.438435 4 C s 149 1.762318 6 C s 231 -1.637172 9 C px 402 1.326732 17 H s 96 -1.248055 4 C px 230 -1.184538 9 C s 176 -1.013530 7 C s 257 -0.883330 10 N s Vector 55 Occ=0.000000D+00 E= 9.025094D-02 MO Center= -2.1D-01, -1.6D-01, -6.5D-03, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.256370 6 C s 392 -0.843097 16 H s 95 -0.780083 4 C s 340 -0.685315 13 C py 422 0.474844 19 H s 152 0.469949 6 C pz 150 0.445034 6 C px 177 -0.443750 7 C px 412 -0.416725 18 H s 233 -0.350090 9 C pz Vector 56 Occ=0.000000D+00 E= 1.102374D-01 MO Center= 3.5D+00, -1.4D+00, 6.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 4.037439 15 H s 392 3.525660 16 H s 124 3.192075 5 C py 149 -2.886315 6 C s 402 -2.472871 17 H s 150 -2.399533 6 C px 177 2.342429 7 C px 122 -1.629410 5 C s 340 1.517804 13 C py 178 1.212381 7 C py Vector 57 Occ=0.000000D+00 E= 1.255455D-01 MO Center= -1.6D+00, 8.1D-01, -8.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 3.741622 18 H s 392 -2.823027 16 H s 339 2.707108 13 C px 95 -2.378071 4 C s 422 2.163774 19 H s 150 1.991241 6 C px 338 -1.964868 13 C s 340 -1.891858 13 C py 149 1.555041 6 C s 365 1.351626 14 O s Vector 58 Occ=0.000000D+00 E= 1.371748D-01 MO Center= 1.5D+00, -6.3D-01, -8.8D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 6.758099 16 H s 382 -5.818868 15 H s 150 -4.368568 6 C px 124 -4.207745 5 C py 149 -2.660725 6 C s 123 2.481529 5 C px 402 -1.980838 17 H s 412 -1.974023 18 H s 422 1.975490 19 H s 340 -1.869571 13 C py Vector 59 Occ=0.000000D+00 E= 1.464773D-01 MO Center= 9.6D-02, -6.9D-01, 6.5D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 -5.379946 18 H s 382 5.278092 15 H s 392 -4.334435 16 H s 339 -3.931997 13 C px 124 3.535720 5 C py 150 2.740015 6 C px 341 2.170405 13 C pz 123 -1.981272 5 C px 402 1.903092 17 H s 177 -1.819363 7 C px Vector 60 Occ=0.000000D+00 E= 1.662538D-01 MO Center= 8.2D-01, 7.9D-01, -3.6D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.480540 10 N s 231 5.457442 9 C px 150 4.893703 6 C px 392 -3.926582 16 H s 41 3.515874 2 N s 177 -3.359090 7 C px 149 -3.284302 6 C s 96 3.000388 4 C px 338 -2.818564 13 C s 402 2.761984 17 H s Vector 61 Occ=0.000000D+00 E= 1.709837D-01 MO Center= 1.0D-01, -5.6D-01, 4.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.704752 6 C s 231 -3.495198 9 C px 257 -3.401811 10 N s 95 -2.430926 4 C s 150 -2.346700 6 C px 412 -2.060296 18 H s 338 1.763632 13 C s 178 1.743232 7 C py 392 1.618919 16 H s 98 -1.173943 4 C pz Vector 62 Occ=0.000000D+00 E= 1.747137D-01 MO Center= 9.7D-01, -1.8D-01, -4.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.533387 4 C py 41 3.226889 2 N s 232 2.385340 9 C py 340 -2.354863 13 C py 422 1.479633 19 H s 341 1.413176 13 C pz 152 1.229062 6 C pz 233 -1.227056 9 C pz 14 -1.207473 1 O s 42 1.081567 2 N px Vector 63 Occ=0.000000D+00 E= 1.799312D-01 MO Center= 1.3D+00, 4.0D-01, 7.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.985328 2 N s 232 3.809150 9 C py 150 -2.445398 6 C px 97 2.375840 4 C py 177 -2.191294 7 C px 257 -2.131622 10 N s 203 2.066413 8 O s 402 2.067819 17 H s 95 -2.024706 4 C s 392 1.956959 16 H s Vector 64 Occ=0.000000D+00 E= 1.842982D-01 MO Center= 2.6D+00, -1.2D-01, 5.8D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 21.096945 4 C s 149 -20.906120 6 C s 150 10.938254 6 C px 392 -7.845318 16 H s 231 7.536422 9 C px 97 7.316763 4 C py 96 7.153720 4 C px 41 5.706723 2 N s 177 4.653753 7 C px 230 4.586030 9 C s Vector 65 Occ=0.000000D+00 E= 2.000462D-01 MO Center= 1.1D+00, -9.4D-01, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.732872 6 C s 41 -1.745080 2 N s 125 -1.661303 5 C pz 177 -1.482950 7 C px 97 -1.415138 4 C py 95 -1.240889 4 C s 341 1.217476 13 C pz 98 -1.133442 4 C pz 412 -1.104757 18 H s 392 -1.062680 16 H s Vector 66 Occ=0.000000D+00 E= 2.058900D-01 MO Center= 8.7D-01, -2.5D-01, 1.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 5.268851 9 C py 257 -5.184960 10 N s 149 -4.621398 6 C s 95 4.523778 4 C s 178 -3.016763 7 C py 341 2.368680 13 C pz 179 -2.213282 7 C pz 412 -1.860997 18 H s 14 -1.825671 1 O s 124 1.727263 5 C py Vector 67 Occ=0.000000D+00 E= 2.105923D-01 MO Center= 1.7D+00, -6.6D-01, 2.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.226676 6 C s 150 6.289776 6 C px 177 -6.060468 7 C px 392 -6.040269 16 H s 382 -4.655447 15 H s 124 -4.538373 5 C py 340 -3.527739 13 C py 338 3.058392 13 C s 95 -2.911814 4 C s 122 2.721768 5 C s Vector 68 Occ=0.000000D+00 E= 2.128463D-01 MO Center= 8.3D-01, 9.4D-01, 1.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 3.182838 13 C py 178 -2.709408 7 C py 231 -2.531241 9 C px 179 2.178001 7 C pz 97 -1.983637 4 C py 41 -1.847924 2 N s 152 -1.590424 6 C pz 311 -1.575268 12 O s 233 -1.374798 9 C pz 259 1.374570 10 N py Vector 69 Occ=0.000000D+00 E= 2.191734D-01 MO Center= 8.6D-01, -1.2D-01, 5.9D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 19.230936 4 C s 149 -18.406447 6 C s 178 -8.832914 7 C py 230 6.137615 9 C s 257 -5.974681 10 N s 41 -5.334305 2 N s 123 5.075589 5 C px 340 4.461816 13 C py 150 4.356646 6 C px 392 -4.260311 16 H s Vector 70 Occ=0.000000D+00 E= 2.316499D-01 MO Center= -5.7D-01, 4.6D-01, -2.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.214930 4 C s 339 -6.334495 13 C px 149 -6.065628 6 C s 340 4.377097 13 C py 412 -3.969878 18 H s 178 -2.908672 7 C py 230 2.889182 9 C s 257 -2.726815 10 N s 233 -2.705555 9 C pz 422 -2.549632 19 H s Vector 71 Occ=0.000000D+00 E= 2.328569D-01 MO Center= 2.6D-01, -3.3D-01, -4.2D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 5.334165 9 C pz 179 -4.719601 7 C pz 149 -4.362964 6 C s 257 -4.159544 10 N s 339 4.094399 13 C px 232 3.868091 9 C py 178 -3.562390 7 C py 412 3.331771 18 H s 341 -3.080447 13 C pz 95 2.960673 4 C s Vector 72 Occ=0.000000D+00 E= 2.421758D-01 MO Center= -3.0D-01, 5.2D-01, -1.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.044701 10 N s 339 -6.202354 13 C px 412 -5.943975 18 H s 232 -5.834020 9 C py 233 3.282823 9 C pz 284 -3.254758 11 O s 178 3.131795 7 C py 149 2.877890 6 C s 179 -2.872150 7 C pz 98 -2.412182 4 C pz Vector 73 Occ=0.000000D+00 E= 2.438894D-01 MO Center= -3.1D-01, -3.3D-01, 2.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 9.058572 10 N s 95 -7.965890 4 C s 149 7.973662 6 C s 232 -7.742872 9 C py 97 -7.119317 4 C py 123 -6.409505 5 C px 178 5.444596 7 C py 412 5.421936 18 H s 124 5.018241 5 C py 150 4.740662 6 C px Vector 74 Occ=0.000000D+00 E= 2.494223D-01 MO Center= 1.2D+00, -6.6D-01, 1.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 41.875335 6 C s 95 -37.962408 4 C s 177 -12.000125 7 C px 123 -11.472085 5 C px 178 10.091486 7 C py 231 -9.063851 9 C px 230 -7.387695 9 C s 340 -6.910918 13 C py 257 -6.407750 10 N s 41 6.313631 2 N s Vector 75 Occ=0.000000D+00 E= 2.523751D-01 MO Center= 9.8D-01, -8.0D-01, 1.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 11.235456 4 C s 124 9.589696 5 C py 149 -9.044155 6 C s 41 -8.925485 2 N s 382 6.812402 15 H s 340 6.771688 13 C py 151 -5.401590 6 C py 150 5.027027 6 C px 97 -4.118796 4 C py 392 -3.999663 16 H s Vector 76 Occ=0.000000D+00 E= 2.584461D-01 MO Center= -8.0D-02, -6.7D-02, 1.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 16.638479 6 C s 95 -15.119720 4 C s 311 -5.058279 12 O s 231 -4.848853 9 C px 341 -4.819923 13 C pz 257 4.420117 10 N s 340 -4.407093 13 C py 123 -4.277270 5 C px 98 4.119410 4 C pz 125 -3.493680 5 C pz Vector 77 Occ=0.000000D+00 E= 2.652378D-01 MO Center= 3.8D-01, -3.9D-01, -5.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.074219 4 C s 149 -13.608665 6 C s 232 10.723988 9 C py 150 10.149130 6 C px 231 9.822866 9 C px 178 -8.816110 7 C py 392 -7.703105 16 H s 382 6.487843 15 H s 339 -6.436568 13 C px 338 -5.585664 13 C s Vector 78 Occ=0.000000D+00 E= 2.687112D-01 MO Center= -3.6D-01, -5.8D-01, -1.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -25.171870 6 C s 95 22.989897 4 C s 233 8.860508 9 C pz 341 -7.584766 13 C pz 340 7.492701 13 C py 98 6.859475 4 C pz 124 6.577636 5 C py 178 -6.305958 7 C py 177 5.957658 7 C px 123 5.783422 5 C px Vector 79 Occ=0.000000D+00 E= 2.701324D-01 MO Center= 1.6D+00, -9.4D-01, -3.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 11.740268 4 C s 149 -10.684778 6 C s 125 7.878695 5 C pz 98 -7.161303 4 C pz 179 5.875114 7 C pz 152 -5.648313 6 C pz 341 5.529537 13 C pz 233 -4.674557 9 C pz 382 4.071065 15 H s 178 -4.039994 7 C py Vector 80 Occ=0.000000D+00 E= 2.825959D-01 MO Center= 4.1D-01, -1.1D-01, 3.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 177 9.027761 7 C px 149 -8.817672 6 C s 95 8.458660 4 C s 123 6.055991 5 C px 150 -5.808842 6 C px 96 -5.280829 4 C px 124 4.619197 5 C py 258 4.111588 10 N px 231 -3.743846 9 C px 311 -3.506902 12 O s Vector 81 Occ=0.000000D+00 E= 2.885267D-01 MO Center= 1.1D+00, 6.9D-02, 4.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 7.475829 6 C px 392 -6.723349 16 H s 177 -6.683727 7 C px 41 6.380270 2 N s 149 5.437474 6 C s 95 -3.777624 4 C s 14 -3.623360 1 O s 178 -3.553683 7 C py 203 3.322325 8 O s 311 -3.302328 12 O s Vector 82 Occ=0.000000D+00 E= 3.001270D-01 MO Center= -1.1D+00, -5.0D-01, -5.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 -11.551924 13 C py 42 10.607602 2 N px 68 9.643141 3 O s 257 7.904804 10 N s 284 -7.543400 11 O s 14 -7.053038 1 O s 96 -6.427921 4 C px 258 -6.432516 10 N px 341 -6.164998 13 C pz 43 -5.826883 2 N py Vector 83 Occ=0.000000D+00 E= 3.066878D-01 MO Center= -4.4D-01, 8.0D-02, 2.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -77.976209 6 C s 95 71.913763 4 C s 178 -22.678266 7 C py 231 18.548463 9 C px 123 17.249027 5 C px 177 17.080890 7 C px 230 15.145088 9 C s 232 13.852823 9 C py 340 12.961005 13 C py 233 9.308231 9 C pz Vector 84 Occ=0.000000D+00 E= 3.155880D-01 MO Center= 7.1D-01, 2.0D-01, 5.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 12.407395 10 N s 232 -6.686048 9 C py 311 -5.197066 12 O s 231 4.444784 9 C px 150 4.154369 6 C px 149 -3.572770 6 C s 233 -3.587499 9 C pz 341 3.291190 13 C pz 124 -3.219773 5 C py 392 -3.134260 16 H s Vector 85 Occ=0.000000D+00 E= 3.205660D-01 MO Center= 2.8D-01, 2.7D-01, -3.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 29.050746 6 C s 95 -22.572738 4 C s 231 -14.244635 9 C px 257 -9.489966 10 N s 96 -7.035149 4 C px 340 -6.512529 13 C py 150 -6.449491 6 C px 41 -6.364215 2 N s 338 4.991895 13 C s 97 -4.738076 4 C py Vector 86 Occ=0.000000D+00 E= 3.278909D-01 MO Center= 3.2D-01, -1.1D+00, -1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 16.198081 2 N s 97 13.141070 4 C py 340 -7.445168 13 C py 14 -7.115678 1 O s 124 -6.030162 5 C py 232 5.111132 9 C py 43 -5.068395 2 N py 231 -4.119312 9 C px 98 3.833132 4 C pz 96 3.544237 4 C px Vector 87 Occ=0.000000D+00 E= 3.317559D-01 MO Center= -2.5D-01, -4.3D-01, 4.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.367213 4 C s 257 -8.069868 10 N s 149 -5.437361 6 C s 41 -5.271837 2 N s 230 4.764531 9 C s 232 4.500521 9 C py 150 3.897871 6 C px 412 -3.871342 18 H s 339 -3.517088 13 C px 392 -3.061413 16 H s Vector 88 Occ=0.000000D+00 E= 3.405020D-01 MO Center= 2.3D-01, -1.7D-01, -3.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 21.264431 6 C s 95 -19.202371 4 C s 97 -14.646264 4 C py 41 -13.727118 2 N s 257 12.732713 10 N s 232 -12.281713 9 C py 96 -7.413021 4 C px 233 -5.956439 9 C pz 150 -5.707104 6 C px 311 -5.142763 12 O s Vector 89 Occ=0.000000D+00 E= 3.501405D-01 MO Center= 6.3D-02, -3.3D-01, -6.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -8.506910 6 C s 95 7.773047 4 C s 150 7.058665 6 C px 231 5.569334 9 C px 124 -4.363792 5 C py 96 3.949808 4 C px 257 3.772099 10 N s 178 -3.704917 7 C py 392 -3.514532 16 H s 233 3.434517 9 C pz Vector 90 Occ=0.000000D+00 E= 3.534596D-01 MO Center= -3.8D-01, -9.6D-02, -4.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.982977 10 N s 95 -5.888443 4 C s 149 5.633882 6 C s 340 -4.101444 13 C py 41 -4.061465 2 N s 232 -2.889027 9 C py 230 -2.104913 9 C s 98 -1.873860 4 C pz 311 -1.790350 12 O s 258 1.694786 10 N px Vector 91 Occ=0.000000D+00 E= 3.603695D-01 MO Center= -2.7D-02, 3.5D-01, -6.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 25.425666 4 C s 149 -24.684180 6 C s 340 10.728933 13 C py 150 8.288119 6 C px 96 7.194142 4 C px 42 -6.293781 2 N px 231 5.806020 9 C px 230 5.588050 9 C s 178 -5.378178 7 C py 177 5.202355 7 C px Vector 92 Occ=0.000000D+00 E= 3.657574D-01 MO Center= -3.6D-01, -2.0D-01, -3.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 10.827677 2 N s 149 -10.060699 6 C s 95 9.319792 4 C s 97 7.824380 4 C py 98 7.534666 4 C pz 232 7.011444 9 C py 150 6.153589 6 C px 96 4.762669 4 C px 178 -4.257019 7 C py 392 -4.180792 16 H s Vector 93 Occ=0.000000D+00 E= 3.710330D-01 MO Center= -4.8D-04, 1.1D+00, 5.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 14.771939 10 N s 232 -7.473347 9 C py 231 6.532000 9 C px 284 -5.798554 11 O s 149 -5.332022 6 C s 178 4.243212 7 C py 179 4.180205 7 C pz 41 3.944475 2 N s 258 -3.703541 10 N px 96 3.158307 4 C px Vector 94 Occ=0.000000D+00 E= 3.785186D-01 MO Center= 1.5D-01, 1.1D-01, -8.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 24.900465 6 C s 95 -19.806693 4 C s 177 -12.061672 7 C px 340 -8.102104 13 C py 257 -7.914174 10 N s 123 -7.831446 5 C px 178 7.007770 7 C py 258 -4.943347 10 N px 150 4.875985 6 C px 124 -4.366948 5 C py Vector 95 Occ=0.000000D+00 E= 3.849951D-01 MO Center= 3.7D-01, 7.3D-01, 2.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -14.476449 6 C s 95 14.163806 4 C s 340 5.058307 13 C py 177 5.003222 7 C px 41 -3.987162 2 N s 150 3.873175 6 C px 178 -3.150175 7 C py 231 2.754276 9 C px 311 -2.701998 12 O s 230 2.571345 9 C s Vector 96 Occ=0.000000D+00 E= 3.867395D-01 MO Center= 8.4D-02, 7.7D-01, 4.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 5.825884 13 C py 341 -4.531153 13 C pz 231 -4.447083 9 C px 95 3.716034 4 C s 232 -3.609854 9 C py 177 3.232835 7 C px 339 2.634419 13 C px 257 -2.560040 10 N s 41 -2.497680 2 N s 233 2.494681 9 C pz Vector 97 Occ=0.000000D+00 E= 3.936131D-01 MO Center= 4.8D-01, -3.1D-01, 2.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 4.959243 2 N s 340 4.693188 13 C py 124 4.178375 5 C py 382 3.598010 15 H s 178 -3.010784 7 C py 150 2.912210 6 C px 260 2.897254 10 N pz 341 2.866164 13 C pz 98 -2.757373 4 C pz 258 2.713050 10 N px Vector 98 Occ=0.000000D+00 E= 4.002449D-01 MO Center= 4.0D-01, -3.5D-01, 2.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.326442 6 C s 124 5.932790 5 C py 382 4.824573 15 H s 123 -4.752561 5 C px 150 4.599629 6 C px 392 -3.759492 16 H s 179 3.416380 7 C pz 257 -2.969118 10 N s 177 -2.807570 7 C px 381 2.619382 15 H s Vector 99 Occ=0.000000D+00 E= 4.052660D-01 MO Center= 5.0D-01, 1.8D-01, 4.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -19.448273 6 C s 95 18.518554 4 C s 257 8.813625 10 N s 177 7.208889 7 C px 150 7.158572 6 C px 97 5.156528 4 C py 231 5.044407 9 C px 124 4.594563 5 C py 96 4.396592 4 C px 98 4.383744 4 C pz Vector 100 Occ=0.000000D+00 E= 4.107951D-01 MO Center= 4.5D-01, 3.4D-01, 3.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.904101 4 C s 340 9.498652 13 C py 149 -7.182740 6 C s 150 6.416915 6 C px 232 -6.230479 9 C py 151 -4.666874 6 C py 177 4.586325 7 C px 41 -4.548089 2 N s 97 -4.519501 4 C py 392 -4.532866 16 H s Vector 101 Occ=0.000000D+00 E= 4.128067D-01 MO Center= -2.5D-01, -3.4D-01, -1.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.092462 4 C s 149 -13.802928 6 C s 340 8.325084 13 C py 124 6.916702 5 C py 339 -5.253613 13 C px 177 4.826370 7 C px 412 -3.994955 18 H s 41 -3.741513 2 N s 257 -3.757372 10 N s 341 3.737386 13 C pz Vector 102 Occ=0.000000D+00 E= 4.183453D-01 MO Center= 5.9D-02, -4.8D-01, -8.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.104557 4 C s 150 -9.694077 6 C px 257 -8.782208 10 N s 149 -7.999073 6 C s 177 6.810920 7 C px 231 -6.729002 9 C px 392 6.533468 16 H s 123 5.798018 5 C px 412 -4.924133 18 H s 230 4.502828 9 C s Vector 103 Occ=0.000000D+00 E= 4.255596D-01 MO Center= 1.3D-01, 1.8D-01, -7.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 57.924233 4 C s 149 -57.900443 6 C s 178 -19.466072 7 C py 232 17.548769 9 C py 41 -16.888575 2 N s 231 15.851281 9 C px 230 13.987720 9 C s 177 10.897623 7 C px 150 9.409700 6 C px 123 9.025281 5 C px Vector 104 Occ=0.000000D+00 E= 4.303624D-01 MO Center= -5.9D-02, -8.0D-02, -2.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 10.277289 2 N px 96 -8.531075 4 C px 68 7.276565 3 O s 43 -6.839650 2 N py 14 -6.483979 1 O s 340 -6.056286 13 C py 233 -6.000095 9 C pz 149 5.949364 6 C s 260 5.902911 10 N pz 95 -5.728256 4 C s Vector 105 Occ=0.000000D+00 E= 4.348294D-01 MO Center= -4.9D-01, 7.6D-01, 5.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -25.378784 6 C s 95 23.090418 4 C s 231 10.909487 9 C px 258 -10.185664 10 N px 178 -9.343501 7 C py 233 9.210446 9 C pz 123 8.372068 5 C px 230 8.291741 9 C s 311 7.540599 12 O s 260 -7.188074 10 N pz Vector 106 Occ=0.000000D+00 E= 4.412644D-01 MO Center= -1.0D-01, -1.0D+00, -4.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 27.948132 6 C s 95 -24.241514 4 C s 177 -10.567696 7 C px 123 -10.046196 5 C px 178 7.764606 7 C py 150 6.707565 6 C px 392 -5.550169 16 H s 340 -5.425351 13 C py 41 4.182146 2 N s 230 -4.179764 9 C s Vector 107 Occ=0.000000D+00 E= 4.436376D-01 MO Center= 5.2D-01, -5.4D-02, -1.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.419479 6 C s 177 -8.088010 7 C px 203 7.800852 8 O s 95 -7.220465 4 C s 150 7.183257 6 C px 98 -6.184518 4 C pz 123 -5.281630 5 C px 233 -4.958809 9 C pz 392 -4.844791 16 H s 44 4.350247 2 N pz Vector 108 Occ=0.000000D+00 E= 4.471686D-01 MO Center= 2.8D-02, -4.3D-01, -1.6D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 3.772476 5 C py 382 3.716563 15 H s 98 -3.206253 4 C pz 232 3.193910 9 C py 149 -3.047990 6 C s 259 -2.837400 10 N py 381 2.806549 15 H s 177 2.679494 7 C px 179 2.472460 7 C pz 95 2.415361 4 C s Vector 109 Occ=0.000000D+00 E= 4.553109D-01 MO Center= -4.4D-01, 2.5D-01, -2.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 16.263875 6 C s 95 -12.517509 4 C s 233 -7.366249 9 C pz 232 -6.932648 9 C py 178 6.068908 7 C py 340 5.885798 13 C py 97 -5.308637 4 C py 123 -5.023978 5 C px 257 -4.844147 10 N s 177 -4.807881 7 C px Vector 110 Occ=0.000000D+00 E= 4.590857D-01 MO Center= 3.2D-01, -1.2D-01, 4.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 19.550335 6 C s 95 -14.841543 4 C s 124 -10.293539 5 C py 203 -8.566528 8 O s 340 -8.224485 13 C py 177 -6.410826 7 C px 233 -6.237888 9 C pz 178 5.387729 7 C py 382 -5.411858 15 H s 338 5.175207 13 C s Vector 111 Occ=0.000000D+00 E= 4.700635D-01 MO Center= -6.0D-01, 2.9D-01, -5.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 10.285437 13 C px 231 -7.178563 9 C px 177 6.763336 7 C px 179 5.442266 7 C pz 258 5.175967 10 N px 412 5.190058 18 H s 68 4.773510 3 O s 43 -3.803366 2 N py 42 3.647188 2 N px 259 -3.502573 10 N py Vector 112 Occ=0.000000D+00 E= 4.741714D-01 MO Center= -1.2D-01, -9.6D-02, 1.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -13.870889 6 C s 95 13.642100 4 C s 96 6.797856 4 C px 42 -6.364898 2 N px 150 6.378343 6 C px 98 5.248145 4 C pz 258 -5.256925 10 N px 231 5.222755 9 C px 257 4.944061 10 N s 97 4.811310 4 C py Vector 113 Occ=0.000000D+00 E= 4.786946D-01 MO Center= -1.1D-01, 3.8D-01, 3.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.667740 4 C s 149 -14.776010 6 C s 340 7.552237 13 C py 259 7.007567 10 N py 232 -6.784487 9 C py 177 5.168455 7 C px 42 -4.246264 2 N px 341 4.133850 13 C pz 41 -3.794174 2 N s 311 -3.449864 12 O s Vector 114 Occ=0.000000D+00 E= 4.845230D-01 MO Center= 1.9D-01, 1.2D+00, 5.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -27.047013 6 C s 95 25.033902 4 C s 178 -15.056586 7 C py 231 10.929198 9 C px 232 10.897860 9 C py 123 6.529064 5 C px 230 6.548965 9 C s 150 5.250594 6 C px 203 5.125795 8 O s 338 -4.914922 13 C s Vector 115 Occ=0.000000D+00 E= 4.867772D-01 MO Center= -3.6D-01, 2.0D-01, -1.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 47.115809 6 C s 95 -41.545053 4 C s 231 -20.675424 9 C px 340 -12.817030 13 C py 96 -10.396974 4 C px 338 10.125590 13 C s 150 -9.409628 6 C px 124 -8.311236 5 C py 178 7.795862 7 C py 42 7.670818 2 N px Vector 116 Occ=0.000000D+00 E= 4.932406D-01 MO Center= -2.0D-01, 5.0D-01, -2.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 19.624166 6 C s 95 -16.963901 4 C s 231 -6.286245 9 C px 340 -5.735210 13 C py 123 -5.273568 5 C px 178 4.926654 7 C py 341 -4.589969 13 C pz 401 -4.562855 17 H s 203 4.267420 8 O s 177 -3.970230 7 C px Vector 117 Occ=0.000000D+00 E= 5.011947D-01 MO Center= -1.6D-01, -3.0D-01, -6.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 421 5.258433 19 H s 260 -4.825592 10 N pz 257 -4.475345 10 N s 43 -4.421324 2 N py 233 4.155000 9 C pz 311 4.124357 12 O s 339 -4.011407 13 C px 365 -3.804906 14 O s 96 3.783367 4 C px 179 -3.443116 7 C pz Vector 118 Occ=0.000000D+00 E= 5.114229D-01 MO Center= -4.3D-01, -7.1D-01, -4.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 19.390847 6 C s 95 -17.076282 4 C s 43 10.754393 2 N py 97 -10.558226 4 C py 232 -9.356055 9 C py 177 -7.816055 7 C px 14 7.685667 1 O s 340 6.290604 13 C py 41 -6.171781 2 N s 98 -4.297101 4 C pz Vector 119 Occ=0.000000D+00 E= 5.160093D-01 MO Center= 1.4D-01, -2.5D-02, -8.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 19.413447 4 C s 149 -17.056269 6 C s 340 9.348686 13 C py 177 9.119261 7 C px 124 6.832444 5 C py 123 5.600527 5 C px 41 -5.322598 2 N s 230 5.074603 9 C s 203 -4.615048 8 O s 68 4.285161 3 O s Vector 120 Occ=0.000000D+00 E= 5.263207D-01 MO Center= 3.8D-01, 8.4D-01, 1.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 36.107947 4 C s 149 -35.957925 6 C s 232 15.439285 9 C py 257 -12.999771 10 N s 178 -12.473389 7 C py 233 9.686963 9 C pz 230 9.018878 9 C s 150 8.393490 6 C px 259 -8.021170 10 N py 97 7.864028 4 C py Vector 121 Occ=0.000000D+00 E= 5.429430D-01 MO Center= 1.2D-01, -1.8D-01, 1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -13.203049 6 C s 95 12.710807 4 C s 41 9.828922 2 N s 257 -9.874570 10 N s 340 7.513911 13 C py 284 6.274862 11 O s 68 -6.074304 3 O s 258 5.773644 10 N px 42 -4.742351 2 N px 96 4.320497 4 C px Vector 122 Occ=0.000000D+00 E= 5.453677D-01 MO Center= -3.5D-01, -9.0D-01, -9.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 40.531710 6 C s 95 -36.565180 4 C s 231 -11.109393 9 C px 177 -10.020179 7 C px 178 9.632815 7 C py 123 -8.058656 5 C px 365 -8.005190 14 O s 341 -7.901381 13 C pz 96 -7.095951 4 C px 232 -6.917818 9 C py Vector 123 Occ=0.000000D+00 E= 5.511830D-01 MO Center= -8.6D-01, 3.4D-02, -9.5D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 22.314830 2 N s 257 21.739276 10 N s 95 -12.612011 4 C s 284 -10.340909 11 O s 232 -9.738005 9 C py 68 -9.553594 3 O s 149 9.497701 6 C s 311 -8.277830 12 O s 14 -7.407925 1 O s 178 6.450591 7 C py Vector 124 Occ=0.000000D+00 E= 5.571991D-01 MO Center= -1.0D+00, 2.5D-01, -2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 10.965780 10 N s 232 -6.814117 9 C py 339 5.630434 13 C px 97 4.484586 4 C py 149 -4.207622 6 C s 42 -3.816741 2 N px 150 3.810662 6 C px 178 3.659279 7 C py 258 -3.628351 10 N px 14 3.534764 1 O s Vector 125 Occ=0.000000D+00 E= 5.712938D-01 MO Center= -5.1D-01, 7.6D-01, -9.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 17.649102 6 C s 365 -16.119352 14 O s 95 -14.244937 4 C s 257 -13.512048 10 N s 231 -11.061706 9 C px 41 10.481539 2 N s 421 7.694543 19 H s 341 -6.336479 13 C pz 258 5.783459 10 N px 284 5.517362 11 O s Vector 126 Occ=0.000000D+00 E= 5.792175D-01 MO Center= -2.5D-01, -1.9D-02, -8.5D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 24.273119 10 N s 41 -19.168454 2 N s 232 -11.669480 9 C py 311 -10.824902 12 O s 14 10.753626 1 O s 97 -10.166625 4 C py 284 -9.563611 11 O s 43 5.788983 2 N py 259 5.457330 10 N py 365 -5.040554 14 O s Vector 127 Occ=0.000000D+00 E= 5.983902D-01 MO Center= 2.6D-01, -2.2D-01, 1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 34.442720 6 C s 95 -30.793361 4 C s 41 16.679051 2 N s 178 9.485583 7 C py 68 -8.724436 3 O s 231 -8.667822 9 C px 230 -7.421293 9 C s 232 -6.938275 9 C py 177 -6.769431 7 C px 311 -6.309765 12 O s Vector 128 Occ=0.000000D+00 E= 6.198078D-01 MO Center= 1.2D+00, -2.1D-01, 2.5D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 7.665386 11 O s 257 -5.336098 10 N s 340 5.231500 13 C py 14 4.878346 1 O s 311 -4.565465 12 O s 43 4.215139 2 N py 42 -3.603590 2 N px 68 -3.603857 3 O s 260 3.619243 10 N pz 97 -3.572630 4 C py Vector 129 Occ=0.000000D+00 E= 6.368685D-01 MO Center= 2.8D-01, 7.2D-02, 3.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 14.576102 6 C s 311 14.594906 12 O s 68 -12.081404 3 O s 95 -11.121860 4 C s 257 -10.030378 10 N s 42 -9.238053 2 N px 258 -9.260379 10 N px 177 -8.613797 7 C px 284 -7.622470 11 O s 41 7.369456 2 N s Vector 130 Occ=0.000000D+00 E= 6.425972D-01 MO Center= 8.1D-01, 2.3D-01, 3.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 10.211672 11 O s 311 -10.019628 12 O s 68 7.347546 3 O s 41 -7.160124 2 N s 260 6.070527 10 N pz 258 5.819520 10 N px 124 4.954657 5 C py 97 -4.527657 4 C py 259 3.965630 10 N py 340 3.806094 13 C py Vector 131 Occ=0.000000D+00 E= 6.489797D-01 MO Center= 4.1D-01, -7.8D-01, 4.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.395878 3 O s 14 -9.195817 1 O s 42 8.912974 2 N px 150 8.572195 6 C px 43 -7.980240 2 N py 340 -6.984889 13 C py 311 6.733594 12 O s 149 -6.344883 6 C s 258 -6.351660 10 N px 284 -6.204183 11 O s Vector 132 Occ=0.000000D+00 E= 6.618866D-01 MO Center= 5.0D-01, 1.1D-01, -2.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -7.311751 6 C s 95 7.205764 4 C s 340 6.893332 13 C py 150 6.658503 6 C px 42 -5.954637 2 N px 68 -5.950662 3 O s 257 5.947224 10 N s 96 4.395812 4 C px 124 4.191040 5 C py 14 3.805534 1 O s Vector 133 Occ=0.000000D+00 E= 6.755805D-01 MO Center= 6.7D-01, 1.1D-01, 1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 9.973267 11 O s 150 5.273381 6 C px 97 5.205255 4 C py 311 -5.164373 12 O s 232 4.727319 9 C py 178 -4.632935 7 C py 340 -4.420945 13 C py 95 4.158620 4 C s 257 -3.861803 10 N s 260 3.780292 10 N pz Vector 134 Occ=0.000000D+00 E= 6.814353D-01 MO Center= 1.0D-01, 3.8D-02, 3.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -28.770690 6 C s 95 26.839031 4 C s 14 13.124918 1 O s 311 -12.558307 12 O s 284 10.979665 11 O s 68 -10.682301 3 O s 340 10.673997 13 C py 42 -9.904730 2 N px 178 -9.309664 7 C py 258 8.532050 10 N px Vector 135 Occ=0.000000D+00 E= 6.883183D-01 MO Center= 5.4D-01, -1.1D+00, -1.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 14.750278 1 O s 149 14.562703 6 C s 68 -13.013936 3 O s 95 -12.520455 4 C s 42 -10.534000 2 N px 43 8.470846 2 N py 123 -6.673978 5 C px 178 5.646232 7 C py 177 -4.806821 7 C px 232 -4.438195 9 C py Vector 136 Occ=0.000000D+00 E= 6.956259D-01 MO Center= 2.2D-01, -4.7D-01, -1.8D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 16.907560 6 C s 95 -14.990837 4 C s 97 -6.438406 4 C py 41 -5.954997 2 N s 421 5.707383 19 H s 14 5.322318 1 O s 123 -4.624930 5 C px 177 -4.393477 7 C px 178 3.830191 7 C py 230 -3.260807 9 C s Vector 137 Occ=0.000000D+00 E= 7.022665D-01 MO Center= 1.2D+00, -6.4D-01, 1.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 18.862668 6 C s 95 -16.348630 4 C s 41 -10.450597 2 N s 97 -8.022236 4 C py 232 -7.453082 9 C py 14 6.013078 1 O s 178 5.765548 7 C py 98 -4.915110 4 C pz 96 -4.678049 4 C px 123 -4.630815 5 C px Vector 138 Occ=0.000000D+00 E= 7.136041D-01 MO Center= 7.0D-01, 1.5D-01, 2.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.035869 4 C s 149 -9.057436 6 C s 257 4.527341 10 N s 340 4.524330 13 C py 42 -3.680015 2 N px 118 -3.377220 5 C s 336 3.327146 13 C py 227 3.277679 9 C px 311 -3.114686 12 O s 147 -3.048952 6 C py Vector 139 Occ=0.000000D+00 E= 7.191088D-01 MO Center= 4.5D-01, -5.3D-01, 1.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 9.771335 2 N s 14 -5.103719 1 O s 97 4.879864 4 C py 284 -4.097010 11 O s 258 -3.557638 10 N px 257 3.266243 10 N s 43 -3.051113 2 N py 340 -2.783271 13 C py 124 -2.643860 5 C py 96 2.376743 4 C px Vector 140 Occ=0.000000D+00 E= 7.298630D-01 MO Center= 5.7D-01, 6.7D-01, 3.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 6.761634 13 C py 177 5.853077 7 C px 311 -5.364383 12 O s 231 -4.807079 9 C px 118 3.996140 5 C s 258 3.790639 10 N px 232 -3.323634 9 C py 145 -2.965147 6 C s 150 -2.794198 6 C px 338 2.789787 13 C s Vector 141 Occ=0.000000D+00 E= 7.475727D-01 MO Center= 2.9D-01, -6.8D-02, 2.6D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.565056 4 C s 149 -16.061409 6 C s 257 -9.816083 10 N s 177 5.696570 7 C px 340 5.659818 13 C py 284 5.224702 11 O s 178 -4.439757 7 C py 232 4.273607 9 C py 230 4.223551 9 C s 174 -3.701842 7 C py Vector 142 Occ=0.000000D+00 E= 7.515278D-01 MO Center= 9.5D-01, -3.4D-01, 6.7D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.731099 4 C s 149 -8.383597 6 C s 14 5.503091 1 O s 124 4.665299 5 C py 42 -4.151876 2 N px 172 -3.891676 7 C s 91 3.742325 4 C s 43 3.648996 2 N py 340 3.323700 13 C py 147 3.186813 6 C py Vector 143 Occ=0.000000D+00 E= 7.643762D-01 MO Center= 6.5D-02, 3.0D-02, 1.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.040450 4 C s 149 -14.827534 6 C s 340 7.921875 13 C py 68 -5.922942 3 O s 42 -5.116756 2 N px 14 4.855871 1 O s 150 4.470985 6 C px 231 4.016217 9 C px 339 -3.898761 13 C px 177 3.379218 7 C px Vector 144 Occ=0.000000D+00 E= 7.765785D-01 MO Center= 1.4D-01, -4.9D-02, -2.5D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.511391 4 C s 149 -15.152972 6 C s 284 8.679030 11 O s 177 8.090580 7 C px 41 -6.738036 2 N s 311 -6.523299 12 O s 258 6.422991 10 N px 340 5.828968 13 C py 260 5.603246 10 N pz 123 5.138482 5 C px Vector 145 Occ=0.000000D+00 E= 7.902284D-01 MO Center= -3.6D-01, -2.6D-02, 1.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.389809 6 C s 411 -5.756197 18 H s 95 -5.577222 4 C s 233 -5.127340 9 C pz 338 4.391212 13 C s 227 -4.361038 9 C px 97 4.101000 4 C py 341 4.052056 13 C pz 232 -4.017379 9 C py 172 3.597384 7 C s Vector 146 Occ=0.000000D+00 E= 7.959449D-01 MO Center= 4.2D-02, 3.7D-02, -2.3D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.213885 10 N s 260 -4.306369 10 N pz 284 -4.324007 11 O s 228 -3.396872 9 C py 172 -3.297888 7 C s 68 -2.840328 3 O s 227 2.679841 9 C px 41 2.657311 2 N s 259 -2.651000 10 N py 233 2.395594 9 C pz Vector 147 Occ=0.000000D+00 E= 8.044072D-01 MO Center= 3.4D-01, -4.3D-01, 3.5D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.908401 2 N s 257 6.797664 10 N s 95 -5.343463 4 C s 149 4.961731 6 C s 97 4.692217 4 C py 227 4.467711 9 C px 233 -4.378993 9 C pz 124 -4.331102 5 C py 232 -3.791332 9 C py 411 -3.693009 18 H s Vector 148 Occ=0.000000D+00 E= 8.098397D-01 MO Center= 8.0D-01, -7.5D-01, -1.2D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 5.768524 2 N s 97 5.599105 4 C py 232 5.074841 9 C py 340 -5.002861 13 C py 124 -3.831790 5 C py 14 -3.742990 1 O s 123 3.528111 5 C px 150 -3.456774 6 C px 257 -3.251538 10 N s 119 3.152077 5 C px Vector 149 Occ=0.000000D+00 E= 8.258216D-01 MO Center= 7.7D-02, -4.7D-01, -1.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 4.759336 5 C py 149 4.524915 6 C s 334 4.296957 13 C s 381 3.908378 15 H s 41 -3.714682 2 N s 95 -3.469805 4 C s 120 3.298247 5 C py 365 3.307506 14 O s 411 -3.251735 18 H s 226 -3.159378 9 C s Vector 150 Occ=0.000000D+00 E= 8.307278D-01 MO Center= 5.0D-01, -2.2D-01, -2.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.163185 10 N s 95 -4.082708 4 C s 124 -3.833489 5 C py 381 -3.577189 15 H s 150 -3.436927 6 C px 120 -3.418235 5 C py 228 -2.985082 9 C py 173 2.712788 7 C px 149 2.694135 6 C s 227 2.486364 9 C px Vector 151 Occ=0.000000D+00 E= 8.440528D-01 MO Center= 7.4D-01, -3.9D-01, -9.2D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 7.040959 6 C px 95 6.874335 4 C s 145 -6.217039 6 C s 149 -5.646933 6 C s 41 -4.877440 2 N s 93 -4.585944 4 C py 120 4.584311 5 C py 124 4.506867 5 C py 146 4.412519 6 C px 174 -4.140801 7 C py Vector 152 Occ=0.000000D+00 E= 8.516526D-01 MO Center= 1.8D+00, 2.1D-01, 4.6D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 11.839980 6 C px 95 9.841938 4 C s 149 -8.576946 6 C s 231 8.405699 9 C px 392 -5.500580 16 H s 391 -5.127642 16 H s 96 4.675415 4 C px 42 -4.058728 2 N px 118 4.028107 5 C s 146 3.979072 6 C px Vector 153 Occ=0.000000D+00 E= 8.798332D-01 MO Center= 1.1D+00, 5.9D-01, 4.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.473955 4 C s 149 -7.603419 6 C s 257 -5.128107 10 N s 145 4.986559 6 C s 150 4.914180 6 C px 97 3.867842 4 C py 231 3.221839 9 C px 230 2.672840 9 C s 259 2.393966 10 N py 96 2.376675 4 C px Vector 154 Occ=0.000000D+00 E= 8.866695D-01 MO Center= 6.7D-01, 5.2D-01, 2.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 229 4.200015 9 C pz 173 4.138489 7 C px 365 3.943090 14 O s 257 -3.362036 10 N s 227 3.278400 9 C px 228 3.121784 9 C py 258 -3.110158 10 N px 226 3.004473 9 C s 147 -2.638482 6 C py 335 2.600788 13 C px Vector 155 Occ=0.000000D+00 E= 9.004778D-01 MO Center= 1.6D+00, -8.0D-01, 2.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.054216 6 C s 119 -5.004736 5 C px 147 -4.606610 6 C py 150 4.365907 6 C px 118 -3.963113 5 C s 124 -3.848633 5 C py 284 -3.198987 11 O s 391 -2.954948 16 H s 257 2.715996 10 N s 96 2.485964 4 C px Vector 156 Occ=0.000000D+00 E= 9.067893D-01 MO Center= 9.3D-01, -3.0D-01, 1.6D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.345827 6 C s 95 -7.965761 4 C s 227 -7.898582 9 C px 257 -7.103497 10 N s 118 7.023111 5 C s 173 -6.181025 7 C px 177 -5.868301 7 C px 147 5.272362 6 C py 91 -4.872509 4 C s 336 -4.315995 13 C py Vector 157 Occ=0.000000D+00 E= 9.307742D-01 MO Center= 8.8D-01, 6.2D-01, 4.6D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.576177 10 N s 226 -8.054784 9 C s 232 -5.340608 9 C py 95 -4.231335 4 C s 311 -3.626995 12 O s 118 3.340662 5 C s 231 2.890899 9 C px 145 2.765199 6 C s 147 2.661852 6 C py 174 2.650538 7 C py Vector 158 Occ=0.000000D+00 E= 9.354571D-01 MO Center= 1.0D+00, -4.0D-01, 5.5D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 18.110433 6 C s 95 -16.372229 4 C s 118 -10.241604 5 C s 92 7.131851 4 C px 150 -6.584287 6 C px 231 -6.077449 9 C px 172 5.918326 7 C s 334 5.450893 13 C s 257 -5.359621 10 N s 336 -4.696678 13 C py Vector 159 Occ=0.000000D+00 E= 9.430108D-01 MO Center= -2.0D-01, -3.4D-01, -5.4D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.976658 6 C s 41 10.632226 2 N s 95 -10.608807 4 C s 91 -7.273160 4 C s 92 6.647163 4 C px 118 -6.289378 5 C s 336 -5.165830 13 C py 43 4.220327 2 N py 145 3.954855 6 C s 227 -3.884363 9 C px Vector 160 Occ=0.000000D+00 E= 9.677572D-01 MO Center= 1.1D+00, 2.0D-01, 4.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -6.606429 4 C s 172 -6.515405 7 C s 41 6.411697 2 N s 91 -6.298697 4 C s 203 5.855541 8 O s 177 -5.029067 7 C px 149 4.954241 6 C s 145 3.306628 6 C s 119 -2.953003 5 C px 173 -2.850957 7 C px Vector 161 Occ=0.000000D+00 E= 9.737556D-01 MO Center= 3.8D-01, -1.3D+00, -2.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 -10.114108 4 C s 41 9.615740 2 N s 93 6.570416 4 C py 119 -5.396773 5 C px 118 5.079236 5 C s 92 -4.818698 4 C px 97 3.670873 4 C py 334 -3.651860 13 C s 147 -3.185903 6 C py 382 3.175048 15 H s Vector 162 Occ=0.000000D+00 E= 9.837191D-01 MO Center= 3.6D-01, 3.2D-02, 8.8D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 12.138387 9 C s 95 7.487846 4 C s 149 -7.174377 6 C s 173 6.028140 7 C px 93 5.914618 4 C py 232 4.737137 9 C py 257 -4.500063 10 N s 172 -4.132164 7 C s 231 4.095940 9 C px 258 -4.015096 10 N px Vector 163 Occ=0.000000D+00 E= 9.952565D-01 MO Center= 1.1D+00, 3.0D-01, 9.9D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.656647 4 C s 149 -9.899339 6 C s 173 -7.344604 7 C px 203 6.385037 8 O s 334 5.867891 13 C s 93 -5.723495 4 C py 147 5.668409 6 C py 41 -4.948561 2 N s 226 -4.134746 9 C s 119 4.050000 5 C px Vector 164 Occ=0.000000D+00 E= 1.004267D+00 MO Center= 2.8D-01, 6.9D-01, 2.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.923020 6 C s 228 -8.260053 9 C py 174 7.609600 7 C py 118 -7.391416 5 C s 173 -6.557822 7 C px 92 5.832232 4 C px 91 5.666965 4 C s 229 -5.645904 9 C pz 334 -5.516917 13 C s 147 4.454312 6 C py Vector 165 Occ=0.000000D+00 E= 1.013426D+00 MO Center= 1.9D-02, 1.9D-01, -7.9D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.864360 5 C s 334 -6.577748 13 C s 92 -6.044809 4 C px 226 4.641077 9 C s 336 3.846141 13 C py 232 -3.720050 9 C py 257 3.733008 10 N s 93 2.910923 4 C py 339 2.859390 13 C px 311 -2.759037 12 O s Vector 166 Occ=0.000000D+00 E= 1.020724D+00 MO Center= -6.3D-01, -2.2D+00, -7.8D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.295482 4 C s 149 -6.899035 6 C s 41 -4.659272 2 N s 91 4.480128 4 C s 98 -4.468972 4 C pz 341 3.047643 13 C pz 93 -2.943358 4 C py 44 2.721290 2 N pz 257 -2.656231 10 N s 40 -2.544455 2 N pz Vector 167 Occ=0.000000D+00 E= 1.026445D+00 MO Center= 2.7D-01, 2.5D-01, 2.1D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 28.349153 6 C s 95 -24.248836 4 C s 177 -8.829908 7 C px 257 -8.398711 10 N s 231 -7.577849 9 C px 174 -5.189856 7 C py 203 5.169997 8 O s 178 5.070246 7 C py 123 -5.037471 5 C px 338 4.185456 13 C s Vector 168 Occ=0.000000D+00 E= 1.029908D+00 MO Center= -3.8D-01, 1.2D+00, 3.8D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 5.405771 9 C py 203 4.745040 8 O s 257 -3.992076 10 N s 174 -3.891582 7 C py 172 -3.667377 7 C s 340 -3.644647 13 C py 91 3.418757 4 C s 92 -3.151292 4 C px 95 2.973752 4 C s 178 -2.876533 7 C py Vector 169 Occ=0.000000D+00 E= 1.053149D+00 MO Center= -1.2D-01, 3.5D-01, -1.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.472709 7 C s 203 -6.404815 8 O s 174 5.182569 7 C py 95 4.558473 4 C s 227 -3.578431 9 C px 149 -2.901469 6 C s 229 -2.360476 9 C pz 257 -2.354658 10 N s 68 -2.341619 3 O s 93 -2.345137 4 C py Vector 170 Occ=0.000000D+00 E= 1.071184D+00 MO Center= -6.8D-02, -6.8D-01, -3.9D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 9.020335 6 C s 95 -8.717615 4 C s 41 8.255177 2 N s 226 7.399493 9 C s 172 -6.993641 7 C s 68 -3.991742 3 O s 145 3.607857 6 C s 173 3.140930 7 C px 146 -2.805319 6 C px 232 -2.730664 9 C py Vector 171 Occ=0.000000D+00 E= 1.089743D+00 MO Center= 3.1D-01, 8.2D-01, 3.4D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 7.387031 9 C s 257 6.684363 10 N s 365 -3.946840 14 O s 149 3.440248 6 C s 172 -3.434538 7 C s 95 -3.340019 4 C s 334 -3.294303 13 C s 311 -3.231133 12 O s 91 3.078968 4 C s 118 -3.071500 5 C s Vector 172 Occ=0.000000D+00 E= 1.099977D+00 MO Center= 4.5D-01, -5.9D-01, -2.7D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 11.793401 4 C s 149 -10.784888 6 C s 91 -8.115150 4 C s 41 -7.350061 2 N s 334 7.317455 13 C s 178 -4.752946 7 C py 120 3.877274 5 C py 93 -3.784807 4 C py 230 3.662970 9 C s 231 3.555238 9 C px Vector 173 Occ=0.000000D+00 E= 1.112803D+00 MO Center= 6.0D-01, 8.7D-01, 4.2D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.912204 6 C s 118 -9.294551 5 C s 257 7.351972 10 N s 173 -6.647711 7 C px 174 6.658706 7 C py 91 6.307654 4 C s 227 -5.421612 9 C px 340 -5.266458 13 C py 334 -5.082746 13 C s 284 -4.762689 11 O s Vector 174 Occ=0.000000D+00 E= 1.124837D+00 MO Center= 5.4D-01, 8.5D-02, 2.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.418697 5 C s 91 -7.717821 4 C s 145 -6.641498 6 C s 149 -5.947805 6 C s 95 5.654713 4 C s 146 4.549642 6 C px 119 -4.154405 5 C px 172 3.951182 7 C s 340 3.075897 13 C py 92 -2.935199 4 C px Vector 175 Occ=0.000000D+00 E= 1.141351D+00 MO Center= 6.6D-01, -2.8D-01, 9.1D-03, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 12.369697 6 C s 172 -10.824853 7 C s 226 9.383852 9 C s 95 7.786323 4 C s 149 -7.663098 6 C s 334 -7.176093 13 C s 174 6.872332 7 C py 91 6.781891 4 C s 146 -6.660791 6 C px 118 -6.444761 5 C s Vector 176 Occ=0.000000D+00 E= 1.153072D+00 MO Center= 3.4D-01, 3.0D-01, 8.6D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -15.324404 6 C s 95 14.397894 4 C s 172 -12.081785 7 C s 226 9.542834 9 C s 91 7.387903 4 C s 118 -6.480551 5 C s 227 5.787826 9 C px 173 5.655395 7 C px 178 -5.415546 7 C py 231 4.458746 9 C px Vector 177 Occ=0.000000D+00 E= 1.162778D+00 MO Center= -5.6D-02, 3.2D-02, -1.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.947278 13 C s 227 7.031811 9 C px 172 -5.982876 7 C s 118 4.147951 5 C s 229 3.967753 9 C pz 336 3.839360 13 C py 173 3.670084 7 C px 174 -3.638915 7 C py 145 -2.978139 6 C s 228 2.767057 9 C py Vector 178 Occ=0.000000D+00 E= 1.188921D+00 MO Center= -1.9D-01, 4.2D-01, -1.3D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 13.345361 9 C s 172 -11.216099 7 C s 334 -5.736215 13 C s 173 4.936112 7 C px 227 4.851109 9 C px 95 -4.550453 4 C s 91 4.527213 4 C s 335 -4.333256 13 C px 149 3.229962 6 C s 254 -2.855745 10 N px Vector 179 Occ=0.000000D+00 E= 1.204997D+00 MO Center= -2.3D-01, -6.4D-02, -4.3D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.199271 6 C s 311 -4.192416 12 O s 91 3.322605 4 C s 336 3.285312 13 C py 253 3.104162 10 N s 92 -2.842461 4 C px 334 -2.840296 13 C s 307 -2.394085 12 O s 93 2.226530 4 C py 257 2.217645 10 N s Vector 180 Occ=0.000000D+00 E= 1.211517D+00 MO Center= 2.8D-01, 3.0D-01, 1.6D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 13.296866 5 C s 145 -12.552206 6 C s 172 6.073781 7 C s 120 5.298643 5 C py 146 5.311719 6 C px 91 -4.648306 4 C s 92 -4.494746 4 C px 226 -3.889508 9 C s 253 3.849007 10 N s 41 -3.481087 2 N s Vector 181 Occ=0.000000D+00 E= 1.224569D+00 MO Center= -6.0D-01, -1.5D-01, 2.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.823139 5 C s 91 -4.315446 4 C s 37 4.119735 2 N s 253 -3.062081 10 N s 311 2.993427 12 O s 340 -2.510490 13 C py 14 -2.140457 1 O s 257 -2.091344 10 N s 39 -1.925676 2 N py 255 -1.833447 10 N py Vector 182 Occ=0.000000D+00 E= 1.227367D+00 MO Center= -9.1D-02, -1.2D+00, -2.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -19.569421 6 C s 95 18.200297 4 C s 118 8.455416 5 C s 41 -7.200674 2 N s 91 -7.195670 4 C s 145 -5.543763 6 C s 177 5.210386 7 C px 226 5.182872 9 C s 68 4.878299 3 O s 178 -4.779380 7 C py Vector 183 Occ=0.000000D+00 E= 1.236641D+00 MO Center= -1.2D-01, 2.3D-01, 2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.691814 7 C s 149 6.943749 6 C s 95 -6.590481 4 C s 226 -4.124009 9 C s 118 3.907194 5 C s 145 -3.634913 6 C s 334 -3.464855 13 C s 340 -3.076397 13 C py 178 3.050718 7 C py 311 2.437183 12 O s Vector 184 Occ=0.000000D+00 E= 1.243311D+00 MO Center= 5.3D-01, 4.9D-01, 5.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.069218 6 C s 95 -4.418349 4 C s 178 3.485403 7 C py 311 3.445024 12 O s 203 -3.368057 8 O s 173 3.223194 7 C px 145 -3.177707 6 C s 172 3.179445 7 C s 179 3.099402 7 C pz 227 2.973840 9 C px Vector 185 Occ=0.000000D+00 E= 1.253379D+00 MO Center= -3.7D-01, -9.2D-01, -1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.234011 5 C s 145 -8.491778 6 C s 91 -6.913124 4 C s 174 -3.809110 7 C py 334 3.743863 13 C s 146 3.380140 6 C px 37 3.306989 2 N s 257 -2.993654 10 N s 228 2.924892 9 C py 232 2.580145 9 C py Vector 186 Occ=0.000000D+00 E= 1.255060D+00 MO Center= -4.1D-01, -8.5D-01, -2.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 11.049023 5 C s 145 -9.851442 6 C s 91 -8.743185 4 C s 120 4.378836 5 C py 334 4.124828 13 C s 146 3.934828 6 C px 93 -3.823399 4 C py 68 -3.777151 3 O s 340 -3.070309 13 C py 92 -2.852954 4 C px Vector 187 Occ=0.000000D+00 E= 1.255952D+00 MO Center= 2.6D-01, 5.1D-01, 1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 15.538982 6 C s 95 -13.650018 4 C s 172 7.780151 7 C s 178 7.046769 7 C py 232 -6.222874 9 C py 334 5.359398 13 C s 145 -5.308807 6 C s 365 -4.434015 14 O s 231 -4.259895 9 C px 123 -3.766984 5 C px Vector 188 Occ=0.000000D+00 E= 1.263987D+00 MO Center= -2.1D-01, -2.8D-01, -3.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 4.958053 9 C s 173 4.014800 7 C px 257 3.711721 10 N s 177 3.104256 7 C px 37 -2.742837 2 N s 68 -2.671083 3 O s 149 -2.682987 6 C s 203 -2.594148 8 O s 14 2.502257 1 O s 227 2.504404 9 C px Vector 189 Occ=0.000000D+00 E= 1.273395D+00 MO Center= 4.9D-01, 6.1D-01, 8.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 13.996024 6 C s 95 -12.320572 4 C s 145 -6.249760 6 C s 231 -4.758175 9 C px 334 4.011605 13 C s 177 -3.787975 7 C px 124 -3.667761 5 C py 365 -3.624225 14 O s 118 3.576705 5 C s 203 3.204451 8 O s Vector 190 Occ=0.000000D+00 E= 1.276733D+00 MO Center= 7.2D-01, -4.3D-03, 3.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.819966 6 C s 91 -7.054945 4 C s 119 -5.854484 5 C px 14 -5.760545 1 O s 92 -5.048386 4 C px 203 -4.146823 8 O s 147 -3.807468 6 C py 174 3.759376 7 C py 120 -3.690795 5 C py 146 -3.573897 6 C px Vector 191 Occ=0.000000D+00 E= 1.289448D+00 MO Center= -3.4D-01, 1.8D-01, -2.0D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -18.966464 6 C s 95 18.231667 4 C s 145 6.901555 6 C s 178 -5.847434 7 C py 284 5.856974 11 O s 257 -5.508724 10 N s 340 5.337426 13 C py 231 4.222551 9 C px 230 3.833082 9 C s 177 3.799569 7 C px Vector 192 Occ=0.000000D+00 E= 1.305283D+00 MO Center= -3.9D-01, 1.6D-01, -5.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -16.998836 6 C s 95 15.963550 4 C s 226 -8.663160 9 C s 173 -6.040172 7 C px 172 5.610182 7 C s 284 -5.613115 11 O s 340 4.980879 13 C py 231 4.662536 9 C px 178 -4.408942 7 C py 227 -4.097052 9 C px Vector 193 Occ=0.000000D+00 E= 1.312191D+00 MO Center= -3.3D-01, -7.2D-01, -3.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 11.726360 4 C s 149 -11.226183 6 C s 118 6.735241 5 C s 68 -6.311312 3 O s 172 5.565841 7 C s 91 -4.853146 4 C s 226 -4.582886 9 C s 42 -4.546109 2 N px 227 -3.889034 9 C px 173 -3.642024 7 C px Vector 194 Occ=0.000000D+00 E= 1.313792D+00 MO Center= -5.1D-01, -5.4D-02, 6.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.611449 6 C s 118 -6.916542 5 C s 172 -6.512011 7 C s 257 6.236278 10 N s 120 -4.409025 5 C py 91 3.999328 4 C s 146 -3.822279 6 C px 95 -3.337086 4 C s 93 3.175924 4 C py 259 2.877143 10 N py Vector 195 Occ=0.000000D+00 E= 1.321608D+00 MO Center= -2.9D-02, 8.8D-01, 5.4D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -9.487368 12 O s 284 8.933340 11 O s 334 -6.525532 13 C s 172 5.960846 7 C s 365 5.904603 14 O s 258 5.718448 10 N px 260 4.933532 10 N pz 254 4.875655 10 N px 256 4.746154 10 N pz 307 -3.907083 12 O s Vector 196 Occ=0.000000D+00 E= 1.328733D+00 MO Center= -1.6D-01, 1.1D-01, -4.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 16.259115 6 C s 95 -14.723192 4 C s 257 5.697030 10 N s 311 -5.011470 12 O s 178 4.468438 7 C py 227 -4.366288 9 C px 147 4.302065 6 C py 177 -4.039849 7 C px 232 -3.863341 9 C py 173 -3.700739 7 C px Vector 197 Occ=0.000000D+00 E= 1.338706D+00 MO Center= -3.3D-01, -7.4D-01, -4.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.787006 1 O s 118 -8.401237 5 C s 68 -7.673955 3 O s 42 -6.702494 2 N px 226 -6.207193 9 C s 334 6.093225 13 C s 92 6.030737 4 C px 38 -5.679711 2 N px 311 -4.818315 12 O s 43 4.742045 2 N py Vector 198 Occ=0.000000D+00 E= 1.345328D+00 MO Center= 1.4D-01, 8.6D-02, -1.2D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.534184 13 C s 118 -6.425296 5 C s 228 5.008501 9 C py 41 4.405198 2 N s 149 -4.012077 6 C s 174 -3.924031 7 C py 147 -3.895116 6 C py 92 3.841023 4 C px 253 -3.841342 10 N s 97 3.513503 4 C py Vector 199 Occ=0.000000D+00 E= 1.361167D+00 MO Center= -5.4D-01, -1.5D-01, -1.2D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -14.181475 6 C s 95 13.382193 4 C s 172 -6.779292 7 C s 118 -6.324855 5 C s 226 5.651597 9 C s 232 5.666780 9 C py 14 5.323359 1 O s 178 -5.145543 7 C py 257 -4.785224 10 N s 145 4.484668 6 C s Vector 200 Occ=0.000000D+00 E= 1.362238D+00 MO Center= 2.9D-01, -2.8D-01, -8.5D-03, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 14.163913 7 C s 227 -8.370439 9 C px 226 -6.573952 9 C s 145 -6.181670 6 C s 334 -5.049310 13 C s 173 -4.770270 7 C px 174 -3.787961 7 C py 203 3.143215 8 O s 147 -2.996488 6 C py 146 2.950251 6 C px Vector 201 Occ=0.000000D+00 E= 1.379768D+00 MO Center= 4.2D-01, 1.0D-01, 1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 11.319509 5 C s 145 -9.412152 6 C s 172 8.476937 7 C s 92 -5.380084 4 C px 226 -5.123894 9 C s 14 -4.797689 1 O s 146 4.188352 6 C px 120 4.139566 5 C py 227 -3.552528 9 C px 311 -3.535177 12 O s Vector 202 Occ=0.000000D+00 E= 1.396800D+00 MO Center= -1.0D-02, -3.8D-01, -1.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 13.745926 6 C s 118 -10.849664 5 C s 37 8.301587 2 N s 120 -6.745773 5 C py 93 5.756931 4 C py 334 -5.204725 13 C s 146 -5.035192 6 C px 92 4.699235 4 C px 41 4.154548 2 N s 174 3.596931 7 C py Vector 203 Occ=0.000000D+00 E= 1.401006D+00 MO Center= -5.6D-01, -9.0D-02, -4.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 10.569562 7 C s 227 -9.251179 9 C px 149 7.345662 6 C s 41 -7.056933 2 N s 68 5.998867 3 O s 95 -5.956473 4 C s 145 -5.827085 6 C s 311 -4.889877 12 O s 336 -4.827026 13 C py 173 -4.775773 7 C px Vector 204 Occ=0.000000D+00 E= 1.412248D+00 MO Center= 7.2D-01, -1.4D-01, 7.3D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -6.922436 13 C s 91 6.405931 4 C s 93 4.615903 4 C py 145 -4.565234 6 C s 147 4.241628 6 C py 284 3.950842 11 O s 119 3.822272 5 C px 14 -3.543296 1 O s 118 3.337852 5 C s 253 -3.348032 10 N s Vector 205 Occ=0.000000D+00 E= 1.420505D+00 MO Center= 6.6D-02, 1.4D-01, 3.3D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 4.895893 10 N s 340 -3.806024 13 C py 365 3.623075 14 O s 41 -3.560507 2 N s 147 -2.925845 6 C py 231 2.614455 9 C px 311 -2.338869 12 O s 254 2.313120 10 N px 119 -2.273033 5 C px 95 -2.115062 4 C s Vector 206 Occ=0.000000D+00 E= 1.432407D+00 MO Center= 3.1D-01, 3.7D-01, 2.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.709536 13 C s 14 7.050925 1 O s 172 -5.559183 7 C s 68 -5.482721 3 O s 93 -5.226160 4 C py 42 -5.097386 2 N px 340 4.808154 13 C py 147 4.576571 6 C py 43 4.313117 2 N py 92 4.126613 4 C px Vector 207 Occ=0.000000D+00 E= 1.445750D+00 MO Center= 5.0D-02, 7.0D-01, 1.9D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.250775 13 C s 226 -7.481703 9 C s 91 -7.189898 4 C s 228 6.525246 9 C py 172 5.474081 7 C s 335 4.982570 13 C px 253 -4.306663 10 N s 257 -3.532650 10 N s 118 3.400990 5 C s 174 -3.355270 7 C py Vector 208 Occ=0.000000D+00 E= 1.462294D+00 MO Center= 1.8D-01, -7.1D-01, -2.4D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 8.813218 5 C s 147 5.867205 6 C py 173 -4.901656 7 C px 226 -4.829972 9 C s 174 3.598427 7 C py 120 3.352534 5 C py 257 3.314842 10 N s 41 -3.165188 2 N s 95 2.942417 4 C s 92 -2.836429 4 C px Vector 209 Occ=0.000000D+00 E= 1.473946D+00 MO Center= 2.7D-01, -5.4D-01, 2.7D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.416731 3 O s 92 -8.047854 4 C px 95 -7.283808 4 C s 149 7.120539 6 C s 14 -7.022181 1 O s 42 6.738212 2 N px 118 6.710720 5 C s 336 6.476791 13 C py 227 6.064902 9 C px 119 -5.965006 5 C px Vector 210 Occ=0.000000D+00 E= 1.487056D+00 MO Center= 6.5D-01, -4.5D-01, 7.8D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 14.442072 4 C s 119 12.548700 5 C px 172 -12.189296 7 C s 147 11.269560 6 C py 92 9.375267 4 C px 118 -7.972138 5 C s 174 7.656521 7 C py 145 7.490893 6 C s 173 -5.722602 7 C px 95 4.546164 4 C s Vector 211 Occ=0.000000D+00 E= 1.501579D+00 MO Center= 1.0D-01, -6.6D-01, -2.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 19.739692 13 C s 93 -10.015204 4 C py 92 9.278349 4 C px 145 -7.553168 6 C s 95 6.777668 4 C s 149 -6.098744 6 C s 227 5.953826 9 C px 172 -5.815312 7 C s 91 -5.513338 4 C s 38 -4.792241 2 N px Vector 212 Occ=0.000000D+00 E= 1.503954D+00 MO Center= 2.0D-01, -4.0D-01, -2.6D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -9.785414 6 C s 95 9.498472 4 C s 91 -7.035458 4 C s 334 6.768375 13 C s 93 -4.295102 4 C py 226 3.762414 9 C s 177 3.685467 7 C px 257 -3.460881 10 N s 172 -3.278501 7 C s 341 3.057472 13 C pz Vector 213 Occ=0.000000D+00 E= 1.522106D+00 MO Center= 3.6D-01, -2.4D-01, 2.1D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 14.025885 9 C s 173 8.445212 7 C px 147 -7.127635 6 C py 334 -5.635657 13 C s 118 -5.515963 5 C s 93 5.411311 4 C py 120 -4.976723 5 C py 145 4.827372 6 C s 119 -4.783456 5 C px 172 -4.695555 7 C s Vector 214 Occ=0.000000D+00 E= 1.528252D+00 MO Center= 2.2D-01, -1.5D-01, 1.3D-04, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.520178 9 C s 41 7.086552 2 N s 284 6.626133 11 O s 68 -6.184550 3 O s 336 -5.852245 13 C py 91 -5.135086 4 C s 337 -4.045345 13 C pz 334 -4.015409 13 C s 257 -3.974736 10 N s 258 3.784998 10 N px Vector 215 Occ=0.000000D+00 E= 1.542837D+00 MO Center= -5.3D-01, 7.4D-01, -2.7D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 9.994496 13 C s 149 7.969325 6 C s 95 -6.541149 4 C s 145 -5.161802 6 C s 231 -3.999686 9 C px 93 -3.880554 4 C py 257 -3.702003 10 N s 421 3.615805 19 H s 226 -3.159581 9 C s 91 -3.051546 4 C s Vector 216 Occ=0.000000D+00 E= 1.546969D+00 MO Center= 8.7D-01, -5.5D-01, 1.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 10.427916 4 C s 172 -10.026855 7 C s 145 8.520807 6 C s 118 -7.639275 5 C s 119 6.307717 5 C px 146 -4.928166 6 C px 149 -4.513527 6 C s 381 -4.401055 15 H s 147 4.230890 6 C py 174 4.097351 7 C py Vector 217 Occ=0.000000D+00 E= 1.552156D+00 MO Center= 4.3D-01, -1.6D-01, 1.6D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.927491 9 C s 149 8.754794 6 C s 95 -8.217913 4 C s 334 -8.240335 13 C s 173 7.011915 7 C px 91 6.779495 4 C s 227 6.630375 9 C px 93 5.394032 4 C py 118 -5.403485 5 C s 337 -5.021635 13 C pz Vector 218 Occ=0.000000D+00 E= 1.572254D+00 MO Center= -2.0D-01, -2.2D-01, -2.2D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 11.911175 9 C s 172 -10.594733 7 C s 118 -9.403372 5 C s 173 8.278818 7 C px 227 7.488699 9 C px 92 4.039421 4 C px 145 3.319709 6 C s 120 -3.013891 5 C py 334 2.924261 13 C s 147 -2.899593 6 C py Vector 219 Occ=0.000000D+00 E= 1.590612D+00 MO Center= 1.0D+00, -2.4D-02, 2.9D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.703060 13 C s 118 -6.158548 5 C s 91 5.520374 4 C s 150 -5.417758 6 C px 227 5.169746 9 C px 95 -4.283574 4 C s 226 -4.269950 9 C s 68 3.673565 3 O s 173 3.620541 7 C px 119 3.391267 5 C px Vector 220 Occ=0.000000D+00 E= 1.607582D+00 MO Center= 8.7D-01, 9.4D-01, 5.1D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 8.818920 9 C px 334 8.061276 13 C s 173 5.284685 7 C px 336 4.887256 13 C py 95 4.276928 4 C s 149 -4.043153 6 C s 145 -3.677494 6 C s 229 3.582203 9 C pz 172 -3.478158 7 C s 174 -3.408005 7 C py Vector 221 Occ=0.000000D+00 E= 1.610470D+00 MO Center= -4.2D-01, 4.8D-01, -2.5D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 13.176210 4 C s 145 7.445268 6 C s 118 -7.179927 5 C s 334 -6.330185 13 C s 172 -5.521431 7 C s 336 4.308868 13 C py 119 4.090111 5 C px 284 2.969835 11 O s 41 -2.837333 2 N s 174 2.788842 7 C py Vector 222 Occ=0.000000D+00 E= 1.636753D+00 MO Center= 7.7D-02, -1.6D-01, 8.8D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 9.078800 7 C s 226 -8.206340 9 C s 334 6.685033 13 C s 149 6.460315 6 C s 118 4.643362 5 C s 95 -4.481162 4 C s 411 -3.969579 18 H s 146 3.430035 6 C px 145 -3.317355 6 C s 173 -3.171061 7 C px Vector 223 Occ=0.000000D+00 E= 1.650311D+00 MO Center= 4.6D-01, -1.7D-01, -8.0D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 5.196520 13 C s 284 -4.696990 11 O s 145 -4.414209 6 C s 150 4.120487 6 C px 258 -3.825463 10 N px 68 -3.465957 3 O s 257 3.358765 10 N s 177 -3.310683 7 C px 227 3.191510 9 C px 42 -3.124077 2 N px Vector 224 Occ=0.000000D+00 E= 1.679891D+00 MO Center= 1.8D-01, -4.4D-01, -2.5D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.349499 6 C s 95 -4.476009 4 C s 365 -3.709791 14 O s 91 -2.992588 4 C s 177 -2.897182 7 C px 336 -2.705691 13 C py 150 2.637358 6 C px 226 2.588252 9 C s 391 -2.488594 16 H s 257 -2.395372 10 N s Vector 225 Occ=0.000000D+00 E= 1.692880D+00 MO Center= -9.9D-02, 7.7D-02, -1.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.457160 4 C s 226 3.938253 9 C s 361 -2.832096 14 O s 172 -2.472313 7 C s 334 -2.120078 13 C s 118 -1.815204 5 C s 336 1.803369 13 C py 173 1.791874 7 C px 340 -1.520211 13 C py 124 -1.484561 5 C py Vector 226 Occ=0.000000D+00 E= 1.719897D+00 MO Center= -2.2D-01, -1.0D+00, -2.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.707164 7 C s 226 -4.467241 9 C s 149 3.816646 6 C s 68 -3.129262 3 O s 123 -2.913914 5 C px 118 -2.857505 5 C s 381 2.828766 15 H s 95 -2.648384 4 C s 335 -2.598497 13 C px 340 2.539013 13 C py Vector 227 Occ=0.000000D+00 E= 1.730074D+00 MO Center= 1.2D-01, 8.7D-01, 1.9D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 10.230206 10 N s 91 6.997606 4 C s 172 -5.758575 7 C s 336 5.137351 13 C py 253 4.938523 10 N s 284 -4.645842 11 O s 227 4.250349 9 C px 334 -3.729639 13 C s 232 -3.639945 9 C py 231 3.413862 9 C px Vector 228 Occ=0.000000D+00 E= 1.742484D+00 MO Center= -1.2D-01, 2.0D-01, 1.4D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.500380 6 C s 91 6.410475 4 C s 95 -6.432736 4 C s 172 -5.630105 7 C s 145 5.009234 6 C s 335 -4.297680 13 C px 411 -4.262990 18 H s 410 -3.352031 18 H s 233 -3.208914 9 C pz 150 -3.098084 6 C px Vector 229 Occ=0.000000D+00 E= 1.754113D+00 MO Center= 1.5D-01, -3.2D-01, 8.9D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.001170 6 C s 257 -5.183078 10 N s 95 -4.924390 4 C s 68 -4.091337 3 O s 311 3.507238 12 O s 41 3.360438 2 N s 226 3.334560 9 C s 253 -3.296147 10 N s 124 -2.973424 5 C py 120 -2.921299 5 C py Vector 230 Occ=0.000000D+00 E= 1.783590D+00 MO Center= -3.0D-01, 2.2D-02, 2.1D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 4.242080 2 N s 118 -3.995258 5 C s 149 3.307926 6 C s 257 3.005013 10 N s 95 -2.985009 4 C s 92 2.719634 4 C px 311 -2.434745 12 O s 93 2.229745 4 C py 41 2.142378 2 N s 336 -1.969004 13 C py Vector 231 Occ=0.000000D+00 E= 1.793337D+00 MO Center= -2.3D-01, -6.1D-01, -2.9D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 5.474715 2 N s 334 -4.928233 13 C s 93 4.781237 4 C py 284 3.525876 11 O s 41 3.275623 2 N s 335 -2.897785 13 C px 92 2.751878 4 C px 120 -2.520094 5 C py 14 -2.439588 1 O s 172 2.344813 7 C s Vector 232 Occ=0.000000D+00 E= 1.804094D+00 MO Center= -1.2D-01, 6.0D-01, 2.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 11.019458 4 C s 257 8.914914 10 N s 334 -7.500941 13 C s 311 -5.429130 12 O s 118 -4.649725 5 C s 228 -4.612410 9 C py 199 -4.189672 8 O s 174 3.992127 7 C py 150 -3.874193 6 C px 146 -3.667595 6 C px Vector 233 Occ=0.000000D+00 E= 1.815212D+00 MO Center= -1.8D-01, -1.3D-01, 9.2D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 13.883393 9 C s 41 10.397774 2 N s 95 -8.842451 4 C s 172 -8.273143 7 C s 149 8.033217 6 C s 257 5.708602 10 N s 311 -5.327633 12 O s 253 -4.619011 10 N s 334 -4.577720 13 C s 173 4.248681 7 C px Vector 234 Occ=0.000000D+00 E= 1.827574D+00 MO Center= -7.8D-01, -1.6D+00, -4.5D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 15.485799 2 N s 226 -9.331135 9 C s 14 -7.592818 1 O s 95 -5.874127 4 C s 68 -5.736624 3 O s 97 5.654195 4 C py 149 5.432195 6 C s 172 4.495860 7 C s 253 4.510534 10 N s 145 -4.087055 6 C s Vector 235 Occ=0.000000D+00 E= 1.841781D+00 MO Center= -1.0D-01, 9.3D-01, 3.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 13.127266 4 C s 257 -11.195152 10 N s 118 -10.024820 5 C s 334 -9.330342 13 C s 284 8.158721 11 O s 145 6.975503 6 C s 146 -5.152318 6 C px 172 -5.152606 7 C s 253 4.959466 10 N s 226 4.915787 9 C s Vector 236 Occ=0.000000D+00 E= 1.854868D+00 MO Center= 8.4D-01, -5.3D-02, 2.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 17.024938 5 C s 145 -14.810867 6 C s 91 -12.137647 4 C s 172 9.900068 7 C s 37 4.277562 2 N s 95 -3.782681 4 C s 93 3.433091 4 C py 149 3.411179 6 C s 257 -3.373446 10 N s 199 -3.263312 8 O s Vector 237 Occ=0.000000D+00 E= 1.862571D+00 MO Center= -3.9D-01, 1.3D-01, 7.6D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -8.324259 10 N s 91 7.791549 4 C s 118 -7.271810 5 C s 227 -6.533586 9 C px 253 -5.683174 10 N s 226 5.633796 9 C s 14 -4.732239 1 O s 145 4.323778 6 C s 173 -4.284535 7 C px 255 3.929836 10 N py Vector 238 Occ=0.000000D+00 E= 1.874737D+00 MO Center= -2.1D-01, -3.6D-01, -1.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.919943 4 C s 149 -6.757785 6 C s 227 5.280226 9 C px 311 -5.166143 12 O s 172 -4.810114 7 C s 173 4.601638 7 C px 93 4.345987 4 C py 336 4.325497 13 C py 119 -3.704675 5 C px 92 -3.540041 4 C px Vector 239 Occ=0.000000D+00 E= 1.882433D+00 MO Center= 2.0D-01, 9.4D-01, 2.7D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 4.641365 12 O s 41 4.574416 2 N s 284 -3.760359 11 O s 91 -3.229785 4 C s 257 -3.143804 10 N s 390 -3.060232 16 H s 227 -2.491351 9 C px 258 -2.497659 10 N px 341 -2.363850 13 C pz 173 -2.253994 7 C px Vector 240 Occ=0.000000D+00 E= 1.927192D+00 MO Center= -6.0D-01, -1.6D+00, -5.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -9.430745 3 O s 14 8.990507 1 O s 42 -6.974246 2 N px 43 4.830142 2 N py 284 -3.594164 11 O s 311 3.297732 12 O s 64 3.203587 3 O s 10 -3.068950 1 O s 145 -2.712429 6 C s 172 2.524629 7 C s Vector 241 Occ=0.000000D+00 E= 1.942509D+00 MO Center= -1.9D-01, -1.4D-01, 9.5D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 12.557957 6 C s 118 -9.247290 5 C s 149 -8.067750 6 C s 95 7.698518 4 C s 91 6.507984 4 C s 68 -6.379241 3 O s 334 -6.402609 13 C s 257 6.333051 10 N s 311 -5.530602 12 O s 14 5.392776 1 O s Vector 242 Occ=0.000000D+00 E= 1.952104D+00 MO Center= 2.1D-01, 3.7D-01, 3.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 19.757561 6 C s 118 -17.280033 5 C s 334 -9.869920 13 C s 311 9.531367 12 O s 172 -9.217944 7 C s 41 7.971770 2 N s 93 7.632417 4 C py 284 -7.139183 11 O s 120 -7.067588 5 C py 91 6.894091 4 C s Vector 243 Occ=0.000000D+00 E= 1.970264D+00 MO Center= -2.0D-01, 1.6D-01, 5.6D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 9.663203 7 C s 118 9.348599 5 C s 145 -9.102790 6 C s 226 -8.692737 9 C s 93 -4.625549 4 C py 14 -4.012451 1 O s 254 3.921258 10 N px 146 3.789770 6 C px 253 3.672254 10 N s 284 -3.526373 11 O s Vector 244 Occ=0.000000D+00 E= 1.991599D+00 MO Center= 4.2D-01, -7.3D-02, -8.0D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 10.485971 5 C s 334 -7.272556 13 C s 226 5.228490 9 C s 145 -4.570068 6 C s 92 -4.244463 4 C px 149 4.054289 6 C s 257 -3.818593 10 N s 380 -3.614792 15 H s 93 3.486412 4 C py 37 3.159660 2 N s Vector 245 Occ=0.000000D+00 E= 1.992851D+00 MO Center= 4.5D-01, 1.2D+00, 6.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.407325 6 C s 255 3.221968 10 N py 228 3.066916 9 C py 254 -2.643908 10 N px 227 -2.546407 9 C px 91 -2.532823 4 C s 37 2.300671 2 N s 253 -2.270299 10 N s 334 2.165890 13 C s 173 -1.362002 7 C px Vector 246 Occ=0.000000D+00 E= 2.014371D+00 MO Center= -5.5D-01, -7.4D-01, -5.5D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.528381 13 C s 228 4.713858 9 C py 118 -3.914700 5 C s 229 3.662031 9 C pz 38 -3.604398 2 N px 336 3.593532 13 C py 226 -2.778438 9 C s 365 2.762346 14 O s 64 -2.325045 3 O s 10 2.200008 1 O s Vector 247 Occ=0.000000D+00 E= 2.029441D+00 MO Center= -3.7D-02, -1.4D-01, -1.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.894938 13 C s 118 5.985518 5 C s 172 -3.966383 7 C s 91 -3.747479 4 C s 41 3.559598 2 N s 227 3.396223 9 C px 14 -3.058055 1 O s 93 -2.896807 4 C py 226 -2.713385 9 C s 228 2.398453 9 C py Vector 248 Occ=0.000000D+00 E= 2.059856D+00 MO Center= -2.3D-01, 1.2D+00, 4.1D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 11.042811 7 C s 227 -9.040635 9 C px 37 4.821145 2 N s 173 -4.709937 7 C px 255 4.280031 10 N py 256 4.255233 10 N pz 92 4.227693 4 C px 307 -3.808442 12 O s 334 -3.504742 13 C s 93 3.266632 4 C py Vector 249 Occ=0.000000D+00 E= 2.076380D+00 MO Center= -3.5D-01, -6.3D-02, -4.7D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.897471 6 C s 226 8.149818 9 C s 172 -6.355392 7 C s 228 -5.904165 9 C py 174 5.471253 7 C py 334 -5.249883 13 C s 336 -5.200066 13 C py 91 -4.963882 4 C s 229 -3.463421 9 C pz 337 -3.479743 13 C pz Vector 250 Occ=0.000000D+00 E= 2.097721D+00 MO Center= -5.1D-01, -8.2D-01, -3.8D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 10.495069 7 C s 336 9.212605 13 C py 92 -8.453899 4 C px 93 8.444618 4 C py 226 -8.229288 9 C s 145 -8.106873 6 C s 118 7.635547 5 C s 38 6.009691 2 N px 174 -5.460118 7 C py 119 -4.502578 5 C px Vector 251 Occ=0.000000D+00 E= 2.122883D+00 MO Center= 5.9D-02, 5.8D-01, 3.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.185008 7 C s 253 -3.496077 10 N s 91 -3.350003 4 C s 145 -3.356093 6 C s 336 -3.180645 13 C py 226 3.025753 9 C s 149 -2.744543 6 C s 257 2.484899 10 N s 228 2.459827 9 C py 95 2.428146 4 C s Vector 252 Occ=0.000000D+00 E= 2.139611D+00 MO Center= 1.4D-01, 4.2D-01, -1.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 5.936742 13 C s 95 5.011846 4 C s 149 -4.822448 6 C s 118 -3.271854 5 C s 92 2.676161 4 C px 91 -2.317543 4 C s 226 -2.247325 9 C s 257 -2.203149 10 N s 232 2.178346 9 C py 256 -1.811635 10 N pz Vector 253 Occ=0.000000D+00 E= 2.159688D+00 MO Center= 2.1D-02, -5.9D-01, -1.6D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 10.962545 7 C s 37 -7.920712 2 N s 227 -7.802309 9 C px 145 -6.524883 6 C s 118 6.006670 5 C s 226 -5.301474 9 C s 173 -5.060854 7 C px 334 -4.396964 13 C s 92 -3.779920 4 C px 149 3.635914 6 C s Vector 254 Occ=0.000000D+00 E= 2.171079D+00 MO Center= -2.0D-01, 3.7D-01, 2.6D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 5.402119 10 N s 118 -3.665333 5 C s 37 3.449835 2 N s 145 3.069852 6 C s 172 -2.516867 7 C s 226 -2.078920 9 C s 390 2.033285 16 H s 146 -1.974065 6 C px 120 -1.913638 5 C py 380 -1.802093 15 H s Vector 255 Occ=0.000000D+00 E= 2.177186D+00 MO Center= 2.5D-01, -5.1D-02, -1.7D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -5.208482 9 C s 334 4.866036 13 C s 92 4.806247 4 C px 253 3.178328 10 N s 119 2.942214 5 C px 145 -2.660350 6 C s 336 -2.517228 13 C py 39 2.444784 2 N py 173 -2.132657 7 C px 172 2.077569 7 C s Vector 256 Occ=0.000000D+00 E= 2.188826D+00 MO Center= 3.6D-01, 1.3D-01, 2.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 8.618770 9 C s 118 -7.208924 5 C s 253 -6.979998 10 N s 92 6.092447 4 C px 145 4.501928 6 C s 227 -4.521387 9 C px 334 -4.373183 13 C s 37 4.004669 2 N s 39 3.598589 2 N py 119 3.413328 5 C px Vector 257 Occ=0.000000D+00 E= 2.245710D+00 MO Center= -4.6D-01, -6.0D-01, -4.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.977919 4 C s 336 5.483558 13 C py 37 -5.218648 2 N s 149 3.373965 6 C s 172 -3.333369 7 C s 380 -3.161562 15 H s 95 -3.001658 4 C s 390 2.484809 16 H s 131 -2.349788 5 C d -2 227 2.347976 9 C px Vector 258 Occ=0.000000D+00 E= 2.272769D+00 MO Center= -8.0D-01, -1.8D+00, -6.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.464208 9 C s 334 -2.602528 13 C s 149 2.226629 6 C s 118 2.166604 5 C s 253 -2.008696 10 N s 95 -1.899072 4 C s 91 -1.682640 4 C s 92 -1.345785 4 C px 119 -1.221522 5 C px 390 1.058085 16 H s Vector 259 Occ=0.000000D+00 E= 2.307769D+00 MO Center= -6.1D-02, 5.2D-01, 5.3D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 -5.861669 7 C s 145 5.450927 6 C s 334 -5.000625 13 C s 91 4.711179 4 C s 228 -4.616488 9 C py 149 -4.552200 6 C s 95 3.994612 4 C s 253 3.915458 10 N s 174 3.641190 7 C py 336 2.896635 13 C py Vector 260 Occ=0.000000D+00 E= 2.329731D+00 MO Center= -4.3D-01, 1.1D+00, -9.6D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.932707 6 C s 118 -1.804741 5 C s 336 -1.673994 13 C py 95 -1.658183 4 C s 334 1.532698 13 C s 363 1.485183 14 O py 174 -1.365987 7 C py 226 1.359987 9 C s 227 1.322448 9 C px 41 1.294386 2 N s Vector 261 Occ=0.000000D+00 E= 2.371444D+00 MO Center= -3.4D-01, 3.7D-02, -4.7D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.280626 7 C s 145 -4.425429 6 C s 149 4.118068 6 C s 95 -3.330719 4 C s 227 -3.259181 9 C px 228 3.081717 9 C py 253 -2.918098 10 N s 226 -2.747953 9 C s 118 2.714763 5 C s 334 2.648774 13 C s Vector 262 Occ=0.000000D+00 E= 2.417993D+00 MO Center= -8.7D-01, -1.2D-01, -3.0D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.863361 13 C s 361 -3.409198 14 O s 91 -3.186439 4 C s 227 -2.922844 9 C px 172 2.779604 7 C s 118 2.494837 5 C s 173 -2.445649 7 C px 226 -2.158378 9 C s 149 2.096468 6 C s 253 -1.890955 10 N s Vector 263 Occ=0.000000D+00 E= 2.441590D+00 MO Center= 7.2D-01, 4.4D-01, 1.6D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.342790 13 C s 199 8.312524 8 O s 226 -6.619986 9 C s 91 -6.063036 4 C s 400 -5.981604 17 H s 118 4.924386 5 C s 390 -3.876657 16 H s 228 3.555225 9 C py 380 3.182052 15 H s 162 2.891227 6 C d 2 Vector 264 Occ=0.000000D+00 E= 2.480199D+00 MO Center= -2.8D-01, 4.8D-01, 5.6D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 400 -2.458544 17 H s 226 -2.395364 9 C s 334 2.330071 13 C s 149 2.247763 6 C s 95 -1.805561 4 C s 199 1.672529 8 O s 200 1.421628 8 O px 178 1.344363 7 C py 232 -1.323130 9 C py 172 1.201219 7 C s Vector 265 Occ=0.000000D+00 E= 2.514817D+00 MO Center= -3.9D-02, 3.4D-01, -5.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 361 -6.961236 14 O s 172 6.333138 7 C s 199 -6.007780 8 O s 149 5.223243 6 C s 337 -4.335046 13 C pz 95 -3.923608 4 C s 420 3.900757 19 H s 227 -3.192070 9 C px 174 2.749032 7 C py 364 -2.728817 14 O pz Vector 266 Occ=0.000000D+00 E= 2.544293D+00 MO Center= 1.4D+00, 1.3D+00, 7.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 -6.138961 8 O s 172 5.635737 7 C s 203 -4.992264 8 O s 95 -4.317331 4 C s 149 4.311083 6 C s 174 3.420593 7 C py 178 3.324179 7 C py 361 3.321672 14 O s 173 3.147955 7 C px 201 3.019297 8 O py Vector 267 Occ=0.000000D+00 E= 2.562887D+00 MO Center= -4.8D-01, 3.7D-01, -1.0D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.335957 6 C s 95 -7.562962 4 C s 336 6.413547 13 C py 420 -6.140593 19 H s 226 -5.977944 9 C s 172 4.450433 7 C s 92 -4.157735 4 C px 93 3.776264 4 C py 365 -3.595927 14 O s 118 3.405010 5 C s Vector 268 Occ=0.000000D+00 E= 2.589789D+00 MO Center= 6.0D-01, 8.2D-01, 2.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.468215 7 C s 91 -7.202078 4 C s 226 -6.614424 9 C s 334 6.263705 13 C s 199 -4.221003 8 O s 400 4.044799 17 H s 390 -2.932705 16 H s 145 -2.731982 6 C s 162 2.544161 6 C d 2 185 -2.550640 7 C d -2 Vector 269 Occ=0.000000D+00 E= 2.625457D+00 MO Center= 1.6D+00, 1.0D+00, 7.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.927916 7 C s 95 -4.149625 4 C s 149 4.107436 6 C s 390 -3.655206 16 H s 189 3.334722 7 C d 2 162 3.163329 6 C d 2 226 -3.134828 9 C s 380 2.665095 15 H s 200 -2.577462 8 O px 361 2.406860 14 O s Vector 270 Occ=0.000000D+00 E= 2.697206D+00 MO Center= -6.8D-01, -9.1D-01, -2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 5.884051 2 N s 334 5.268525 13 C s 10 -4.950853 1 O s 91 -4.940678 4 C s 253 4.906113 10 N s 118 4.750611 5 C s 280 -3.741318 11 O s 226 -2.896120 9 C s 12 -2.848588 1 O py 39 -2.593538 2 N py Vector 271 Occ=0.000000D+00 E= 2.714049D+00 MO Center= -2.8D-01, 8.1D-01, 5.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 7.048008 10 N s 307 -5.196443 12 O s 10 3.873807 1 O s 37 -3.887303 2 N s 91 3.227237 4 C s 257 -2.750439 10 N s 280 -2.679946 11 O s 255 2.525590 10 N py 173 -2.378515 7 C px 310 2.311665 12 O pz Vector 272 Occ=0.000000D+00 E= 2.719178D+00 MO Center= -1.4D+00, -1.3D+00, -5.2D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.811366 2 N s 64 -6.094576 3 O s 149 4.655638 6 C s 336 -4.422346 13 C py 65 -3.945474 3 O px 95 -3.764287 4 C s 280 3.622356 11 O s 38 -3.353459 2 N px 118 -3.228528 5 C s 253 -2.899599 10 N s Vector 273 Occ=0.000000D+00 E= 2.744304D+00 MO Center= -9.3D-01, 1.6D+00, 5.0D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -7.746854 6 C s 95 7.612146 4 C s 280 -6.203627 11 O s 172 -6.053414 7 C s 307 5.877374 12 O s 254 -5.694817 10 N px 227 5.279218 9 C px 256 -4.839136 10 N pz 334 4.352240 13 C s 118 -3.958432 5 C s Vector 274 Occ=0.000000D+00 E= 2.772579D+00 MO Center= -4.9D-01, -1.5D+00, -3.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -8.117292 6 C s 95 7.666163 4 C s 38 -5.990649 2 N px 64 -5.223918 3 O s 10 4.925435 1 O s 39 4.469110 2 N py 92 3.731591 4 C px 14 3.613387 1 O s 65 -3.098780 3 O px 231 3.039006 9 C px Vector 275 Occ=0.000000D+00 E= 2.819297D+00 MO Center= 2.1D-01, 3.6D-01, 2.6D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.138235 4 C s 149 -8.079337 6 C s 334 -5.793439 13 C s 226 4.095281 9 C s 92 -3.731091 4 C px 39 -2.917469 2 N py 91 2.911661 4 C s 177 2.893332 7 C px 38 2.721687 2 N px 178 -2.670907 7 C py Vector 276 Occ=0.000000D+00 E= 2.842846D+00 MO Center= -2.1D-01, -7.2D-01, -1.7D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 6.097430 2 N s 257 5.067188 10 N s 334 4.815492 13 C s 149 -4.659083 6 C s 226 -3.132634 9 C s 91 -2.965460 4 C s 95 2.650500 4 C s 284 -1.948239 11 O s 390 -1.906170 16 H s 97 1.852165 4 C py Vector 277 Occ=0.000000D+00 E= 2.864703D+00 MO Center= -5.6D-01, 4.6D-01, 2.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.143107 10 N s 41 -5.986951 2 N s 95 -5.202659 4 C s 149 4.776992 6 C s 284 -3.753065 11 O s 336 3.497482 13 C py 226 -3.205067 9 C s 68 3.121343 3 O s 91 2.978544 4 C s 227 2.504882 9 C px Vector 278 Occ=0.000000D+00 E= 2.923868D+00 MO Center= 8.9D-01, -5.3D-01, 4.9D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.510101 2 N s 334 -3.484424 13 C s 257 2.499237 10 N s 68 -1.977220 3 O s 361 1.804996 14 O s 93 1.722123 4 C py 335 -1.658528 13 C px 95 -1.416463 4 C s 284 -1.189799 11 O s 364 1.184614 14 O pz Vector 279 Occ=0.000000D+00 E= 2.927523D+00 MO Center= 1.7D+00, -2.6D-01, 4.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.183393 1 O s 41 -3.171583 2 N s 380 -3.173231 15 H s 172 -2.314386 7 C s 334 -2.317323 13 C s 257 -2.133427 10 N s 390 -2.094998 16 H s 145 2.063159 6 C s 91 1.974861 4 C s 120 -1.788698 5 C py Vector 280 Occ=0.000000D+00 E= 2.997536D+00 MO Center= 9.7D-01, 3.8D-01, 3.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -7.540591 6 C s 95 6.871693 4 C s 226 -5.351806 9 C s 172 4.148998 7 C s 173 -2.939672 7 C px 118 2.709888 5 C s 257 2.718766 10 N s 231 2.661561 9 C px 340 2.527592 13 C py 150 2.424842 6 C px Vector 281 Occ=0.000000D+00 E= 3.007642D+00 MO Center= 1.4D+00, -3.4D-02, 3.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.701507 9 C s 173 2.480494 7 C px 41 2.253650 2 N s 119 -1.725467 5 C px 232 1.685415 9 C py 147 -1.630071 6 C py 257 -1.633489 10 N s 14 -1.525285 1 O s 149 1.485937 6 C s 95 -1.427836 4 C s Vector 282 Occ=0.000000D+00 E= 3.027128D+00 MO Center= -2.4D-01, 3.2D-01, -6.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.807465 13 C s 172 -5.473449 7 C s 93 -3.776394 4 C py 340 3.517408 13 C py 92 3.192324 4 C px 227 2.873789 9 C px 95 2.832959 4 C s 336 -2.700920 13 C py 226 2.405683 9 C s 410 -2.332586 18 H s Vector 283 Occ=0.000000D+00 E= 3.049975D+00 MO Center= 9.6D-01, -4.1D-01, 7.1D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 5.443949 13 C s 145 -5.106162 6 C s 91 -4.885490 4 C s 120 3.228124 5 C py 118 3.207389 5 C s 149 3.164104 6 C s 93 -3.136195 4 C py 95 -2.474919 4 C s 174 -2.024035 7 C py 41 1.824619 2 N s Vector 284 Occ=0.000000D+00 E= 3.131152D+00 MO Center= 2.4D-01, -4.3D-02, 5.3D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.268626 6 C s 95 3.191678 4 C s 334 -1.541727 13 C s 118 1.494863 5 C s 361 1.271435 14 O s 145 -1.234325 6 C s 225 1.034037 9 C pz 90 -1.003389 4 C pz 232 0.950361 9 C py 178 -0.945541 7 C py Vector 285 Occ=0.000000D+00 E= 3.195499D+00 MO Center= 8.6D-01, -1.9D-01, 1.5D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -3.405909 13 C s 172 3.170319 7 C s 340 2.727118 13 C py 199 -2.109224 8 O s 95 2.064685 4 C s 42 -1.903746 2 N px 149 -1.842302 6 C s 232 -1.790535 9 C py 119 -1.774094 5 C px 146 1.668023 6 C px Vector 286 Occ=0.000000D+00 E= 3.217356D+00 MO Center= 1.4D+00, -7.0D-01, 1.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.751118 4 C s 145 4.673157 6 C s 120 -4.503008 5 C py 146 -4.398993 6 C px 118 -4.282677 5 C s 172 -3.116579 7 C s 257 2.403869 10 N s 93 2.270402 4 C py 336 2.211589 13 C py 162 2.013787 6 C d 2 Vector 287 Occ=0.000000D+00 E= 3.246497D+00 MO Center= 1.0D+00, -2.3D-01, 2.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.060664 4 C s 334 -1.694685 13 C s 361 1.356749 14 O s 337 1.320604 13 C pz 257 1.237254 10 N s 336 0.930763 13 C py 171 -0.886009 7 C pz 335 -0.878705 13 C px 232 -0.853398 9 C py 93 0.827292 4 C py Vector 288 Occ=0.000000D+00 E= 3.285377D+00 MO Center= 3.0D-01, 1.2D-01, 6.8D-03, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -6.079122 13 C s 226 5.647699 9 C s 172 -4.178376 7 C s 410 2.956064 18 H s 149 -2.759272 6 C s 336 -2.743515 13 C py 95 2.508203 4 C s 228 -2.468725 9 C py 146 -1.869782 6 C px 174 1.876025 7 C py Vector 289 Occ=0.000000D+00 E= 3.353890D+00 MO Center= 5.3D-01, -3.2D-01, 9.9D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.225761 13 C s 410 -2.754855 18 H s 145 -2.662335 6 C s 335 -2.097050 13 C px 226 -2.073765 9 C s 172 2.001790 7 C s 118 1.348718 5 C s 37 -1.275476 2 N s 380 1.202352 15 H s 174 -0.936874 7 C py Vector 290 Occ=0.000000D+00 E= 3.381599D+00 MO Center= 1.1D+00, -4.4D-01, 1.8D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 3.149219 5 C s 410 -2.313787 18 H s 91 -2.042791 4 C s 226 -1.721971 9 C s 146 1.710784 6 C px 335 -1.706766 13 C px 145 -1.647879 6 C s 253 1.432468 10 N s 172 1.395049 7 C s 173 -1.270013 7 C px Vector 291 Occ=0.000000D+00 E= 3.396559D+00 MO Center= 4.1D-01, -4.4D-01, 1.8D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.718408 13 C s 336 4.851245 13 C py 145 -4.362749 6 C s 410 -3.560843 18 H s 174 -3.520024 7 C py 226 -3.456396 9 C s 228 3.288585 9 C py 227 2.893309 9 C px 118 2.807781 5 C s 229 2.700622 9 C pz Vector 292 Occ=0.000000D+00 E= 3.435125D+00 MO Center= 6.6D-01, -2.1D-01, 1.1D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.460015 4 C s 37 -2.597380 2 N s 253 2.234272 10 N s 226 -1.800425 9 C s 334 -1.678396 13 C s 228 -1.385582 9 C py 340 1.117214 13 C py 97 -1.094911 4 C py 332 1.028522 13 C py 89 -1.010085 4 C py Vector 293 Occ=0.000000D+00 E= 3.436184D+00 MO Center= 8.1D-01, -2.3D-01, 1.9D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 5.406628 13 C s 226 -3.827487 9 C s 145 -3.441612 6 C s 149 -3.456765 6 C s 95 3.090057 4 C s 93 -2.353794 4 C py 91 -1.555327 4 C s 178 -1.505939 7 C py 232 1.481553 9 C py 228 1.461433 9 C py Vector 294 Occ=0.000000D+00 E= 3.467039D+00 MO Center= 6.7D-01, -2.4D-01, 9.0D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.205531 4 C s 118 -4.005790 5 C s 172 -2.430127 7 C s 145 2.254684 6 C s 119 2.112550 5 C px 92 2.060176 4 C px 146 -1.747658 6 C px 174 1.492868 7 C py 390 1.482497 16 H s 120 -1.316151 5 C py Vector 295 Occ=0.000000D+00 E= 3.483017D+00 MO Center= 1.2D+00, -8.3D-01, 1.1D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.630974 5 C s 226 -3.916377 9 C s 145 3.103606 6 C s 173 -2.898966 7 C px 93 2.823522 4 C py 334 -2.508928 13 C s 336 2.282057 13 C py 92 -2.081267 4 C px 380 -1.942696 15 H s 150 1.734644 6 C px Vector 296 Occ=0.000000D+00 E= 3.502985D+00 MO Center= 8.0D-01, -2.9D-01, 1.6D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.989836 5 C s 92 -3.246609 4 C px 93 2.607785 4 C py 336 2.532275 13 C py 119 -1.927537 5 C px 41 1.687302 2 N s 410 -1.614004 18 H s 38 1.517297 2 N px 39 -1.511863 2 N py 14 -1.453296 1 O s Vector 297 Occ=0.000000D+00 E= 3.516319D+00 MO Center= 6.5D-01, -1.0D-01, 1.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -3.424711 4 C s 149 3.297982 6 C s 91 3.261946 4 C s 227 -2.686995 9 C px 173 -2.408027 7 C px 150 -1.955594 6 C px 253 -1.730015 10 N s 231 -1.640095 9 C px 334 -1.601306 13 C s 172 1.550347 7 C s Vector 298 Occ=0.000000D+00 E= 3.538238D+00 MO Center= 5.2D-01, -3.1D-01, 2.0D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 337 2.733388 13 C pz 334 2.278414 13 C s 91 -2.114316 4 C s 145 -2.027149 6 C s 162 1.843920 6 C d 2 226 -1.833876 9 C s 361 1.700321 14 O s 199 1.658259 8 O s 118 1.640147 5 C s 131 1.644629 5 C d -2 Vector 299 Occ=0.000000D+00 E= 3.559002D+00 MO Center= 5.2D-01, -1.4D-01, 1.1D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.284306 4 C s 118 -4.022236 5 C s 172 -3.768330 7 C s 334 3.426770 13 C s 95 -3.059163 4 C s 149 2.971608 6 C s 119 2.171071 5 C px 146 -2.121632 6 C px 410 -2.053883 18 H s 229 1.939464 9 C pz Vector 300 Occ=0.000000D+00 E= 3.592444D+00 MO Center= 9.9D-01, -1.6D-02, 2.8D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.679174 6 C s 172 -4.385271 7 C s 199 3.233382 8 O s 173 -2.470765 7 C px 226 -2.086925 9 C s 253 2.013776 10 N s 124 -1.788490 5 C py 91 1.759205 4 C s 201 -1.680341 8 O py 41 1.654527 2 N s Vector 301 Occ=0.000000D+00 E= 3.615766D+00 MO Center= 1.0D+00, -8.3D-02, 2.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.742994 6 C s 95 4.350673 4 C s 228 -3.323276 9 C py 174 2.869652 7 C py 257 2.765497 10 N s 41 -2.616630 2 N s 172 -2.626055 7 C s 334 -2.135756 13 C s 226 2.114808 9 C s 203 -1.834221 8 O s Vector 302 Occ=0.000000D+00 E= 3.645471D+00 MO Center= 9.0D-01, -5.3D-02, 2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.160518 6 C s 149 -3.537753 6 C s 95 3.137172 4 C s 146 -2.763208 6 C px 172 -2.524470 7 C s 174 1.598967 7 C py 227 -1.475098 9 C px 123 1.449959 5 C px 391 1.388823 16 H s 361 -1.343709 14 O s Vector 303 Occ=0.000000D+00 E= 3.676877D+00 MO Center= 7.2D-01, -4.2D-01, 3.5D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 2.664821 9 C px 118 -2.222013 5 C s 226 -1.973710 9 C s 253 1.659804 10 N s 337 1.630940 13 C pz 172 -1.530882 7 C s 361 1.446572 14 O s 336 1.247205 13 C py 365 1.173390 14 O s 37 1.162282 2 N s Vector 304 Occ=0.000000D+00 E= 3.689981D+00 MO Center= 6.9D-01, -3.7D-02, 1.2D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.634993 4 C s 149 3.726725 6 C s 95 -3.587702 4 C s 37 -2.231874 2 N s 336 1.721875 13 C py 365 -1.714292 14 O s 253 -1.623669 10 N s 231 -1.609338 9 C px 227 -1.575676 9 C px 92 -1.376970 4 C px Vector 305 Occ=0.000000D+00 E= 3.696998D+00 MO Center= 9.9D-01, -1.7D-01, 1.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.408380 4 C s 149 3.179133 6 C s 92 2.825820 4 C px 95 -2.630573 4 C s 226 2.376304 9 C s 118 -2.206705 5 C s 336 -2.126850 13 C py 335 -1.838060 13 C px 119 1.796795 5 C px 229 -1.794167 9 C pz Vector 306 Occ=0.000000D+00 E= 3.725545D+00 MO Center= 8.3D-01, -3.5D-01, 1.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.896140 6 C s 118 -7.241395 5 C s 226 -4.179734 9 C s 149 -3.353710 6 C s 120 -3.271535 5 C py 146 -2.577234 6 C px 95 2.542728 4 C s 91 1.847191 4 C s 410 1.808505 18 H s 257 1.753157 10 N s Vector 307 Occ=0.000000D+00 E= 3.754816D+00 MO Center= 5.1D-01, -3.7D-01, -4.8D-03, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -4.771039 5 C s 91 4.374295 4 C s 95 -4.162888 4 C s 149 3.637545 6 C s 41 3.044092 2 N s 93 2.792101 4 C py 334 -2.433545 13 C s 120 -2.290856 5 C py 174 -1.673201 7 C py 226 1.658654 9 C s Vector 308 Occ=0.000000D+00 E= 3.759185D+00 MO Center= 5.7D-01, -2.3D-01, 9.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.849024 6 C s 172 -2.807462 7 C s 91 -2.598409 4 C s 149 -2.523348 6 C s 95 2.196462 4 C s 334 2.147595 13 C s 174 1.315025 7 C py 146 -1.184615 6 C px 41 1.115854 2 N s 119 -0.966694 5 C px Vector 309 Occ=0.000000D+00 E= 3.767801D+00 MO Center= 2.5D-01, 4.2D-02, -9.7D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.620689 5 C s 336 4.282458 13 C py 172 -3.425078 7 C s 227 3.254548 9 C px 92 -3.060059 4 C px 93 2.834977 4 C py 229 2.295104 9 C pz 91 1.932255 4 C s 228 1.701709 9 C py 145 -1.610281 6 C s Vector 310 Occ=0.000000D+00 E= 3.788454D+00 MO Center= 3.0D-01, -1.8D-01, -1.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.800239 13 C s 226 -5.588785 9 C s 337 4.327835 13 C pz 410 -3.607507 18 H s 149 -3.417690 6 C s 95 2.971292 4 C s 361 2.803441 14 O s 333 2.052550 13 C pz 91 -1.775780 4 C s 228 1.781741 9 C py Vector 311 Occ=0.000000D+00 E= 3.809231D+00 MO Center= 6.5D-01, -2.3D-01, 1.5D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.746692 5 C s 172 -6.566407 7 C s 92 -5.197227 4 C px 336 3.927418 13 C py 227 3.507138 9 C px 119 -3.111556 5 C px 145 2.399139 6 C s 93 1.802803 4 C py 232 -1.702911 9 C py 91 -1.642781 4 C s Vector 312 Occ=0.000000D+00 E= 3.829496D+00 MO Center= 2.9D-01, -6.2D-01, -1.5D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.555048 4 C s 334 -3.291409 13 C s 336 2.909511 13 C py 93 2.092402 4 C py 227 1.959522 9 C px 410 1.954968 18 H s 118 -1.651733 5 C s 120 -1.631690 5 C py 68 1.354963 3 O s 149 -1.356045 6 C s Vector 313 Occ=0.000000D+00 E= 3.833910D+00 MO Center= 6.0D-01, -1.7D-01, 1.5D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.856103 4 C s 172 -2.090386 7 C s 92 1.829836 4 C px 174 1.420642 7 C py 147 1.352036 6 C py 334 -1.322784 13 C s 175 1.294053 7 C pz 257 1.253100 10 N s 149 1.231631 6 C s 335 -1.150414 13 C px Vector 314 Occ=0.000000D+00 E= 3.853869D+00 MO Center= 7.0D-01, -4.5D-01, 3.2D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 7.056913 4 C s 226 -6.193456 9 C s 119 2.994768 5 C px 172 2.869993 7 C s 41 -2.424600 2 N s 118 -2.181598 5 C s 147 2.082923 6 C py 173 -2.084076 7 C px 227 -2.056817 9 C px 336 1.954754 13 C py Vector 315 Occ=0.000000D+00 E= 3.868907D+00 MO Center= 5.4D-01, 5.1D-01, 2.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -7.790268 9 C s 172 7.513887 7 C s 145 -5.685651 6 C s 118 4.692066 5 C s 334 4.581475 13 C s 174 -3.183519 7 C py 228 2.588964 9 C py 92 -2.468634 4 C px 410 -2.370836 18 H s 146 2.354307 6 C px Vector 316 Occ=0.000000D+00 E= 3.929072D+00 MO Center= 1.2D+00, 2.5D-02, 2.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.851705 4 C s 334 -2.705485 13 C s 118 -2.405635 5 C s 227 -1.712905 9 C px 172 1.540586 7 C s 173 -1.432441 7 C px 390 1.430486 16 H s 142 -1.292269 6 C px 131 -1.263006 5 C d -2 120 -1.243775 5 C py Vector 317 Occ=0.000000D+00 E= 3.932612D+00 MO Center= 7.8D-01, 1.9D-01, 2.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.541083 7 C s 226 -6.716179 9 C s 145 -6.631096 6 C s 334 5.215228 13 C s 118 5.054350 5 C s 174 -3.586975 7 C py 228 3.196438 9 C py 146 2.779378 6 C px 91 -2.564823 4 C s 199 2.551556 8 O s Vector 318 Occ=0.000000D+00 E= 3.961866D+00 MO Center= 5.6D-01, 5.0D-01, 3.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.978437 13 C s 95 4.207944 4 C s 149 -4.152429 6 C s 118 2.510665 5 C s 91 -2.148778 4 C s 231 1.719057 9 C px 335 1.663354 13 C px 150 1.596330 6 C px 108 1.576968 4 C d 2 173 1.490871 7 C px Vector 319 Occ=0.000000D+00 E= 3.981714D+00 MO Center= 6.9D-01, -7.8D-02, 1.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.022595 6 C s 95 -3.629684 4 C s 91 2.296137 4 C s 334 -2.064313 13 C s 118 -1.966419 5 C s 226 1.847946 9 C s 145 1.801328 6 C s 335 -1.753449 13 C px 172 -1.717234 7 C s 233 -1.265579 9 C pz Vector 320 Occ=0.000000D+00 E= 4.009284D+00 MO Center= 1.0D-01, -6.5D-01, -1.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 -3.082434 7 C s 91 2.913094 4 C s 227 2.322582 9 C px 226 2.289254 9 C s 173 2.253480 7 C px 118 -2.104668 5 C s 145 1.837162 6 C s 232 -1.433674 9 C py 257 1.401298 10 N s 95 -1.392887 4 C s Vector 321 Occ=0.000000D+00 E= 4.019289D+00 MO Center= -2.1D-01, 4.6D-01, 1.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.452348 6 C s 95 -4.860868 4 C s 226 2.634016 9 C s 92 2.110149 4 C px 231 -1.850044 9 C px 178 1.742462 7 C py 41 1.688909 2 N s 119 1.694291 5 C px 232 -1.612412 9 C py 37 1.456857 2 N s Vector 322 Occ=0.000000D+00 E= 4.036398D+00 MO Center= 1.9D-01, -3.7D-01, -3.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 4.263444 9 C s 149 -3.850279 6 C s 334 -3.635442 13 C s 95 3.566289 4 C s 162 2.975934 6 C d 2 232 2.479326 9 C py 380 2.384602 15 H s 145 2.340360 6 C s 135 2.292315 5 C d 2 131 2.135181 5 C d -2 Vector 323 Occ=0.000000D+00 E= 4.083386D+00 MO Center= -7.4D-01, 4.6D-01, -1.1D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.559252 13 C s 227 2.995789 9 C px 91 2.339986 4 C s 226 -1.896011 9 C s 336 1.879979 13 C py 253 1.811097 10 N s 229 1.767122 9 C pz 41 -1.415174 2 N s 173 1.371420 7 C px 172 -1.344949 7 C s Vector 324 Occ=0.000000D+00 E= 4.086081D+00 MO Center= 8.4D-01, 1.3D-01, 3.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.823415 13 C s 118 -3.065840 5 C s 173 2.794555 7 C px 227 2.804026 9 C px 149 -2.671413 6 C s 147 -2.607992 6 C py 95 2.569960 4 C s 203 -1.941525 8 O s 239 -1.873580 9 C d -2 340 1.654490 13 C py Vector 325 Occ=0.000000D+00 E= 4.105342D+00 MO Center= 1.6D+00, -5.0D-01, 1.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 2.275075 6 C s 226 2.030519 9 C s 172 -1.844746 7 C s 118 -1.733151 5 C s 173 1.535292 7 C px 147 -1.321114 6 C py 380 -1.090183 15 H s 390 -1.044344 16 H s 116 -0.976637 5 C py 203 -0.940622 8 O s Vector 326 Occ=0.000000D+00 E= 4.113483D+00 MO Center= 1.6D+00, -3.5D-01, 2.9D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.250966 7 C s 145 -2.709410 6 C s 41 1.935294 2 N s 91 -1.802746 4 C s 118 1.734499 5 C s 231 -1.572651 9 C px 92 -1.562543 4 C px 95 -1.556479 4 C s 149 1.509708 6 C s 380 1.384700 15 H s Vector 327 Occ=0.000000D+00 E= 4.125980D+00 MO Center= 1.8D-01, 2.3D-01, -1.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.334413 6 C s 95 -5.396486 4 C s 334 3.730098 13 C s 227 2.178834 9 C px 390 1.743907 16 H s 93 -1.688147 4 C py 340 -1.691159 13 C py 177 -1.639005 7 C px 123 -1.590490 5 C px 178 1.576528 7 C py Vector 328 Occ=0.000000D+00 E= 4.155332D+00 MO Center= 1.5D+00, -1.5D+00, 3.6D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.020895 6 C s 95 -1.660550 4 C s 253 -1.335803 10 N s 334 1.342092 13 C s 227 -1.254173 9 C px 173 -1.083126 7 C px 177 -0.981312 7 C px 93 -0.953959 4 C py 228 0.914600 9 C py 199 0.896161 8 O s Vector 329 Occ=0.000000D+00 E= 4.169923D+00 MO Center= 9.6D-01, -3.2D-01, 1.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.712418 6 C s 257 -2.153372 10 N s 173 -2.028871 7 C px 253 -1.984220 10 N s 227 -1.899124 9 C px 119 -1.697299 5 C px 239 -1.699776 9 C d -2 95 -1.663178 4 C s 118 -1.341563 5 C s 177 -1.338170 7 C px Vector 330 Occ=0.000000D+00 E= 4.199175D+00 MO Center= 9.9D-01, 1.6D-01, 3.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.484937 4 C s 149 3.562544 6 C s 95 -3.339412 4 C s 172 -3.002380 7 C s 226 2.898839 9 C s 37 -2.700879 2 N s 334 -2.692044 13 C s 118 -2.619234 5 C s 228 -2.088224 9 C py 336 -1.824947 13 C py Vector 331 Occ=0.000000D+00 E= 4.233416D+00 MO Center= -6.3D-02, 4.1D-01, -3.3D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.332485 4 C s 118 -2.524596 5 C s 149 2.326895 6 C s 226 -2.275712 9 C s 172 2.205334 7 C s 334 -2.184998 13 C s 95 -1.877960 4 C s 253 1.720996 10 N s 145 1.469024 6 C s 335 -1.451665 13 C px Vector 332 Occ=0.000000D+00 E= 4.277109D+00 MO Center= 5.7D-01, -1.3D-01, 1.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 2.444191 6 C s 91 1.693701 4 C s 334 -1.633183 13 C s 335 -1.565979 13 C px 41 -1.552807 2 N s 337 -1.301716 13 C pz 257 1.276475 10 N s 147 1.237077 6 C py 93 1.183737 4 C py 37 1.177508 2 N s Vector 333 Occ=0.000000D+00 E= 4.298131D+00 MO Center= 3.7D-01, 3.8D-01, -1.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.839229 7 C s 226 -6.273067 9 C s 91 -3.305923 4 C s 334 3.043459 13 C s 335 2.445119 13 C px 41 2.414550 2 N s 380 2.408565 15 H s 145 -2.347483 6 C s 199 -2.026372 8 O s 93 -1.804844 4 C py Vector 334 Occ=0.000000D+00 E= 4.350502D+00 MO Center= 1.4D+00, 8.1D-01, 6.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.701878 6 C s 95 -4.225407 4 C s 145 3.388862 6 C s 150 -2.081062 6 C px 401 1.983395 17 H s 118 -1.924806 5 C s 178 1.922657 7 C py 203 -1.931976 8 O s 131 1.559700 5 C d -2 162 1.550732 6 C d 2 Vector 335 Occ=0.000000D+00 E= 4.365003D+00 MO Center= 1.5D-01, -6.2D-01, -1.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.028791 6 C s 172 -6.230837 7 C s 118 -6.127505 5 C s 334 -5.419962 13 C s 226 5.319647 9 C s 91 4.388092 4 C s 174 2.768523 7 C py 146 -2.550188 6 C px 228 -2.427084 9 C py 120 -2.360439 5 C py Vector 336 Occ=0.000000D+00 E= 4.388777D+00 MO Center= 5.1D-01, 3.6D-01, 2.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.853994 6 C s 118 -4.358990 5 C s 95 3.571803 4 C s 149 -3.531251 6 C s 390 -3.092407 16 H s 162 2.908742 6 C d 2 91 2.691206 4 C s 172 -2.246038 7 C s 120 -2.197251 5 C py 185 -2.180624 7 C d -2 Vector 337 Occ=0.000000D+00 E= 4.412089D+00 MO Center= -9.2D-01, 6.6D-01, -1.2D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.549637 6 C s 95 -4.010012 4 C s 118 3.888345 5 C s 226 -3.843429 9 C s 91 -3.176554 4 C s 334 2.694109 13 C s 421 2.109834 19 H s 173 -1.998380 7 C px 172 1.817918 7 C s 177 -1.595336 7 C px Vector 338 Occ=0.000000D+00 E= 4.431261D+00 MO Center= 9.2D-01, -8.7D-01, -7.3D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.736324 7 C s 118 5.022692 5 C s 119 -4.038336 5 C px 92 -3.534721 4 C px 145 -3.482051 6 C s 91 -3.457395 4 C s 147 -3.127206 6 C py 95 -2.311767 4 C s 226 -2.241400 9 C s 149 2.215213 6 C s Vector 339 Occ=0.000000D+00 E= 4.450710D+00 MO Center= 8.3D-01, -6.3D-02, -4.7D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.082091 4 C s 173 -5.318583 7 C px 226 -5.210655 9 C s 147 4.529760 6 C py 119 3.311990 5 C px 227 -3.135941 9 C px 174 2.930146 7 C py 145 2.865231 6 C s 365 1.999173 14 O s 336 1.875358 13 C py Vector 340 Occ=0.000000D+00 E= 4.496840D+00 MO Center= -7.7D-01, -6.7D-02, 4.3D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 7.490729 13 C py 91 6.429139 4 C s 93 4.922048 4 C py 95 -4.351024 4 C s 149 4.011790 6 C s 227 3.887654 9 C px 335 -3.235167 13 C px 120 -2.556052 5 C py 172 -2.381695 7 C s 41 2.296453 2 N s Vector 341 Occ=0.000000D+00 E= 4.535851D+00 MO Center= 1.0D+00, 1.7D-01, 3.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.474328 5 C s 145 -5.446942 6 C s 173 -4.445363 7 C px 226 -4.303236 9 C s 172 4.198686 7 C s 147 4.076175 6 C py 227 -3.714124 9 C px 120 2.947213 5 C py 119 2.653953 5 C px 93 -2.374681 4 C py Vector 342 Occ=0.000000D+00 E= 4.626897D+00 MO Center= -5.0D-02, -3.2D-01, 8.5D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 3.036386 4 C px 173 -2.655453 7 C px 336 -2.645836 13 C py 119 2.552952 5 C px 227 -2.127663 9 C px 177 -1.958987 7 C px 93 -1.853044 4 C py 147 1.785156 6 C py 258 -1.781789 10 N px 311 1.627261 12 O s Vector 343 Occ=0.000000D+00 E= 4.654360D+00 MO Center= -2.3D-01, 1.1D-01, 1.8D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.733536 13 C s 149 3.288056 6 C s 95 -3.130032 4 C s 145 -2.958327 6 C s 227 2.185420 9 C px 119 2.165509 5 C px 284 2.120082 11 O s 14 -1.999691 1 O s 42 1.886474 2 N px 185 -1.878269 7 C d -2 Vector 344 Occ=0.000000D+00 E= 4.698821D+00 MO Center= -1.6D-02, -3.2D-01, -2.3D-03, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.246664 6 C s 149 -2.711246 6 C s 95 2.501743 4 C s 390 -2.009086 16 H s 336 1.948071 13 C py 231 1.897740 9 C px 42 -1.512202 2 N px 14 1.496226 1 O s 150 1.439262 6 C px 93 1.357235 4 C py Vector 345 Occ=0.000000D+00 E= 4.761508D+00 MO Center= 7.3D-01, -8.5D-01, 4.8D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.707793 5 C s 149 -5.023517 6 C s 95 4.732918 4 C s 91 -4.154005 4 C s 145 -3.992500 6 C s 380 -3.719707 15 H s 131 -2.478439 5 C d -2 174 -2.166639 7 C py 135 -1.893109 5 C d 2 162 -1.879705 6 C d 2 Vector 346 Occ=0.000000D+00 E= 4.893325D+00 MO Center= -1.6D-01, 1.4D+00, 5.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 6.542962 9 C s 253 -4.508705 10 N s 145 -1.982818 6 C s 172 -1.684983 7 C s 334 -1.565691 13 C s 150 -1.543119 6 C px 390 1.446422 16 H s 224 1.416927 9 C py 255 1.376250 10 N py 257 -1.267356 10 N s Vector 347 Occ=0.000000D+00 E= 4.901338D+00 MO Center= -4.5D-02, -1.6D+00, -3.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.244319 4 C s 149 4.004346 6 C s 95 -3.972560 4 C s 37 -3.853636 2 N s 334 -2.285028 13 C s 145 -2.093846 6 C s 150 -1.984441 6 C px 231 -1.807459 9 C px 390 1.635158 16 H s 89 -1.481686 4 C py Vector 348 Occ=0.000000D+00 E= 5.036982D+00 MO Center= -6.2D-01, -1.1D+00, -3.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.451586 4 C s 91 1.295784 4 C s 149 -1.263414 6 C s 37 -1.139044 2 N s 48 0.785477 2 N d 1 53 -0.755609 2 N d 1 93 -0.521597 4 C py 105 0.477343 4 C d -1 348 0.472874 13 C d -1 253 -0.465821 10 N s Vector 349 Occ=0.000000D+00 E= 5.040274D+00 MO Center= -3.6D-01, 1.9D-01, 1.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.763713 9 C s 334 -2.327557 13 C s 145 2.042641 6 C s 149 1.678403 6 C s 253 -1.659019 10 N s 337 -1.198686 13 C pz 91 1.180720 4 C s 118 -1.161263 5 C s 120 -1.128385 5 C py 124 -1.056655 5 C py Vector 350 Occ=0.000000D+00 E= 5.054606D+00 MO Center= 5.3D-01, -5.6D-01, 1.1D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.130807 6 C s 334 -3.257997 13 C s 172 -2.206561 7 C s 174 2.081056 7 C py 91 2.015045 4 C s 226 1.711458 9 C s 228 -1.651473 9 C py 257 1.633085 10 N s 149 1.414728 6 C s 150 1.305382 6 C px Vector 351 Occ=0.000000D+00 E= 5.072711D+00 MO Center= -4.5D-01, -1.9D+00, -5.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.821455 6 C s 95 -1.288898 4 C s 92 -0.993905 4 C px 232 -0.902362 9 C py 37 -0.856141 2 N s 118 0.806986 5 C s 46 -0.800575 2 N d -1 91 0.796748 4 C s 145 0.790794 6 C s 410 -0.781168 18 H s Vector 352 Occ=0.000000D+00 E= 5.074816D+00 MO Center= -6.2D-01, 2.1D+00, 7.0D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.848086 13 C s 172 -2.053309 7 C s 226 1.713917 9 C s 95 1.576648 4 C s 227 1.507265 9 C px 91 -1.450923 4 C s 149 -1.415579 6 C s 173 1.001838 7 C px 228 0.902703 9 C py 93 -0.853205 4 C py Vector 353 Occ=0.000000D+00 E= 5.184822D+00 MO Center= 1.0D+00, 1.6D+00, 9.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.290909 4 C s 149 -3.264832 6 C s 179 -1.074677 7 C pz 198 1.058909 8 O pz 340 1.054596 13 C py 177 1.035569 7 C px 227 -0.913456 9 C px 311 -0.889125 12 O s 194 -0.850626 8 O pz 233 0.830666 9 C pz Vector 354 Occ=0.000000D+00 E= 5.205911D+00 MO Center= 6.2D-01, -1.5D+00, -1.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.462224 5 C s 226 -1.593873 9 C s 124 -1.520849 5 C py 14 1.472989 1 O s 145 -1.463849 6 C s 334 -1.246882 13 C s 336 1.229732 13 C py 68 -1.137940 3 O s 95 -1.140084 4 C s 116 1.066735 5 C py Vector 355 Occ=0.000000D+00 E= 5.220183D+00 MO Center= -3.8D-01, -8.9D-01, -1.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.378990 6 C s 95 3.170327 4 C s 231 1.142365 9 C px 9 1.030952 1 O pz 178 -0.909656 7 C py 334 -0.849202 13 C s 5 -0.840410 1 O pz 233 0.788238 9 C pz 41 -0.738374 2 N s 230 0.725896 9 C s Vector 356 Occ=0.000000D+00 E= 5.227603D+00 MO Center= -2.4D-01, -7.8D-02, 3.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -1.686504 6 C s 95 1.535384 4 C s 232 1.174690 9 C py 311 1.080113 12 O s 233 0.962311 9 C pz 259 -0.966330 10 N py 341 -0.952218 13 C pz 9 -0.934217 1 O pz 257 -0.867842 10 N s 5 0.763871 1 O pz Vector 357 Occ=0.000000D+00 E= 5.229585D+00 MO Center= 1.0D-01, 2.1D-01, 1.5D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.170228 9 C s 336 -1.779093 13 C py 92 1.485369 4 C px 91 -1.260727 4 C s 253 -1.264377 10 N s 143 1.194272 6 C py 332 -1.175966 13 C py 172 -1.151911 7 C s 37 1.144562 2 N s 42 0.996112 2 N px Vector 358 Occ=0.000000D+00 E= 5.240291D+00 MO Center= -1.1D+00, -1.6D+00, -5.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.143585 6 C s 95 2.094944 4 C s 226 -1.573823 9 C s 336 1.461481 13 C py 91 1.305968 4 C s 68 1.196482 3 O s 63 1.021931 3 O pz 42 1.001268 2 N px 124 0.920035 5 C py 59 -0.827988 3 O pz Vector 359 Occ=0.000000D+00 E= 5.249252D+00 MO Center= -1.4D+00, -2.3D-01, -2.5D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.464353 6 C s 95 4.108120 4 C s 68 1.535778 3 O s 178 -1.495746 7 C py 41 -1.405037 2 N s 177 1.390932 7 C px 118 -1.378469 5 C s 284 1.142450 11 O s 232 1.130545 9 C py 123 1.121356 5 C px Vector 360 Occ=0.000000D+00 E= 5.260237D+00 MO Center= -1.0D+00, 1.2D+00, 2.6D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.000072 3 O s 42 1.670835 2 N px 311 -1.633987 12 O s 258 1.431560 10 N px 284 1.419950 11 O s 41 -1.146904 2 N s 96 -1.031983 4 C px 336 1.024260 13 C py 14 -0.982286 1 O s 178 -0.899328 7 C py Vector 361 Occ=0.000000D+00 E= 5.268639D+00 MO Center= -7.6D-02, 1.9D+00, 9.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 2.691791 12 O s 260 -1.823450 10 N pz 259 -1.338912 10 N py 284 -1.334338 11 O s 227 1.249430 9 C px 253 1.217019 10 N s 226 -1.113764 9 C s 340 -1.084432 13 C py 91 1.028285 4 C s 233 0.996616 9 C pz Vector 362 Occ=0.000000D+00 E= 5.285077D+00 MO Center= 3.3D-01, -2.0D+00, -3.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.130338 6 C s 95 -4.509944 4 C s 14 3.433078 1 O s 43 2.943229 2 N py 68 -2.325356 3 O s 123 -2.142232 5 C px 42 -1.801309 2 N px 177 -1.625846 7 C px 97 -1.546859 4 C py 145 1.427486 6 C s Vector 363 Occ=0.000000D+00 E= 5.315911D+00 MO Center= -8.0D-01, -1.2D+00, -4.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.013660 6 C s 95 -4.434634 4 C s 41 -2.737160 2 N s 68 1.811694 3 O s 177 -1.724704 7 C px 37 1.707244 2 N s 104 -1.472721 4 C d -2 380 -1.462131 15 H s 226 1.448192 9 C s 91 -1.405329 4 C s Vector 364 Occ=0.000000D+00 E= 5.332676D+00 MO Center= -8.6D-01, 1.5D+00, 2.8D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 4.673386 11 O s 257 -3.858913 10 N s 258 3.288693 10 N px 340 2.836063 13 C py 95 2.331034 4 C s 260 1.629205 10 N pz 14 1.526527 1 O s 228 -1.490143 9 C py 149 -1.475526 6 C s 177 1.472783 7 C px Vector 365 Occ=0.000000D+00 E= 5.337849D+00 MO Center= -1.7D-01, -2.4D-01, 5.5D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.545814 4 C s 149 -3.554635 6 C s 226 2.870339 9 C s 91 2.562016 4 C s 118 -2.546056 5 C s 172 -2.275019 7 C s 145 2.168353 6 C s 334 -1.882524 13 C s 173 1.659341 7 C px 41 -1.504623 2 N s Vector 366 Occ=0.000000D+00 E= 5.388422D+00 MO Center= 1.6D-01, -2.8D-01, 5.5D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 143 1.987831 6 C py 257 1.939495 10 N s 115 1.845985 5 C px 41 -1.625027 2 N s 88 1.615512 4 C px 169 -1.588718 7 C px 223 -1.542436 9 C px 173 -1.205843 7 C px 119 1.152859 5 C px 147 1.141719 6 C py Vector 367 Occ=0.000000D+00 E= 5.408540D+00 MO Center= -8.6D-01, 1.3D-01, -1.5D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.829731 3 O s 41 -2.558203 2 N s 336 2.298392 13 C py 42 2.146596 2 N px 340 -2.127251 13 C py 339 -1.470585 13 C px 91 1.320376 4 C s 358 1.268207 14 O px 93 1.181422 4 C py 232 1.120908 9 C py Vector 368 Occ=0.000000D+00 E= 5.654853D+00 MO Center= -6.5D-01, 3.8D-01, 1.5D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -2.726350 4 C s 334 -2.716815 13 C s 149 2.552489 6 C s 41 2.513258 2 N s 228 -1.631618 9 C py 93 1.459899 4 C py 270 -1.444207 10 N d 2 50 1.380673 2 N d -2 239 1.327609 9 C d -2 118 -1.313665 5 C s Vector 369 Occ=0.000000D+00 E= 5.664604D+00 MO Center= -7.7D-01, 9.4D-01, 5.2D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.900137 10 N s 172 -2.408404 7 C s 334 -2.028259 13 C s 149 -1.987577 6 C s 231 1.840818 9 C px 226 1.803924 9 C s 228 -1.794967 9 C py 227 1.749238 9 C px 311 -1.643156 12 O s 173 1.613020 7 C px Vector 370 Occ=0.000000D+00 E= 5.686248D+00 MO Center= -5.8D-01, -7.1D-01, -2.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.264468 2 N s 93 2.107782 4 C py 39 1.928813 2 N py 172 1.717560 7 C s 50 1.503486 2 N d -2 104 -1.392703 4 C d -2 97 1.358855 4 C py 38 1.309226 2 N px 255 1.226895 10 N py 149 -1.190867 6 C s Vector 371 Occ=0.000000D+00 E= 5.727140D+00 MO Center= -8.4D-01, 2.9D-01, -1.0D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.298646 9 C s 257 -1.859447 10 N s 334 -1.665831 13 C s 118 -1.602942 5 C s 91 1.558751 4 C s 365 1.486921 14 O s 361 -1.476785 14 O s 341 1.434570 13 C pz 360 -1.363720 14 O pz 227 -1.231131 9 C px Vector 372 Occ=0.000000D+00 E= 5.742529D+00 MO Center= -5.1D-01, -1.0D+00, -2.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.106306 13 C s 54 2.173403 2 N d 2 226 1.889800 9 C s 108 1.821102 4 C d 2 14 -1.680241 1 O s 311 -1.587014 12 O s 104 1.464601 4 C d -2 257 1.279990 10 N s 172 -1.264969 7 C s 335 1.213496 13 C px Vector 373 Occ=0.000000D+00 E= 5.826599D+00 MO Center= 1.6D+00, 1.4D+00, 9.7D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 -3.668311 8 O s 95 3.629463 4 C s 149 -3.602450 6 C s 257 -2.876675 10 N s 232 2.085585 9 C py 172 1.933089 7 C s 334 -1.937395 13 C s 227 -1.775770 9 C px 91 1.715216 4 C s 174 1.722021 7 C py Vector 374 Occ=0.000000D+00 E= 6.190832D+00 MO Center= -8.5D-01, -7.2D-02, -1.2D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.940737 4 C s 95 -3.235467 4 C s 149 3.079418 6 C s 336 2.576199 13 C py 37 -1.880265 2 N s 420 -1.589626 19 H s 257 1.413915 10 N s 359 1.387633 14 O py 253 -1.335035 10 N s 340 -1.296038 13 C py Vector 375 Occ=0.000000D+00 E= 6.209536D+00 MO Center= -7.2D-01, 1.1D+00, -8.0D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.068737 9 C s 253 -2.436065 10 N s 336 -2.398564 13 C py 334 -2.327710 13 C s 257 2.193834 10 N s 41 2.133718 2 N s 280 2.047377 11 O s 95 -1.914381 4 C s 227 -1.797951 9 C px 149 1.694727 6 C s Vector 376 Occ=0.000000D+00 E= 6.237202D+00 MO Center= -8.5D-01, -8.9D-01, -3.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.947233 6 C s 95 2.901773 4 C s 37 2.820378 2 N s 41 -2.611095 2 N s 91 -2.151959 4 C s 253 -2.162599 10 N s 64 -1.872017 3 O s 10 -1.782287 1 O s 226 1.653337 9 C s 257 1.615161 10 N s Vector 377 Occ=0.000000D+00 E= 6.344782D+00 MO Center= 2.0D+00, 1.6D+00, 1.1D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.640120 6 C s 95 -2.270621 4 C s 196 1.930443 8 O px 185 1.849442 7 C d -2 162 -1.599107 6 C d 2 390 1.508508 16 H s 227 1.349811 9 C px 172 -1.330515 7 C s 177 -1.203899 7 C px 170 1.145149 7 C py Vector 378 Occ=0.000000D+00 E= 6.502691D+00 MO Center= -7.5D-01, 2.2D+00, 8.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 3.312774 12 O s 280 -2.644667 11 O s 311 -2.453775 12 O s 227 2.111652 9 C px 284 1.901712 11 O s 172 -1.812990 7 C s 334 1.716489 13 C s 254 -1.585661 10 N px 250 -1.474336 10 N px 252 -1.462017 10 N pz Vector 379 Occ=0.000000D+00 E= 6.515789D+00 MO Center= -9.6D-01, -2.5D+00, -6.9D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -3.147763 3 O s 10 2.972554 1 O s 334 2.573247 13 C s 118 -2.090235 5 C s 14 -2.074442 1 O s 38 -2.031943 2 N px 68 2.020051 3 O s 34 -1.898172 2 N px 92 1.897964 4 C px 42 1.548639 2 N px Vector 380 Occ=0.000000D+00 E= 6.931676D+00 MO Center= -3.9D-01, -3.4D+00, -8.1D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.873678 1 O d 1 41 -0.610510 2 N s 149 -0.597545 6 C s 95 0.540583 4 C s 26 -0.430050 1 O d 1 91 0.426538 4 C s 20 -0.420344 1 O d 0 73 0.366678 3 O d -1 19 -0.301529 1 O d -1 337 0.283270 13 C pz Vector 381 Occ=0.000000D+00 E= 6.944642D+00 MO Center= -3.3D-01, 2.9D+00, 1.4D+00, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.841939 6 C s 318 -0.662808 12 O d 1 95 -0.643601 4 C s 257 -0.644387 10 N s 334 0.631932 13 C s 319 -0.619800 12 O d 2 228 0.399921 9 C py 315 -0.389163 12 O d -2 173 -0.373568 7 C px 316 -0.374996 12 O d -1 Vector 382 Occ=0.000000D+00 E= 6.961833D+00 MO Center= -1.7D+00, -2.5D+00, -8.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.572661 6 C s 95 -1.153198 4 C s 73 -0.998591 3 O d -1 92 0.886588 4 C px 336 -0.805811 13 C py 118 -0.639450 5 C s 231 -0.641778 9 C px 257 -0.635989 10 N s 226 0.578452 9 C s 178 0.533019 7 C py Vector 383 Occ=0.000000D+00 E= 6.987025D+00 MO Center= -1.5D+00, 2.1D+00, 2.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.862533 6 C s 340 -0.839645 13 C py 95 -0.679821 4 C s 290 0.656476 11 O d 0 336 -0.640758 13 C py 97 0.576470 4 C py 227 -0.557226 9 C px 118 -0.505542 5 C s 365 -0.500811 14 O s 289 0.461194 11 O d -1 Vector 384 Occ=0.000000D+00 E= 7.015189D+00 MO Center= -3.9D-01, 1.6D+00, 9.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.483741 10 N s 334 -1.391832 13 C s 172 1.223668 7 C s 280 0.835388 11 O s 226 -0.805368 9 C s 254 0.747471 10 N px 229 -0.709667 9 C pz 228 -0.670683 9 C py 315 0.597537 12 O d -2 227 -0.590201 9 C px Vector 385 Occ=0.000000D+00 E= 7.019835D+00 MO Center= -5.3D-01, -1.6D+00, -3.0D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.294471 2 N s 172 -1.146431 7 C s 336 1.073117 13 C py 93 1.017831 4 C py 118 0.993847 5 C s 227 0.910630 9 C px 280 -0.675362 11 O s 229 0.641076 9 C pz 254 -0.602196 10 N px 20 0.588281 1 O d 0 Vector 386 Occ=0.000000D+00 E= 7.047564D+00 MO Center= 1.3D+00, 7.3D-01, 7.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 0.996317 5 C s 334 -0.932226 13 C s 38 0.730877 2 N px 64 0.721373 3 O s 227 -0.711764 9 C px 210 -0.643361 8 O d 1 10 -0.579255 1 O s 208 -0.582102 8 O d -1 173 -0.476313 7 C px 93 0.454356 4 C py Vector 387 Occ=0.000000D+00 E= 7.053131D+00 MO Center= -4.9D-01, -1.4D+00, -3.8D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.266767 5 C s 172 1.693999 7 C s 145 -1.591333 6 C s 227 -1.442720 9 C px 91 -1.291023 4 C s 10 -1.195321 1 O s 336 -1.162698 13 C py 38 1.076824 2 N px 64 1.057935 3 O s 173 -0.940298 7 C px Vector 388 Occ=0.000000D+00 E= 7.079953D+00 MO Center= -1.4D+00, 1.8D+00, 3.4D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 2.927728 13 C py 226 -2.029164 9 C s 93 1.778772 4 C py 172 1.295311 7 C s 91 1.162144 4 C s 92 -1.147695 4 C px 149 1.089304 6 C s 307 -1.080838 12 O s 228 1.059439 9 C py 118 1.043707 5 C s Vector 389 Occ=0.000000D+00 E= 7.111659D+00 MO Center= 1.8D+00, 1.8D+00, 1.2D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.025927 6 C s 95 -0.927710 4 C s 334 -0.785847 13 C s 209 -0.719481 8 O d 0 172 0.635756 7 C s 118 0.595315 5 C s 208 -0.573168 8 O d -1 214 0.492331 8 O d 0 210 0.483695 8 O d 1 228 -0.442580 9 C py Vector 390 Occ=0.000000D+00 E= 7.119928D+00 MO Center= -9.2D-01, -2.9D+00, -8.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.928859 6 C s 19 0.763411 1 O d -1 91 -0.765860 4 C s 336 -0.753075 13 C py 95 -0.743979 4 C s 75 0.672304 3 O d 1 24 -0.541521 1 O d -1 93 -0.499025 4 C py 334 0.486273 13 C s 337 -0.488232 13 C pz Vector 391 Occ=0.000000D+00 E= 7.122498D+00 MO Center= -1.0D+00, 2.4D+00, 6.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 1.230666 9 C s 95 0.888428 4 C s 172 -0.875070 7 C s 149 -0.866804 6 C s 336 -0.624410 13 C py 292 0.549516 11 O d 2 317 -0.551050 12 O d 0 291 0.534699 11 O d 1 118 -0.512313 5 C s 145 0.422183 6 C s Vector 392 Occ=0.000000D+00 E= 7.154357D+00 MO Center= -8.3D-01, 1.1D+00, -7.2D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 0.885154 9 C s 149 0.676894 6 C s 95 -0.645812 4 C s 317 -0.571623 12 O d 0 373 -0.571321 14 O d 2 227 0.472402 9 C px 232 -0.472697 9 C py 173 0.452370 7 C px 91 -0.448410 4 C s 257 0.436238 10 N s Vector 393 Occ=0.000000D+00 E= 7.160974D+00 MO Center= -1.1D+00, -2.2D+00, -7.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.557474 5 C s 92 -1.328936 4 C px 334 -1.022679 13 C s 93 0.989517 4 C py 119 -0.902057 5 C px 336 0.848650 13 C py 95 -0.766052 4 C s 75 -0.736271 3 O d 1 149 0.737217 6 C s 145 -0.690651 6 C s Vector 394 Occ=0.000000D+00 E= 7.170610D+00 MO Center= -9.9D-01, 1.2D+00, -4.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.534403 13 C s 172 -1.699501 7 C s 227 1.598403 9 C px 92 1.558917 4 C px 118 -1.480430 5 C s 149 -1.347444 6 C s 95 1.177337 4 C s 337 0.970166 13 C pz 228 0.867224 9 C py 93 -0.816098 4 C py Vector 395 Occ=0.000000D+00 E= 7.236790D+00 MO Center= -1.0D+00, 4.4D-01, -2.1D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 0.930666 9 C px 256 -0.647781 10 N pz 254 -0.593308 10 N px 307 0.563831 12 O s 39 -0.547515 2 N py 255 -0.533754 10 N py 38 0.530475 2 N px 173 0.507559 7 C px 92 -0.483584 4 C px 72 -0.470784 3 O d -2 Vector 396 Occ=0.000000D+00 E= 7.255994D+00 MO Center= -1.0D+00, -4.5D-01, -2.4D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.294028 7 C s 118 1.240938 5 C s 145 -1.111908 6 C s 149 0.768774 6 C s 226 -0.770420 9 C s 91 -0.744458 4 C s 95 -0.729807 4 C s 68 -0.657303 3 O s 146 0.635972 6 C px 72 0.611828 3 O d -2 Vector 397 Occ=0.000000D+00 E= 7.288241D+00 MO Center= -9.1D-02, -2.9D-01, -8.1D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.539872 7 C s 226 -2.312704 9 C s 336 1.807571 13 C py 145 -1.513438 6 C s 118 1.425170 5 C s 199 -1.362802 8 O s 228 1.223608 9 C py 92 -1.054273 4 C px 335 1.000050 13 C px 203 -0.988760 8 O s Vector 398 Occ=0.000000D+00 E= 7.307858D+00 MO Center= 1.1D+00, 1.1D+00, 5.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.433192 7 C s 199 -2.939522 8 O s 145 -2.550040 6 C s 149 1.812173 6 C s 201 1.565090 8 O py 203 -1.312561 8 O s 95 -1.202278 4 C s 400 1.192797 17 H s 178 1.082527 7 C py 336 -1.004410 13 C py Vector 399 Occ=0.000000D+00 E= 7.336253D+00 MO Center= -3.4D-01, 1.5D+00, -1.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.250954 9 C s 172 -1.925759 7 C s 199 1.489279 8 O s 365 -1.486635 14 O s 257 -1.456796 10 N s 361 -1.365541 14 O s 255 1.177300 10 N py 254 -1.032716 10 N px 203 0.949986 8 O s 420 0.910542 19 H s Vector 400 Occ=0.000000D+00 E= 7.375287D+00 MO Center= -9.4D-01, -6.7D-01, -7.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.596454 4 C s 41 -2.124150 2 N s 37 -1.709419 2 N s 149 -1.656720 6 C s 95 1.612973 4 C s 39 -1.525169 2 N py 253 -1.530050 10 N s 92 -1.324344 4 C px 336 1.298613 13 C py 172 -1.232079 7 C s Vector 401 Occ=0.000000D+00 E= 7.386894D+00 MO Center= -9.9D-01, 2.1D-02, -9.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.391930 4 C s 226 -2.221784 9 C s 336 1.854257 13 C py 361 -1.825490 14 O s 257 1.815664 10 N s 334 1.608263 13 C s 365 -1.538630 14 O s 149 1.338908 6 C s 41 -1.186916 2 N s 253 1.188295 10 N s Vector 402 Occ=0.000000D+00 E= 7.408566D+00 MO Center= -1.1D+00, 5.9D-01, -1.1D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 -2.394461 10 N s 226 2.265594 9 C s 257 -2.214915 10 N s 91 -1.995195 4 C s 284 1.779219 11 O s 41 1.649313 2 N s 336 -1.616808 13 C py 68 -1.326628 3 O s 149 1.221692 6 C s 37 1.131075 2 N s Vector 403 Occ=0.000000D+00 E= 7.440288D+00 MO Center= 5.5D-01, 2.3D+00, 1.2D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 2.786238 10 N s 311 -2.770093 12 O s 307 -2.033845 12 O s 255 1.352466 10 N py 258 1.224225 10 N px 284 1.201142 11 O s 260 1.123105 10 N pz 310 1.073085 12 O pz 256 1.002531 10 N pz 309 0.981879 12 O py Vector 404 Occ=0.000000D+00 E= 7.458460D+00 MO Center= -7.4D-01, -2.9D+00, -8.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 5.371945 2 N s 10 -2.342411 1 O s 14 -2.118660 1 O s 149 2.077459 6 C s 95 -1.838226 4 C s 91 -1.652706 4 C s 64 -1.556822 3 O s 12 -1.504515 1 O py 119 -1.121612 5 C px 65 -1.096063 3 O px Vector 405 Occ=0.000000D+00 E= 7.480415D+00 MO Center= -1.4D+00, -1.5D-01, -3.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -2.808255 3 O s 14 2.755384 1 O s 284 2.612012 11 O s 92 2.117826 4 C px 38 -2.089603 2 N px 311 -2.079920 12 O s 42 -1.937104 2 N px 280 1.909361 11 O s 254 1.895556 10 N px 227 -1.809490 9 C px Vector 406 Occ=0.000000D+00 E= 7.491241D+00 MO Center= -8.9D-02, 8.8D-01, 5.7D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 2.805750 12 O s 172 -2.592490 7 C s 68 -2.462147 3 O s 118 -2.327070 5 C s 284 -2.232668 11 O s 334 2.103547 13 C s 14 1.978602 1 O s 254 -1.986985 10 N px 38 -1.815539 2 N px 307 1.811807 12 O s Vector 407 Occ=0.000000D+00 E= 7.505427D+00 MO Center= -5.8D-02, 9.8D-01, 4.0D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 3.813075 10 N s 14 2.755399 1 O s 68 -2.385528 3 O s 95 2.383512 4 C s 149 -2.240901 6 C s 42 -2.012199 2 N px 38 -1.893494 2 N px 92 1.802198 4 C px 280 -1.736773 11 O s 172 -1.679751 7 C s Vector 408 Occ=0.000000D+00 E= 7.645893D+00 MO Center= 2.1D+00, 1.9D+00, 1.2D+00, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.724464 4 C s 149 -2.734147 6 C s 145 2.334856 6 C s 174 2.299173 7 C py 200 2.266689 8 O px 400 -2.226780 17 H s 334 -1.872182 13 C s 203 -1.692707 8 O s 177 1.557962 7 C px 253 1.433468 10 N s Vector 409 Occ=0.000000D+00 E= 7.709020D+00 MO Center= -8.1D-01, 3.8D-01, -1.8D+00, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 2.252467 14 O s 420 2.122311 19 H s 334 -1.930578 13 C s 363 -1.554762 14 O py 149 -1.334566 6 C s 340 -1.135135 13 C py 231 1.067394 9 C px 362 1.069765 14 O px 232 1.056205 9 C py 364 1.031843 14 O pz Vector 410 Occ=0.000000D+00 E= 2.397426D+01 MO Center= 1.0D+00, -4.3D-01, 1.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.825282 4 C s 149 -1.604506 6 C s 137 1.091381 6 C s 334 -1.078275 13 C s 110 1.068430 5 C s 136 -1.000582 6 C s 109 -0.978409 5 C s 83 0.968656 4 C s 82 -0.887080 4 C s 164 0.882898 7 C s Vector 411 Occ=0.000000D+00 E= 2.421066D+01 MO Center= -1.1D-01, -1.7D-01, -1.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.905151 13 C s 326 1.653723 13 C s 325 -1.500070 13 C s 149 -1.035716 6 C s 83 -0.988077 4 C s 95 0.985521 4 C s 93 -0.919611 4 C py 82 0.897171 4 C s 218 -0.875161 9 C s 217 0.794511 9 C s Vector 412 Occ=0.000000D+00 E= 2.428992D+01 MO Center= 7.5D-01, 1.2D-01, 2.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 164 1.393923 7 C s 163 -1.257110 7 C s 218 1.177013 9 C s 83 -1.105252 4 C s 217 -1.063616 9 C s 82 0.999343 4 C s 168 -0.756453 7 C s 95 0.740937 4 C s 110 -0.692237 5 C s 149 -0.684284 6 C s Vector 413 Occ=0.000000D+00 E= 2.430798D+01 MO Center= 1.0D+00, 3.9D-01, 4.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 164 1.420411 7 C s 163 -1.282098 7 C s 218 -1.214965 9 C s 217 1.099272 9 C s 137 -0.986412 6 C s 136 0.893565 6 C s 83 0.772348 4 C s 82 -0.698313 4 C s 227 -0.684653 9 C px 172 0.649963 7 C s Vector 414 Occ=0.000000D+00 E= 2.434353D+01 MO Center= 1.3D+00, -1.1D+00, 4.9D-02, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 1.731175 5 C s 109 -1.564701 5 C s 137 -1.154044 6 C s 136 1.043995 6 C s 83 -0.777321 4 C s 114 -0.766592 5 C s 149 0.720906 6 C s 82 0.703234 4 C s 120 0.641917 5 C py 95 -0.545862 4 C s Vector 415 Occ=0.000000D+00 E= 2.453301D+01 MO Center= 3.4D-01, -1.9D-01, -3.5D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 326 1.411202 13 C s 325 -1.262752 13 C s 149 1.204766 6 C s 95 -1.074921 4 C s 137 -0.967057 6 C s 118 -0.895283 5 C s 218 0.891682 9 C s 136 0.866201 6 C s 83 0.857200 4 C s 217 -0.798940 9 C s Vector 416 Occ=0.000000D+00 E= 3.583766D+01 MO Center= -6.7D-01, 1.1D-01, 1.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 245 -1.727521 10 N s 244 1.613327 10 N s 29 -1.523798 2 N s 28 1.423209 2 N s 149 0.951947 6 C s 95 -0.798754 4 C s 257 -0.776633 10 N s 227 -0.632367 9 C px 145 -0.498455 6 C s 228 0.497185 9 C py Vector 417 Occ=0.000000D+00 E= 3.585113D+01 MO Center= -6.8D-01, -4.6D-01, -7.8D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 -1.728139 2 N s 28 1.613418 2 N s 245 1.524711 10 N s 244 -1.423354 10 N s 41 -0.839474 2 N s 257 0.730493 10 N s 172 -0.678780 7 C s 93 -0.672519 4 C py 228 -0.668033 9 C py 118 0.648125 5 C s Vector 418 Occ=0.000000D+00 E= 5.023842D+01 MO Center= -1.0D+00, 4.5D-01, 7.6D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.611819 10 N s 272 1.332631 11 O s 271 -1.276445 11 O s 41 1.261922 2 N s 299 1.166541 12 O s 298 -1.117382 12 O s 56 1.073048 3 O s 55 -1.027833 3 O s 2 0.936331 1 O s 1 -0.896953 1 O s Vector 419 Occ=0.000000D+00 E= 5.025191D+01 MO Center= -8.6D-01, -8.5D-01, -1.4D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.597061 2 N s 2 1.334672 1 O s 257 -1.332705 10 N s 1 -1.278123 1 O s 56 1.267685 3 O s 55 -1.213874 3 O s 299 -1.063343 12 O s 298 1.018197 12 O s 272 -0.922229 11 O s 271 0.883065 11 O s Vector 420 Occ=0.000000D+00 E= 5.026990D+01 MO Center= 1.7D+00, 1.8D+00, 1.0D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 -2.205552 8 O s 190 2.108011 8 O s 199 -1.021734 8 O s 145 0.762521 6 C s 174 0.757761 7 C py 173 0.743447 7 C px 118 -0.738195 5 C s 272 -0.678392 11 O s 271 0.649291 11 O s 334 -0.613644 13 C s Vector 421 Occ=0.000000D+00 E= 5.033224D+01 MO Center= -7.4D-01, 4.7D-01, -1.6D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 353 -2.250170 14 O s 352 2.151147 14 O s 361 -0.951458 14 O s 334 0.511487 13 C s 299 -0.450990 12 O s 298 0.431030 12 O s 337 -0.429779 13 C pz 357 0.394765 14 O s 191 -0.354752 8 O s 364 -0.353282 14 O pz Vector 422 Occ=0.000000D+00 E= 5.035875D+01 MO Center= -1.0D+00, -4.5D-01, -7.5D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.278891 3 O s 55 -1.221503 3 O s 2 -1.188147 1 O s 1 1.134919 1 O s 272 -1.106470 11 O s 299 1.088397 12 O s 271 1.056792 11 O s 298 -1.039551 12 O s 92 -0.554894 4 C px 14 0.540776 1 O s Vector 423 Occ=0.000000D+00 E= 5.036243D+01 MO Center= -7.7D-01, 7.5D-02, 1.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 299 -1.275993 12 O s 298 1.218630 12 O s 2 -1.158481 1 O s 1 1.106496 1 O s 272 1.071899 11 O s 56 1.057424 3 O s 271 -1.023687 11 O s 55 -1.009888 3 O s 334 -0.760580 13 C s 307 -0.509165 12 O s center of mass -------------- x = -0.04269760 y = 0.01699280 z = 0.00326821 moments of inertia (a.u.) ------------------ 3484.810662722254 -194.476053491623 -430.207140796877 -194.476053491623 1820.266470413923 -881.147735612898 -430.207140796877 -881.147735612898 4095.388120440940 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -52.000000 -52.000000 103.000000 1 1 0 0 2.067535 0.883280 0.883280 0.300975 1 0 1 0 0.253369 -0.531374 -0.531374 1.316117 1 0 0 1 0.601684 0.045991 0.045991 0.509701 2 2 0 0 -62.778755 -359.397853 -359.397853 656.016950 2 1 1 0 -1.792908 -46.965492 -46.965492 92.138075 2 1 0 1 0.155891 -115.011637 -115.011637 230.179166 2 0 2 0 -94.476858 -776.002486 -776.002486 1457.528113 2 0 1 1 -11.538949 -226.197754 -226.197754 440.856560 2 0 0 2 -67.861571 -190.013185 -190.013185 312.164800 Line search: step= 1.00 grad=-1.4D-03 hess= 5.8D-04 energy= -791.766668 mode=downhill new step= 1.22 predicted energy= -791.766696 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 -------- 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 -0.14578921 -3.58754394 -0.80440540 2 N 7.0000 -0.72309512 -2.49392288 -0.70378147 3 O 8.0000 -1.93945087 -2.38159706 -0.87489919 4 C 6.0000 0.01772301 -1.34383420 -0.36862725 5 C 6.0000 1.34047236 -1.47288352 -0.03612209 6 C 6.0000 2.07712973 -0.39186859 0.42460089 7 C 6.0000 1.44393719 0.82993436 0.68812036 8 O 8.0000 2.17398630 1.83160156 1.23275369 9 C 6.0000 0.10066600 1.00183239 0.37446510 10 N 7.0000 -0.62108126 2.14365484 0.72479535 11 O 8.0000 -1.74652713 2.30157901 0.20071636 12 O 8.0000 -0.16785205 2.96106664 1.52572041 13 C 6.0000 -0.66606820 -0.02495759 -0.41428505 14 O 8.0000 -0.82266761 0.37543583 -1.78891441 15 H 1.0000 1.79087136 -2.45152210 -0.13202292 16 H 1.0000 3.13941905 -0.48609995 0.62445294 17 H 1.0000 3.04618839 1.47365493 1.42433006 18 H 1.0000 -1.66584091 -0.10831306 0.01599315 19 H 1.0000 -1.40466830 1.14480783 -1.73828596 Atomic Mass ----------- O 15.994910 N 14.003070 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 928.0329531427 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.3656447381 1.3498777802 0.5258121924 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 27 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 27 5s4p2d O 6-311++G(2d,2p) 11 27 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 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: 428 number of shells: 184 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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: 911 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 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.04435E-06 Largest S eigenvalue : 8.67930E-06 !! The overlap matrix has 5 vectors deemed linearly dependent with eigenvalues: 1.04D-06 1.90D-06 2.11D-06 7.53D-06 8.68D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Time after variat. SCF: 978.5 Time prior to 1st pass: 978.5 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62248746 Stack Space remaining (MW): 62.26 62256420 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -791.7663868719 -1.72D+03 2.12D-04 1.62D-03 986.1 d= 0,ls=0.0,diis 2 -791.7666879604 -3.01D-04 2.99D-05 4.62D-05 993.5 d= 0,ls=0.0,diis 3 -791.7666886538 -6.93D-07 1.58D-05 7.04D-05 1000.8 d= 0,ls=0.0,diis 4 -791.7666947481 -6.09D-06 5.01D-06 6.70D-06 1008.3 d= 0,ls=0.0,diis 5 -791.7666952569 -5.09D-07 2.61D-06 1.79D-06 1015.9 Total DFT energy = -791.766695256854 One electron energy = -2942.631210161775 Coulomb energy = 1322.013309398361 Exchange-Corr. energy = -99.181747636158 Nuclear repulsion energy = 928.032953142717 Numeric. integr. density = 103.999982421533 Total iterative time = 37.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.913752D+01 MO Center= 2.2D+00, 1.8D+00, 1.2D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.551691 8 O s 191 0.469515 8 O s Vector 2 Occ=2.000000D+00 E=-1.907797D+01 MO Center= -1.7D+00, 2.3D+00, 2.0D-01, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.551635 11 O s 272 0.469552 11 O s Vector 3 Occ=2.000000D+00 E=-1.907742D+01 MO Center= -1.9D+00, -2.4D+00, -8.7D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.551670 3 O s 56 0.469583 3 O s 41 -0.026249 2 N s Vector 4 Occ=2.000000D+00 E=-1.907700D+01 MO Center= -1.7D-01, 3.0D+00, 1.5D+00, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.551629 12 O s 299 0.469547 12 O s 257 -0.029492 10 N s Vector 5 Occ=2.000000D+00 E=-1.907376D+01 MO Center= -1.5D-01, -3.6D+00, -8.0D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.551674 1 O s 2 0.469581 1 O s 41 -0.026560 2 N s Vector 6 Occ=2.000000D+00 E=-1.906590D+01 MO Center= -8.2D-01, 3.8D-01, -1.8D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 0.551694 14 O s 353 0.469539 14 O s Vector 7 Occ=2.000000D+00 E=-1.446628D+01 MO Center= -6.2D-01, 2.1D+00, 7.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 0.557912 10 N s 245 0.465539 10 N s Vector 8 Occ=2.000000D+00 E=-1.446345D+01 MO Center= -7.2D-01, -2.5D+00, -7.0D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.557912 2 N s 29 0.465543 2 N s Vector 9 Occ=2.000000D+00 E=-1.019121D+01 MO Center= 1.4D+00, 8.3D-01, 6.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.563376 7 C s 164 0.463073 7 C s 95 -0.027325 4 C s Vector 10 Occ=2.000000D+00 E=-1.015612D+01 MO Center= -6.7D-01, -2.5D-02, -4.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 0.563479 13 C s 326 0.462999 13 C s Vector 11 Occ=2.000000D+00 E=-1.012898D+01 MO Center= 1.0D-01, 1.0D+00, 3.7D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 0.563285 9 C s 218 0.463046 9 C s Vector 12 Occ=2.000000D+00 E=-1.012481D+01 MO Center= 3.5D-02, -1.3D+00, -3.6D-01, r^2= 5.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 0.559584 4 C s 83 0.460064 4 C s 109 0.064254 5 C s 110 0.052957 5 C s Vector 13 Occ=2.000000D+00 E=-1.012166D+01 MO Center= 1.3D+00, -1.5D+00, -4.0D-02, r^2= 5.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 0.559492 5 C s 110 0.460028 5 C s 82 -0.064394 4 C s 83 -0.052840 4 C s Vector 14 Occ=2.000000D+00 E=-1.010241D+01 MO Center= 2.1D+00, -3.9D-01, 4.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 0.563170 6 C s 137 0.463036 6 C s 149 0.028400 6 C s 95 -0.027177 4 C s Vector 15 Occ=2.000000D+00 E=-1.105556D+00 MO Center= -7.4D-01, 2.3D+00, 7.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.400903 10 N s 303 0.268118 12 O s 276 0.247641 11 O s 257 0.214977 10 N s 307 0.205515 12 O s 280 0.186760 11 O s 253 0.162804 10 N s 245 -0.143467 10 N s 311 -0.106563 12 O s 299 -0.095606 12 O s Vector 16 Occ=2.000000D+00 E=-1.104050D+00 MO Center= -8.9D-01, -2.7D+00, -7.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.401559 2 N s 60 0.266184 3 O s 6 0.253146 1 O s 41 0.215635 2 N s 64 0.199755 3 O s 10 0.193864 1 O s 37 0.155225 2 N s 29 -0.143574 2 N s 14 -0.102554 1 O s 68 -0.098682 3 O s Vector 17 Occ=2.000000D+00 E=-1.000155D+00 MO Center= 2.1D+00, 1.6D+00, 1.1D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 0.502743 8 O s 199 0.422768 8 O s 191 -0.176546 8 O s 168 0.173768 7 C s 190 -0.109702 8 O s 399 0.088039 17 H s 173 -0.087127 7 C px 226 -0.082143 9 C s 197 -0.079247 8 O py 174 -0.078555 7 C py Vector 18 Occ=2.000000D+00 E=-9.263027D-01 MO Center= -8.3D-01, 1.1D+00, -1.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 357 0.282191 14 O s 303 -0.267273 12 O s 276 0.256128 11 O s 361 0.240004 14 O s 307 -0.228687 12 O s 280 0.223521 11 O s 6 -0.130743 1 O s 330 0.116531 13 C s 10 -0.109991 1 O s 60 0.110362 3 O s Vector 19 Occ=2.000000D+00 E=-9.215600D-01 MO Center= -8.9D-01, -1.9D+00, -5.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.329248 1 O s 60 -0.321864 3 O s 10 0.287356 1 O s 64 -0.279832 3 O s 34 0.157360 2 N px 276 0.153463 11 O s 303 -0.147936 12 O s 280 0.135103 11 O s 307 -0.128064 12 O s 2 -0.115565 1 O s Vector 20 Occ=2.000000D+00 E=-9.126737D-01 MO Center= -8.8D-01, 7.8D-01, -8.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 357 0.406322 14 O s 361 0.345058 14 O s 276 -0.211435 11 O s 280 -0.183830 11 O s 303 0.175793 12 O s 307 0.155228 12 O s 353 -0.142867 14 O s 330 0.135711 13 C s 60 -0.101457 3 O s 284 0.095812 11 O s Vector 21 Occ=2.000000D+00 E=-7.696475D-01 MO Center= 5.4D-01, -2.9D-01, 3.8D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.217530 4 C s 114 0.211688 5 C s 222 0.196455 9 C s 95 0.187521 4 C s 141 0.175771 6 C s 168 0.164859 7 C s 41 -0.159435 2 N s 149 -0.158490 6 C s 91 0.152127 4 C s 226 0.146356 9 C s Vector 22 Occ=2.000000D+00 E=-7.180372D-01 MO Center= -1.2D-02, 1.6D-01, 1.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 222 0.266212 9 C s 257 -0.244398 10 N s 87 -0.215046 4 C s 41 0.179851 2 N s 114 -0.153235 5 C s 226 0.147738 9 C s 253 0.143696 10 N s 276 -0.126413 11 O s 280 -0.126327 11 O s 251 -0.123135 10 N py Vector 23 Occ=2.000000D+00 E=-6.786717D-01 MO Center= 6.8D-01, -4.8D-01, 9.0D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.280600 6 C s 87 -0.158318 4 C s 145 0.157846 6 C s 168 0.150989 7 C s 41 0.145783 2 N s 37 -0.137436 2 N s 114 0.130946 5 C s 33 -0.116942 2 N s 60 0.113232 3 O s 137 -0.111490 6 C s Vector 24 Occ=2.000000D+00 E=-5.921034D-01 MO Center= 4.2D-01, 3.9D-01, 2.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 0.238262 5 C s 168 -0.204399 7 C s 249 0.197937 10 N s 253 0.191903 10 N s 330 -0.184576 13 C s 118 0.150724 5 C s 280 -0.140529 11 O s 276 -0.138553 11 O s 307 -0.135708 12 O s 303 -0.129148 12 O s Vector 25 Occ=2.000000D+00 E=-5.870829D-01 MO Center= 9.6D-02, -3.9D-01, -1.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.263078 13 C s 168 -0.202494 7 C s 37 -0.196572 2 N s 33 -0.194560 2 N s 334 0.156298 13 C s 10 0.146812 1 O s 172 -0.147033 7 C s 6 0.140604 1 O s 64 0.128434 3 O s 89 0.125750 4 C py Vector 26 Occ=2.000000D+00 E=-5.297252D-01 MO Center= 1.2D+00, -6.8D-02, 3.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.228590 6 C s 145 0.208421 6 C s 149 -0.199143 6 C s 95 0.187879 4 C s 114 -0.179078 5 C s 118 -0.150682 5 C s 196 0.138720 8 O px 33 0.122860 2 N s 170 -0.121793 7 C py 64 -0.116113 3 O s Vector 27 Occ=2.000000D+00 E=-4.700051D-01 MO Center= 6.6D-01, 6.9D-01, 3.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 0.185593 8 O px 222 0.166066 9 C s 226 0.154904 9 C s 249 -0.140906 10 N s 253 -0.140416 10 N s 280 0.131889 11 O s 10 -0.131178 1 O s 307 0.129114 12 O s 169 -0.128437 7 C px 200 0.126601 8 O px Vector 28 Occ=2.000000D+00 E=-4.561389D-01 MO Center= 2.9D-01, 6.7D-01, 4.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.202210 12 O s 303 0.169508 12 O s 249 -0.165078 10 N s 280 0.150301 11 O s 253 -0.143420 10 N s 276 0.128268 11 O s 87 -0.120688 4 C s 334 0.121138 13 C s 91 -0.119652 4 C s 196 -0.116421 8 O px Vector 29 Occ=2.000000D+00 E=-4.349756D-01 MO Center= -6.6D-01, -1.3D+00, -4.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.392091 6 C s 95 0.360680 4 C s 64 -0.233508 3 O s 10 -0.210048 1 O s 60 -0.196643 3 O s 6 -0.174817 1 O s 33 0.170028 2 N s 37 0.152884 2 N s 61 0.143902 3 O px 35 -0.129639 2 N py Vector 30 Occ=2.000000D+00 E=-4.155401D-01 MO Center= -3.0D-01, -3.8D-02, -1.5D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.126916 2 N pz 250 -0.123888 10 N px 280 -0.117407 11 O s 10 -0.111088 1 O s 340 0.106822 13 C py 35 -0.105276 2 N py 276 -0.100346 11 O s 333 0.098347 13 C pz 252 0.097772 10 N pz 359 0.096220 14 O py Vector 31 Occ=2.000000D+00 E=-4.028391D-01 MO Center= -6.2D-02, 9.2D-01, 4.6D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 -0.219627 10 N pz 95 0.216726 4 C s 149 -0.200736 6 C s 307 0.161201 12 O s 248 -0.139484 10 N pz 303 0.130828 12 O s 305 0.130131 12 O py 256 -0.123592 10 N pz 169 0.120231 7 C px 10 -0.112816 1 O s Vector 32 Occ=2.000000D+00 E=-4.019971D-01 MO Center= -4.9D-01, -2.9D-01, 3.8D-03, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.216498 2 N pz 251 0.169579 10 N py 32 0.137196 2 N pz 40 0.131420 2 N pz 252 -0.118410 10 N pz 63 0.116757 3 O pz 306 -0.111226 12 O pz 247 0.107659 10 N py 9 0.104776 1 O pz 67 0.087670 3 O pz Vector 33 Occ=2.000000D+00 E=-3.940638D-01 MO Center= -3.5D-01, -3.0D-01, -1.2D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.173981 11 O s 250 0.159532 10 N px 276 0.132891 11 O s 87 0.131531 4 C s 34 -0.120209 2 N px 64 -0.117543 3 O s 380 -0.112785 15 H s 332 -0.110796 13 C py 116 0.103311 5 C py 246 0.102386 10 N px Vector 34 Occ=2.000000D+00 E=-3.838429D-01 MO Center= -7.1D-01, -4.2D-01, -3.2D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.237572 6 C s 95 -0.211194 4 C s 10 0.182987 1 O s 280 -0.168613 11 O s 64 -0.149875 3 O s 307 0.148295 12 O s 6 0.137812 1 O s 276 -0.126439 11 O s 8 -0.123590 1 O py 61 0.123543 3 O px Vector 35 Occ=2.000000D+00 E=-3.771515D-01 MO Center= -7.7D-01, 5.4D-01, -2.1D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.191254 12 O s 36 0.149341 2 N pz 306 0.142490 12 O pz 303 0.132006 12 O s 251 -0.130829 10 N py 359 -0.131014 14 O py 361 0.127992 14 O s 358 0.126809 14 O px 250 -0.118764 10 N px 420 -0.118908 19 H s Vector 36 Occ=2.000000D+00 E=-3.658888D-01 MO Center= 3.3D-01, -1.1D+00, -1.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.197976 3 O s 61 -0.169161 3 O px 34 0.165580 2 N px 149 0.164526 6 C s 199 0.154702 8 O s 95 -0.152347 4 C s 116 0.149212 5 C py 197 0.142725 8 O py 60 0.135746 3 O s 380 -0.133067 15 H s Vector 37 Occ=2.000000D+00 E=-3.401291D-01 MO Center= 8.5D-01, 8.6D-02, 7.0D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 142 0.196641 6 C px 331 0.175890 13 C px 390 0.175392 16 H s 138 0.135931 6 C px 389 0.120607 16 H s 327 0.115678 13 C px 41 0.099511 2 N s 146 0.098700 6 C px 410 -0.098475 18 H s 170 0.096509 7 C py Vector 38 Occ=2.000000D+00 E=-3.263447D-01 MO Center= 1.0D+00, 5.6D-01, 3.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.179753 8 O pz 149 0.164643 6 C s 95 -0.157172 4 C s 202 0.155364 8 O pz 171 0.128787 7 C pz 332 -0.125410 13 C py 197 -0.120616 8 O py 194 0.119798 8 O pz 199 -0.109026 8 O s 142 0.097113 6 C px Vector 39 Occ=2.000000D+00 E=-3.108427D-01 MO Center= 8.9D-01, 7.0D-01, 3.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.377103 6 C s 95 0.356529 4 C s 198 -0.203652 8 O pz 202 -0.180088 8 O pz 171 -0.147024 7 C pz 332 -0.137920 13 C py 194 -0.135881 8 O pz 196 0.132307 8 O px 233 0.124517 9 C pz 200 0.109863 8 O px Vector 40 Occ=2.000000D+00 E=-2.930777D-01 MO Center= 1.3D+00, 2.8D-01, 3.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 197 0.222658 8 O py 201 0.172152 8 O py 199 0.154173 8 O s 115 -0.153268 5 C px 193 0.150764 8 O py 149 0.127483 6 C s 95 -0.121789 4 C s 88 0.117480 4 C px 111 -0.107029 5 C px 390 0.107348 16 H s Vector 41 Occ=2.000000D+00 E=-2.689146D-01 MO Center= 8.8D-01, 2.4D-01, -6.6D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.280294 6 C s 95 0.265678 4 C s 360 0.172016 14 O pz 197 -0.163228 8 O py 170 0.145244 7 C py 364 0.144739 14 O pz 199 -0.143283 8 O s 361 -0.135484 14 O s 116 0.132606 5 C py 201 -0.131791 8 O py Vector 42 Occ=2.000000D+00 E=-2.404094D-01 MO Center= -2.2D-01, -2.3D-02, -6.7D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 361 0.210230 14 O s 95 -0.184173 4 C s 149 0.176661 6 C s 359 -0.169127 14 O py 360 -0.149082 14 O pz 357 0.138525 14 O s 363 -0.139077 14 O py 364 -0.128160 14 O pz 420 -0.128460 19 H s 355 -0.116345 14 O py Vector 43 Occ=2.000000D+00 E=-2.154773D-01 MO Center= 1.0D+00, -5.1D-01, 5.9D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.212101 5 C pz 144 0.175156 6 C pz 198 -0.162279 8 O pz 121 0.155011 5 C pz 202 -0.149018 8 O pz 148 0.135387 6 C pz 113 0.132746 5 C pz 149 -0.129585 6 C s 90 0.121670 4 C pz 95 0.114216 4 C s Vector 44 Occ=2.000000D+00 E=-1.847377D-01 MO Center= -8.6D-01, 1.7D+00, 3.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 0.364499 10 N s 278 0.248990 11 O py 282 0.234571 11 O py 274 0.171100 11 O py 305 0.166011 12 O py 284 -0.162116 11 O s 304 -0.153080 12 O px 308 -0.148005 12 O px 309 0.143078 12 O py 232 -0.128025 9 C py Vector 45 Occ=2.000000D+00 E=-1.821801D-01 MO Center= -8.9D-01, -2.1D+00, -6.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.310916 2 N s 62 -0.225322 3 O py 66 -0.214338 3 O py 7 -0.173432 1 O px 11 -0.172878 1 O px 8 -0.168128 1 O py 58 -0.154865 3 O py 12 -0.141041 1 O py 9 -0.128814 1 O pz 97 0.119771 4 C py Vector 46 Occ=2.000000D+00 E=-1.767886D-01 MO Center= -9.7D-01, -1.4D+00, -4.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.293041 6 C s 95 -0.280901 4 C s 9 0.260134 1 O pz 63 -0.255207 3 O pz 13 0.238399 1 O pz 67 -0.232297 3 O pz 5 0.174854 1 O pz 59 -0.171421 3 O pz 278 -0.137586 11 O py 282 -0.128358 11 O py Vector 47 Occ=2.000000D+00 E=-1.764242D-01 MO Center= -9.8D-01, 1.2D+00, 3.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 0.244387 11 O pz 283 0.228554 11 O pz 306 -0.171175 12 O pz 275 0.165217 11 O pz 257 0.160186 10 N s 310 -0.159776 12 O pz 305 0.151536 12 O py 309 0.135421 12 O py 277 -0.129968 11 O px 63 0.128256 3 O pz Vector 48 Occ=2.000000D+00 E=-1.636404D-01 MO Center= -8.7D-01, -2.1D-01, -9.3D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 0.241860 14 O px 362 0.224657 14 O px 359 0.181723 14 O py 363 0.176060 14 O py 62 0.165998 3 O py 354 0.163509 14 O px 66 0.149284 3 O py 149 0.123490 6 C s 355 0.122694 14 O py 95 -0.115191 4 C s Vector 49 Occ=2.000000D+00 E=-1.565373D-01 MO Center= -8.4D-01, 1.2D+00, 4.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 0.264169 12 O px 308 0.239213 12 O px 278 0.209764 11 O py 282 0.205019 11 O py 300 0.180162 12 O px 62 -0.172652 3 O py 66 -0.163431 3 O py 274 0.141669 11 O py 279 0.133555 11 O pz 309 -0.129622 12 O py Vector 50 Occ=2.000000D+00 E=-1.520953D-01 MO Center= -7.5D-01, -1.2D+00, -4.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.351366 6 C s 95 -0.310098 4 C s 7 0.249555 1 O px 11 0.231393 1 O px 62 -0.226812 3 O py 66 -0.215979 3 O py 3 0.170499 1 O px 304 -0.162759 12 O px 58 -0.154007 3 O py 308 -0.151445 12 O px Vector 51 Occ=2.000000D+00 E=-1.362924D-01 MO Center= 4.7D-01, 3.4D-01, 1.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 0.203052 9 C pz 198 -0.160784 8 O pz 202 -0.154678 8 O pz 171 0.152373 7 C pz 90 -0.148774 4 C pz 175 0.135917 7 C pz 229 0.135789 9 C pz 221 0.127703 9 C pz 117 -0.120464 5 C pz 94 -0.119359 4 C pz Vector 52 Occ=2.000000D+00 E=-7.876984D-02 MO Center= 3.9D-01, -2.9D-01, 5.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 148 -0.216431 6 C pz 94 0.204395 4 C pz 144 -0.204720 6 C pz 90 0.200650 4 C pz 95 0.180172 4 C s 149 -0.173232 6 C s 225 0.162418 9 C pz 229 0.152441 9 C pz 140 -0.130940 6 C pz 152 -0.129348 6 C pz Vector 53 Occ=0.000000D+00 E= 4.648214D-02 MO Center= 3.0D-02, -1.8D-01, 1.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.249051 5 C pz 175 -0.214872 7 C pz 40 -0.203946 2 N pz 121 0.199976 5 C pz 260 0.186211 10 N pz 341 0.185351 13 C pz 36 -0.182187 2 N pz 98 -0.177674 4 C pz 171 -0.170057 7 C pz 117 0.169072 5 C pz Vector 54 Occ=0.000000D+00 E= 8.062162D-02 MO Center= 4.3D+00, 4.6D-01, 1.4D+00, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 3.901521 16 H s 150 -3.459935 6 C px 95 -3.396309 4 C s 149 1.700028 6 C s 231 -1.633989 9 C px 402 1.323946 17 H s 96 -1.237805 4 C px 230 -1.162773 9 C s 176 -0.990395 7 C s 257 -0.887026 10 N s Vector 55 Occ=0.000000D+00 E= 9.033017D-02 MO Center= -2.1D-01, -1.6D-01, -6.4D-03, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.248510 6 C s 392 -0.834796 16 H s 95 -0.783802 4 C s 340 -0.683448 13 C py 422 0.476763 19 H s 152 0.468642 6 C pz 150 0.440243 6 C px 177 -0.439062 7 C px 412 -0.417226 18 H s 233 -0.348838 9 C pz Vector 56 Occ=0.000000D+00 E= 1.102189D-01 MO Center= 3.5D+00, -1.4D+00, 6.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 4.042384 15 H s 392 3.507717 16 H s 124 3.193546 5 C py 149 -2.865450 6 C s 402 -2.468146 17 H s 150 -2.388905 6 C px 177 2.329961 7 C px 122 -1.615237 5 C s 340 1.506416 13 C py 178 1.218577 7 C py Vector 57 Occ=0.000000D+00 E= 1.254955D-01 MO Center= -1.6D+00, 8.1D-01, -8.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 3.738734 18 H s 392 -2.817003 16 H s 339 2.701832 13 C px 95 -2.422358 4 C s 422 2.159995 19 H s 150 1.982653 6 C px 338 -1.953022 13 C s 340 -1.887713 13 C py 149 1.599287 6 C s 365 1.339097 14 O s Vector 58 Occ=0.000000D+00 E= 1.371527D-01 MO Center= 1.5D+00, -6.2D-01, -8.9D-02, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 6.738664 16 H s 382 -5.793794 15 H s 150 -4.355998 6 C px 124 -4.176473 5 C py 149 -2.704204 6 C s 123 2.490601 5 C px 412 -1.995451 18 H s 402 -1.970038 17 H s 422 1.978571 19 H s 340 -1.855809 13 C py Vector 59 Occ=0.000000D+00 E= 1.464234D-01 MO Center= 1.2D-01, -7.0D-01, 6.5D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 -5.361208 18 H s 382 5.305948 15 H s 392 -4.385500 16 H s 339 -3.937459 13 C px 124 3.551641 5 C py 150 2.786940 6 C px 341 2.159802 13 C pz 123 -2.001982 5 C px 402 1.920371 17 H s 177 -1.841276 7 C px Vector 60 Occ=0.000000D+00 E= 1.664263D-01 MO Center= 7.8D-01, 8.0D-01, 2.7D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.553722 10 N s 231 5.552694 9 C px 150 4.946045 6 C px 392 -3.949821 16 H s 41 3.575825 2 N s 149 -3.445386 6 C s 177 -3.357119 7 C px 96 3.040784 4 C px 338 -2.892983 13 C s 402 2.783780 17 H s Vector 61 Occ=0.000000D+00 E= 1.708592D-01 MO Center= 1.3D-01, -5.8D-01, 4.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.499418 6 C s 231 -3.281840 9 C px 257 -3.210185 10 N s 95 -2.395254 4 C s 150 -2.159575 6 C px 412 -1.993800 18 H s 338 1.628823 13 C s 178 1.599379 7 C py 392 1.476504 16 H s 98 -1.183858 4 C pz Vector 62 Occ=0.000000D+00 E= 1.747852D-01 MO Center= 9.6D-01, -1.8D-01, -5.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.528964 4 C py 41 3.239614 2 N s 232 2.420347 9 C py 340 -2.384473 13 C py 422 1.476555 19 H s 341 1.390827 13 C pz 152 1.231668 6 C pz 14 -1.217091 1 O s 233 -1.203720 9 C pz 42 1.092425 2 N px Vector 63 Occ=0.000000D+00 E= 1.799466D-01 MO Center= 1.2D+00, 3.7D-01, 7.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 4.040398 2 N s 232 3.879083 9 C py 97 2.493717 4 C py 150 -2.242758 6 C px 257 -2.165045 10 N s 177 -2.087559 7 C px 203 2.013588 8 O s 402 2.015634 17 H s 338 -1.900073 13 C s 392 1.824118 16 H s Vector 64 Occ=0.000000D+00 E= 1.843288D-01 MO Center= 2.7D+00, -9.7D-02, 6.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 21.064117 4 C s 149 -20.687373 6 C s 150 10.970712 6 C px 392 -7.884667 16 H s 231 7.538727 9 C px 97 7.287236 4 C py 96 7.083458 4 C px 41 5.611052 2 N s 177 4.629740 7 C px 230 4.490935 9 C s Vector 65 Occ=0.000000D+00 E= 2.000240D-01 MO Center= 1.1D+00, -9.4D-01, -1.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.418708 6 C s 41 -1.708131 2 N s 125 -1.639716 5 C pz 177 -1.419360 7 C px 97 -1.351582 4 C py 341 1.246351 13 C pz 98 -1.122951 4 C pz 412 -1.085909 18 H s 392 -1.061378 16 H s 95 -0.996143 4 C s Vector 66 Occ=0.000000D+00 E= 2.059377D-01 MO Center= 8.6D-01, -2.6D-01, 1.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 5.281107 9 C py 257 -5.157033 10 N s 149 -4.766221 6 C s 95 4.678407 4 C s 178 -3.037095 7 C py 341 2.386126 13 C pz 179 -2.201424 7 C pz 412 -1.866361 18 H s 14 -1.814799 1 O s 124 1.749261 5 C py Vector 67 Occ=0.000000D+00 E= 2.104978D-01 MO Center= 1.7D+00, -6.6D-01, 2.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.219655 6 C s 150 6.294936 6 C px 177 -6.052422 7 C px 392 -6.044568 16 H s 382 -4.656972 15 H s 124 -4.527794 5 C py 340 -3.458880 13 C py 338 3.066329 13 C s 95 -2.905628 4 C s 122 2.684503 5 C s Vector 68 Occ=0.000000D+00 E= 2.128759D-01 MO Center= 8.4D-01, 9.4D-01, 1.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 3.165263 13 C py 178 -2.766522 7 C py 231 -2.562358 9 C px 179 2.156861 7 C pz 97 -1.955881 4 C py 41 -1.857268 2 N s 152 -1.565977 6 C pz 311 -1.525084 12 O s 233 -1.340671 9 C pz 259 1.340797 10 N py Vector 69 Occ=0.000000D+00 E= 2.191706D-01 MO Center= 8.5D-01, -1.3D-01, 5.9D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 19.203120 4 C s 149 -18.306174 6 C s 178 -8.758024 7 C py 230 6.013307 9 C s 257 -5.937109 10 N s 41 -5.351470 2 N s 123 5.100831 5 C px 340 4.499726 13 C py 150 4.320870 6 C px 392 -4.227391 16 H s Vector 70 Occ=0.000000D+00 E= 2.315898D-01 MO Center= -5.8D-01, 4.6D-01, -2.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.387213 4 C s 339 -6.341338 13 C px 149 -6.220851 6 C s 340 4.435647 13 C py 412 -3.966557 18 H s 178 -2.884609 7 C py 230 2.877519 9 C s 233 -2.668159 9 C pz 257 -2.639438 10 N s 422 -2.547497 19 H s Vector 71 Occ=0.000000D+00 E= 2.328292D-01 MO Center= 2.7D-01, -3.3D-01, -3.6D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 5.364931 9 C pz 179 -4.738776 7 C pz 149 -4.580250 6 C s 257 -4.244088 10 N s 339 4.053851 13 C px 232 3.934343 9 C py 178 -3.616035 7 C py 412 3.276580 18 H s 95 3.197212 4 C s 341 -3.077892 13 C pz Vector 72 Occ=0.000000D+00 E= 2.420910D-01 MO Center= -3.1D-01, 5.2D-01, -1.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.120921 10 N s 339 -6.231993 13 C px 412 -5.983681 18 H s 232 -5.797926 9 C py 233 3.305120 9 C pz 284 -3.198655 11 O s 178 3.036213 7 C py 179 -2.865334 7 C pz 149 2.638004 6 C s 98 -2.376894 4 C pz Vector 73 Occ=0.000000D+00 E= 2.437522D-01 MO Center= -3.3D-01, -3.1D-01, 2.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 9.298054 10 N s 95 -7.900550 4 C s 149 7.843547 6 C s 232 -7.814557 9 C py 97 -7.137204 4 C py 123 -6.362607 5 C px 178 5.412744 7 C py 412 5.420507 18 H s 124 4.949426 5 C py 41 -4.712056 2 N s Vector 74 Occ=0.000000D+00 E= 2.493600D-01 MO Center= 1.2D+00, -7.0D-01, 1.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -41.876759 6 C s 95 38.210521 4 C s 177 11.981446 7 C px 123 11.533818 5 C px 178 -9.897930 7 C py 231 9.041721 9 C px 230 7.268860 9 C s 340 7.148733 13 C py 41 -6.484276 2 N s 257 6.236822 10 N s Vector 75 Occ=0.000000D+00 E= 2.523390D-01 MO Center= 9.6D-01, -7.8D-01, 1.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.239244 4 C s 124 9.534849 5 C py 41 -8.793115 2 N s 149 -7.904704 6 C s 382 6.919799 15 H s 340 6.574990 13 C py 151 -5.314323 6 C py 150 5.115529 6 C px 97 -4.122837 4 C py 392 -4.133026 16 H s Vector 76 Occ=0.000000D+00 E= 2.585335D-01 MO Center= -7.6D-02, -3.7D-02, 1.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -17.203029 6 C s 95 15.751201 4 C s 311 5.117257 12 O s 231 5.085195 9 C px 341 4.838146 13 C pz 340 4.575739 13 C py 257 -4.418224 10 N s 123 4.335253 5 C px 98 -4.140784 4 C pz 125 3.570749 5 C pz Vector 77 Occ=0.000000D+00 E= 2.652755D-01 MO Center= 3.8D-01, -4.4D-01, -5.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.038392 4 C s 149 -14.540997 6 C s 232 10.850388 9 C py 150 10.183289 6 C px 231 9.968151 9 C px 178 -9.003921 7 C py 392 -7.731158 16 H s 382 6.584134 15 H s 339 -6.490084 13 C px 338 -5.641275 13 C s Vector 78 Occ=0.000000D+00 E= 2.686873D-01 MO Center= -4.0D-01, -5.5D-01, -1.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -24.036783 6 C s 95 22.007491 4 C s 233 8.614840 9 C pz 341 -7.612913 13 C pz 340 7.465904 13 C py 98 6.810322 4 C pz 124 6.395439 5 C py 178 -5.864881 7 C py 177 5.721914 7 C px 123 5.571454 5 C px Vector 79 Occ=0.000000D+00 E= 2.701153D-01 MO Center= 1.5D+00, -9.3D-01, -3.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 11.309606 4 C s 149 -10.149653 6 C s 125 7.854665 5 C pz 98 -7.178198 4 C pz 179 5.942492 7 C pz 152 -5.678983 6 C pz 341 5.500352 13 C pz 233 -4.776659 9 C pz 382 3.969076 15 H s 178 -3.869634 7 C py Vector 80 Occ=0.000000D+00 E= 2.824077D-01 MO Center= 4.4D-01, -1.4D-01, 3.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 177 9.295835 7 C px 149 -9.229763 6 C s 95 8.843301 4 C s 123 6.260360 5 C px 150 -6.017051 6 C px 96 -5.400543 4 C px 124 4.700125 5 C py 258 4.086697 10 N px 231 -3.857454 9 C px 412 -3.407465 18 H s Vector 81 Occ=0.000000D+00 E= 2.883861D-01 MO Center= 1.1D+00, 6.5D-02, 4.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 7.329863 6 C px 392 -6.715120 16 H s 177 -6.546350 7 C px 41 6.341682 2 N s 149 5.549770 6 C s 95 -3.862811 4 C s 14 -3.644763 1 O s 178 -3.594065 7 C py 203 3.326312 8 O s 284 3.312999 11 O s Vector 82 Occ=0.000000D+00 E= 3.002200D-01 MO Center= -1.1D+00, -4.9D-01, -5.3D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 -11.564914 13 C py 42 10.560894 2 N px 68 9.586544 3 O s 257 7.878484 10 N s 284 -7.571071 11 O s 14 -7.023930 1 O s 258 -6.504172 10 N px 96 -6.370835 4 C px 341 -6.090719 13 C pz 43 -5.764712 2 N py Vector 83 Occ=0.000000D+00 E= 3.065840D-01 MO Center= -4.4D-01, 6.1D-02, 2.5D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -77.899064 6 C s 95 72.205521 4 C s 178 -22.544107 7 C py 231 18.612649 9 C px 123 17.395441 5 C px 177 16.965766 7 C px 230 14.846773 9 C s 232 13.956819 9 C py 340 13.112419 13 C py 233 9.472435 9 C pz Vector 84 Occ=0.000000D+00 E= 3.155629D-01 MO Center= 7.0D-01, 2.1D-01, 4.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 12.093174 10 N s 232 -6.550051 9 C py 311 -5.181130 12 O s 231 3.820592 9 C px 150 3.764141 6 C px 233 -3.524030 9 C pz 124 -3.253347 5 C py 341 3.104839 13 C pz 392 -3.003792 16 H s 149 -2.785812 6 C s Vector 85 Occ=0.000000D+00 E= 3.207279D-01 MO Center= 2.7D-01, 2.5D-01, -2.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 29.377949 6 C s 95 -22.955937 4 C s 231 -14.341002 9 C px 257 -9.804051 10 N s 96 -7.084277 4 C px 41 -6.767979 2 N s 150 -6.591139 6 C px 340 -6.583140 13 C py 97 -5.132741 4 C py 338 4.941382 13 C s Vector 86 Occ=0.000000D+00 E= 3.276279D-01 MO Center= 3.2D-01, -1.1D+00, -1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 15.827155 2 N s 97 12.875709 4 C py 340 -7.492410 13 C py 14 -7.056902 1 O s 124 -6.000688 5 C py 232 5.264970 9 C py 43 -5.037039 2 N py 231 -4.364567 9 C px 98 3.795821 4 C pz 382 -3.524855 15 H s Vector 87 Occ=0.000000D+00 E= 3.314127D-01 MO Center= -2.2D-01, -4.3D-01, 5.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.830262 4 C s 257 -8.089838 10 N s 149 -5.900783 6 C s 41 -5.402623 2 N s 230 4.796623 9 C s 232 4.595391 9 C py 150 4.090345 6 C px 412 -3.855007 18 H s 339 -3.525623 13 C px 392 -3.182825 16 H s Vector 88 Occ=0.000000D+00 E= 3.403663D-01 MO Center= 2.3D-01, -1.5D-01, -3.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 20.553483 6 C s 95 -18.531452 4 C s 97 -14.709429 4 C py 41 -13.901387 2 N s 257 12.809099 10 N s 232 -12.361120 9 C py 96 -7.282958 4 C px 233 -5.887390 9 C pz 150 -5.421183 6 C px 311 -5.274097 12 O s Vector 89 Occ=0.000000D+00 E= 3.498255D-01 MO Center= 3.0D-02, -3.9D-01, -6.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -8.664012 6 C s 95 7.973064 4 C s 150 7.087841 6 C px 231 5.648991 9 C px 124 -4.267758 5 C py 96 3.995833 4 C px 178 -3.672307 7 C py 392 -3.536145 16 H s 233 3.456786 9 C pz 97 3.277791 4 C py Vector 90 Occ=0.000000D+00 E= 3.536347D-01 MO Center= -3.7D-01, -5.5D-02, -4.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.893241 10 N s 95 -5.148720 4 C s 149 4.872987 6 C s 340 -3.999457 13 C py 41 -3.953279 2 N s 232 -2.765775 9 C py 98 -1.907124 4 C pz 230 -1.865193 9 C s 311 -1.712135 12 O s 258 1.665990 10 N px Vector 91 Occ=0.000000D+00 E= 3.602588D-01 MO Center= 7.2D-03, 3.2D-01, -6.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 25.874156 4 C s 149 -24.985055 6 C s 340 10.611257 13 C py 150 8.670402 6 C px 96 7.436249 4 C px 42 -6.388734 2 N px 231 5.872200 9 C px 230 5.590856 9 C s 178 -5.484311 7 C py 177 5.175384 7 C px Vector 92 Occ=0.000000D+00 E= 3.655892D-01 MO Center= -3.8D-01, -1.3D-01, -3.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 10.520109 2 N s 149 -8.503559 6 C s 95 7.898908 4 C s 97 7.486688 4 C py 98 7.342462 4 C pz 232 7.193927 9 C py 150 5.576829 6 C px 259 -4.191842 10 N py 96 4.161834 4 C px 178 -4.081706 7 C py Vector 93 Occ=0.000000D+00 E= 3.710818D-01 MO Center= 1.4D-02, 1.1D+00, 5.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 14.722771 10 N s 232 -7.589713 9 C py 231 6.308499 9 C px 284 -5.914681 11 O s 178 4.559602 7 C py 149 -4.275954 6 C s 179 4.147157 7 C pz 41 4.022392 2 N s 258 -3.841905 10 N px 233 -3.239519 9 C pz Vector 94 Occ=0.000000D+00 E= 3.784680D-01 MO Center= 1.3D-01, 9.0D-02, -7.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 25.038743 6 C s 95 -19.871111 4 C s 177 -11.928358 7 C px 257 -8.213978 10 N s 340 -7.983408 13 C py 123 -7.925518 5 C px 178 7.007282 7 C py 150 4.884401 6 C px 258 -4.841984 10 N px 124 -4.244648 5 C py Vector 95 Occ=0.000000D+00 E= 3.849824D-01 MO Center= 3.5D-01, 7.3D-01, 3.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -14.377499 6 C s 95 13.963792 4 C s 177 4.902675 7 C px 340 4.886521 13 C py 41 -3.708982 2 N s 150 3.681849 6 C px 178 -3.072885 7 C py 231 2.944457 9 C px 311 -2.700244 12 O s 98 2.398575 4 C pz Vector 96 Occ=0.000000D+00 E= 3.867352D-01 MO Center= 8.2D-02, 7.5D-01, 1.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 6.337265 13 C py 95 5.102857 4 C s 341 -4.415961 13 C pz 231 -4.154032 9 C px 177 3.758004 7 C px 232 -3.478600 9 C py 339 2.658936 13 C px 41 -2.610007 2 N s 233 2.578073 9 C pz 150 2.536799 6 C px Vector 97 Occ=0.000000D+00 E= 3.936178D-01 MO Center= 5.1D-01, -2.8D-01, 2.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 4.905817 2 N s 340 4.785750 13 C py 124 4.314589 5 C py 382 3.716140 15 H s 178 -3.081267 7 C py 150 2.988978 6 C px 95 2.915327 4 C s 260 2.903053 10 N pz 341 2.874719 13 C pz 149 -2.801312 6 C s Vector 98 Occ=0.000000D+00 E= 4.000605D-01 MO Center= 4.1D-01, -3.5D-01, 2.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.279013 6 C s 124 5.894844 5 C py 382 4.802529 15 H s 123 -4.744124 5 C px 150 4.621256 6 C px 392 -3.778118 16 H s 179 3.455311 7 C pz 177 -2.732506 7 C px 257 -2.706507 10 N s 381 2.609365 15 H s Vector 99 Occ=0.000000D+00 E= 4.051545D-01 MO Center= 4.6D-01, 2.0D-01, 4.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -18.781031 6 C s 95 17.783190 4 C s 257 9.128877 10 N s 150 7.000690 6 C px 177 6.967165 7 C px 97 5.345582 4 C py 231 5.029583 9 C px 98 4.513422 4 C pz 96 4.374143 4 C px 124 4.266941 5 C py Vector 100 Occ=0.000000D+00 E= 4.105794D-01 MO Center= 3.9D-01, 1.7D-01, 3.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.209005 4 C s 340 10.501389 13 C py 149 -8.338146 6 C s 232 -6.612058 9 C py 150 6.474311 6 C px 151 -5.082016 6 C py 177 5.055470 7 C px 97 -4.899780 4 C py 124 4.765828 5 C py 41 -4.719032 2 N s Vector 101 Occ=0.000000D+00 E= 4.129142D-01 MO Center= -1.9D-01, -1.5D-01, 1.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.867543 4 C s 149 -12.964020 6 C s 340 7.289976 13 C py 124 6.362972 5 C py 339 -5.498695 13 C px 177 4.430718 7 C px 412 -4.016313 18 H s 257 -3.561094 10 N s 341 3.513862 13 C pz 230 3.227249 9 C s Vector 102 Occ=0.000000D+00 E= 4.183219D-01 MO Center= 4.8D-02, -5.0D-01, -8.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 9.846736 6 C px 95 -8.582370 4 C s 257 8.565072 10 N s 231 7.184211 9 C px 177 -6.562946 7 C px 392 -6.515630 16 H s 149 6.382825 6 C s 123 -5.566886 5 C px 412 4.845962 18 H s 338 -4.213086 13 C s Vector 103 Occ=0.000000D+00 E= 4.255142D-01 MO Center= 1.1D-01, 1.5D-01, -9.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 58.908993 4 C s 149 -58.516307 6 C s 178 -19.424277 7 C py 232 17.657468 9 C py 41 -17.180514 2 N s 231 15.832905 9 C px 230 13.968471 9 C s 177 11.156814 7 C px 123 9.276273 5 C px 150 9.184910 6 C px Vector 104 Occ=0.000000D+00 E= 4.304552D-01 MO Center= -6.5D-02, -7.9D-02, -2.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 10.274739 2 N px 96 -8.468099 4 C px 68 7.273147 3 O s 43 -6.836384 2 N py 14 -6.477159 1 O s 340 -5.969102 13 C py 123 5.892962 5 C px 233 -5.861785 9 C pz 260 5.817630 10 N pz 150 -5.324665 6 C px Vector 105 Occ=0.000000D+00 E= 4.344585D-01 MO Center= -4.9D-01, 7.4D-01, 5.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -24.525590 6 C s 95 22.425602 4 C s 231 10.828067 9 C px 258 -10.180042 10 N px 233 9.132089 9 C pz 178 -8.954682 7 C py 123 8.095064 5 C px 230 8.002744 9 C s 311 7.575586 12 O s 260 -7.234293 10 N pz Vector 106 Occ=0.000000D+00 E= 4.410045D-01 MO Center= -8.2D-02, -1.0D+00, -4.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 28.147191 6 C s 95 -24.398463 4 C s 177 -10.509856 7 C px 123 -10.384578 5 C px 178 7.806681 7 C py 150 6.821066 6 C px 392 -5.623054 16 H s 340 -5.417062 13 C py 230 -4.136339 9 C s 41 4.011483 2 N s Vector 107 Occ=0.000000D+00 E= 4.435293D-01 MO Center= 4.7D-01, -9.5D-02, -1.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 9.185687 6 C s 203 7.730527 8 O s 177 -7.687360 7 C px 150 7.040240 6 C px 98 -6.268522 4 C pz 95 -6.155439 4 C s 123 -4.889158 5 C px 233 -4.751806 9 C pz 392 -4.723654 16 H s 44 4.441465 2 N pz Vector 108 Occ=0.000000D+00 E= 4.472302D-01 MO Center= 4.9D-02, -4.3D-01, -1.4D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 3.787240 5 C py 382 3.685934 15 H s 232 3.136297 9 C py 98 -3.110494 4 C pz 149 -2.988536 6 C s 177 2.995091 7 C px 259 -2.957348 10 N py 381 2.762530 15 H s 179 2.552385 7 C pz 203 -2.478498 8 O s Vector 109 Occ=0.000000D+00 E= 4.550056D-01 MO Center= -4.0D-01, 2.5D-01, -2.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 15.949793 6 C s 95 -12.464118 4 C s 233 -7.268006 9 C pz 232 -6.848938 9 C py 340 6.019593 13 C py 178 5.864546 7 C py 97 -5.520172 4 C py 123 -5.099439 5 C px 177 -4.847133 7 C px 257 -4.734818 10 N s Vector 110 Occ=0.000000D+00 E= 4.588343D-01 MO Center= 3.0D-01, -1.3D-01, 4.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 19.415307 6 C s 95 -14.640091 4 C s 124 -10.276333 5 C py 203 -8.399897 8 O s 340 -8.043747 13 C py 177 -6.574489 7 C px 233 -6.476846 9 C pz 382 -5.402243 15 H s 178 5.321125 7 C py 338 5.216431 13 C s Vector 111 Occ=0.000000D+00 E= 4.698390D-01 MO Center= -5.8D-01, 3.0D-01, -5.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 10.236134 13 C px 231 -7.281464 9 C px 177 6.647098 7 C px 179 5.548776 7 C pz 258 5.278555 10 N px 412 5.039466 18 H s 68 4.779903 3 O s 43 -3.871073 2 N py 42 3.618033 2 N px 233 -3.393170 9 C pz Vector 112 Occ=0.000000D+00 E= 4.741851D-01 MO Center= -1.1D-01, -1.3D-01, 1.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.565364 4 C s 149 -13.606013 6 C s 96 6.636716 4 C px 150 6.405550 6 C px 42 -6.272419 2 N px 258 -5.335200 10 N px 98 5.191445 4 C pz 231 4.948444 9 C px 97 4.780947 4 C py 151 -4.615105 6 C py Vector 113 Occ=0.000000D+00 E= 4.791689D-01 MO Center= -1.5D-01, 3.9D-01, 3.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.801670 4 C s 149 -13.800653 6 C s 340 7.621571 13 C py 232 -7.206024 9 C py 259 7.158896 10 N py 177 5.104707 7 C px 42 -4.323981 2 N px 341 3.929561 13 C pz 41 -3.437487 2 N s 311 -3.445397 12 O s Vector 114 Occ=0.000000D+00 E= 4.849085D-01 MO Center= 1.8D-01, 1.2D+00, 5.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -31.049250 6 C s 95 28.846145 4 C s 178 -15.721714 7 C py 231 12.445538 9 C px 232 10.901286 9 C py 230 7.113102 9 C s 123 6.986385 5 C px 150 6.105179 6 C px 338 -5.450882 13 C s 203 4.951349 8 O s Vector 115 Occ=0.000000D+00 E= 4.866319D-01 MO Center= -3.2D-01, 2.2D-01, -9.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 46.572282 6 C s 95 -41.241447 4 C s 231 -20.333759 9 C px 340 -12.900900 13 C py 96 -10.259230 4 C px 338 9.905729 13 C s 150 -9.277549 6 C px 124 -8.504507 5 C py 42 7.570945 2 N px 258 7.304050 10 N px Vector 116 Occ=0.000000D+00 E= 4.930838D-01 MO Center= -1.8D-01, 4.2D-01, -1.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 16.745428 6 C s 95 -14.278556 4 C s 340 -5.119296 13 C py 231 -5.086429 9 C px 123 -4.971528 5 C px 401 -4.578574 17 H s 203 4.485579 8 O s 341 -4.499736 13 C pz 178 3.985697 7 C py 14 3.878345 1 O s Vector 117 Occ=0.000000D+00 E= 5.015341D-01 MO Center= -1.7D-01, -2.9D-01, -6.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 421 -5.325482 19 H s 43 4.845311 2 N py 260 4.732909 10 N pz 257 4.150234 10 N s 365 3.893143 14 O s 311 -3.841920 12 O s 339 3.840483 13 C px 233 -3.694116 9 C pz 96 -3.461244 4 C px 367 3.415870 14 O py Vector 118 Occ=0.000000D+00 E= 5.113728D-01 MO Center= -4.2D-01, -7.3D-01, -4.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 20.307127 6 C s 95 -18.045524 4 C s 43 10.657575 2 N py 97 -10.684823 4 C py 232 -9.649563 9 C py 177 -7.948129 7 C px 14 7.559744 1 O s 340 6.188204 13 C py 41 -6.139705 2 N s 98 -4.411333 4 C pz Vector 119 Occ=0.000000D+00 E= 5.160938D-01 MO Center= 1.2D-01, -1.8D-02, -8.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 19.540224 4 C s 149 -17.084818 6 C s 340 9.528997 13 C py 177 9.006872 7 C px 124 6.836396 5 C py 123 5.744981 5 C px 41 -5.322335 2 N s 230 5.066226 9 C s 203 -4.596873 8 O s 257 -4.397213 10 N s Vector 120 Occ=0.000000D+00 E= 5.269946D-01 MO Center= 3.9D-01, 9.1D-01, 1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 35.147747 4 C s 149 -34.655701 6 C s 232 15.285607 9 C py 257 -13.234199 10 N s 178 -12.167774 7 C py 233 9.523179 9 C pz 230 8.747503 9 C s 150 8.231048 6 C px 259 -7.996500 10 N py 97 7.578878 4 C py Vector 121 Occ=0.000000D+00 E= 5.427894D-01 MO Center= 8.7D-02, -2.0D-01, 1.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -16.493890 6 C s 95 15.826795 4 C s 257 -10.277095 10 N s 41 9.833138 2 N s 340 7.855196 13 C py 284 6.256964 11 O s 68 -5.980351 3 O s 258 5.695089 10 N px 42 -4.884417 2 N px 96 4.800545 4 C px Vector 122 Occ=0.000000D+00 E= 5.456491D-01 MO Center= -3.1D-01, -8.1D-01, -8.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 39.445786 6 C s 95 -35.717006 4 C s 231 -11.072722 9 C px 177 -9.655068 7 C px 178 9.298339 7 C py 123 -7.949123 5 C px 365 -7.983303 14 O s 341 -7.661195 13 C pz 96 -6.688811 4 C px 232 -6.719487 9 C py Vector 123 Occ=0.000000D+00 E= 5.517454D-01 MO Center= -8.1D-01, -3.6D-02, -1.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 22.680597 2 N s 257 20.640931 10 N s 95 -13.470054 4 C s 149 10.486314 6 C s 284 -10.028901 11 O s 68 -9.579880 3 O s 232 -9.418078 9 C py 311 -8.031831 12 O s 14 -7.771399 1 O s 178 6.439397 7 C py Vector 124 Occ=0.000000D+00 E= 5.567659D-01 MO Center= -1.0D+00, 2.2D-01, -2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.774017 10 N s 232 -7.240165 9 C py 339 5.746743 13 C px 97 4.839869 4 C py 42 -4.049348 2 N px 178 3.960484 7 C py 149 -3.937712 6 C s 150 3.808015 6 C px 258 -3.710413 10 N px 231 3.328784 9 C px Vector 125 Occ=0.000000D+00 E= 5.713988D-01 MO Center= -4.9D-01, 8.0D-01, -9.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 17.277518 6 C s 365 -16.082322 14 O s 95 -13.988703 4 C s 257 -13.128659 10 N s 231 -10.759965 9 C px 41 9.825924 2 N s 421 7.759404 19 H s 341 -6.234989 13 C pz 258 5.800836 10 N px 284 5.479366 11 O s Vector 126 Occ=0.000000D+00 E= 5.793575D-01 MO Center= -2.6D-01, 3.6D-02, -6.9D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 25.027150 10 N s 41 -18.946568 2 N s 232 -12.121331 9 C py 311 -11.011597 12 O s 14 10.648221 1 O s 97 -10.186339 4 C py 284 -9.876374 11 O s 43 5.761649 2 N py 259 5.654259 10 N py 365 -4.832271 14 O s Vector 127 Occ=0.000000D+00 E= 5.984203D-01 MO Center= 2.6D-01, -2.4D-01, 1.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 35.248786 6 C s 95 -31.756800 4 C s 41 16.855166 2 N s 178 9.662246 7 C py 231 -8.916298 9 C px 68 -8.692856 3 O s 230 -7.461857 9 C s 232 -7.210225 9 C py 177 -6.877284 7 C px 311 -6.376494 12 O s Vector 128 Occ=0.000000D+00 E= 6.197558D-01 MO Center= 1.1D+00, -1.9D-01, 2.5D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 7.778252 11 O s 257 -5.418210 10 N s 340 5.124601 13 C py 14 4.874734 1 O s 311 -4.668830 12 O s 43 4.291358 2 N py 68 -3.777823 3 O s 42 -3.662758 2 N px 97 -3.672620 4 C py 260 3.616269 10 N pz Vector 129 Occ=0.000000D+00 E= 6.368277D-01 MO Center= 3.4D-01, 5.5D-02, 3.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 14.343703 12 O s 149 13.703262 6 C s 68 -11.765226 3 O s 95 -10.308379 4 C s 257 -10.099904 10 N s 258 -9.209206 10 N px 42 -9.110110 2 N px 177 -8.513533 7 C px 284 -7.306392 11 O s 41 6.862350 2 N s Vector 130 Occ=0.000000D+00 E= 6.424961D-01 MO Center= 7.8D-01, 2.0D-01, 2.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -10.346155 12 O s 284 10.066592 11 O s 68 8.008069 3 O s 41 -7.484145 2 N s 260 6.031872 10 N pz 258 5.969447 10 N px 124 5.022405 5 C py 97 -4.520406 4 C py 259 4.033606 10 N py 42 3.980832 2 N px Vector 131 Occ=0.000000D+00 E= 6.486169D-01 MO Center= 4.3D-01, -7.6D-01, 5.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.294604 3 O s 14 -9.071033 1 O s 42 8.842531 2 N px 150 8.612166 6 C px 43 -7.887586 2 N py 340 -6.881070 13 C py 149 -6.748682 6 C s 311 6.718820 12 O s 95 6.369663 4 C s 258 -6.389016 10 N px Vector 132 Occ=0.000000D+00 E= 6.618013D-01 MO Center= 4.6D-01, 1.3D-01, -2.8D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 6.983807 13 C py 149 -6.625595 6 C s 95 6.564310 4 C s 150 6.364784 6 C px 257 6.053609 10 N s 68 -5.951901 3 O s 42 -5.915560 2 N px 96 4.262353 4 C px 124 4.121452 5 C py 14 3.737240 1 O s Vector 133 Occ=0.000000D+00 E= 6.754179D-01 MO Center= 6.8D-01, 1.2D-01, 1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 10.061831 11 O s 150 5.301946 6 C px 311 -5.240516 12 O s 97 5.198791 4 C py 232 4.841540 9 C py 178 -4.769119 7 C py 95 4.599045 4 C s 340 -4.251312 13 C py 257 -3.969074 10 N s 260 3.759132 10 N pz Vector 134 Occ=0.000000D+00 E= 6.817364D-01 MO Center= 7.0D-02, -1.8D-02, 2.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -27.825418 6 C s 95 26.103881 4 C s 14 13.513682 1 O s 311 -12.696415 12 O s 68 -11.032959 3 O s 284 10.988370 11 O s 340 10.857856 13 C py 42 -10.156206 2 N px 178 -8.954412 7 C py 258 8.718704 10 N px Vector 135 Occ=0.000000D+00 E= 6.881424D-01 MO Center= 5.3D-01, -9.6D-01, -1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 14.386213 6 C s 14 14.278148 1 O s 68 -12.648042 3 O s 95 -12.430981 4 C s 42 -10.243631 2 N px 43 8.255183 2 N py 123 -6.512455 5 C px 178 5.661402 7 C py 177 -4.706741 7 C px 232 -4.472816 9 C py Vector 136 Occ=0.000000D+00 E= 6.951967D-01 MO Center= 2.7D-01, -5.0D-01, -1.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 18.107993 6 C s 95 -16.141139 4 C s 97 -6.503897 4 C py 14 5.734726 1 O s 41 -5.634539 2 N s 421 5.429796 19 H s 123 -5.076470 5 C px 177 -4.760749 7 C px 178 4.280097 7 C py 230 -3.417724 9 C s Vector 137 Occ=0.000000D+00 E= 7.019422D-01 MO Center= 1.2D+00, -6.5D-01, 1.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 18.639603 6 C s 95 -16.228770 4 C s 41 -10.489963 2 N s 97 -8.083985 4 C py 232 -7.489081 9 C py 14 6.146358 1 O s 178 5.667899 7 C py 98 -4.904053 4 C pz 96 -4.664539 4 C px 123 -4.632399 5 C px Vector 138 Occ=0.000000D+00 E= 7.137188D-01 MO Center= 6.9D-01, 2.2D-01, 2.8D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -9.262276 6 C s 95 9.127948 4 C s 257 4.899636 10 N s 340 4.641841 13 C py 42 -3.627158 2 N px 336 3.477122 13 C py 118 -3.322451 5 C s 311 -3.309385 12 O s 227 3.229354 9 C px 177 3.147575 7 C px Vector 139 Occ=0.000000D+00 E= 7.187189D-01 MO Center= 4.2D-01, -5.7D-01, 1.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 9.727136 2 N s 14 -5.172284 1 O s 97 4.966660 4 C py 284 -4.128818 11 O s 258 -3.651857 10 N px 43 -3.226036 2 N py 340 -3.006880 13 C py 257 2.981050 10 N s 124 -2.622467 5 C py 96 2.267726 4 C px Vector 140 Occ=0.000000D+00 E= 7.293458D-01 MO Center= 6.3D-01, 6.4D-01, 4.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 6.328272 13 C py 177 5.668322 7 C px 311 -5.170385 12 O s 231 -5.036869 9 C px 118 4.156635 5 C s 258 3.816292 10 N px 232 -3.197496 9 C py 145 -3.051742 6 C s 150 -2.892584 6 C px 338 2.843609 13 C s Vector 141 Occ=0.000000D+00 E= 7.472083D-01 MO Center= 2.7D-01, -8.7D-02, 2.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.806772 4 C s 149 -16.203017 6 C s 257 -9.820821 10 N s 340 5.902106 13 C py 177 5.788338 7 C px 284 5.275144 11 O s 178 -4.425787 7 C py 232 4.273489 9 C py 230 4.177568 9 C s 174 -3.669340 7 C py Vector 142 Occ=0.000000D+00 E= 7.513111D-01 MO Center= 9.5D-01, -3.5D-01, 6.8D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.244706 4 C s 149 -7.883513 6 C s 14 5.430226 1 O s 124 4.582294 5 C py 42 -4.097039 2 N px 172 -3.928207 7 C s 91 3.729515 4 C s 43 3.569872 2 N py 147 3.207823 6 C py 340 3.036611 13 C py Vector 143 Occ=0.000000D+00 E= 7.641897D-01 MO Center= 6.3D-02, 3.4D-02, 9.0D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.221595 4 C s 149 -14.906457 6 C s 340 8.067628 13 C py 68 -5.901263 3 O s 42 -5.124460 2 N px 14 4.860694 1 O s 150 4.400709 6 C px 231 3.946263 9 C px 339 -3.867783 13 C px 177 3.438929 7 C px Vector 144 Occ=0.000000D+00 E= 7.763952D-01 MO Center= 1.4D-01, -4.8D-02, -2.6D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.748914 4 C s 149 -15.394962 6 C s 284 8.585618 11 O s 177 8.194684 7 C px 41 -6.652389 2 N s 311 -6.591911 12 O s 258 6.466600 10 N px 340 5.905259 13 C py 260 5.458845 10 N pz 123 5.265297 5 C px Vector 145 Occ=0.000000D+00 E= 7.901603D-01 MO Center= -3.5D-01, -3.6D-02, 1.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.353053 6 C s 411 -5.784920 18 H s 95 -5.570507 4 C s 233 -5.049938 9 C pz 338 4.290768 13 C s 227 -4.193856 9 C px 97 4.083454 4 C py 232 -4.026628 9 C py 341 3.971141 13 C pz 259 3.498783 10 N py Vector 146 Occ=0.000000D+00 E= 7.957025D-01 MO Center= 4.2D-02, 6.0D-02, -2.1D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.068323 10 N s 260 -4.379592 10 N pz 284 -4.345455 11 O s 228 -3.376231 9 C py 172 -3.294371 7 C s 259 -2.825116 10 N py 68 -2.807101 3 O s 227 2.705907 9 C px 233 2.643273 9 C pz 41 2.504072 2 N s Vector 147 Occ=0.000000D+00 E= 8.044087D-01 MO Center= 3.5D-01, -4.6D-01, 3.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.913487 2 N s 257 6.797593 10 N s 95 -5.244341 4 C s 149 4.836168 6 C s 97 4.592535 4 C py 227 4.459657 9 C px 124 -4.259556 5 C py 233 -4.274554 9 C pz 232 -3.812721 9 C py 411 -3.662496 18 H s Vector 148 Occ=0.000000D+00 E= 8.097342D-01 MO Center= 8.0D-01, -7.6D-01, -1.2D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 5.962369 2 N s 97 5.719884 4 C py 340 -5.120865 13 C py 232 4.920443 9 C py 124 -3.982174 5 C py 14 -3.790683 1 O s 123 3.476435 5 C px 150 -3.433958 6 C px 119 3.186392 5 C px 257 -3.127820 10 N s Vector 149 Occ=0.000000D+00 E= 8.259135D-01 MO Center= 5.9D-02, -4.5D-01, -1.2D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.689843 6 C s 124 4.652690 5 C py 334 4.323410 13 C s 381 3.828735 15 H s 95 -3.670145 4 C s 41 -3.630073 2 N s 365 3.288703 14 O s 120 3.244554 5 C py 411 -3.233956 18 H s 226 -3.133912 9 C s Vector 150 Occ=0.000000D+00 E= 8.308370D-01 MO Center= 5.1D-01, -2.7D-01, -2.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.261279 10 N s 95 -4.105014 4 C s 124 -4.067489 5 C py 381 -3.758934 15 H s 120 -3.551394 5 C py 150 -3.360189 6 C px 228 -2.883358 9 C py 173 2.736188 7 C px 149 2.651270 6 C s 227 2.460423 9 C px Vector 151 Occ=0.000000D+00 E= 8.440947D-01 MO Center= 7.6D-01, -3.7D-01, -8.3D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 7.269971 6 C px 95 6.935416 4 C s 145 -6.224815 6 C s 149 -5.666410 6 C s 41 -4.821441 2 N s 93 -4.634258 4 C py 120 4.502298 5 C py 146 4.471778 6 C px 124 4.372256 5 C py 174 -4.194682 7 C py Vector 152 Occ=0.000000D+00 E= 8.517517D-01 MO Center= 1.8D+00, 2.4D-01, 4.7D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 11.703193 6 C px 95 9.610445 4 C s 231 8.358833 9 C px 149 -8.274716 6 C s 392 -5.431791 16 H s 391 -5.055514 16 H s 96 4.553394 4 C px 118 4.010920 5 C s 42 -3.920080 2 N px 146 3.864254 6 C px Vector 153 Occ=0.000000D+00 E= 8.801971D-01 MO Center= 1.1D+00, 5.8D-01, 4.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.220482 4 C s 149 -7.283802 6 C s 257 -5.314197 10 N s 145 5.060037 6 C s 150 4.870877 6 C px 97 3.859997 4 C py 231 3.138353 9 C px 230 2.601382 9 C s 259 2.417873 10 N py 258 -2.356891 10 N px Vector 154 Occ=0.000000D+00 E= 8.863863D-01 MO Center= 6.6D-01, 5.2D-01, 2.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 173 4.194901 7 C px 229 4.179915 9 C pz 365 4.011519 14 O s 227 3.422827 9 C px 257 -3.244317 10 N s 228 3.038669 9 C py 258 -2.981771 10 N px 226 2.860132 9 C s 147 -2.604913 6 C py 335 2.604802 13 C px Vector 155 Occ=0.000000D+00 E= 9.002687D-01 MO Center= 1.6D+00, -7.9D-01, 2.9D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.824635 6 C s 119 -4.896135 5 C px 147 -4.455226 6 C py 150 4.397244 6 C px 124 -3.927811 5 C py 118 -3.596031 5 C s 284 -3.271830 11 O s 391 -2.997252 16 H s 258 -2.492188 10 N px 382 -2.448188 15 H s Vector 156 Occ=0.000000D+00 E= 9.067925D-01 MO Center= 9.6D-01, -3.1D-01, 1.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.539961 6 C s 95 -8.221790 4 C s 227 -7.834032 9 C px 118 7.272292 5 C s 257 -7.238219 10 N s 173 -6.135143 7 C px 177 -5.880008 7 C px 147 5.430125 6 C py 91 -4.895919 4 C s 336 -4.329510 13 C py Vector 157 Occ=0.000000D+00 E= 9.310214D-01 MO Center= 8.6D-01, 6.2D-01, 4.6D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.903476 10 N s 226 -8.135483 9 C s 232 -5.406473 9 C py 311 -3.703194 12 O s 118 3.545388 5 C s 95 -3.452869 4 C s 231 3.098653 9 C px 145 2.845012 6 C s 172 -2.747861 7 C s 174 2.689995 7 C py Vector 158 Occ=0.000000D+00 E= 9.353690D-01 MO Center= 1.1D+00, -3.7D-01, 6.7D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -17.946713 6 C s 95 16.366823 4 C s 118 10.097356 5 C s 92 -6.938598 4 C px 150 6.640098 6 C px 231 6.068591 9 C px 172 -5.838765 7 C s 334 -5.303566 13 C s 257 5.156868 10 N s 336 4.503585 13 C py Vector 159 Occ=0.000000D+00 E= 9.425013D-01 MO Center= -2.0D-01, -3.5D-01, -5.5D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.449384 6 C s 95 -11.144774 4 C s 41 10.628184 2 N s 91 -7.103637 4 C s 92 6.796410 4 C px 118 -6.504194 5 C s 336 -5.225427 13 C py 43 4.300504 2 N py 145 4.122260 6 C s 227 -3.964072 9 C px Vector 160 Occ=0.000000D+00 E= 9.675589D-01 MO Center= 1.0D+00, 1.8D-01, 4.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -7.059841 4 C s 91 -6.563274 4 C s 41 6.508275 2 N s 172 -6.338562 7 C s 203 5.802460 8 O s 149 5.379086 6 C s 177 -5.086353 7 C px 145 3.174410 6 C s 119 -3.115192 5 C px 228 2.861167 9 C py Vector 161 Occ=0.000000D+00 E= 9.739320D-01 MO Center= 3.8D-01, -1.3D+00, -2.7D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 -9.932641 4 C s 41 9.545224 2 N s 93 6.542082 4 C py 119 -5.278923 5 C px 118 4.982033 5 C s 92 -4.712681 4 C px 97 3.750816 4 C py 334 -3.692991 13 C s 382 3.168554 15 H s 147 -3.054789 6 C py Vector 162 Occ=0.000000D+00 E= 9.835920D-01 MO Center= 3.5D-01, 5.8D-02, 8.9D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 12.163610 9 C s 95 7.387622 4 C s 149 -6.952222 6 C s 173 5.910600 7 C px 93 5.744971 4 C py 232 4.748275 9 C py 257 -4.722000 10 N s 172 -4.273650 7 C s 258 -4.025796 10 N px 231 4.003088 9 C px Vector 163 Occ=0.000000D+00 E= 9.954113D-01 MO Center= 1.2D+00, 2.7D-01, 1.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.671906 4 C s 149 -9.879086 6 C s 173 -7.968355 7 C px 203 6.453037 8 O s 147 6.095754 6 C py 93 -5.807836 4 C py 334 5.479945 13 C s 41 -4.955111 2 N s 119 4.458215 5 C px 226 -4.296082 9 C s Vector 164 Occ=0.000000D+00 E= 1.003970D+00 MO Center= 2.3D-01, 6.8D-01, 2.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.794479 6 C s 228 -8.391161 9 C py 174 7.592100 7 C py 118 -7.549787 5 C s 173 -5.961617 7 C px 92 5.723881 4 C px 334 -5.748584 13 C s 229 -5.491865 9 C pz 91 5.399919 4 C s 147 4.003459 6 C py Vector 165 Occ=0.000000D+00 E= 1.013031D+00 MO Center= 2.8D-02, 1.5D-01, -1.0D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -6.715686 13 C s 118 6.654311 5 C s 92 -5.869021 4 C px 226 4.585117 9 C s 336 3.799643 13 C py 232 -3.753947 9 C py 257 3.759835 10 N s 93 3.042010 4 C py 339 2.881438 13 C px 311 -2.760813 12 O s Vector 166 Occ=0.000000D+00 E= 1.020664D+00 MO Center= -6.1D-01, -2.1D+00, -7.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.532692 4 C s 149 -8.264275 6 C s 41 -4.880217 2 N s 91 4.699914 4 C s 98 -4.382766 4 C pz 341 3.110905 13 C pz 93 -3.017747 4 C py 178 -2.832010 7 C py 123 2.646564 5 C px 230 2.649956 9 C s Vector 167 Occ=0.000000D+00 E= 1.026095D+00 MO Center= 1.9D-01, 2.3D-01, 2.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 27.919414 6 C s 95 -24.043829 4 C s 177 -8.536968 7 C px 257 -8.061124 10 N s 231 -7.619497 9 C px 178 5.022269 7 C py 123 -4.952963 5 C px 174 -4.914814 7 C py 203 4.910484 8 O s 338 4.128987 13 C s Vector 168 Occ=0.000000D+00 E= 1.030133D+00 MO Center= -3.0D-01, 1.2D+00, 3.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 5.246240 9 C py 203 5.031733 8 O s 257 -4.490203 10 N s 174 -4.197567 7 C py 340 -3.785858 13 C py 172 -3.422182 7 C s 91 3.099829 4 C s 92 -3.087283 4 C px 41 -2.714639 2 N s 178 -2.500462 7 C py Vector 169 Occ=0.000000D+00 E= 1.053248D+00 MO Center= -9.4D-02, 3.9D-01, -1.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.596982 7 C s 203 -6.422686 8 O s 174 5.160547 7 C py 95 4.440395 4 C s 227 -3.612380 9 C px 149 -2.760233 6 C s 229 -2.398819 9 C pz 118 2.299100 5 C s 68 -2.260946 3 O s 257 -2.271424 10 N s Vector 170 Occ=0.000000D+00 E= 1.070898D+00 MO Center= -8.8D-02, -7.2D-01, -5.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.723362 6 C s 95 -8.479589 4 C s 41 8.278057 2 N s 226 7.455046 9 C s 172 -6.819425 7 C s 68 -4.027246 3 O s 145 3.648723 6 C s 173 3.154096 7 C px 146 -2.821327 6 C px 232 -2.713907 9 C py Vector 171 Occ=0.000000D+00 E= 1.089397D+00 MO Center= 3.1D-01, 8.7D-01, 3.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 7.096478 9 C s 257 7.009892 10 N s 365 -3.886666 14 O s 95 -3.768651 4 C s 149 3.758129 6 C s 334 -3.648577 13 C s 91 3.283523 4 C s 311 -3.260460 12 O s 172 -3.155566 7 C s 118 -3.137084 5 C s Vector 172 Occ=0.000000D+00 E= 1.099764D+00 MO Center= 4.1D-01, -6.0D-01, -6.1D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 11.728560 4 C s 149 -10.612695 6 C s 91 -8.163870 4 C s 41 -7.376372 2 N s 334 7.394938 13 C s 178 -4.670939 7 C py 120 3.838567 5 C py 93 -3.755022 4 C py 230 3.611379 9 C s 231 3.480543 9 C px Vector 173 Occ=0.000000D+00 E= 1.113603D+00 MO Center= 6.3D-01, 8.6D-01, 4.3D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.726361 6 C s 118 -8.939053 5 C s 257 7.190472 10 N s 174 6.687949 7 C py 173 -6.502266 7 C px 91 5.969116 4 C s 227 -5.269840 9 C px 340 -5.058423 13 C py 334 -4.816391 13 C s 284 -4.651215 11 O s Vector 174 Occ=0.000000D+00 E= 1.125190D+00 MO Center= 5.4D-01, 6.5D-02, 2.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.398701 5 C s 91 -7.653670 4 C s 145 -6.464165 6 C s 149 -6.020743 6 C s 95 5.721462 4 C s 146 4.443377 6 C px 119 -4.198466 5 C px 172 3.887383 7 C s 92 -3.040612 4 C px 340 3.040742 13 C py Vector 175 Occ=0.000000D+00 E= 1.141203D+00 MO Center= 6.5D-01, -2.9D-01, 1.0D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 12.378366 6 C s 172 -10.800090 7 C s 226 9.352329 9 C s 95 7.547072 4 C s 149 -7.365313 6 C s 334 -7.256948 13 C s 91 6.938189 4 C s 174 6.882662 7 C py 146 -6.741518 6 C px 118 -6.586613 5 C s Vector 176 Occ=0.000000D+00 E= 1.153159D+00 MO Center= 3.3D-01, 3.3D-01, 8.4D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -15.235742 6 C s 95 14.390353 4 C s 172 -12.085177 7 C s 226 9.494325 9 C s 91 7.367887 4 C s 118 -6.448981 5 C s 227 5.743996 9 C px 173 5.623264 7 C px 178 -5.398941 7 C py 231 4.418845 9 C px Vector 177 Occ=0.000000D+00 E= 1.161999D+00 MO Center= -5.2D-02, 1.5D-02, -1.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.833804 13 C s 227 6.900950 9 C px 172 -5.926981 7 C s 118 3.999320 5 C s 229 3.911930 9 C pz 336 3.812121 13 C py 173 3.644723 7 C px 174 -3.592812 7 C py 145 -2.814002 6 C s 228 2.695948 9 C py Vector 178 Occ=0.000000D+00 E= 1.188920D+00 MO Center= -2.1D-01, 4.2D-01, -1.5D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 13.191982 9 C s 172 -10.936463 7 C s 334 -5.632946 13 C s 173 4.912085 7 C px 227 4.822764 9 C px 95 -4.615178 4 C s 91 4.372948 4 C s 335 -4.325712 13 C px 149 3.322657 6 C s 254 -2.836387 10 N px Vector 179 Occ=0.000000D+00 E= 1.204999D+00 MO Center= -2.6D-01, -4.3D-02, -5.1D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.925183 6 C s 311 -4.238229 12 O s 336 3.391003 13 C py 91 3.236685 4 C s 253 3.104638 10 N s 92 -2.891587 4 C px 334 -2.734448 13 C s 307 -2.398028 12 O s 257 2.316976 10 N s 93 2.232021 4 C py Vector 180 Occ=0.000000D+00 E= 1.211597D+00 MO Center= 3.2D-01, 2.5D-01, 1.5D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 13.427819 5 C s 145 -13.025172 6 C s 172 6.148118 7 C s 120 5.456225 5 C py 146 5.463364 6 C px 91 -4.807958 4 C s 92 -4.360211 4 C px 226 -3.849638 9 C s 253 3.689526 10 N s 174 -3.622989 7 C py Vector 181 Occ=0.000000D+00 E= 1.224302D+00 MO Center= -5.9D-01, -2.1D-01, -2.5D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.837303 5 C s 91 -4.168866 4 C s 37 3.989892 2 N s 253 -2.943557 10 N s 311 2.864893 12 O s 340 -2.360365 13 C py 257 -2.110932 10 N s 14 -2.026922 1 O s 178 -1.933869 7 C py 39 -1.891811 2 N py Vector 182 Occ=0.000000D+00 E= 1.227638D+00 MO Center= -1.1D-01, -1.2D+00, -2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -19.510387 6 C s 95 18.236496 4 C s 118 8.201853 5 C s 41 -7.148224 2 N s 91 -7.081138 4 C s 145 -5.425690 6 C s 177 5.245272 7 C px 226 5.232815 9 C s 68 4.875598 3 O s 178 -4.647128 7 C py Vector 183 Occ=0.000000D+00 E= 1.236366D+00 MO Center= -1.5D-01, 2.6D-01, 2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.673624 7 C s 149 6.592845 6 C s 95 -6.304113 4 C s 118 4.171866 5 C s 226 -4.179909 9 C s 145 -3.997916 6 C s 334 -3.229450 13 C s 340 -3.126312 13 C py 178 2.850415 7 C py 311 2.596074 12 O s Vector 184 Occ=0.000000D+00 E= 1.243324D+00 MO Center= 5.1D-01, 5.3D-01, 5.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.350650 6 C s 95 -3.779707 4 C s 311 3.580094 12 O s 203 -3.301140 8 O s 178 3.191744 7 C py 173 3.096438 7 C px 172 3.039078 7 C s 179 3.024222 7 C pz 227 2.913258 9 C px 145 -2.837167 6 C s Vector 185 Occ=0.000000D+00 E= 1.253628D+00 MO Center= -4.0D-01, -9.9D-01, -1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 8.125465 5 C s 145 -7.766469 6 C s 91 -6.504538 4 C s 334 3.931628 13 C s 174 -3.486983 7 C py 37 3.332997 2 N s 149 3.311809 6 C s 146 3.035573 6 C px 228 2.893315 9 C py 257 -2.732263 10 N s Vector 186 Occ=0.000000D+00 E= 1.254982D+00 MO Center= 9.4D-02, -1.9D-01, 8.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 11.158129 6 C s 149 -9.971083 6 C s 95 9.048130 4 C s 91 8.782869 4 C s 118 -8.535817 5 C s 172 -6.639477 7 C s 334 -6.396495 13 C s 178 -4.914232 7 C py 120 -4.335907 5 C py 146 -3.936252 6 C px Vector 187 Occ=0.000000D+00 E= 1.255691D+00 MO Center= -1.2D-01, -7.5D-02, -1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.958458 6 C s 95 -10.466426 4 C s 118 -8.085814 5 C s 232 -5.688237 9 C py 178 5.258031 7 C py 172 5.030252 7 C s 365 -4.815068 14 O s 231 -4.384614 9 C px 91 4.013330 4 C s 92 3.899050 4 C px Vector 188 Occ=0.000000D+00 E= 1.263585D+00 MO Center= -3.4D-01, -3.6D-01, -4.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 5.018542 9 C s 173 4.071412 7 C px 257 3.493951 10 N s 177 3.030352 7 C px 37 -2.716407 2 N s 68 -2.681308 3 O s 227 2.666056 9 C px 203 -2.508009 8 O s 334 -2.419660 13 C s 41 2.364870 2 N s Vector 189 Occ=0.000000D+00 E= 1.273436D+00 MO Center= 5.9D-01, 7.3D-01, 1.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 14.097175 6 C s 95 -12.469086 4 C s 145 -6.159829 6 C s 231 -4.703840 9 C px 177 -3.939045 7 C px 334 3.932323 13 C s 124 -3.697902 5 C py 118 3.647720 5 C s 365 -3.404039 14 O s 203 3.226191 8 O s Vector 190 Occ=0.000000D+00 E= 1.276725D+00 MO Center= 7.4D-01, 2.3D-02, 3.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.852803 6 C s 91 -6.951419 4 C s 14 -5.874230 1 O s 119 -5.851011 5 C px 92 -5.035524 4 C px 203 -4.196848 8 O s 174 3.868592 7 C py 147 -3.796040 6 C py 120 -3.651402 5 C py 179 3.564537 7 C pz Vector 191 Occ=0.000000D+00 E= 1.289060D+00 MO Center= -3.3D-01, 1.4D-01, -2.8D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -19.111953 6 C s 95 18.459225 4 C s 145 7.171868 6 C s 178 -5.827802 7 C py 284 5.756713 11 O s 340 5.458912 13 C py 257 -5.352601 10 N s 231 4.281640 9 C px 177 3.841382 7 C px 230 3.782552 9 C s Vector 192 Occ=0.000000D+00 E= 1.305331D+00 MO Center= -4.2D-01, 1.6D-01, -6.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -17.181608 6 C s 95 16.257916 4 C s 226 -8.777244 9 C s 172 6.246405 7 C s 173 -6.066183 7 C px 284 -5.690761 11 O s 340 4.999809 13 C py 231 4.774143 9 C px 178 -4.348933 7 C py 227 -4.301997 9 C px Vector 193 Occ=0.000000D+00 E= 1.311874D+00 MO Center= -3.6D-01, -3.7D-01, -2.8D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.894309 4 C s 149 -10.122502 6 C s 118 8.055116 5 C s 172 6.362099 7 C s 68 -6.216102 3 O s 91 -5.626968 4 C s 145 -5.067325 6 C s 226 -4.759106 9 C s 42 -4.381011 2 N px 146 3.935851 6 C px Vector 194 Occ=0.000000D+00 E= 1.313254D+00 MO Center= -4.8D-01, -3.8D-01, -1.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.191981 6 C s 257 6.464529 10 N s 172 -5.697953 7 C s 118 -5.632080 5 C s 120 -4.130213 5 C py 146 -3.286020 6 C px 93 3.225945 4 C py 14 3.135686 1 O s 91 2.988909 4 C s 232 -2.590418 9 C py Vector 195 Occ=0.000000D+00 E= 1.322370D+00 MO Center= -1.1D-02, 8.9D-01, 8.2D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -9.578133 12 O s 284 8.835682 11 O s 334 -6.663662 13 C s 172 5.831078 7 C s 365 5.850024 14 O s 258 5.760368 10 N px 254 4.932845 10 N px 260 4.836938 10 N pz 256 4.672433 10 N pz 307 -3.930874 12 O s Vector 196 Occ=0.000000D+00 E= 1.328486D+00 MO Center= -1.8D-01, 7.6D-02, -5.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -16.706603 6 C s 95 15.297916 4 C s 257 -5.690865 10 N s 311 4.853442 12 O s 178 -4.566758 7 C py 227 4.191772 9 C px 147 -4.165592 6 C py 177 4.049649 7 C px 232 3.901024 9 C py 173 3.538983 7 C px Vector 197 Occ=0.000000D+00 E= 1.338402D+00 MO Center= -3.2D-01, -6.8D-01, -4.1D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.671448 1 O s 118 -8.585691 5 C s 68 -7.662389 3 O s 42 -6.632856 2 N px 226 -6.355995 9 C s 92 6.251342 4 C px 334 6.251316 13 C s 38 -5.662764 2 N px 311 -5.020862 12 O s 43 4.712982 2 N py Vector 198 Occ=0.000000D+00 E= 1.345470D+00 MO Center= 1.7D-01, 7.0D-02, -8.7D-03, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.589104 13 C s 118 -5.894810 5 C s 228 4.970613 9 C py 41 4.570027 2 N s 174 -4.122733 7 C py 147 -3.909888 6 C py 253 -3.806579 10 N s 172 3.664488 7 C s 92 3.641999 4 C px 97 3.643185 4 C py Vector 199 Occ=0.000000D+00 E= 1.361027D+00 MO Center= -6.6D-01, -9.9D-02, -1.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -14.329461 6 C s 95 13.408557 4 C s 232 6.144355 9 C py 118 -6.004135 5 C s 178 -5.475579 7 C py 257 -5.200938 10 N s 14 5.065621 1 O s 91 4.718247 4 C s 334 -4.373583 13 C s 231 3.593050 9 C px Vector 200 Occ=0.000000D+00 E= 1.362883D+00 MO Center= 4.0D-01, -3.6D-01, 4.7D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 15.319277 7 C s 227 -8.495156 9 C px 226 -8.285841 9 C s 145 -6.978785 6 C s 173 -5.289522 7 C px 95 -4.042246 4 C s 149 3.890492 6 C s 146 3.735691 6 C px 334 -3.647027 13 C s 254 3.574295 10 N px Vector 201 Occ=0.000000D+00 E= 1.380301D+00 MO Center= 4.4D-01, 6.4D-02, 1.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 11.554442 5 C s 145 -9.698699 6 C s 172 8.923820 7 C s 92 -5.447774 4 C px 226 -5.467277 9 C s 14 -4.928463 1 O s 146 4.331696 6 C px 120 4.265801 5 C py 227 -3.815449 9 C px 311 -3.731304 12 O s Vector 202 Occ=0.000000D+00 E= 1.396832D+00 MO Center= -9.6D-02, -2.1D-01, -1.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 12.654634 6 C s 118 -10.268008 5 C s 37 7.962896 2 N s 120 -6.304489 5 C py 93 5.545941 4 C py 334 -5.445835 13 C s 92 4.752712 4 C px 146 -4.589304 6 C px 174 3.384351 7 C py 253 -3.283198 10 N s Vector 203 Occ=0.000000D+00 E= 1.400006D+00 MO Center= -4.9D-01, -2.6D-01, -4.0D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 10.996993 7 C s 227 -9.088853 9 C px 145 -7.789204 6 C s 41 -7.381114 2 N s 149 7.294023 6 C s 68 6.354264 3 O s 95 -5.964737 4 C s 311 -4.814471 12 O s 284 4.598825 11 O s 336 -4.582543 13 C py Vector 204 Occ=0.000000D+00 E= 1.411831D+00 MO Center= 7.2D-01, -1.4D-01, 6.0D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -6.586855 13 C s 91 6.327774 4 C s 145 -4.624104 6 C s 93 4.538523 4 C py 147 4.260906 6 C py 119 3.785808 5 C px 284 3.726403 11 O s 118 3.508427 5 C s 14 -3.422519 1 O s 253 -3.230565 10 N s Vector 205 Occ=0.000000D+00 E= 1.419823D+00 MO Center= 2.5D-02, 1.5D-01, 2.0D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 4.955071 10 N s 340 -4.032046 13 C py 41 -3.763922 2 N s 365 3.648320 14 O s 147 -2.955560 6 C py 231 2.493038 9 C px 311 -2.500977 12 O s 254 2.479697 10 N px 334 -2.344766 13 C s 68 2.254132 3 O s Vector 206 Occ=0.000000D+00 E= 1.433382D+00 MO Center= 3.0D-01, 2.2D-01, 1.8D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 9.827374 13 C s 14 6.951780 1 O s 93 -5.495722 4 C py 68 -5.398408 3 O s 42 -5.080795 2 N px 172 -4.439920 7 C s 340 4.331948 13 C py 226 -4.305802 9 C s 43 4.236892 2 N py 147 4.171302 6 C py Vector 207 Occ=0.000000D+00 E= 1.445518D+00 MO Center= 3.1D-02, 8.6D-01, 2.4D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 9.402768 13 C s 91 -7.273692 4 C s 226 -6.938064 9 C s 228 6.588082 9 C py 172 5.712242 7 C s 335 4.772053 13 C px 253 -4.417234 10 N s 119 -3.867809 5 C px 174 -3.839678 7 C py 340 -3.718058 13 C py Vector 208 Occ=0.000000D+00 E= 1.462335D+00 MO Center= 1.8D-01, -6.9D-01, -2.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.127961 5 C s 147 5.895801 6 C py 226 -5.092864 9 C s 173 -4.856666 7 C px 174 3.614285 7 C py 120 3.485086 5 C py 257 3.401028 10 N s 41 -3.375177 2 N s 92 -3.090000 4 C px 42 2.815067 2 N px Vector 209 Occ=0.000000D+00 E= 1.473956D+00 MO Center= 3.0D-01, -5.2D-01, 4.2D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.467180 3 O s 92 -7.714650 4 C px 95 -7.160544 4 C s 14 -6.972736 1 O s 149 6.891956 6 C s 42 6.712442 2 N px 336 6.377710 13 C py 118 6.185422 5 C s 227 5.994415 9 C px 119 -5.533380 5 C px Vector 210 Occ=0.000000D+00 E= 1.486865D+00 MO Center= 6.8D-01, -4.1D-01, 1.0D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 14.841499 4 C s 119 12.652115 5 C px 172 -11.995716 7 C s 147 11.358923 6 C py 92 9.475570 4 C px 118 -8.124085 5 C s 145 7.750770 6 C s 174 7.767036 7 C py 173 -6.015427 7 C px 95 4.846976 4 C s Vector 211 Occ=0.000000D+00 E= 1.501635D+00 MO Center= 1.5D-01, -6.5D-01, -1.8D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 18.479060 13 C s 93 -9.316257 4 C py 92 9.045111 4 C px 145 -7.596871 6 C s 227 5.571689 9 C px 172 -5.272992 7 C s 95 5.206684 4 C s 119 4.981848 5 C px 337 4.882620 13 C pz 38 -4.713472 2 N px Vector 212 Occ=0.000000D+00 E= 1.503547D+00 MO Center= 1.5D-01, -4.6D-01, -3.1D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -10.795482 6 C s 95 10.643019 4 C s 334 9.418184 13 C s 91 -7.505907 4 C s 93 -5.711453 4 C py 172 -4.378573 7 C s 226 4.262217 9 C s 177 3.876201 7 C px 257 -3.860480 10 N s 336 -3.576330 13 C py Vector 213 Occ=0.000000D+00 E= 1.521568D+00 MO Center= 3.4D-01, -2.5D-01, 2.5D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 14.205181 9 C s 173 8.608321 7 C px 147 -7.124751 6 C py 118 -5.709901 5 C s 334 -5.396793 13 C s 93 5.179269 4 C py 120 -4.910244 5 C py 172 -4.838429 7 C s 119 -4.632934 5 C px 145 4.652570 6 C s Vector 214 Occ=0.000000D+00 E= 1.527632D+00 MO Center= 2.0D-01, -1.1D-01, -8.7D-03, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.056020 9 C s 41 7.034936 2 N s 284 6.580041 11 O s 68 -6.042053 3 O s 336 -5.684786 13 C py 91 -5.245844 4 C s 257 -4.001874 10 N s 337 -3.984716 13 C pz 258 3.855072 10 N px 334 -3.858021 13 C s Vector 215 Occ=0.000000D+00 E= 1.542927D+00 MO Center= -5.3D-01, 7.3D-01, -2.7D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.428865 13 C s 149 8.264491 6 C s 95 -6.868511 4 C s 145 -4.505179 6 C s 227 4.301234 9 C px 231 -3.929720 9 C px 93 -3.795295 4 C py 421 3.641353 19 H s 257 -3.273860 10 N s 254 -3.095521 10 N px Vector 216 Occ=0.000000D+00 E= 1.545983D+00 MO Center= 7.9D-01, -5.5D-01, 7.7D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 10.852295 4 C s 172 -10.525096 7 C s 145 8.718512 6 C s 118 -8.301563 5 C s 119 6.085704 5 C px 146 -5.011019 6 C px 149 -4.512201 6 C s 381 -4.376175 15 H s 120 -4.278610 5 C py 95 4.057022 4 C s Vector 217 Occ=0.000000D+00 E= 1.552209D+00 MO Center= 4.4D-01, -1.8D-01, 1.4D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.184661 9 C s 334 -8.987092 13 C s 149 8.833016 6 C s 95 -8.360349 4 C s 173 6.295615 7 C px 91 5.841903 4 C s 227 5.677325 9 C px 93 5.571932 4 C py 337 -5.097841 13 C pz 147 -5.013634 6 C py Vector 218 Occ=0.000000D+00 E= 1.571212D+00 MO Center= -1.0D-01, -2.8D-01, -1.5D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 12.408733 9 C s 172 -10.221278 7 C s 118 -9.026332 5 C s 173 8.269031 7 C px 227 7.214549 9 C px 92 3.715117 4 C px 145 3.313842 6 C s 147 -3.222074 6 C py 120 -3.043368 5 C py 149 2.559694 6 C s Vector 219 Occ=0.000000D+00 E= 1.590808D+00 MO Center= 1.1D+00, 4.6D-02, 3.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -7.143601 13 C s 118 6.650073 5 C s 91 -5.860512 4 C s 150 5.409987 6 C px 227 -5.278215 9 C px 95 4.639919 4 C s 173 -3.904437 7 C px 68 -3.532258 3 O s 172 3.476117 7 C s 226 3.488990 9 C s Vector 220 Occ=0.000000D+00 E= 1.608164D+00 MO Center= 6.5D-01, 1.0D+00, 3.8D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 9.034293 13 C s 227 8.832695 9 C px 173 5.623128 7 C px 145 -4.824928 6 C s 95 4.347648 4 C s 336 4.292363 13 C py 149 -4.242764 6 C s 174 -3.747183 7 C py 229 3.713182 9 C pz 284 -3.338732 11 O s Vector 221 Occ=0.000000D+00 E= 1.609902D+00 MO Center= -2.7D-01, 3.9D-01, -1.7D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 13.588883 4 C s 118 -7.082970 5 C s 145 6.785147 6 C s 172 -6.245546 7 C s 336 5.147569 13 C py 334 -4.965686 13 C s 119 3.974839 5 C px 41 -3.410980 2 N s 361 -2.578547 14 O s 421 2.385929 19 H s Vector 222 Occ=0.000000D+00 E= 1.636290D+00 MO Center= 8.9D-02, -1.7D-01, 8.1D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 9.060262 7 C s 226 -8.137919 9 C s 334 6.616038 13 C s 149 6.331640 6 C s 118 4.612378 5 C s 95 -4.385709 4 C s 411 -3.924781 18 H s 146 3.482833 6 C px 145 -3.377644 6 C s 173 -3.106883 7 C px Vector 223 Occ=0.000000D+00 E= 1.649959D+00 MO Center= 4.4D-01, -1.7D-01, -8.7D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 5.052711 13 C s 284 -4.687549 11 O s 145 -4.393073 6 C s 150 4.105003 6 C px 258 -3.833269 10 N px 68 -3.561681 3 O s 257 3.436597 10 N s 177 -3.271116 7 C px 42 -3.200069 2 N px 227 3.182652 9 C px Vector 224 Occ=0.000000D+00 E= 1.679477D+00 MO Center= 1.7D-01, -4.3D-01, -2.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.215880 6 C s 95 -4.353769 4 C s 365 -3.713447 14 O s 91 -3.258989 4 C s 177 -2.898828 7 C px 336 -2.781268 13 C py 257 -2.751438 10 N s 150 2.710844 6 C px 226 2.522960 9 C s 391 -2.525729 16 H s Vector 225 Occ=0.000000D+00 E= 1.693442D+00 MO Center= -1.0D-01, 6.7D-02, -1.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.398021 4 C s 226 3.865028 9 C s 361 -2.794797 14 O s 172 -2.439934 7 C s 334 -2.295372 13 C s 118 -1.824939 5 C s 336 1.685796 13 C py 173 1.650541 7 C px 340 -1.513565 13 C py 124 -1.505240 5 C py Vector 226 Occ=0.000000D+00 E= 1.718862D+00 MO Center= -2.4D-01, -1.1D+00, -2.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.641109 7 C s 226 -4.543697 9 C s 149 3.765299 6 C s 68 -3.133957 3 O s 123 -2.931135 5 C px 118 -2.852227 5 C s 381 2.817652 15 H s 95 -2.637322 4 C s 335 -2.599494 13 C px 340 2.529892 13 C py Vector 227 Occ=0.000000D+00 E= 1.731138D+00 MO Center= 1.6D-01, 8.6D-01, 2.1D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 9.796087 10 N s 91 6.392657 4 C s 172 -5.658756 7 C s 336 4.803357 13 C py 253 4.637511 10 N s 284 -4.353265 11 O s 227 3.905258 9 C px 334 -3.549395 13 C s 232 -3.517761 9 C py 231 3.400986 9 C px Vector 228 Occ=0.000000D+00 E= 1.742003D+00 MO Center= -1.0D-01, 2.4D-01, 1.7D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.430416 6 C s 91 6.477753 4 C s 95 -6.437099 4 C s 172 -5.568024 7 C s 145 5.024097 6 C s 335 -4.283423 13 C px 411 -4.202277 18 H s 410 -3.308834 18 H s 233 -3.228433 9 C pz 232 -3.163440 9 C py Vector 229 Occ=0.000000D+00 E= 1.754029D+00 MO Center= 1.3D-01, -3.0D-01, 8.5D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.016431 6 C s 257 -5.135193 10 N s 95 -4.930320 4 C s 68 -4.100310 3 O s 311 3.533474 12 O s 41 3.325984 2 N s 226 3.319869 9 C s 253 -3.319216 10 N s 124 -3.022508 5 C py 120 -2.937579 5 C py Vector 230 Occ=0.000000D+00 E= 1.782963D+00 MO Center= -3.1D-01, 1.3D-01, 2.6D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 3.974712 2 N s 118 -3.711413 5 C s 149 3.317996 6 C s 95 -2.993855 4 C s 257 2.866464 10 N s 92 2.522794 4 C px 311 -2.243187 12 O s 336 -2.051906 13 C py 93 1.893515 4 C py 41 1.866093 2 N s Vector 231 Occ=0.000000D+00 E= 1.792933D+00 MO Center= -2.1D-01, -8.1D-01, -3.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 5.772544 2 N s 93 4.873857 4 C py 334 -4.889577 13 C s 284 3.614077 11 O s 41 3.454083 2 N s 92 2.915449 4 C px 335 -2.891562 13 C px 14 -2.556823 1 O s 120 -2.523228 5 C py 172 2.531057 7 C s Vector 232 Occ=0.000000D+00 E= 1.805262D+00 MO Center= -1.2D-01, 7.1D-01, 2.8D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 10.731437 4 C s 257 9.291027 10 N s 334 -7.958095 13 C s 311 -5.734824 12 O s 118 -4.776515 5 C s 228 -4.642549 9 C py 199 -4.176357 8 O s 150 -4.034470 6 C px 174 4.030313 7 C py 95 -3.781441 4 C s Vector 233 Occ=0.000000D+00 E= 1.815386D+00 MO Center= -1.4D-01, -2.3D-01, 5.0D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 13.798838 9 C s 41 10.341059 2 N s 95 -8.703586 4 C s 172 -8.449412 7 C s 149 7.891858 6 C s 311 -4.935107 12 O s 257 4.688866 10 N s 334 -4.442409 13 C s 253 -4.360997 10 N s 173 4.330745 7 C px Vector 234 Occ=0.000000D+00 E= 1.827964D+00 MO Center= -7.4D-01, -1.7D+00, -4.7D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 15.464663 2 N s 226 -9.570107 9 C s 14 -7.481602 1 O s 95 -5.998682 4 C s 68 -5.813757 3 O s 97 5.611296 4 C py 149 5.537719 6 C s 172 4.643379 7 C s 334 4.481264 13 C s 253 4.294562 10 N s Vector 235 Occ=0.000000D+00 E= 1.842219D+00 MO Center= -1.5D-01, 1.1D+00, 3.7D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 12.752027 4 C s 257 -11.543105 10 N s 118 -9.374050 5 C s 334 -8.965049 13 C s 284 8.117264 11 O s 145 6.555520 6 C s 253 5.550308 10 N s 232 5.106795 9 C py 146 -4.923656 6 C px 174 4.831841 7 C py Vector 236 Occ=0.000000D+00 E= 1.854380D+00 MO Center= 8.1D-01, -2.6D-02, 2.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 16.991175 5 C s 145 -14.714926 6 C s 91 -12.225355 4 C s 172 9.940603 7 C s 37 4.242081 2 N s 95 -3.823488 4 C s 257 -3.571108 10 N s 149 3.447612 6 C s 93 3.368718 4 C py 199 -3.163723 8 O s Vector 237 Occ=0.000000D+00 E= 1.862288D+00 MO Center= -3.8D-01, 1.2D-01, 7.7D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 8.813015 4 C s 257 -8.494965 10 N s 118 -8.324587 5 C s 227 -6.388231 9 C px 226 6.141496 9 C s 253 -5.551927 10 N s 145 5.062476 6 C s 14 -4.773711 1 O s 173 -4.106624 7 C px 255 3.938998 10 N py Vector 238 Occ=0.000000D+00 E= 1.875542D+00 MO Center= -2.1D-01, -3.4D-01, -1.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.960555 4 C s 149 -6.693067 6 C s 311 -5.199103 12 O s 172 -4.892538 7 C s 227 4.913307 9 C px 173 4.389917 7 C px 93 4.275440 4 C py 336 4.212194 13 C py 145 3.681787 6 C s 226 3.683869 9 C s Vector 239 Occ=0.000000D+00 E= 1.881844D+00 MO Center= 2.0D-01, 9.4D-01, 2.8D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 4.786324 2 N s 311 4.726578 12 O s 284 -3.923053 11 O s 91 -3.232885 4 C s 390 -3.161155 16 H s 257 -3.090560 10 N s 227 -2.700812 9 C px 258 -2.683124 10 N px 173 -2.442006 7 C px 341 -2.376505 13 C pz Vector 240 Occ=0.000000D+00 E= 1.926756D+00 MO Center= -5.7D-01, -1.5D+00, -5.1D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -9.065684 3 O s 14 8.725243 1 O s 42 -6.695948 2 N px 43 4.680149 2 N py 145 -3.619902 6 C s 284 -3.500835 11 O s 311 3.416662 12 O s 64 3.070613 3 O s 10 -2.941832 1 O s 172 2.770822 7 C s Vector 241 Occ=0.000000D+00 E= 1.941425D+00 MO Center= -2.4D-01, -3.2D-01, 3.4D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 12.013695 6 C s 118 -8.815649 5 C s 149 -7.763432 6 C s 95 7.505993 4 C s 68 -6.921132 3 O s 91 6.384377 4 C s 257 6.403322 10 N s 334 -6.325316 13 C s 14 5.967443 1 O s 311 -5.406721 12 O s Vector 242 Occ=0.000000D+00 E= 1.951165D+00 MO Center= 1.9D-01, 4.1D-01, 3.4D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 19.510948 6 C s 118 -16.973429 5 C s 334 -10.021864 13 C s 311 9.564899 12 O s 172 -9.116091 7 C s 41 7.926247 2 N s 93 7.670224 4 C py 284 -7.270147 11 O s 120 -6.987574 5 C py 91 6.847236 4 C s Vector 243 Occ=0.000000D+00 E= 1.969421D+00 MO Center= -2.1D-01, 2.1D-01, 6.1D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.847195 5 C s 172 9.749177 7 C s 145 -9.660289 6 C s 226 -8.614012 9 C s 93 -4.713756 4 C py 254 4.024693 10 N px 146 3.948631 6 C px 14 -3.810914 1 O s 253 3.735487 10 N s 284 -3.587398 11 O s Vector 244 Occ=0.000000D+00 E= 1.991416D+00 MO Center= 4.4D-01, -7.5D-02, -6.5D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 10.679395 5 C s 334 -7.299761 13 C s 226 5.428273 9 C s 145 -4.971613 6 C s 92 -4.195358 4 C px 149 4.127530 6 C s 257 -3.955742 10 N s 380 -3.633033 15 H s 93 3.341965 4 C py 37 3.078070 2 N s Vector 245 Occ=0.000000D+00 E= 1.993695D+00 MO Center= 4.6D-01, 1.2D+00, 6.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.056061 6 C s 255 3.295734 10 N py 228 2.978898 9 C py 227 -2.688132 9 C px 91 -2.665005 4 C s 254 -2.446380 10 N px 37 2.320328 2 N s 253 -2.199662 10 N s 334 1.892735 13 C s 149 1.587982 6 C s Vector 246 Occ=0.000000D+00 E= 2.013706D+00 MO Center= -5.3D-01, -7.0D-01, -5.3D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.438389 13 C s 228 4.617315 9 C py 336 3.748183 13 C py 118 -3.668571 5 C s 229 3.631843 9 C pz 38 -3.567547 2 N px 226 -2.962576 9 C s 365 2.773726 14 O s 64 -2.246718 3 O s 361 -2.197151 14 O s Vector 247 Occ=0.000000D+00 E= 2.028291D+00 MO Center= -5.0D-02, -1.3D-01, -1.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.414794 13 C s 118 6.106181 5 C s 172 -3.817559 7 C s 91 -3.625408 4 C s 41 3.564364 2 N s 227 3.320581 9 C px 14 -3.053422 1 O s 93 -2.860789 4 C py 226 -2.772802 9 C s 229 2.159995 9 C pz Vector 248 Occ=0.000000D+00 E= 2.060723D+00 MO Center= -2.1D-01, 1.1D+00, 4.0D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 11.084762 7 C s 227 -9.046003 9 C px 37 4.791536 2 N s 173 -4.740593 7 C px 92 4.369970 4 C px 255 4.289285 10 N py 256 4.123334 10 N pz 307 -3.758490 12 O s 334 -3.350564 13 C s 118 -3.328479 5 C s Vector 249 Occ=0.000000D+00 E= 2.076562D+00 MO Center= -3.6D-01, -7.7D-02, -4.8D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.700272 6 C s 226 7.964661 9 C s 172 -6.105012 7 C s 228 -5.899399 9 C py 174 5.374832 7 C py 336 -5.285858 13 C py 334 -5.196429 13 C s 91 -5.130885 4 C s 337 -3.505176 13 C pz 229 -3.480754 9 C pz Vector 250 Occ=0.000000D+00 E= 2.098131D+00 MO Center= -5.2D-01, -8.0D-01, -3.7D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 10.657862 7 C s 336 9.141701 13 C py 93 8.531051 4 C py 92 -8.412045 4 C px 226 -8.230312 9 C s 145 -8.054079 6 C s 118 7.621858 5 C s 38 6.039464 2 N px 174 -5.415885 7 C py 119 -4.480348 5 C px Vector 251 Occ=0.000000D+00 E= 2.123074D+00 MO Center= 5.0D-02, 5.8D-01, 3.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.013081 7 C s 253 -3.415876 10 N s 145 -3.381312 6 C s 91 -3.106091 4 C s 336 -2.951500 13 C py 226 2.777336 9 C s 149 -2.701177 6 C s 228 2.649820 9 C py 254 -2.532905 10 N px 174 -2.470179 7 C py Vector 252 Occ=0.000000D+00 E= 2.139483D+00 MO Center= 1.7D-01, 4.4D-01, -9.1D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.208004 13 C s 95 5.009899 4 C s 149 -4.834487 6 C s 118 -3.350210 5 C s 92 2.686146 4 C px 226 -2.260256 9 C s 232 2.170009 9 C py 91 -2.105155 4 C s 257 -2.075276 10 N s 93 -1.879749 4 C py Vector 253 Occ=0.000000D+00 E= 2.160071D+00 MO Center= 2.2D-02, -6.7D-01, -1.8D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 11.031872 7 C s 37 -8.003340 2 N s 227 -7.759566 9 C px 145 -6.765338 6 C s 118 6.116218 5 C s 226 -5.386745 9 C s 173 -5.064785 7 C px 334 -4.423853 13 C s 92 -3.785786 4 C px 149 3.738862 6 C s Vector 254 Occ=0.000000D+00 E= 2.171720D+00 MO Center= -1.4D-01, 3.3D-01, 2.8D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 5.006756 10 N s 118 -4.110044 5 C s 37 3.570329 2 N s 145 3.237218 6 C s 172 -2.577245 7 C s 92 2.177759 4 C px 146 -1.996001 6 C px 390 1.883330 16 H s 120 -1.834792 5 C py 131 -1.831717 5 C d -2 Vector 255 Occ=0.000000D+00 E= 2.177099D+00 MO Center= 2.4D-01, -1.1D-01, -2.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 5.181612 4 C px 334 5.092675 13 C s 226 -4.806208 9 C s 119 3.096563 5 C px 253 2.858462 10 N s 39 2.692733 2 N py 336 -2.493232 13 C py 145 -2.435234 6 C s 118 -2.064130 5 C s 37 1.975027 2 N s Vector 256 Occ=0.000000D+00 E= 2.188779D+00 MO Center= 3.1D-01, 3.2D-01, 2.8D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 9.001022 9 C s 253 -7.510986 10 N s 118 -6.779283 5 C s 92 5.672509 4 C px 334 -4.629348 13 C s 227 -4.593571 9 C px 145 4.415034 6 C s 37 3.634446 2 N s 39 3.445596 2 N py 174 3.226065 7 C py Vector 257 Occ=0.000000D+00 E= 2.245383D+00 MO Center= -4.7D-01, -5.9D-01, -4.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.990665 4 C s 336 5.446848 13 C py 37 -5.237719 2 N s 149 3.336942 6 C s 172 -3.284338 7 C s 380 -3.140654 15 H s 95 -2.991020 4 C s 390 2.440939 16 H s 131 -2.339020 5 C d -2 227 2.276469 9 C px Vector 258 Occ=0.000000D+00 E= 2.271567D+00 MO Center= -8.1D-01, -1.8D+00, -6.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.408047 9 C s 334 -2.606000 13 C s 149 2.461502 6 C s 95 -2.116655 4 C s 118 2.121626 5 C s 253 -1.980382 10 N s 91 -1.379673 4 C s 92 -1.385375 4 C px 119 -1.173629 5 C px 390 1.123002 16 H s Vector 259 Occ=0.000000D+00 E= 2.307933D+00 MO Center= -6.3D-02, 5.0D-01, 5.1D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 -5.550261 7 C s 145 5.274219 6 C s 334 -4.901966 13 C s 91 4.721291 4 C s 149 -4.547977 6 C s 228 -4.518192 9 C py 95 4.011933 4 C s 253 3.933282 10 N s 174 3.568522 7 C py 336 2.902411 13 C py Vector 260 Occ=0.000000D+00 E= 2.327934D+00 MO Center= -4.5D-01, 1.0D+00, -1.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.075186 6 C s 95 -1.786980 4 C s 118 -1.735125 5 C s 334 1.564902 13 C s 336 -1.502977 13 C py 363 1.504910 14 O py 174 -1.404604 7 C py 227 1.320578 9 C px 228 1.303969 9 C py 254 -1.275322 10 N px Vector 261 Occ=0.000000D+00 E= 2.370291D+00 MO Center= -3.1D-01, 7.2D-02, -4.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.279198 7 C s 145 -4.461464 6 C s 149 3.887540 6 C s 227 -3.231261 9 C px 95 -3.138603 4 C s 228 3.110974 9 C py 253 -2.899798 10 N s 118 2.738825 5 C s 226 -2.738483 9 C s 334 2.562816 13 C s Vector 262 Occ=0.000000D+00 E= 2.417086D+00 MO Center= -8.8D-01, -1.1D-01, -2.9D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.690183 13 C s 361 -3.349136 14 O s 91 -3.071639 4 C s 227 -2.946228 9 C px 172 2.764685 7 C s 173 -2.402364 7 C px 118 2.380145 5 C s 149 2.118650 6 C s 226 -2.017696 9 C s 337 -1.935697 13 C pz Vector 263 Occ=0.000000D+00 E= 2.441806D+00 MO Center= 7.0D-01, 4.3D-01, 1.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.464909 13 C s 199 8.371685 8 O s 226 -6.659756 9 C s 91 -6.227009 4 C s 400 -5.952487 17 H s 118 4.963558 5 C s 390 -3.962320 16 H s 228 3.586041 9 C py 380 3.234795 15 H s 162 2.957848 6 C d 2 Vector 264 Occ=0.000000D+00 E= 2.480005D+00 MO Center= -2.9D-01, 4.4D-01, 4.5D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.459625 9 C s 400 2.450746 17 H s 149 -2.169186 6 C s 334 -2.103126 13 C s 95 1.765419 4 C s 199 -1.701532 8 O s 200 -1.415370 8 O px 178 -1.298806 7 C py 232 1.300679 9 C py 172 -1.191019 7 C s Vector 265 Occ=0.000000D+00 E= 2.514508D+00 MO Center= -4.5D-02, 3.5D-01, -6.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 361 7.010221 14 O s 172 -6.372484 7 C s 199 5.929887 8 O s 149 -5.245106 6 C s 337 4.344518 13 C pz 95 3.968116 4 C s 420 -3.938493 19 H s 227 3.210725 9 C px 174 -2.727585 7 C py 364 2.730491 14 O pz Vector 266 Occ=0.000000D+00 E= 2.543841D+00 MO Center= 1.4D+00, 1.3D+00, 7.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 -5.996235 8 O s 172 5.708652 7 C s 203 -5.033060 8 O s 95 -4.309294 4 C s 149 4.264586 6 C s 174 3.409576 7 C py 178 3.329759 7 C py 361 3.230298 14 O s 173 3.135120 7 C px 201 2.990795 8 O py Vector 267 Occ=0.000000D+00 E= 2.562507D+00 MO Center= -4.4D-01, 3.9D-01, -9.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -8.320171 6 C s 95 7.610329 4 C s 336 -6.303026 13 C py 420 6.092676 19 H s 226 6.023060 9 C s 172 -4.697397 7 C s 92 4.105600 4 C px 93 -3.727809 4 C py 365 3.538390 14 O s 118 -3.391916 5 C s Vector 268 Occ=0.000000D+00 E= 2.588516D+00 MO Center= 5.9D-01, 8.1D-01, 2.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.254791 7 C s 91 -7.137670 4 C s 226 -6.433074 9 C s 334 6.214493 13 C s 199 -4.247020 8 O s 400 4.066475 17 H s 390 -2.797426 16 H s 145 -2.706029 6 C s 420 2.587678 19 H s 149 -2.508407 6 C s Vector 269 Occ=0.000000D+00 E= 2.625304D+00 MO Center= 1.6D+00, 1.1D+00, 7.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.965101 7 C s 95 -4.099875 4 C s 149 4.005370 6 C s 390 -3.722415 16 H s 189 3.335114 7 C d 2 226 -3.327857 9 C s 162 3.213728 6 C d 2 200 -2.684787 8 O px 380 2.696580 15 H s 361 2.349403 14 O s Vector 270 Occ=0.000000D+00 E= 2.697957D+00 MO Center= -6.7D-01, -1.0D+00, -2.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.031460 2 N s 334 5.230439 13 C s 10 -5.048688 1 O s 91 -4.962932 4 C s 253 4.757118 10 N s 118 4.725354 5 C s 280 -3.687353 11 O s 12 -2.906485 1 O py 226 -2.788627 9 C s 39 -2.633292 2 N py Vector 271 Occ=0.000000D+00 E= 2.715337D+00 MO Center= -2.6D-01, 8.9D-01, 5.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 7.037563 10 N s 307 -5.257421 12 O s 10 3.751534 1 O s 37 -3.520216 2 N s 91 3.142231 4 C s 257 -2.793262 10 N s 280 -2.613962 11 O s 255 2.561877 10 N py 173 -2.468198 7 C px 310 2.301040 12 O pz Vector 272 Occ=0.000000D+00 E= 2.719618D+00 MO Center= -1.4D+00, -1.2D+00, -5.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.920125 2 N s 64 -6.110465 3 O s 149 4.761406 6 C s 336 -4.446850 13 C py 65 -3.950823 3 O px 95 -3.900547 4 C s 280 3.841342 11 O s 38 -3.346984 2 N px 253 -3.235940 10 N s 118 -3.076900 5 C s Vector 273 Occ=0.000000D+00 E= 2.744659D+00 MO Center= -9.3D-01, 1.5D+00, 4.8D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -7.904795 6 C s 95 7.837708 4 C s 280 -6.120693 11 O s 172 -6.039044 7 C s 307 5.829020 12 O s 254 -5.691416 10 N px 227 5.219740 9 C px 256 -4.702522 10 N pz 334 4.323268 13 C s 118 -4.150242 5 C s Vector 274 Occ=0.000000D+00 E= 2.773790D+00 MO Center= -4.6D-01, -1.4D+00, -3.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -8.130395 6 C s 95 7.708629 4 C s 38 -5.928142 2 N px 64 -5.110916 3 O s 10 4.918264 1 O s 39 4.463726 2 N py 92 3.680045 4 C px 14 3.618635 1 O s 65 -3.022494 3 O px 231 3.030504 9 C px Vector 275 Occ=0.000000D+00 E= 2.819572D+00 MO Center= 2.0D-01, 3.4D-01, 2.6D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.867768 4 C s 149 -7.676433 6 C s 334 -6.296488 13 C s 226 4.191877 9 C s 92 -3.783559 4 C px 91 3.034523 4 C s 39 -2.959311 2 N py 177 2.801800 7 C px 38 2.741655 2 N px 93 2.683918 4 C py Vector 276 Occ=0.000000D+00 E= 2.843825D+00 MO Center= -1.9D-01, -6.3D-01, 1.1D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 5.920742 2 N s 257 5.149373 10 N s 149 -4.961621 6 C s 334 4.513685 13 C s 95 2.965140 4 C s 226 -2.908801 9 C s 91 -2.779876 4 C s 390 -1.933345 16 H s 284 -1.874837 11 O s 97 1.857675 4 C py Vector 277 Occ=0.000000D+00 E= 2.864427D+00 MO Center= -5.6D-01, 3.8D-01, 2.1D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.034095 10 N s 41 -6.160847 2 N s 95 -5.070327 4 C s 149 4.664462 6 C s 284 -3.647658 11 O s 336 3.510915 13 C py 68 3.182812 3 O s 91 3.099656 4 C s 226 -3.096099 9 C s 227 2.489110 9 C px Vector 278 Occ=0.000000D+00 E= 2.924652D+00 MO Center= 8.9D-01, -5.2D-01, 5.2D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.532613 2 N s 334 -3.318255 13 C s 257 2.635191 10 N s 68 -1.910679 3 O s 361 1.783620 14 O s 95 -1.642617 4 C s 335 -1.636960 13 C px 93 1.603035 4 C py 284 -1.255773 11 O s 243 -1.171746 9 C d 2 Vector 279 Occ=0.000000D+00 E= 2.927988D+00 MO Center= 1.7D+00, -2.7D-01, 4.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.171977 1 O s 380 -3.158684 15 H s 41 -3.031102 2 N s 334 -2.450095 13 C s 172 -2.296706 7 C s 145 2.096994 6 C s 257 -2.060105 10 N s 390 -2.057160 16 H s 91 1.985129 4 C s 120 -1.808944 5 C py Vector 280 Occ=0.000000D+00 E= 2.997572D+00 MO Center= 9.3D-01, 3.9D-01, 2.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -7.471007 6 C s 95 6.842270 4 C s 226 -5.362758 9 C s 172 4.000261 7 C s 173 -2.863897 7 C px 257 2.801995 10 N s 118 2.696309 5 C s 231 2.657439 9 C px 340 2.620830 13 C py 150 2.395485 6 C px Vector 281 Occ=0.000000D+00 E= 3.007243D+00 MO Center= 1.4D+00, -3.6D-02, 3.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.672890 9 C s 173 2.477261 7 C px 41 2.293817 2 N s 119 -1.732884 5 C px 232 1.691793 9 C py 147 -1.634032 6 C py 257 -1.608667 10 N s 149 1.596855 6 C s 95 -1.554363 4 C s 14 -1.545707 1 O s Vector 282 Occ=0.000000D+00 E= 3.026096D+00 MO Center= -2.0D-01, 3.1D-01, -6.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.791495 13 C s 172 -5.568386 7 C s 93 -3.729125 4 C py 340 3.515146 13 C py 92 3.181358 4 C px 227 2.911323 9 C px 95 2.877725 4 C s 336 -2.628476 13 C py 226 2.500716 9 C s 410 -2.322301 18 H s Vector 283 Occ=0.000000D+00 E= 3.049523D+00 MO Center= 9.5D-01, -3.9D-01, 7.0D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 5.525854 13 C s 145 -5.109518 6 C s 91 -4.877477 4 C s 120 3.226487 5 C py 93 -3.182404 4 C py 118 3.179116 5 C s 149 3.030919 6 C s 95 -2.337752 4 C s 174 -2.026567 7 C py 41 1.781921 2 N s Vector 284 Occ=0.000000D+00 E= 3.129764D+00 MO Center= 2.3D-01, -4.4D-02, 5.3D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.165025 6 C s 95 3.106402 4 C s 334 -1.474505 13 C s 118 1.433672 5 C s 361 1.280739 14 O s 145 -1.145751 6 C s 225 1.035510 9 C pz 90 -1.007173 4 C pz 410 0.919569 18 H s 178 -0.895340 7 C py Vector 285 Occ=0.000000D+00 E= 3.195657D+00 MO Center= 8.8D-01, -2.1D-01, 1.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -3.370998 13 C s 172 3.329734 7 C s 340 2.668864 13 C py 199 -2.149513 8 O s 95 1.970224 4 C s 42 -1.888954 2 N px 119 -1.841960 5 C px 146 1.801279 6 C px 232 -1.799374 9 C py 149 -1.744314 6 C s Vector 286 Occ=0.000000D+00 E= 3.216705D+00 MO Center= 1.4D+00, -6.9D-01, 1.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.736253 4 C s 145 4.697758 6 C s 120 -4.495112 5 C py 146 -4.351557 6 C px 118 -4.322397 5 C s 172 -2.995017 7 C s 257 2.394456 10 N s 93 2.263372 4 C py 336 2.193661 13 C py 162 1.974911 6 C d 2 Vector 287 Occ=0.000000D+00 E= 3.245650D+00 MO Center= 1.0D+00, -2.3D-01, 2.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.062668 4 C s 334 -1.706969 13 C s 361 1.364866 14 O s 337 1.314388 13 C pz 257 1.266399 10 N s 336 0.919603 13 C py 335 -0.887460 13 C px 171 -0.882626 7 C pz 118 -0.869214 5 C s 232 -0.865341 9 C py Vector 288 Occ=0.000000D+00 E= 3.286318D+00 MO Center= 3.0D-01, 1.2D-01, 5.1D-03, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.168877 13 C s 226 -5.601213 9 C s 172 4.175551 7 C s 410 -2.981000 18 H s 149 2.712662 6 C s 336 2.674379 13 C py 228 2.524351 9 C py 95 -2.466123 4 C s 146 1.924901 6 C px 174 -1.901866 7 C py Vector 289 Occ=0.000000D+00 E= 3.353756D+00 MO Center= 5.3D-01, -3.3D-01, 9.7D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.204623 13 C s 410 -2.765198 18 H s 145 -2.670388 6 C s 335 -2.118474 13 C px 226 -2.092260 9 C s 172 2.014440 7 C s 118 1.338166 5 C s 37 -1.280620 2 N s 380 1.205407 15 H s 174 -0.947001 7 C py Vector 290 Occ=0.000000D+00 E= 3.381805D+00 MO Center= 1.1D+00, -4.4D-01, 1.8D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 3.198435 5 C s 410 -2.387316 18 H s 91 -2.065546 4 C s 146 1.763594 6 C px 226 -1.764181 9 C s 335 -1.739265 13 C px 145 -1.715852 6 C s 172 1.440021 7 C s 253 1.367857 10 N s 120 1.273622 5 C py Vector 291 Occ=0.000000D+00 E= 3.397112D+00 MO Center= 4.0D-01, -4.5D-01, 1.4D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.806300 13 C s 336 4.806960 13 C py 145 -4.358697 6 C s 174 -3.522686 7 C py 410 -3.521049 18 H s 226 -3.420747 9 C s 228 3.357241 9 C py 227 2.923996 9 C px 229 2.747260 9 C pz 118 2.716418 5 C s Vector 292 Occ=0.000000D+00 E= 3.434693D+00 MO Center= 6.3D-01, -1.2D-01, 1.2D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.169939 4 C s 37 -2.632358 2 N s 226 -2.496449 9 C s 253 2.179137 10 N s 340 1.122331 13 C py 97 -1.108147 4 C py 185 -1.086756 7 C d -2 228 -1.073407 9 C py 149 -1.012026 6 C s 332 1.010706 13 C py Vector 293 Occ=0.000000D+00 E= 3.435937D+00 MO Center= 8.5D-01, -3.1D-01, 1.8D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 5.536639 13 C s 145 -3.409695 6 C s 226 -3.395945 9 C s 149 -3.378657 6 C s 95 3.050713 4 C s 93 -2.353879 4 C py 91 -2.091578 4 C s 228 1.619672 9 C py 232 1.586901 9 C py 162 1.482172 6 C d 2 Vector 294 Occ=0.000000D+00 E= 3.466483D+00 MO Center= 6.8D-01, -2.4D-01, 9.3D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.144617 4 C s 118 -4.012477 5 C s 172 -2.360254 7 C s 145 2.121251 6 C s 119 2.102256 5 C px 92 2.073237 4 C px 146 -1.741415 6 C px 390 1.506863 16 H s 174 1.465429 7 C py 120 -1.254882 5 C py Vector 295 Occ=0.000000D+00 E= 3.482777D+00 MO Center= 1.2D+00, -8.3D-01, 1.1D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.567739 5 C s 226 -3.908356 9 C s 145 3.153747 6 C s 173 -2.886615 7 C px 93 2.819360 4 C py 334 -2.534114 13 C s 336 2.283871 13 C py 92 -2.057633 4 C px 380 -1.952609 15 H s 150 1.749825 6 C px Vector 296 Occ=0.000000D+00 E= 3.502662D+00 MO Center= 8.0D-01, -3.0D-01, 1.6D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.925086 5 C s 92 -3.228188 4 C px 93 2.602845 4 C py 336 2.502527 13 C py 119 -1.920540 5 C px 41 1.692891 2 N s 410 -1.605762 18 H s 38 1.528513 2 N px 39 -1.507389 2 N py 14 -1.454896 1 O s Vector 297 Occ=0.000000D+00 E= 3.516677D+00 MO Center= 6.5D-01, -8.2D-02, 1.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -3.447620 4 C s 149 3.288221 6 C s 91 3.182232 4 C s 227 -2.711675 9 C px 173 -2.468986 7 C px 150 -1.939742 6 C px 253 -1.807145 10 N s 334 -1.690228 13 C s 231 -1.634452 9 C px 172 1.615860 7 C s Vector 298 Occ=0.000000D+00 E= 3.538900D+00 MO Center= 5.0D-01, -3.2D-01, 1.6D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 337 2.748016 13 C pz 334 2.356482 13 C s 91 -2.020878 4 C s 145 -2.011198 6 C s 226 -1.865522 9 C s 162 1.837902 6 C d 2 361 1.716846 14 O s 199 1.674851 8 O s 131 1.635120 5 C d -2 104 1.562373 4 C d -2 Vector 299 Occ=0.000000D+00 E= 3.558025D+00 MO Center= 5.3D-01, -1.3D-01, 1.2D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.355332 4 C s 118 -4.218645 5 C s 172 -3.861569 7 C s 334 3.370902 13 C s 95 -2.972957 4 C s 149 2.894499 6 C s 119 2.255117 5 C px 146 -2.128437 6 C px 410 -1.991202 18 H s 229 1.882019 9 C pz Vector 300 Occ=0.000000D+00 E= 3.591864D+00 MO Center= 9.8D-01, -1.5D-02, 2.8D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.677900 6 C s 172 -4.344631 7 C s 199 3.209963 8 O s 173 -2.486643 7 C px 253 2.038354 10 N s 226 -2.025442 9 C s 124 -1.764338 5 C py 201 -1.677625 8 O py 91 1.653891 4 C s 41 1.621008 2 N s Vector 301 Occ=0.000000D+00 E= 3.615539D+00 MO Center= 1.0D+00, -1.0D-01, 2.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.695409 6 C s 95 4.331415 4 C s 228 -3.237247 9 C py 174 2.834400 7 C py 257 2.699882 10 N s 41 -2.662621 2 N s 172 -2.563178 7 C s 226 2.091924 9 C s 334 -2.024740 13 C s 203 -1.827977 8 O s Vector 302 Occ=0.000000D+00 E= 3.645170D+00 MO Center= 9.0D-01, -5.1D-02, 2.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.153431 6 C s 149 -3.580823 6 C s 95 3.182326 4 C s 146 -2.746557 6 C px 172 -2.525429 7 C s 174 1.588726 7 C py 123 1.468480 5 C px 227 -1.464007 9 C px 391 1.378809 16 H s 410 -1.352983 18 H s Vector 303 Occ=0.000000D+00 E= 3.677052D+00 MO Center= 7.4D-01, -4.4D-01, 3.7D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 2.550297 9 C px 118 -2.226926 5 C s 226 -1.905783 9 C s 253 1.630895 10 N s 337 1.528219 13 C pz 172 -1.449801 7 C s 361 1.398231 14 O s 336 1.230246 13 C py 93 1.084781 4 C py 365 1.081997 14 O s Vector 304 Occ=0.000000D+00 E= 3.689170D+00 MO Center= 5.9D-01, -2.4D-02, 8.1D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.902350 4 C s 149 4.026786 6 C s 95 -3.827976 4 C s 37 -2.354985 2 N s 227 -1.833716 9 C px 365 -1.820584 14 O s 253 -1.769438 10 N s 231 -1.699925 9 C px 337 -1.498115 13 C pz 124 -1.386543 5 C py Vector 305 Occ=0.000000D+00 E= 3.697114D+00 MO Center= 1.1D+00, -1.6D-01, 2.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 2.964917 4 C px 91 2.907174 4 C s 149 2.767875 6 C s 226 2.398068 9 C s 336 -2.316611 13 C py 95 -2.238641 4 C s 118 -2.158695 5 C s 145 -1.752929 6 C s 119 1.733608 5 C px 228 -1.738527 9 C py Vector 306 Occ=0.000000D+00 E= 3.725001D+00 MO Center= 8.1D-01, -3.4D-01, 1.4D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.695074 6 C s 118 -7.205819 5 C s 226 -4.227338 9 C s 149 -3.306955 6 C s 120 -3.257987 5 C py 95 2.522141 4 C s 146 -2.516875 6 C px 91 2.014095 4 C s 410 1.830001 18 H s 335 1.725252 13 C px Vector 307 Occ=0.000000D+00 E= 3.754661D+00 MO Center= 5.2D-01, -3.8D-01, -2.5D-03, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.994931 5 C s 91 -4.439665 4 C s 95 4.315384 4 C s 149 -3.787020 6 C s 41 -3.011103 2 N s 93 -2.688372 4 C py 334 2.429456 13 C s 120 2.258160 5 C py 226 -1.723795 9 C s 174 1.622089 7 C py Vector 308 Occ=0.000000D+00 E= 3.759218D+00 MO Center= 6.0D-01, -2.2D-01, 1.1D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.203076 6 C s 91 -2.633347 4 C s 172 -2.600411 7 C s 149 -2.490497 6 C s 95 2.165485 4 C s 334 2.075035 13 C s 174 1.504214 7 C py 146 -1.338763 6 C px 41 1.169530 2 N s 118 -1.150192 5 C s Vector 309 Occ=0.000000D+00 E= 3.767109D+00 MO Center= 2.3D-01, 1.5D-02, -1.1D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.241786 5 C s 336 4.243649 13 C py 172 -3.429384 7 C s 227 3.166098 9 C px 92 -2.922885 4 C px 93 2.904801 4 C py 229 2.236901 9 C pz 91 2.078950 4 C s 228 1.755431 9 C py 174 -1.500125 7 C py Vector 310 Occ=0.000000D+00 E= 3.788354D+00 MO Center= 2.9D-01, -1.7D-01, -1.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.851796 13 C s 226 -5.528013 9 C s 337 4.303346 13 C pz 410 -3.623556 18 H s 149 -3.480840 6 C s 95 3.038077 4 C s 361 2.800519 14 O s 333 2.052971 13 C pz 228 1.822129 9 C py 91 -1.784576 4 C s Vector 311 Occ=0.000000D+00 E= 3.808976D+00 MO Center= 6.4D-01, -1.8D-01, 1.6D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.768836 5 C s 172 -6.627931 7 C s 92 -5.287232 4 C px 336 4.070923 13 C py 227 3.608539 9 C px 119 -3.127856 5 C px 145 2.438895 6 C s 93 1.833751 4 C py 232 -1.679356 9 C py 253 1.680188 10 N s Vector 312 Occ=0.000000D+00 E= 3.828945D+00 MO Center= 2.8D-01, -6.2D-01, -1.5D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.712002 4 C s 334 -3.242374 13 C s 336 3.026198 13 C py 93 2.135479 4 C py 227 1.971477 9 C px 410 1.906962 18 H s 118 -1.608816 5 C s 120 -1.585268 5 C py 68 1.366812 3 O s 149 -1.356473 6 C s Vector 313 Occ=0.000000D+00 E= 3.833620D+00 MO Center= 6.1D-01, -2.0D-01, 1.5D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.572014 4 C s 172 -2.249137 7 C s 92 1.735451 4 C px 174 1.454867 7 C py 147 1.377769 6 C py 149 1.305062 6 C s 175 1.307853 7 C pz 334 -1.252170 13 C s 257 1.223051 10 N s 335 -1.201669 13 C px Vector 314 Occ=0.000000D+00 E= 3.854324D+00 MO Center= 7.2D-01, -4.5D-01, 4.2D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.989514 4 C s 226 -6.215560 9 C s 119 3.064383 5 C px 172 3.052412 7 C s 41 -2.434463 2 N s 118 -2.242113 5 C s 227 -2.222992 9 C px 173 -2.166411 7 C px 147 2.106376 6 C py 336 1.802067 13 C py Vector 315 Occ=0.000000D+00 E= 3.868348D+00 MO Center= 5.2D-01, 4.9D-01, 2.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -7.728026 9 C s 172 7.556568 7 C s 145 -5.790990 6 C s 118 4.758599 5 C s 334 4.638967 13 C s 174 -3.256052 7 C py 228 2.637960 9 C py 92 -2.469770 4 C px 146 2.387020 6 C px 410 -2.376124 18 H s Vector 316 Occ=0.000000D+00 E= 3.928401D+00 MO Center= 1.2D+00, 5.5D-02, 3.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.797128 4 C s 334 -2.527052 13 C s 118 -2.246837 5 C s 172 1.838584 7 C s 227 -1.752254 9 C px 173 -1.484292 7 C px 149 1.285147 6 C s 390 1.287753 16 H s 142 -1.203069 6 C px 131 -1.196574 5 C d -2 Vector 317 Occ=0.000000D+00 E= 3.932230D+00 MO Center= 7.9D-01, 1.5D-01, 2.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.263955 7 C s 145 -6.575260 6 C s 226 -6.581728 9 C s 334 5.412817 13 C s 118 5.161674 5 C s 174 -3.522839 7 C py 228 3.179192 9 C py 146 2.784455 6 C px 91 -2.738977 4 C s 390 -2.584557 16 H s Vector 318 Occ=0.000000D+00 E= 3.961680D+00 MO Center= 5.4D-01, 4.8D-01, 3.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.878986 13 C s 95 4.181339 4 C s 149 -4.095660 6 C s 118 2.342136 5 C s 91 -2.056071 4 C s 231 1.694822 9 C px 335 1.695937 13 C px 108 1.631443 4 C d 2 150 1.584322 6 C px 173 1.515541 7 C px Vector 319 Occ=0.000000D+00 E= 3.981100D+00 MO Center= 6.8D-01, -9.3D-02, 1.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.938560 6 C s 95 -3.563438 4 C s 91 2.184228 4 C s 334 -1.964966 13 C s 226 1.882481 9 C s 118 -1.854565 5 C s 172 -1.840280 7 C s 145 1.823048 6 C s 335 -1.729879 13 C px 233 -1.237059 9 C pz Vector 320 Occ=0.000000D+00 E= 4.009334D+00 MO Center= 1.0D-01, -6.5D-01, -1.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 -3.072648 7 C s 91 2.921015 4 C s 227 2.342131 9 C px 173 2.256583 7 C px 226 2.236220 9 C s 118 -2.131941 5 C s 145 1.819001 6 C s 95 -1.443287 4 C s 149 1.426751 6 C s 257 1.419130 10 N s Vector 321 Occ=0.000000D+00 E= 4.018006D+00 MO Center= -2.2D-01, 4.7D-01, 1.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.289580 6 C s 95 -4.756790 4 C s 226 2.811863 9 C s 92 2.074680 4 C px 231 -1.823085 9 C px 41 1.755131 2 N s 119 1.704668 5 C px 178 1.682415 7 C py 232 -1.551371 9 C py 118 -1.524947 5 C s Vector 322 Occ=0.000000D+00 E= 4.036658D+00 MO Center= 1.9D-01, -3.3D-01, -3.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 4.212669 9 C s 149 -4.051107 6 C s 95 3.767054 4 C s 334 -3.656953 13 C s 162 2.993000 6 C d 2 232 2.572045 9 C py 380 2.407966 15 H s 135 2.298847 5 C d 2 145 2.280645 6 C s 131 2.143682 5 C d -2 Vector 323 Occ=0.000000D+00 E= 4.082925D+00 MO Center= -7.6D-01, 4.6D-01, -1.1D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.773205 13 C s 227 3.105762 9 C px 91 2.326620 4 C s 226 -1.912708 9 C s 336 1.910226 13 C py 253 1.841351 10 N s 229 1.824785 9 C pz 173 1.505390 7 C px 41 -1.421941 2 N s 172 -1.346002 7 C s Vector 324 Occ=0.000000D+00 E= 4.085969D+00 MO Center= 8.5D-01, 1.0D-01, 3.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.534739 13 C s 118 -3.021650 5 C s 149 -2.726334 6 C s 173 2.705385 7 C px 95 2.617419 4 C s 147 -2.601353 6 C py 227 2.591189 9 C px 203 -1.949551 8 O s 239 -1.902615 9 C d -2 340 1.619681 13 C py Vector 325 Occ=0.000000D+00 E= 4.105334D+00 MO Center= 1.5D+00, -4.8D-01, 1.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 2.297456 6 C s 226 2.076153 9 C s 172 -1.856813 7 C s 118 -1.743161 5 C s 173 1.535040 7 C px 147 -1.318162 6 C py 380 -1.109519 15 H s 390 -1.045812 16 H s 116 -0.986854 5 C py 203 -0.939069 8 O s Vector 326 Occ=0.000000D+00 E= 4.112965D+00 MO Center= 1.6D+00, -3.7D-01, 2.8D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.193274 7 C s 145 -2.646236 6 C s 41 1.933130 2 N s 118 1.743642 5 C s 91 -1.710628 4 C s 92 -1.600488 4 C px 231 -1.495086 9 C px 380 1.411071 15 H s 95 -1.319901 4 C s 226 -1.264814 9 C s Vector 327 Occ=0.000000D+00 E= 4.125343D+00 MO Center= 2.1D-01, 2.4D-01, -1.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.360911 6 C s 95 -5.449775 4 C s 334 3.718683 13 C s 227 2.117035 9 C px 390 1.747282 16 H s 340 -1.709711 13 C py 93 -1.654847 4 C py 177 -1.619962 7 C px 123 -1.606407 5 C px 178 1.586555 7 C py Vector 328 Occ=0.000000D+00 E= 4.155308D+00 MO Center= 1.6D+00, -1.5D+00, 3.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.963145 6 C s 95 -1.645981 4 C s 334 1.317074 13 C s 253 -1.258892 10 N s 227 -1.193063 9 C px 173 -1.000219 7 C px 93 -0.979000 4 C py 177 -0.944122 7 C px 385 -0.888952 15 H pz 228 0.864514 9 C py Vector 329 Occ=0.000000D+00 E= 4.170523D+00 MO Center= 9.2D-01, -3.0D-01, 1.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.779428 6 C s 257 -2.231474 10 N s 173 -2.048529 7 C px 253 -2.012922 10 N s 227 -1.936194 9 C px 95 -1.711335 4 C s 239 -1.708531 9 C d -2 119 -1.679703 5 C px 118 -1.411223 5 C s 177 -1.392320 7 C px Vector 330 Occ=0.000000D+00 E= 4.199400D+00 MO Center= 1.0D+00, 1.9D-01, 3.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.458069 4 C s 149 3.411187 6 C s 95 -3.244863 4 C s 172 -3.075026 7 C s 226 2.885152 9 C s 334 -2.741969 13 C s 37 -2.683994 2 N s 118 -2.546164 5 C s 228 -2.153994 9 C py 336 -1.806718 13 C py Vector 331 Occ=0.000000D+00 E= 4.233458D+00 MO Center= -1.1D-01, 4.0D-01, -3.6D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.419231 4 C s 118 -2.554675 5 C s 149 2.281372 6 C s 334 -2.289323 13 C s 226 -2.173963 9 C s 172 2.080484 7 C s 95 -1.856846 4 C s 253 1.768249 10 N s 145 1.495697 6 C s 335 -1.456153 13 C px Vector 332 Occ=0.000000D+00 E= 4.276671D+00 MO Center= 5.5D-01, -1.3D-01, 1.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 2.493179 6 C s 91 1.785067 4 C s 334 -1.715001 13 C s 335 -1.613584 13 C px 41 -1.595851 2 N s 337 -1.319191 13 C pz 257 1.271560 10 N s 147 1.237881 6 C py 93 1.222802 4 C py 37 1.192534 2 N s Vector 333 Occ=0.000000D+00 E= 4.297725D+00 MO Center= 4.1D-01, 3.8D-01, -1.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.850223 7 C s 226 -6.298317 9 C s 91 -3.173386 4 C s 334 2.921997 13 C s 380 2.426295 15 H s 41 2.398738 2 N s 335 2.382920 13 C px 145 -2.253259 6 C s 199 -2.030392 8 O s 93 -1.761871 4 C py Vector 334 Occ=0.000000D+00 E= 4.350456D+00 MO Center= 1.3D+00, 8.0D-01, 5.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.729556 6 C s 95 -4.278688 4 C s 145 3.381778 6 C s 150 -2.092680 6 C px 401 1.994294 17 H s 203 -1.948447 8 O s 118 -1.931574 5 C s 178 1.928968 7 C py 131 1.570917 5 C d -2 162 1.572593 6 C d 2 Vector 335 Occ=0.000000D+00 E= 4.364838D+00 MO Center= 1.5D-01, -6.2D-01, -1.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.086260 6 C s 172 -6.230245 7 C s 118 -6.175585 5 C s 334 -5.421165 13 C s 226 5.325419 9 C s 91 4.380642 4 C s 174 2.781668 7 C py 146 -2.567133 6 C px 228 -2.444723 9 C py 120 -2.380533 5 C py Vector 336 Occ=0.000000D+00 E= 4.388903D+00 MO Center= 5.2D-01, 3.8D-01, 2.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.785190 6 C s 118 -4.325604 5 C s 95 3.667254 4 C s 149 -3.609243 6 C s 390 -3.082559 16 H s 162 2.905241 6 C d 2 91 2.681839 4 C s 172 -2.221762 7 C s 185 -2.177148 7 C d -2 120 -2.164950 5 C py Vector 337 Occ=0.000000D+00 E= 4.410928D+00 MO Center= -9.1D-01, 6.6D-01, -1.2D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.575072 6 C s 95 -4.061227 4 C s 118 3.922979 5 C s 226 -3.825620 9 C s 91 -3.215817 4 C s 334 2.666744 13 C s 421 2.110239 19 H s 173 -2.015116 7 C px 172 1.818571 7 C s 177 -1.590625 7 C px Vector 338 Occ=0.000000D+00 E= 4.430521D+00 MO Center= 8.9D-01, -8.5D-01, -8.2D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.681092 7 C s 118 4.970774 5 C s 119 -3.970517 5 C px 92 -3.505598 4 C px 145 -3.360604 6 C s 91 -3.316107 4 C s 147 -3.027532 6 C py 226 -2.290839 9 C s 95 -2.266166 4 C s 336 2.223247 13 C py Vector 339 Occ=0.000000D+00 E= 4.450127D+00 MO Center= 8.7D-01, -9.4D-02, -3.4D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.158302 4 C s 173 -5.292973 7 C px 226 -5.114175 9 C s 147 4.593796 6 C py 119 3.399368 5 C px 227 -3.077245 9 C px 145 2.992003 6 C s 174 2.974906 7 C py 365 1.981788 14 O s 336 1.803813 13 C py Vector 340 Occ=0.000000D+00 E= 4.496437D+00 MO Center= -8.0D-01, -7.2D-02, 3.7D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 7.455467 13 C py 91 6.427090 4 C s 93 4.892011 4 C py 95 -4.362680 4 C s 149 4.009968 6 C s 227 3.787732 9 C px 335 -3.222746 13 C px 120 -2.516186 5 C py 172 -2.313180 7 C s 41 2.269992 2 N s Vector 341 Occ=0.000000D+00 E= 4.534910D+00 MO Center= 1.0D+00, 1.8D-01, 3.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.389173 5 C s 145 -5.351697 6 C s 173 -4.466371 7 C px 226 -4.247166 9 C s 172 4.138273 7 C s 147 4.097729 6 C py 227 -3.734595 9 C px 120 2.937278 5 C py 119 2.676660 5 C px 93 -2.395218 4 C py Vector 342 Occ=0.000000D+00 E= 4.626994D+00 MO Center= -5.1D-02, -3.8D-01, 6.7D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 3.025268 4 C px 173 -2.574071 7 C px 119 2.558722 5 C px 336 -2.565086 13 C py 227 -2.019135 9 C px 177 -1.956802 7 C px 93 -1.816182 4 C py 258 -1.783443 10 N px 147 1.758678 6 C py 311 1.606690 12 O s Vector 343 Occ=0.000000D+00 E= 4.655005D+00 MO Center= -2.2D-01, 1.7D-01, 2.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.747357 13 C s 149 3.159547 6 C s 95 -3.022237 4 C s 145 -3.002974 6 C s 227 2.174586 9 C px 284 2.169518 11 O s 119 2.132792 5 C px 14 -1.962550 1 O s 185 -1.925934 7 C d -2 42 1.853957 2 N px Vector 344 Occ=0.000000D+00 E= 4.698292D+00 MO Center= -1.8D-02, -3.2D-01, -7.6D-03, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.288627 6 C s 149 -2.654045 6 C s 95 2.462765 4 C s 390 -2.001955 16 H s 231 1.913704 9 C px 336 1.904259 13 C py 42 -1.523564 2 N px 14 1.505760 1 O s 150 1.457634 6 C px 93 1.344046 4 C py Vector 345 Occ=0.000000D+00 E= 4.760632D+00 MO Center= 7.3D-01, -8.5D-01, 6.4D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.706697 5 C s 149 -5.036007 6 C s 95 4.767298 4 C s 91 -4.130695 4 C s 145 -3.973678 6 C s 380 -3.724371 15 H s 131 -2.494920 5 C d -2 174 -2.169246 7 C py 135 -1.886953 5 C d 2 162 -1.895148 6 C d 2 Vector 346 Occ=0.000000D+00 E= 4.893723D+00 MO Center= -1.2D-01, 1.4D+00, 5.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 6.529701 9 C s 253 -4.519768 10 N s 145 -2.071597 6 C s 172 -1.676313 7 C s 150 -1.592856 6 C px 334 -1.563405 13 C s 390 1.498895 16 H s 224 1.411913 9 C py 255 1.359762 10 N py 257 -1.289225 10 N s Vector 347 Occ=0.000000D+00 E= 4.901011D+00 MO Center= -7.9D-02, -1.6D+00, -3.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.242891 4 C s 95 -3.978315 4 C s 149 3.984706 6 C s 37 -3.865126 2 N s 334 -2.244186 13 C s 145 -2.036250 6 C s 150 -1.929029 6 C px 231 -1.782738 9 C px 390 1.579575 16 H s 89 -1.493778 4 C py Vector 348 Occ=0.000000D+00 E= 5.036865D+00 MO Center= -6.4D-01, -1.3D+00, -3.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.548787 4 C s 149 -1.404535 6 C s 91 1.190541 4 C s 37 -1.090666 2 N s 48 0.813313 2 N d 1 53 -0.783664 2 N d 1 93 -0.542808 4 C py 348 0.490037 13 C d -1 105 0.486251 4 C d -1 341 0.464032 13 C pz Vector 349 Occ=0.000000D+00 E= 5.038644D+00 MO Center= -4.0D-01, 4.1D-01, 2.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.658422 9 C s 334 -2.114044 13 C s 145 1.839647 6 C s 253 -1.637518 10 N s 149 1.453223 6 C s 91 1.195440 4 C s 337 -1.140504 13 C pz 118 -1.131101 5 C s 120 -1.059247 5 C py 124 -1.008207 5 C py Vector 350 Occ=0.000000D+00 E= 5.054225D+00 MO Center= 5.8D-01, -6.1D-01, 1.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.226157 6 C s 334 -3.507077 13 C s 174 2.150343 7 C py 91 2.111588 4 C s 172 -2.063312 7 C s 226 1.747547 9 C s 228 -1.709544 9 C py 257 1.627052 10 N s 149 1.527625 6 C s 124 -1.319094 5 C py Vector 351 Occ=0.000000D+00 E= 5.072018D+00 MO Center= -4.9D-01, -1.5D+00, -4.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.200645 6 C s 95 -1.787159 4 C s 334 -1.623127 13 C s 91 1.271264 4 C s 92 -1.091518 4 C px 37 -1.001178 2 N s 232 -0.937393 9 C py 145 0.905178 6 C s 93 0.889970 4 C py 172 0.771115 7 C s Vector 352 Occ=0.000000D+00 E= 5.074326D+00 MO Center= -5.8D-01, 1.6D+00, 5.7D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -2.176721 13 C s 172 1.992723 7 C s 226 -1.508312 9 C s 227 -1.352073 9 C px 410 0.953105 18 H s 91 0.900696 4 C s 95 -0.891504 4 C s 173 -0.855060 7 C px 411 0.737488 18 H s 265 -0.690180 10 N d 2 Vector 353 Occ=0.000000D+00 E= 5.185741D+00 MO Center= 1.1D+00, 1.6D+00, 9.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.268511 4 C s 149 -3.233116 6 C s 179 -1.072670 7 C pz 198 1.068279 8 O pz 340 1.060379 13 C py 177 1.036273 7 C px 194 -0.857932 8 O pz 311 -0.861668 12 O s 227 -0.850109 9 C px 233 0.843087 9 C pz Vector 354 Occ=0.000000D+00 E= 5.205590D+00 MO Center= 6.2D-01, -1.5D+00, -1.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.434544 5 C s 226 -1.572236 9 C s 124 -1.507147 5 C py 145 -1.472885 6 C s 14 1.454299 1 O s 334 -1.222630 13 C s 336 1.224708 13 C py 68 -1.124031 3 O s 95 -1.117622 4 C s 116 1.062032 5 C py Vector 355 Occ=0.000000D+00 E= 5.219996D+00 MO Center= -4.1D-01, -9.6D-01, -5.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.278189 6 C s 95 3.081452 4 C s 231 1.138347 9 C px 9 1.029538 1 O pz 178 -0.876984 7 C py 5 -0.839854 1 O pz 334 -0.773385 13 C s 41 -0.753635 2 N s 233 0.737886 9 C pz 230 0.686892 9 C s Vector 356 Occ=0.000000D+00 E= 5.227581D+00 MO Center= -2.8D-01, -4.2D-02, 3.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -1.765463 6 C s 95 1.629523 4 C s 232 1.079105 9 C py 311 0.988447 12 O s 9 -0.946532 1 O pz 233 0.897445 9 C pz 341 -0.877455 13 C pz 259 -0.864911 10 N py 5 0.772830 1 O pz 306 -0.754747 12 O pz Vector 357 Occ=0.000000D+00 E= 5.229052D+00 MO Center= 1.4D-01, 2.5D-01, 1.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.092560 9 C s 336 -1.738931 13 C py 92 1.450446 4 C px 253 -1.199097 10 N s 91 -1.171658 4 C s 143 1.161315 6 C py 172 -1.164501 7 C s 332 -1.150836 13 C py 37 1.089197 2 N s 42 1.018844 2 N px Vector 358 Occ=0.000000D+00 E= 5.239813D+00 MO Center= -1.1D+00, -1.5D+00, -5.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.329752 6 C s 95 2.285020 4 C s 226 -1.582793 9 C s 336 1.458039 13 C py 91 1.338469 4 C s 68 1.229051 3 O s 42 1.017207 2 N px 63 0.983102 3 O pz 124 0.960512 5 C py 177 0.857815 7 C px Vector 359 Occ=0.000000D+00 E= 5.248573D+00 MO Center= -1.4D+00, -2.9D-01, -2.7D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.434500 6 C s 95 4.107992 4 C s 178 -1.485214 7 C py 68 1.462762 3 O s 118 -1.389938 5 C s 41 -1.378814 2 N s 177 1.367359 7 C px 284 1.145079 11 O s 232 1.134206 9 C py 123 1.108857 5 C px Vector 360 Occ=0.000000D+00 E= 5.259910D+00 MO Center= -1.0D+00, 1.1D+00, 2.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.032451 3 O s 42 1.671178 2 N px 311 -1.440511 12 O s 258 1.373383 10 N px 284 1.302393 11 O s 41 -1.143231 2 N s 336 1.043826 13 C py 14 -1.020996 1 O s 96 -0.966021 4 C px 178 -0.884712 7 C py Vector 361 Occ=0.000000D+00 E= 5.270244D+00 MO Center= -7.1D-02, 2.0D+00, 9.7D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 2.866619 12 O s 260 -1.859289 10 N pz 284 -1.481797 11 O s 259 -1.459527 10 N py 253 1.259959 10 N s 227 1.228231 9 C px 226 -1.119328 9 C s 340 -1.124198 13 C py 149 -1.075313 6 C s 91 1.017956 4 C s Vector 362 Occ=0.000000D+00 E= 5.284833D+00 MO Center= 3.2D-01, -2.0D+00, -3.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.172768 6 C s 95 -4.570556 4 C s 14 3.438829 1 O s 43 2.935038 2 N py 68 -2.380524 3 O s 123 -2.172494 5 C px 42 -1.848087 2 N px 177 -1.623879 7 C px 97 -1.536147 4 C py 145 1.429989 6 C s Vector 363 Occ=0.000000D+00 E= 5.314915D+00 MO Center= -8.3D-01, -1.2D+00, -4.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.141182 6 C s 95 -4.608085 4 C s 41 -2.674027 2 N s 68 1.805345 3 O s 177 -1.799078 7 C px 37 1.710288 2 N s 91 -1.459534 4 C s 104 -1.434314 4 C d -2 340 -1.419369 13 C py 226 1.404060 9 C s Vector 364 Occ=0.000000D+00 E= 5.331405D+00 MO Center= -8.3D-01, 1.4D+00, 2.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 4.621090 11 O s 257 -3.876474 10 N s 258 3.259255 10 N px 340 2.833644 13 C py 95 2.403771 4 C s 14 1.591908 1 O s 260 1.591960 10 N pz 228 -1.546579 9 C py 149 -1.525273 6 C s 177 1.461824 7 C px Vector 365 Occ=0.000000D+00 E= 5.337735D+00 MO Center= -1.7D-01, -1.9D-01, 7.3D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.394944 6 C s 95 3.368400 4 C s 226 2.841140 9 C s 118 -2.502768 5 C s 91 2.482070 4 C s 172 -2.176864 7 C s 145 2.108762 6 C s 334 -1.838589 13 C s 173 1.627903 7 C px 41 -1.443210 2 N s Vector 366 Occ=0.000000D+00 E= 5.387711D+00 MO Center= 1.6D-01, -2.9D-01, 6.4D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 143 1.981693 6 C py 257 1.912144 10 N s 115 1.845141 5 C px 88 1.614430 4 C px 41 -1.588198 2 N s 169 -1.578831 7 C px 223 -1.534707 9 C px 173 -1.207408 7 C px 119 1.159318 5 C px 147 1.148784 6 C py Vector 367 Occ=0.000000D+00 E= 5.407880D+00 MO Center= -8.6D-01, 1.3D-01, -1.5D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.857570 3 O s 41 -2.581829 2 N s 336 2.226265 13 C py 42 2.165774 2 N px 340 -2.151810 13 C py 339 -1.459453 13 C px 91 1.306215 4 C s 358 1.269497 14 O px 93 1.173579 4 C py 14 -1.112070 1 O s Vector 368 Occ=0.000000D+00 E= 5.655935D+00 MO Center= -7.0D-01, 1.6D-01, -7.3D-04, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -2.827085 4 C s 149 2.672655 6 C s 41 2.641068 2 N s 334 -2.482688 13 C s 93 1.476749 4 C py 50 1.426680 2 N d -2 228 -1.424180 9 C py 270 -1.389233 10 N d 2 92 1.308057 4 C px 239 1.279073 9 C d -2 Vector 369 Occ=0.000000D+00 E= 5.665252D+00 MO Center= -7.3D-01, 8.8D-01, 1.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.935750 10 N s 172 -2.350465 7 C s 334 -2.228036 13 C s 228 -1.886861 9 C py 226 1.755763 9 C s 149 -1.735328 6 C s 231 1.731673 9 C px 227 1.693293 9 C px 311 -1.655242 12 O s 173 1.605050 7 C px Vector 370 Occ=0.000000D+00 E= 5.688709D+00 MO Center= -5.7D-01, -4.3D-01, -1.7D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.133043 2 N s 93 2.004349 4 C py 39 1.851014 2 N py 172 1.859371 7 C s 50 1.413962 2 N d -2 255 1.351568 10 N py 97 1.329790 4 C py 104 -1.332184 4 C d -2 239 -1.260760 9 C d -2 38 1.243090 2 N px Vector 371 Occ=0.000000D+00 E= 5.726926D+00 MO Center= -8.4D-01, 2.5D-01, -1.1D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.392355 9 C s 257 -1.840931 10 N s 118 -1.661079 5 C s 334 -1.666865 13 C s 91 1.559609 4 C s 361 -1.480792 14 O s 365 1.459417 14 O s 341 1.426354 13 C pz 360 -1.362672 14 O pz 41 1.261997 2 N s Vector 372 Occ=0.000000D+00 E= 5.742579D+00 MO Center= -4.9D-01, -9.7D-01, -2.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.162610 13 C s 54 2.169004 2 N d 2 108 1.809393 4 C d 2 226 1.778484 9 C s 14 -1.691320 1 O s 311 -1.626470 12 O s 104 1.472938 4 C d -2 257 1.275212 10 N s 172 -1.255169 7 C s 335 1.219719 13 C px Vector 373 Occ=0.000000D+00 E= 5.826535D+00 MO Center= 1.6D+00, 1.4D+00, 9.7D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.716620 4 C s 149 -3.677236 6 C s 199 -3.647413 8 O s 257 -2.907942 10 N s 232 2.132378 9 C py 334 -1.918019 13 C s 172 1.897768 7 C s 178 -1.736191 7 C py 91 1.723217 4 C s 227 -1.726013 9 C px Vector 374 Occ=0.000000D+00 E= 6.190328D+00 MO Center= -8.5D-01, -4.8D-02, -1.3D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.919034 4 C s 95 -3.136967 4 C s 149 2.976987 6 C s 336 2.666656 13 C py 37 -1.833371 2 N s 420 -1.632284 19 H s 359 1.429880 14 O py 257 1.331089 10 N s 340 -1.331287 13 C py 253 -1.206480 10 N s Vector 375 Occ=0.000000D+00 E= 6.209719D+00 MO Center= -7.2D-01, 9.9D-01, -3.4D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.099604 9 C s 253 -2.473704 10 N s 334 -2.433739 13 C s 41 2.279547 2 N s 257 2.252492 10 N s 95 -2.218035 4 C s 336 -2.225192 13 C py 280 2.060855 11 O s 149 1.983661 6 C s 227 -1.737267 9 C px Vector 376 Occ=0.000000D+00 E= 6.237972D+00 MO Center= -8.5D-01, -8.4D-01, -3.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.939289 6 C s 95 2.901030 4 C s 37 2.811793 2 N s 41 -2.570955 2 N s 253 -2.206544 10 N s 91 -2.167939 4 C s 64 -1.861472 3 O s 10 -1.775113 1 O s 226 1.748178 9 C s 257 1.674858 10 N s Vector 377 Occ=0.000000D+00 E= 6.344168D+00 MO Center= 2.0D+00, 1.6D+00, 1.1D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.643907 6 C s 95 -2.289608 4 C s 196 1.931370 8 O px 185 1.845127 7 C d -2 162 -1.596698 6 C d 2 390 1.504976 16 H s 227 1.341283 9 C px 172 -1.326433 7 C s 177 -1.199558 7 C px 170 1.139271 7 C py Vector 378 Occ=0.000000D+00 E= 6.503222D+00 MO Center= -7.4D-01, 2.2D+00, 8.0D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 3.323809 12 O s 280 -2.636028 11 O s 311 -2.452381 12 O s 227 2.120850 9 C px 284 1.897278 11 O s 172 -1.805498 7 C s 334 1.742793 13 C s 254 -1.612885 10 N px 250 -1.488478 10 N px 258 1.476889 10 N px Vector 379 Occ=0.000000D+00 E= 6.516505D+00 MO Center= -9.6D-01, -2.5D+00, -6.9D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -3.152304 3 O s 10 2.974713 1 O s 334 2.618974 13 C s 118 -2.112349 5 C s 14 -2.059416 1 O s 38 -2.042624 2 N px 68 2.015034 3 O s 92 1.913719 4 C px 34 -1.897890 2 N px 42 1.540953 2 N px Vector 380 Occ=0.000000D+00 E= 6.931521D+00 MO Center= -3.9D-01, -3.4D+00, -8.1D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.872889 1 O d 1 41 -0.592803 2 N s 149 -0.558422 6 C s 95 0.504634 4 C s 26 -0.429629 1 O d 1 20 -0.421707 1 O d 0 91 0.410129 4 C s 73 0.364149 3 O d -1 19 -0.305891 1 O d -1 337 0.278519 13 C pz Vector 381 Occ=0.000000D+00 E= 6.944961D+00 MO Center= -3.2D-01, 2.9D+00, 1.4D+00, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.793613 6 C s 318 -0.672181 12 O d 1 257 -0.666895 10 N s 334 0.644380 13 C s 319 -0.610510 12 O d 2 95 -0.598591 4 C s 228 0.410564 9 C py 315 -0.385970 12 O d -2 316 -0.374262 12 O d -1 173 -0.368551 7 C px Vector 382 Occ=0.000000D+00 E= 6.961260D+00 MO Center= -1.7D+00, -2.5D+00, -8.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.577947 6 C s 95 -1.166667 4 C s 73 -0.999517 3 O d -1 92 0.861923 4 C px 336 -0.781324 13 C py 231 -0.642315 9 C px 118 -0.631862 5 C s 257 -0.627990 10 N s 226 0.574512 9 C s 178 0.530379 7 C py Vector 383 Occ=0.000000D+00 E= 6.985342D+00 MO Center= -1.5D+00, 2.2D+00, 2.6D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.908812 6 C s 340 -0.851801 13 C py 95 -0.730801 4 C s 290 0.656958 11 O d 0 336 -0.589949 13 C py 97 0.561710 4 C py 365 -0.514796 14 O s 118 -0.498242 5 C s 227 -0.496177 9 C px 289 0.475814 11 O d -1 Vector 384 Occ=0.000000D+00 E= 7.016374D+00 MO Center= -6.3D-01, 4.2D-01, 3.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.413923 13 C s 257 -1.284303 10 N s 172 -0.864960 7 C s 41 -0.849581 2 N s 226 0.756015 9 C s 280 -0.628514 11 O s 254 -0.569559 10 N px 228 0.541654 9 C py 145 0.529304 6 C s 229 0.527089 9 C pz Vector 385 Occ=0.000000D+00 E= 7.020258D+00 MO Center= -2.4D-01, -4.0D-01, 2.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.402222 7 C s 41 -1.124295 2 N s 336 -1.093799 13 C py 227 -1.042736 9 C px 93 -0.901760 4 C py 118 -0.878011 5 C s 257 0.863411 10 N s 280 0.850865 11 O s 229 -0.796066 9 C pz 254 0.768502 10 N px Vector 386 Occ=0.000000D+00 E= 7.047972D+00 MO Center= 1.1D+00, 4.5D-01, 5.9D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.170970 5 C s 334 -0.976059 13 C s 38 0.816253 2 N px 64 0.804069 3 O s 227 -0.772948 9 C px 10 -0.666995 1 O s 210 -0.613818 8 O d 1 208 -0.556805 8 O d -1 173 -0.516174 7 C px 92 -0.505962 4 C px Vector 387 Occ=0.000000D+00 E= 7.053458D+00 MO Center= -3.4D-01, -1.1D+00, -2.5D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.184482 5 C s 172 1.686982 7 C s 145 -1.556217 6 C s 227 -1.403490 9 C px 91 -1.291932 4 C s 336 -1.183070 13 C py 10 -1.146455 1 O s 38 1.021440 2 N px 64 1.004080 3 O s 173 -0.914029 7 C px Vector 388 Occ=0.000000D+00 E= 7.079650D+00 MO Center= -1.3D+00, 1.8D+00, 5.3D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 2.924200 13 C py 226 -2.083141 9 C s 93 1.797165 4 C py 172 1.377524 7 C s 91 1.199861 4 C s 92 -1.151052 4 C px 307 -1.096860 12 O s 149 1.073658 6 C s 118 1.058829 5 C s 228 1.046688 9 C py Vector 389 Occ=0.000000D+00 E= 7.111235D+00 MO Center= 1.8D+00, 1.9D+00, 1.2D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.024944 6 C s 95 -0.930754 4 C s 334 -0.771706 13 C s 209 -0.720528 8 O d 0 172 0.695125 7 C s 118 0.617677 5 C s 208 -0.562345 8 O d -1 214 0.492766 8 O d 0 210 0.486219 8 O d 1 335 -0.420813 13 C px Vector 390 Occ=0.000000D+00 E= 7.119674D+00 MO Center= -9.2D-01, -2.8D+00, -8.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.864016 6 C s 19 0.763074 1 O d -1 336 -0.764087 13 C py 91 -0.740329 4 C s 95 -0.687255 4 C s 75 0.664493 3 O d 1 24 -0.540691 1 O d -1 93 -0.507664 4 C py 337 -0.496620 13 C pz 80 -0.476028 3 O d 1 Vector 391 Occ=0.000000D+00 E= 7.122029D+00 MO Center= -9.9D-01, 2.3D+00, 6.5D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 1.136442 9 C s 95 0.918145 4 C s 149 -0.905212 6 C s 172 -0.878888 7 C s 317 -0.546064 12 O d 0 291 0.538109 11 O d 1 292 0.533881 11 O d 2 336 -0.517782 13 C py 118 -0.493457 5 C s 322 0.405859 12 O d 0 Vector 392 Occ=0.000000D+00 E= 7.153658D+00 MO Center= -8.2D-01, 1.1D+00, -5.5D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 0.889016 9 C s 149 0.685394 6 C s 95 -0.658018 4 C s 317 -0.574238 12 O d 0 373 -0.568706 14 O d 2 232 -0.481177 9 C py 227 0.457400 9 C px 257 0.442634 10 N s 173 0.438821 7 C px 91 -0.422271 4 C s Vector 393 Occ=0.000000D+00 E= 7.160538D+00 MO Center= -1.1D+00, -2.2D+00, -7.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.554970 5 C s 92 -1.324170 4 C px 334 -1.092292 13 C s 93 0.988327 4 C py 119 -0.890129 5 C px 336 0.825400 13 C py 95 -0.806607 4 C s 149 0.779374 6 C s 75 -0.737430 3 O d 1 145 -0.678396 6 C s Vector 394 Occ=0.000000D+00 E= 7.170226D+00 MO Center= -9.9D-01, 1.2D+00, -4.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.494806 13 C s 172 -1.700393 7 C s 227 1.573529 9 C px 92 1.563611 4 C px 118 -1.487551 5 C s 149 -1.350105 6 C s 95 1.182576 4 C s 337 0.971407 13 C pz 228 0.860330 9 C py 93 -0.800787 4 C py Vector 395 Occ=0.000000D+00 E= 7.237781D+00 MO Center= -1.1D+00, 3.5D-01, -2.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 0.954934 9 C px 256 -0.638889 10 N pz 254 -0.589902 10 N px 307 0.560892 12 O s 39 -0.556610 2 N py 38 0.543046 2 N px 255 -0.543234 10 N py 172 -0.529327 7 C s 173 0.502501 7 C px 72 -0.484327 3 O d -2 Vector 396 Occ=0.000000D+00 E= 7.256515D+00 MO Center= -1.0D+00, -3.4D-01, -2.1D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.217136 5 C s 172 1.216478 7 C s 145 -1.077409 6 C s 226 -0.813917 9 C s 91 -0.719462 4 C s 149 0.715271 6 C s 95 -0.694298 4 C s 68 -0.647850 3 O s 146 0.623656 6 C px 284 -0.609422 11 O s Vector 397 Occ=0.000000D+00 E= 7.288093D+00 MO Center= -1.3D-01, -3.4D-01, -8.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.428198 7 C s 226 -2.318542 9 C s 336 1.818754 13 C py 145 -1.447814 6 C s 118 1.408994 5 C s 199 -1.309730 8 O s 228 1.199685 9 C py 92 -1.062624 4 C px 335 0.991001 13 C px 93 0.975264 4 C py Vector 398 Occ=0.000000D+00 E= 7.308062D+00 MO Center= 1.2D+00, 1.2D+00, 5.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.510414 7 C s 199 -2.980686 8 O s 145 -2.583156 6 C s 149 1.815780 6 C s 201 1.585210 8 O py 203 -1.343293 8 O s 95 -1.219761 4 C s 400 1.211531 17 H s 178 1.099044 7 C py 336 -0.969913 13 C py Vector 399 Occ=0.000000D+00 E= 7.335398D+00 MO Center= -3.4D-01, 1.5D+00, -1.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.234614 9 C s 172 -1.897046 7 C s 365 -1.478408 14 O s 199 1.461045 8 O s 257 -1.445551 10 N s 361 -1.363355 14 O s 255 1.170188 10 N py 254 -1.019921 10 N px 203 0.935421 8 O s 420 0.915846 19 H s Vector 400 Occ=0.000000D+00 E= 7.374965D+00 MO Center= -9.3D-01, -6.7D-01, -7.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.592047 4 C s 41 -2.131010 2 N s 37 -1.686260 2 N s 149 -1.687237 6 C s 95 1.656879 4 C s 39 -1.529678 2 N py 253 -1.508156 10 N s 92 -1.312966 4 C px 336 1.276806 13 C py 172 -1.225893 7 C s Vector 401 Occ=0.000000D+00 E= 7.385918D+00 MO Center= -9.8D-01, 1.1D-02, -9.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.395495 4 C s 226 -2.227433 9 C s 336 1.830729 13 C py 257 1.810195 10 N s 361 -1.813821 14 O s 334 1.591778 13 C s 365 -1.531696 14 O s 149 1.344249 6 C s 41 -1.180889 2 N s 39 -1.151336 2 N py Vector 402 Occ=0.000000D+00 E= 7.408077D+00 MO Center= -1.1D+00, 5.9D-01, -1.1D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.331852 9 C s 257 -2.258546 10 N s 253 -2.233958 10 N s 91 -1.988343 4 C s 284 1.729348 11 O s 41 1.656398 2 N s 336 -1.622397 13 C py 68 -1.333978 3 O s 149 1.225680 6 C s 37 1.106103 2 N s Vector 403 Occ=0.000000D+00 E= 7.440259D+00 MO Center= 5.5D-01, 2.3D+00, 1.2D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 2.940176 10 N s 311 -2.742842 12 O s 307 -2.038269 12 O s 255 1.317285 10 N py 258 1.192551 10 N px 284 1.078757 11 O s 260 1.067217 10 N pz 310 1.059023 12 O pz 309 0.991360 12 O py 256 0.944093 10 N pz Vector 404 Occ=0.000000D+00 E= 7.458346D+00 MO Center= -7.4D-01, -2.9D+00, -8.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 5.401042 2 N s 10 -2.332038 1 O s 149 2.130753 6 C s 14 -2.097365 1 O s 95 -1.900556 4 C s 91 -1.687151 4 C s 64 -1.575220 3 O s 12 -1.497873 1 O py 119 -1.120912 5 C px 65 -1.110464 3 O px Vector 405 Occ=0.000000D+00 E= 7.480341D+00 MO Center= -1.5D+00, -2.1D-01, -3.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -2.867313 3 O s 14 2.789632 1 O s 284 2.623316 11 O s 92 2.139694 4 C px 38 -2.120229 2 N px 311 -2.028628 12 O s 42 -1.968427 2 N px 280 1.912237 11 O s 254 1.874583 10 N px 227 -1.808056 9 C px Vector 406 Occ=0.000000D+00 E= 7.492634D+00 MO Center= -1.6D-01, 9.2D-01, 5.5D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -2.903910 12 O s 172 2.712554 7 C s 68 2.459466 3 O s 284 2.379379 11 O s 118 2.356341 5 C s 334 -2.215777 13 C s 254 2.117544 10 N px 14 -1.999484 1 O s 227 -1.908170 9 C px 38 1.821682 2 N px Vector 407 Occ=0.000000D+00 E= 7.505949D+00 MO Center= 5.2D-02, 1.0D+00, 4.5D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 3.837405 10 N s 14 2.740117 1 O s 95 2.353470 4 C s 68 -2.328427 3 O s 149 -2.208471 6 C s 42 -1.986295 2 N px 38 -1.878973 2 N px 92 1.791553 4 C px 280 -1.672862 11 O s 172 -1.571481 7 C s Vector 408 Occ=0.000000D+00 E= 7.647154D+00 MO Center= 2.1D+00, 1.9D+00, 1.2D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.682200 4 C s 149 -2.681566 6 C s 145 2.337204 6 C s 174 2.317953 7 C py 200 2.279418 8 O px 400 -2.235304 17 H s 334 -1.889551 13 C s 203 -1.697286 8 O s 177 1.541976 7 C px 253 1.489189 10 N s Vector 409 Occ=0.000000D+00 E= 7.708512D+00 MO Center= -8.1D-01, 3.9D-01, -1.8D+00, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 2.247262 14 O s 420 2.120997 19 H s 334 -1.929068 13 C s 363 -1.556389 14 O py 149 -1.308413 6 C s 340 -1.142485 13 C py 232 1.071204 9 C py 362 1.066244 14 O px 231 1.053763 9 C px 364 1.028988 14 O pz Vector 410 Occ=0.000000D+00 E= 2.397407D+01 MO Center= 1.0D+00, -4.3D-01, 1.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.805573 4 C s 149 -1.573343 6 C s 137 1.089996 6 C s 334 -1.084153 13 C s 110 1.068679 5 C s 136 -0.999315 6 C s 109 -0.978643 5 C s 83 0.969242 4 C s 82 -0.887618 4 C s 164 0.886112 7 C s Vector 411 Occ=0.000000D+00 E= 2.421085D+01 MO Center= -1.1D-01, -1.6D-01, -1.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.909892 13 C s 326 1.648673 13 C s 325 -1.495463 13 C s 149 -1.042134 6 C s 95 0.996050 4 C s 83 -0.988780 4 C s 93 -0.917366 4 C py 82 0.897789 4 C s 218 -0.881734 9 C s 217 0.800477 9 C s Vector 412 Occ=0.000000D+00 E= 2.428958D+01 MO Center= 7.8D-01, 1.3D-01, 2.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 164 1.421302 7 C s 163 -1.281848 7 C s 218 1.155838 9 C s 83 -1.077022 4 C s 217 -1.044457 9 C s 82 0.973789 4 C s 168 -0.768596 7 C s 95 0.747212 4 C s 110 -0.713164 5 C s 257 -0.692480 10 N s Vector 413 Occ=0.000000D+00 E= 2.430597D+01 MO Center= 9.8D-01, 3.7D-01, 4.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 164 1.393342 7 C s 163 -1.257799 7 C s 218 -1.232193 9 C s 217 1.114891 9 C s 137 -0.997036 6 C s 136 0.903265 6 C s 83 0.784608 4 C s 82 -0.709426 4 C s 227 -0.690718 9 C px 172 0.658882 7 C s Vector 414 Occ=0.000000D+00 E= 2.434249D+01 MO Center= 1.3D+00, -1.1D+00, 4.5D-02, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 1.719411 5 C s 109 -1.554145 5 C s 137 -1.147688 6 C s 136 1.038274 6 C s 83 -0.800197 4 C s 114 -0.759191 5 C s 82 0.723909 4 C s 149 0.718214 6 C s 120 0.641178 5 C py 95 -0.546129 4 C s Vector 415 Occ=0.000000D+00 E= 2.453345D+01 MO Center= 3.4D-01, -2.0D-01, -4.0D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 326 1.417327 13 C s 325 -1.268201 13 C s 149 1.180888 6 C s 95 -1.055305 4 C s 137 -0.964495 6 C s 118 -0.898761 5 C s 218 0.883633 9 C s 136 0.863888 6 C s 83 0.859557 4 C s 330 -0.801213 13 C s Vector 416 Occ=0.000000D+00 E= 3.583724D+01 MO Center= -6.6D-01, 1.5D-01, 1.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 245 -1.738425 10 N s 244 1.623538 10 N s 29 -1.511293 2 N s 28 1.411543 2 N s 149 0.951347 6 C s 95 -0.802923 4 C s 257 -0.777152 10 N s 227 -0.630459 9 C px 228 0.501747 9 C py 145 -0.490293 6 C s Vector 417 Occ=0.000000D+00 E= 3.585125D+01 MO Center= -6.8D-01, -5.0D-01, -9.0D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 -1.739097 2 N s 28 1.623638 2 N s 245 1.512211 10 N s 244 -1.411687 10 N s 41 -0.846938 2 N s 257 0.728909 10 N s 93 -0.681647 4 C py 228 -0.667445 9 C py 172 -0.662619 7 C s 118 0.657318 5 C s Vector 418 Occ=0.000000D+00 E= 5.023852D+01 MO Center= -1.0D+00, 4.1D-01, 6.5D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.611638 10 N s 272 1.321923 11 O s 41 1.281734 2 N s 271 -1.266194 11 O s 299 1.163408 12 O s 298 -1.114389 12 O s 56 1.083263 3 O s 55 -1.037614 3 O s 2 0.948192 1 O s 1 -0.908313 1 O s Vector 419 Occ=0.000000D+00 E= 5.025187D+01 MO Center= -8.6D-01, -8.0D-01, -1.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.584531 2 N s 257 -1.349191 10 N s 2 1.325172 1 O s 1 -1.269027 1 O s 56 1.259795 3 O s 55 -1.206317 3 O s 299 -1.074096 12 O s 298 1.028505 12 O s 272 -0.936410 11 O s 271 0.896651 11 O s Vector 420 Occ=0.000000D+00 E= 5.026987D+01 MO Center= 1.8D+00, 1.8D+00, 1.1D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 -2.208689 8 O s 190 2.111017 8 O s 199 -1.022923 8 O s 145 0.760953 6 C s 174 0.759345 7 C py 118 -0.736238 5 C s 173 0.737731 7 C px 272 -0.666733 11 O s 271 0.638138 11 O s 334 -0.618680 13 C s Vector 421 Occ=0.000000D+00 E= 5.033113D+01 MO Center= -7.5D-01, 4.6D-01, -1.6D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 353 -2.257091 14 O s 352 2.157800 14 O s 361 -0.952228 14 O s 334 0.514247 13 C s 337 -0.429261 13 C pz 357 0.395656 14 O s 299 -0.393356 12 O s 298 0.375962 12 O s 364 -0.353220 14 O pz 191 -0.344320 8 O s Vector 422 Occ=0.000000D+00 E= 5.035900D+01 MO Center= -1.0D+00, -5.1D-01, -9.2D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.292626 3 O s 55 -1.234612 3 O s 2 -1.200541 1 O s 1 1.146752 1 O s 272 -1.089301 11 O s 299 1.078901 12 O s 271 1.040396 11 O s 298 -1.030487 12 O s 64 0.546928 3 O s 92 -0.548584 4 C px Vector 423 Occ=0.000000D+00 E= 5.036343D+01 MO Center= -7.5D-01, 1.5D-01, 1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 299 -1.296792 12 O s 298 1.238479 12 O s 2 -1.146895 1 O s 1 1.095405 1 O s 272 1.086764 11 O s 56 1.039752 3 O s 271 -1.037868 11 O s 55 -0.992985 3 O s 334 -0.758027 13 C s 307 -0.519684 12 O s center of mass -------------- x = -0.04203388 y = 0.01733592 z = 0.00344267 moments of inertia (a.u.) ------------------ 3490.950922286896 -194.862328994214 -431.043071693106 -194.862328994214 1817.271446042837 -882.175576816129 -431.043071693106 -882.175576816129 4101.264914443624 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -52.000000 -52.000000 103.000000 1 1 0 0 2.065150 0.849753 0.849753 0.365645 1 0 1 0 0.244360 -0.552759 -0.552759 1.349878 1 0 0 1 0.599295 0.036741 0.036741 0.525812 2 2 0 0 -62.792144 -358.982560 -358.982560 655.172975 2 1 1 0 -1.790314 -47.063416 -47.063416 92.336518 2 1 0 1 0.134162 -115.220104 -115.220104 230.574370 2 0 2 0 -94.600399 -777.945472 -777.945472 1461.290545 2 0 1 1 -11.523195 -226.464642 -226.464642 441.406089 2 0 0 2 -67.806885 -189.644122 -189.644122 311.481360 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 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: 428 number of shells: 184 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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: 911 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=pbe0 formula=C6H5N2O6 charge=-1 mult=1 charge = -1.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275502 -6.779475 -1.520106 -0.000668 -0.001249 -0.000841 2 N -1.366452 -4.712831 -1.329954 0.000254 0.000848 -0.000200 3 O -3.665031 -4.500566 -1.653320 -0.000356 -0.001277 0.000330 4 C 0.033492 -2.539478 -0.696605 0.001380 0.002221 0.000455 5 C 2.533125 -2.783346 -0.068261 0.000245 0.000007 0.002240 6 C 3.925206 -0.740524 0.802379 -0.001736 -0.000589 -0.000597 7 C 2.728646 1.568349 1.300359 -0.000944 -0.001051 0.000482 8 O 4.108238 3.461225 2.329567 -0.000934 0.000857 -0.001129 9 C 0.190231 1.893189 0.707636 0.001692 0.002628 -0.001266 10 N -1.173673 4.050920 1.369665 0.002764 -0.002071 0.001261 11 O -3.300458 4.349354 0.379299 -0.003504 0.003302 0.000250 12 O -0.317194 5.595605 2.883194 -0.000868 -0.001707 -0.000922 13 C -1.258686 -0.047163 -0.782885 -0.000467 -0.002567 -0.001065 14 O -1.554616 0.709471 -3.380558 0.002141 -0.003306 -0.000450 15 H 3.384256 -4.632705 -0.249487 -0.000306 0.000285 -0.000454 16 H 5.932642 -0.918596 1.180045 0.000522 0.000587 -0.000344 17 H 5.756461 2.784804 2.691594 0.002241 -0.000346 0.001588 18 H -3.147983 -0.204682 0.030223 0.000432 0.000847 0.000231 19 H -2.654438 2.163373 -3.284884 -0.001888 0.002581 0.000430 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.02 | 23.63 | ---------------------------------------- | WALL | 0.02 | 25.78 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 6 -791.76669526 -8.6D-04 0.00346 0.00085 0.04112 0.14344 1056.3 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 1.24073 0.00086 2 Stretch 2 3 1.23346 0.00019 3 Stretch 2 4 1.40849 0.00194 4 Stretch 4 5 1.36999 -0.00029 5 Stretch 4 13 1.48630 -0.00042 6 Stretch 5 6 1.38691 -0.00075 7 Stretch 5 15 1.08157 -0.00035 8 Stretch 6 7 1.40113 -0.00053 9 Stretch 6 16 1.08502 0.00040 10 Stretch 7 8 1.35386 0.00127 11 Stretch 7 9 1.39007 -0.00014 12 Stretch 8 17 0.96206 0.00248 13 Stretch 9 10 1.39550 0.00059 14 Stretch 9 13 1.50476 0.00118 15 Stretch 10 11 1.25149 0.00346 16 Stretch 10 12 1.23088 -0.00205 17 Stretch 13 14 1.44029 -0.00021 18 Stretch 13 18 1.09162 -0.00037 19 Stretch 14 19 0.96603 0.00322 20 Bend 1 2 3 121.86101 -0.00104 21 Bend 1 2 4 119.62320 0.00060 22 Bend 2 4 5 119.25291 -0.00014 23 Bend 2 4 13 118.37720 0.00001 24 Bend 3 2 4 118.51089 0.00045 25 Bend 4 5 6 121.33477 0.00020 26 Bend 4 5 15 117.76094 -0.00027 27 Bend 4 13 9 110.79189 -0.00029 28 Bend 4 13 14 109.02737 -0.00014 29 Bend 4 13 18 109.96752 0.00029 30 Bend 5 4 13 122.36016 0.00014 31 Bend 5 6 7 120.14058 0.00050 32 Bend 5 6 16 120.89823 0.00000 33 Bend 6 5 15 120.89933 0.00007 34 Bend 6 7 8 118.49859 -0.00012 35 Bend 6 7 9 120.13869 0.00011 36 Bend 7 6 16 118.91650 -0.00051 37 Bend 7 8 17 107.07972 0.00087 38 Bend 7 9 10 122.97825 -0.00092 39 Bend 7 9 13 121.75410 -0.00069 40 Bend 8 7 9 121.35631 0.00001 41 Bend 9 10 11 117.59575 0.00286 42 Bend 9 10 12 121.08321 -0.00152 43 Bend 9 13 14 111.46796 0.00034 44 Bend 9 13 18 108.18961 -0.00021 45 Bend 10 9 13 115.23793 0.00162 46 Bend 11 10 12 121.32005 -0.00134 47 Bend 13 14 19 103.70285 -0.00025 48 Bend 14 13 18 107.32809 0.00002 49 Torsion 1 2 4 5 -6.10119 -0.00025 50 Torsion 1 2 4 13 172.79068 -0.00029 51 Torsion 2 4 5 6 -173.71274 -0.00001 52 Torsion 2 4 5 15 5.48402 0.00019 53 Torsion 2 4 13 9 161.75623 0.00002 54 Torsion 2 4 13 14 -75.21600 0.00017 55 Torsion 2 4 13 18 42.20373 0.00028 56 Torsion 3 2 4 5 173.10846 -0.00030 57 Torsion 3 2 4 13 -7.99967 -0.00034 58 Torsion 4 5 6 7 6.47569 0.00022 59 Torsion 4 5 6 16 -175.98196 0.00022 60 Torsion 4 13 9 7 19.77726 -0.00010 61 Torsion 4 13 9 10 -162.14981 0.00035 62 Torsion 4 13 14 19 170.19583 0.00020 63 Torsion 5 4 13 9 -19.38834 -0.00002 64 Torsion 5 4 13 14 103.63943 0.00012 65 Torsion 5 4 13 18 -138.94084 0.00024 66 Torsion 5 6 7 8 175.02645 -0.00015 67 Torsion 5 6 7 9 -5.88181 -0.00015 68 Torsion 6 5 4 13 7.44149 0.00003 69 Torsion 6 7 8 17 -5.03394 -0.00039 70 Torsion 6 7 9 10 173.73527 -0.00040 71 Torsion 6 7 9 13 -8.34272 0.00014 72 Torsion 7 6 5 15 -172.69596 0.00002 73 Torsion 7 9 10 11 167.90990 0.00024 74 Torsion 7 9 10 12 -12.44761 -0.00005 75 Torsion 7 9 13 14 -101.82717 0.00004 76 Torsion 7 9 13 18 140.39131 -0.00006 77 Torsion 8 7 6 16 -2.56435 -0.00017 78 Torsion 8 7 9 10 -7.19946 -0.00040 79 Torsion 8 7 9 13 170.72255 0.00014 80 Torsion 9 7 6 16 176.52739 -0.00016 81 Torsion 9 7 8 17 175.88587 -0.00039 82 Torsion 9 13 14 19 -67.18144 -0.00004 83 Torsion 10 9 13 14 76.24576 0.00049 84 Torsion 10 9 13 18 -41.53576 0.00040 85 Torsion 11 10 9 13 -10.13674 -0.00022 86 Torsion 12 10 9 13 169.50575 -0.00051 87 Torsion 13 4 5 15 -173.36174 0.00024 88 Torsion 15 5 6 16 4.84639 0.00002 89 Torsion 18 13 14 19 51.11814 -0.00009 Restricting large step in mode 1 eval= 2.9D-03 step=-3.6D-01 new=-3.0D-01 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 27 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 27 5s4p2d O 6-311++G(2d,2p) 11 27 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 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: 428 number of shells: 184 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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: 911 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 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.08804E-06 Largest S eigenvalue : 8.84733E-06 !! The overlap matrix has 5 vectors deemed linearly dependent with eigenvalues: 1.09D-06 1.86D-06 2.25D-06 7.54D-06 8.85D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Time after variat. SCF: 1059.1 Time prior to 1st pass: 1059.2 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62248746 Stack Space remaining (MW): 62.26 62256420 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -791.7613892597 -1.72D+03 9.58D-04 2.89D-02 1066.7 d= 0,ls=0.0,diis 2 -791.7668606851 -5.47D-03 1.51D-04 8.44D-04 1074.1 d= 0,ls=0.0,diis 3 -791.7668076686 5.30D-05 9.29D-05 1.89D-03 1081.5 d= 0,ls=0.0,diis 4 -791.7669811211 -1.73D-04 3.04D-05 1.69D-04 1089.2 d= 0,ls=0.0,diis 5 -791.7669955547 -1.44D-05 1.06D-05 3.18D-05 1096.7 d= 0,ls=0.0,diis 6 -791.7669987021 -3.15D-06 4.37D-06 1.40D-06 1104.3 d= 0,ls=0.0,diis 7 -791.7669988540 -1.52D-07 2.02D-06 6.84D-07 1111.9 Total DFT energy = -791.766998854035 One electron energy = -2944.418574757118 Coulomb energy = 1322.912679597294 Exchange-Corr. energy = -99.192216742477 Nuclear repulsion energy = 928.931113048266 Numeric. integr. density = 103.999994161856 Total iterative time = 52.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.913778D+01 MO Center= 2.2D+00, 1.8D+00, 1.3D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.551689 8 O s 191 0.469513 8 O s Vector 2 Occ=2.000000D+00 E=-1.907754D+01 MO Center= -1.8D+00, 2.3D+00, 2.1D-01, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.551628 11 O s 272 0.469543 11 O s Vector 3 Occ=2.000000D+00 E=-1.907734D+01 MO Center= -1.9D+00, -2.4D+00, -8.9D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.551666 3 O s 56 0.469579 3 O s 41 -0.026289 2 N s Vector 4 Occ=2.000000D+00 E=-1.907659D+01 MO Center= -1.6D-01, 3.0D+00, 1.5D+00, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.551628 12 O s 299 0.469543 12 O s 257 -0.029971 10 N s Vector 5 Occ=2.000000D+00 E=-1.907352D+01 MO Center= -1.4D-01, -3.6D+00, -7.9D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.551673 1 O s 2 0.469579 1 O s 41 -0.026391 2 N s Vector 6 Occ=2.000000D+00 E=-1.906501D+01 MO Center= -8.2D-01, 3.9D-01, -1.8D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 0.551692 14 O s 353 0.469535 14 O s Vector 7 Occ=2.000000D+00 E=-1.446610D+01 MO Center= -6.2D-01, 2.1D+00, 7.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 0.557911 10 N s 245 0.465536 10 N s Vector 8 Occ=2.000000D+00 E=-1.446327D+01 MO Center= -7.2D-01, -2.5D+00, -7.0D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.557910 2 N s 29 0.465538 2 N s Vector 9 Occ=2.000000D+00 E=-1.019174D+01 MO Center= 1.4D+00, 8.2D-01, 7.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.563379 7 C s 164 0.463074 7 C s 95 -0.027746 4 C s 149 0.025748 6 C s Vector 10 Occ=2.000000D+00 E=-1.015520D+01 MO Center= -6.7D-01, -2.7D-02, -4.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 0.563477 13 C s 326 0.462995 13 C s Vector 11 Occ=2.000000D+00 E=-1.012888D+01 MO Center= 9.4D-02, 9.9D-01, 4.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 0.563284 9 C s 218 0.463047 9 C s Vector 12 Occ=2.000000D+00 E=-1.012407D+01 MO Center= 4.9D-02, -1.3D+00, -3.6D-01, r^2= 7.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 0.556029 4 C s 83 0.457144 4 C s 109 0.089909 5 C s 110 0.074051 5 C s Vector 13 Occ=2.000000D+00 E=-1.012180D+01 MO Center= 1.3D+00, -1.5D+00, -5.7D-02, r^2= 7.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 0.555950 5 C s 110 0.457109 5 C s 82 -0.090052 4 C s 83 -0.073934 4 C s Vector 14 Occ=2.000000D+00 E=-1.010268D+01 MO Center= 2.1D+00, -3.9D-01, 4.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 0.563173 6 C s 137 0.463039 6 C s 149 0.028364 6 C s 95 -0.026464 4 C s Vector 15 Occ=2.000000D+00 E=-1.105761D+00 MO Center= -7.6D-01, 2.2D+00, 7.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.395826 10 N s 303 0.260382 12 O s 276 0.248238 11 O s 257 0.212372 10 N s 307 0.199883 12 O s 280 0.186587 11 O s 253 0.160828 10 N s 245 -0.141682 10 N s 311 -0.105184 12 O s 284 -0.093394 11 O s Vector 16 Occ=2.000000D+00 E=-1.104929D+00 MO Center= -8.8D-01, -2.5D+00, -7.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.396677 2 N s 60 0.261924 3 O s 6 0.250118 1 O s 41 0.213974 2 N s 64 0.196547 3 O s 10 0.191376 1 O s 37 0.152556 2 N s 29 -0.141863 2 N s 14 -0.102345 1 O s 68 -0.096401 3 O s Vector 17 Occ=2.000000D+00 E=-1.001827D+00 MO Center= 2.1D+00, 1.6D+00, 1.2D+00, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 0.502663 8 O s 199 0.421731 8 O s 191 -0.176529 8 O s 168 0.173269 7 C s 190 -0.109698 8 O s 399 0.089151 17 H s 173 -0.086510 7 C px 226 -0.082587 9 C s 197 -0.079363 8 O py 174 -0.078347 7 C py Vector 18 Occ=2.000000D+00 E=-9.275371D-01 MO Center= -8.2D-01, 1.1D+00, -1.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 357 0.283721 14 O s 303 -0.268454 12 O s 276 0.250754 11 O s 361 0.240171 14 O s 307 -0.230362 12 O s 280 0.219761 11 O s 6 -0.131522 1 O s 330 0.116976 13 C s 60 0.111662 3 O s 10 -0.111007 1 O s Vector 19 Occ=2.000000D+00 E=-9.227682D-01 MO Center= -8.9D-01, -1.9D+00, -5.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.329734 1 O s 60 -0.324040 3 O s 10 0.288376 1 O s 64 -0.282146 3 O s 34 0.158468 2 N px 276 0.147306 11 O s 303 -0.145900 12 O s 280 0.130380 11 O s 307 -0.126697 12 O s 2 -0.115766 1 O s Vector 20 Occ=2.000000D+00 E=-9.131566D-01 MO Center= -8.8D-01, 8.6D-01, -8.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 357 0.404899 14 O s 361 0.343941 14 O s 276 -0.215269 11 O s 280 -0.188248 11 O s 303 0.182485 12 O s 307 0.161862 12 O s 353 -0.142409 14 O s 330 0.134322 13 C s 284 0.095231 11 O s 60 -0.093204 3 O s Vector 21 Occ=2.000000D+00 E=-7.693008D-01 MO Center= 5.4D-01, -3.0D-01, 3.7D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.218692 4 C s 114 0.211618 5 C s 222 0.195796 9 C s 95 0.188079 4 C s 141 0.175384 6 C s 168 0.164377 7 C s 41 -0.162028 2 N s 149 -0.162490 6 C s 91 0.152316 4 C s 226 0.145015 9 C s Vector 22 Occ=2.000000D+00 E=-7.179680D-01 MO Center= -1.9D-02, 1.6D-01, 1.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 222 0.266362 9 C s 257 -0.248633 10 N s 87 -0.215160 4 C s 41 0.175660 2 N s 114 -0.151477 5 C s 226 0.145267 9 C s 253 0.143681 10 N s 276 -0.127768 11 O s 280 -0.127749 11 O s 251 -0.123971 10 N py Vector 23 Occ=2.000000D+00 E=-6.785552D-01 MO Center= 6.9D-01, -4.8D-01, 9.4D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.280941 6 C s 145 0.158997 6 C s 87 -0.156716 4 C s 168 0.150925 7 C s 41 0.146639 2 N s 37 -0.136053 2 N s 114 0.131921 5 C s 33 -0.116112 2 N s 60 0.112749 3 O s 137 -0.111625 6 C s Vector 24 Occ=2.000000D+00 E=-5.919630D-01 MO Center= 4.4D-01, 3.9D-01, 2.6D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 0.239896 5 C s 168 -0.208382 7 C s 249 0.196579 10 N s 253 0.190170 10 N s 330 -0.179857 13 C s 118 0.153551 5 C s 280 -0.141873 11 O s 276 -0.138988 11 O s 307 -0.133635 12 O s 172 -0.127724 7 C s Vector 25 Occ=2.000000D+00 E=-5.870223D-01 MO Center= 7.5D-02, -3.9D-01, -1.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.266705 13 C s 168 -0.198696 7 C s 37 -0.195137 2 N s 33 -0.193377 2 N s 334 0.157908 13 C s 10 0.147174 1 O s 172 -0.145408 7 C s 6 0.140645 1 O s 64 0.126879 3 O s 89 0.126767 4 C py Vector 26 Occ=2.000000D+00 E=-5.297777D-01 MO Center= 1.2D+00, -6.9D-02, 3.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.227820 6 C s 149 -0.210911 6 C s 145 0.207958 6 C s 95 0.193917 4 C s 114 -0.179932 5 C s 118 -0.150240 5 C s 196 0.140989 8 O px 33 0.122538 2 N s 170 -0.121755 7 C py 64 -0.116032 3 O s Vector 27 Occ=2.000000D+00 E=-4.699944D-01 MO Center= 6.5D-01, 6.9D-01, 3.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 0.185227 8 O px 222 0.165972 9 C s 226 0.156644 9 C s 249 -0.142220 10 N s 253 -0.142171 10 N s 280 0.133191 11 O s 10 -0.131289 1 O s 307 0.130510 12 O s 169 -0.128139 7 C px 200 0.126348 8 O px Vector 28 Occ=2.000000D+00 E=-4.564798D-01 MO Center= 2.8D-01, 6.9D-01, 4.0D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.201405 12 O s 303 0.170181 12 O s 249 -0.165244 10 N s 280 0.151472 11 O s 253 -0.143456 10 N s 276 0.127968 11 O s 334 0.120688 13 C s 87 -0.119007 4 C s 91 -0.119227 4 C s 196 -0.116533 8 O px Vector 29 Occ=2.000000D+00 E=-4.352565D-01 MO Center= -6.6D-01, -1.4D+00, -4.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.394058 6 C s 95 -0.354377 4 C s 64 0.235558 3 O s 10 0.212364 1 O s 60 0.198625 3 O s 6 0.176621 1 O s 33 -0.172438 2 N s 37 -0.154451 2 N s 61 -0.144621 3 O px 35 0.130936 2 N py Vector 30 Occ=2.000000D+00 E=-4.145804D-01 MO Center= -3.3D-01, -1.4D-01, -1.9D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.138783 2 N pz 250 -0.116405 10 N px 280 -0.113430 11 O s 10 -0.106522 1 O s 35 -0.104733 2 N py 340 0.101786 13 C py 252 0.100495 10 N pz 333 0.099053 13 C pz 276 -0.097748 11 O s 359 0.097182 14 O py Vector 31 Occ=2.000000D+00 E=-4.040808D-01 MO Center= -1.5D-01, 1.1D+00, 4.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 0.234876 10 N pz 95 -0.199687 4 C s 149 0.188677 6 C s 248 0.149100 10 N pz 307 -0.139567 12 O s 256 0.136374 10 N pz 305 -0.127534 12 O py 169 -0.114585 7 C px 303 -0.113660 12 O s 10 0.103400 1 O s Vector 32 Occ=2.000000D+00 E=-4.025054D-01 MO Center= -3.8D-01, -4.9D-01, -2.2D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.216831 2 N pz 251 0.159785 10 N py 32 0.137390 2 N pz 40 0.131703 2 N pz 63 0.119580 3 O pz 306 -0.112781 12 O pz 9 0.104791 1 O pz 247 0.101478 10 N py 252 -0.099492 10 N pz 307 -0.094994 12 O s Vector 33 Occ=2.000000D+00 E=-3.938746D-01 MO Center= -3.5D-01, -1.7D-01, -8.3D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.182008 11 O s 250 0.164398 10 N px 276 0.139510 11 O s 87 0.134705 4 C s 34 -0.116830 2 N px 64 -0.113462 3 O s 380 -0.113264 15 H s 332 -0.111223 13 C py 277 -0.107180 11 O px 246 0.105560 10 N px Vector 34 Occ=2.000000D+00 E=-3.839804D-01 MO Center= -7.2D-01, -4.9D-01, -3.5D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.251099 6 C s 95 -0.221366 4 C s 10 0.185698 1 O s 280 -0.167101 11 O s 64 -0.153946 3 O s 307 0.144570 12 O s 6 0.139881 1 O s 61 0.127560 3 O px 8 -0.126757 1 O py 276 -0.124705 11 O s Vector 35 Occ=2.000000D+00 E=-3.777978D-01 MO Center= -7.5D-01, 6.1D-01, -1.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.201629 12 O s 36 0.148414 2 N pz 303 0.140032 12 O s 306 0.136013 12 O pz 251 -0.132964 10 N py 359 -0.130444 14 O py 361 0.129456 14 O s 358 0.124731 14 O px 420 -0.118050 19 H s 250 -0.115505 10 N px Vector 36 Occ=2.000000D+00 E=-3.662316D-01 MO Center= 3.5D-01, -1.1D+00, -1.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.197729 3 O s 149 0.175494 6 C s 61 -0.166884 3 O px 34 0.165411 2 N px 199 0.157717 8 O s 95 -0.156431 4 C s 116 0.148662 5 C py 197 0.143506 8 O py 60 0.135368 3 O s 380 -0.134297 15 H s Vector 37 Occ=2.000000D+00 E=-3.396185D-01 MO Center= 8.7D-01, 6.0D-02, 7.0D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 142 0.200402 6 C px 390 0.178290 16 H s 331 0.175048 13 C px 138 0.138646 6 C px 389 0.122511 16 H s 327 0.115053 13 C px 146 0.099894 6 C px 41 0.098564 2 N s 170 0.097144 7 C py 410 -0.097083 18 H s Vector 38 Occ=2.000000D+00 E=-3.259364D-01 MO Center= 1.1D+00, 6.3D-01, 4.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.185179 8 O pz 149 0.178952 6 C s 95 -0.165136 4 C s 202 0.159941 8 O pz 171 0.133438 7 C pz 197 -0.126813 8 O py 332 -0.124101 13 C py 194 0.123362 8 O pz 199 -0.107997 8 O s 201 -0.099195 8 O py Vector 39 Occ=2.000000D+00 E=-3.114500D-01 MO Center= 8.6D-01, 6.7D-01, 3.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.364009 6 C s 95 0.335034 4 C s 198 -0.202491 8 O pz 202 -0.178802 8 O pz 171 -0.142695 7 C pz 332 -0.141450 13 C py 194 -0.135100 8 O pz 196 0.131632 8 O px 233 0.118979 9 C pz 200 0.108388 8 O px Vector 40 Occ=2.000000D+00 E=-2.933956D-01 MO Center= 1.3D+00, 2.7D-01, 3.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 197 0.223531 8 O py 201 0.171985 8 O py 199 0.156135 8 O s 115 -0.152280 5 C px 193 0.151348 8 O py 149 0.126974 6 C s 88 0.116220 4 C px 95 -0.116524 4 C s 143 0.109807 6 C py 111 -0.106381 5 C px Vector 41 Occ=2.000000D+00 E=-2.687348D-01 MO Center= 8.6D-01, 2.2D-01, -8.1D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.270672 6 C s 95 0.248000 4 C s 360 0.174238 14 O pz 197 -0.157543 8 O py 364 0.146514 14 O pz 170 0.143158 7 C py 199 -0.141507 8 O s 361 -0.136168 14 O s 116 0.131876 5 C py 201 -0.126521 8 O py Vector 42 Occ=2.000000D+00 E=-2.402989D-01 MO Center= -2.0D-01, -2.4D-02, -6.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 361 0.210270 14 O s 95 -0.182633 4 C s 149 0.181821 6 C s 359 -0.167058 14 O py 360 -0.151015 14 O pz 357 0.138369 14 O s 363 -0.136915 14 O py 364 -0.129906 14 O pz 420 -0.127586 19 H s 355 -0.115027 14 O py Vector 43 Occ=2.000000D+00 E=-2.151597D-01 MO Center= 1.0D+00, -5.1D-01, 5.7D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.211308 5 C pz 144 0.174916 6 C pz 198 -0.160680 8 O pz 121 0.154435 5 C pz 202 -0.147747 8 O pz 148 0.135412 6 C pz 113 0.132242 5 C pz 149 -0.127144 6 C s 90 0.121577 4 C pz 360 0.112269 14 O pz Vector 44 Occ=2.000000D+00 E=-1.842794D-01 MO Center= -8.7D-01, 1.8D+00, 3.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 0.375532 10 N s 278 0.257564 11 O py 282 0.243438 11 O py 274 0.176901 11 O py 305 0.165413 12 O py 284 -0.161441 11 O s 304 -0.155491 12 O px 308 -0.150782 12 O px 309 0.141643 12 O py 232 -0.138256 9 C py Vector 45 Occ=2.000000D+00 E=-1.818996D-01 MO Center= -8.9D-01, -2.1D+00, -6.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.314314 2 N s 62 -0.227059 3 O py 66 -0.216179 3 O py 7 -0.171125 1 O px 11 -0.171040 1 O px 8 -0.170136 1 O py 58 -0.156022 3 O py 12 -0.142868 1 O py 9 -0.133013 1 O pz 13 -0.122504 1 O pz Vector 46 Occ=2.000000D+00 E=-1.770180D-01 MO Center= -9.7D-01, -1.9D+00, -6.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.271318 1 O pz 63 -0.271956 3 O pz 13 0.248570 1 O pz 67 -0.247432 3 O pz 149 0.238929 6 C s 95 -0.215221 4 C s 5 0.182322 1 O pz 59 -0.182759 3 O pz 41 0.130181 2 N s 278 -0.122229 11 O py Vector 47 Occ=2.000000D+00 E=-1.765314D-01 MO Center= -9.7D-01, 1.7D+00, 4.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 0.261298 11 O pz 283 0.244685 11 O pz 306 -0.197995 12 O pz 310 -0.182667 12 O pz 275 0.176543 11 O pz 257 0.143541 10 N s 305 0.144094 12 O py 95 -0.138551 4 C s 302 -0.132335 12 O pz 309 0.128954 12 O py Vector 48 Occ=2.000000D+00 E=-1.635576D-01 MO Center= -8.7D-01, -2.1D-01, -9.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 0.242059 14 O px 362 0.224363 14 O px 359 0.178746 14 O py 363 0.173039 14 O py 62 0.165951 3 O py 354 0.163626 14 O px 66 0.149476 3 O py 355 0.120613 14 O py 58 0.111921 3 O py 7 -0.108772 1 O px Vector 49 Occ=2.000000D+00 E=-1.562718D-01 MO Center= -8.6D-01, 1.0D+00, 3.9D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 0.255119 12 O px 308 0.230789 12 O px 278 0.214047 11 O py 282 0.208203 11 O py 62 -0.187321 3 O py 66 -0.177003 3 O py 300 0.174119 12 O px 149 0.144660 6 C s 274 0.144716 11 O py 95 -0.143072 4 C s Vector 50 Occ=2.000000D+00 E=-1.522454D-01 MO Center= -7.2D-01, -9.7D-01, -3.6D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.331168 6 C s 95 -0.284099 4 C s 7 0.241294 1 O px 11 0.224036 1 O px 62 -0.216557 3 O py 66 -0.206133 3 O py 304 -0.175755 12 O px 3 0.164884 1 O px 308 -0.163346 12 O px 58 -0.147060 3 O py Vector 51 Occ=2.000000D+00 E=-1.364997D-01 MO Center= 4.7D-01, 3.6D-01, 2.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 0.204386 9 C pz 198 -0.159759 8 O pz 202 -0.154345 8 O pz 171 0.152024 7 C pz 90 -0.148876 4 C pz 229 0.140669 9 C pz 175 0.134994 7 C pz 221 0.128792 9 C pz 117 -0.120508 5 C pz 94 -0.119001 4 C pz Vector 52 Occ=2.000000D+00 E=-7.871294D-02 MO Center= 3.9D-01, -3.0D-01, 5.1D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 148 -0.215610 6 C pz 94 0.204839 4 C pz 144 -0.203838 6 C pz 90 0.201195 4 C pz 95 0.196408 4 C s 149 -0.195484 6 C s 225 0.162613 9 C pz 229 0.154799 9 C pz 140 -0.130404 6 C pz 152 -0.128527 6 C pz Vector 53 Occ=0.000000D+00 E= 4.653194D-02 MO Center= 3.8D-02, -1.9D-01, 1.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.251238 5 C pz 175 -0.213781 7 C pz 40 -0.203293 2 N pz 121 0.200026 5 C pz 36 -0.181455 2 N pz 341 0.175870 13 C pz 98 -0.173949 4 C pz 117 0.170362 5 C pz 171 -0.169873 7 C pz 260 0.170177 10 N pz Vector 54 Occ=0.000000D+00 E= 8.085377D-02 MO Center= 4.3D+00, 4.3D-01, 1.4D+00, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 3.937512 16 H s 150 -3.483082 6 C px 95 -3.360081 4 C s 149 1.693358 6 C s 231 -1.641715 9 C px 402 1.324278 17 H s 96 -1.227576 4 C px 230 -1.209486 9 C s 176 -1.001407 7 C s 257 -0.889243 10 N s Vector 55 Occ=0.000000D+00 E= 9.085529D-02 MO Center= -2.3D-01, -1.4D-01, -1.4D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.242899 6 C s 95 -0.794324 4 C s 392 -0.768342 16 H s 340 -0.685610 13 C py 422 0.489181 19 H s 152 0.470510 6 C pz 177 -0.434118 7 C px 412 -0.425514 18 H s 150 0.383076 6 C px 233 -0.341947 9 C pz Vector 56 Occ=0.000000D+00 E= 1.103061D-01 MO Center= 3.5D+00, -1.3D+00, 6.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 4.070632 15 H s 392 3.458857 16 H s 124 3.243722 5 C py 149 -3.212563 6 C s 402 -2.498406 17 H s 177 2.426202 7 C px 150 -2.310085 6 C px 122 -1.608488 5 C s 340 1.559654 13 C py 95 1.341163 4 C s Vector 57 Occ=0.000000D+00 E= 1.259102D-01 MO Center= -1.6D+00, 7.5D-01, -7.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 3.861452 18 H s 392 -2.924242 16 H s 339 2.823055 13 C px 95 -2.711241 4 C s 422 2.126963 19 H s 150 2.004771 6 C px 340 -1.985674 13 C py 338 -1.957519 13 C s 149 1.946084 6 C s 382 1.372486 15 H s Vector 58 Occ=0.000000D+00 E= 1.373391D-01 MO Center= 1.5D+00, -5.4D-01, -1.7D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 6.627223 16 H s 382 -5.723927 15 H s 150 -4.257775 6 C px 124 -4.120913 5 C py 149 -2.739722 6 C s 123 2.474613 5 C px 422 2.077121 19 H s 340 -1.974106 13 C py 402 -1.955506 17 H s 412 -1.856975 18 H s Vector 59 Occ=0.000000D+00 E= 1.463922D-01 MO Center= 1.9D-01, -7.1D-01, 6.5D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 5.368674 15 H s 412 -5.282799 18 H s 392 -4.547381 16 H s 339 -4.002002 13 C px 124 3.612352 5 C py 150 2.967627 6 C px 341 2.171610 13 C pz 402 2.013667 17 H s 123 -1.997837 5 C px 177 -1.851372 7 C px Vector 60 Occ=0.000000D+00 E= 1.670997D-01 MO Center= 5.4D-01, 8.1D-01, 2.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.975500 10 N s 231 5.981736 9 C px 150 5.204290 6 C px 392 -4.116197 16 H s 149 -4.038280 6 C s 41 3.632514 2 N s 177 -3.350193 7 C px 338 -3.297168 13 C s 96 3.154811 4 C px 402 2.913765 17 H s Vector 61 Occ=0.000000D+00 E= 1.710630D-01 MO Center= 3.6D-01, -6.3D-01, 2.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.353818 6 C s 95 2.196152 4 C s 257 1.942588 10 N s 231 1.877356 9 C px 97 -1.697519 4 C py 41 -1.499851 2 N s 412 1.463628 18 H s 98 1.273007 4 C pz 125 -1.114224 5 C pz 150 0.994452 6 C px Vector 62 Occ=0.000000D+00 E= 1.752796D-01 MO Center= 9.0D-01, -2.4D-01, -5.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.526433 4 C py 41 3.246504 2 N s 232 2.687717 9 C py 340 -2.577778 13 C py 422 1.437376 19 H s 14 -1.268863 1 O s 341 1.265712 13 C pz 152 1.210120 6 C pz 42 1.168835 2 N px 98 1.109420 4 C pz Vector 63 Occ=0.000000D+00 E= 1.800671D-01 MO Center= 1.0D+00, 3.1D-01, 7.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 4.166516 2 N s 232 3.937554 9 C py 97 2.740887 4 C py 149 -2.500339 6 C s 257 -2.110633 10 N s 338 -1.940776 13 C s 177 -1.882067 7 C px 402 1.864660 17 H s 203 1.853294 8 O s 150 -1.754262 6 C px Vector 64 Occ=0.000000D+00 E= 1.844401D-01 MO Center= 2.8D+00, -3.5D-02, 6.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.840480 4 C s 149 -20.750527 6 C s 150 11.128895 6 C px 392 -8.021677 16 H s 231 7.566737 9 C px 97 7.211626 4 C py 96 6.981378 4 C px 41 5.371293 2 N s 177 4.924315 7 C px 230 4.857621 9 C s Vector 65 Occ=0.000000D+00 E= 2.003728D-01 MO Center= 1.1D+00, -9.1D-01, -7.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.681704 2 N s 125 1.538345 5 C pz 341 -1.417189 13 C pz 177 1.249734 7 C px 150 -1.137677 6 C px 98 1.126744 4 C pz 97 1.095799 4 C py 149 -1.099079 6 C s 412 1.075696 18 H s 392 1.053451 16 H s Vector 66 Occ=0.000000D+00 E= 2.061815D-01 MO Center= 7.8D-01, -2.6D-01, 1.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 5.148265 9 C py 257 -4.962919 10 N s 149 -4.839151 6 C s 95 4.758004 4 C s 178 -3.051804 7 C py 341 2.401212 13 C pz 179 -2.155915 7 C pz 412 -1.948066 18 H s 14 -1.733766 1 O s 124 1.724885 5 C py Vector 67 Occ=0.000000D+00 E= 2.104625D-01 MO Center= 1.8D+00, -6.8D-01, 2.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 9.328326 6 C s 177 -6.243428 7 C px 150 6.162303 6 C px 392 -6.035132 16 H s 382 -4.723657 15 H s 124 -4.635808 5 C py 95 -3.762666 4 C s 340 -3.424233 13 C py 338 3.225355 13 C s 122 2.661405 5 C s Vector 68 Occ=0.000000D+00 E= 2.131141D-01 MO Center= 9.6D-01, 9.3D-01, 2.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 -2.927000 13 C py 178 2.767214 7 C py 231 2.748391 9 C px 179 -2.225237 7 C pz 97 1.749407 4 C py 257 1.740696 10 N s 41 1.630691 2 N s 152 1.568026 6 C pz 151 -1.359692 6 C py 311 1.340959 12 O s Vector 69 Occ=0.000000D+00 E= 2.191223D-01 MO Center= 8.4D-01, -1.5D-01, 5.7D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 18.542968 4 C s 149 -18.012044 6 C s 178 -8.783087 7 C py 230 6.244777 9 C s 257 -6.032148 10 N s 41 -5.319509 2 N s 123 4.867254 5 C px 340 4.546426 13 C py 150 4.341371 6 C px 392 -4.253390 16 H s Vector 70 Occ=0.000000D+00 E= 2.322146D-01 MO Center= -4.1D-01, 3.8D-01, -2.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.730906 4 C s 149 -6.850944 6 C s 339 -5.946239 13 C px 340 4.538479 13 C py 412 -3.551135 18 H s 178 -3.170484 7 C py 230 3.149465 9 C s 257 -2.748893 10 N s 422 -2.621573 19 H s 365 -2.227261 14 O s Vector 71 Occ=0.000000D+00 E= 2.328635D-01 MO Center= 1.8D-01, -2.7D-01, -1.6D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 5.671651 9 C pz 179 -4.827841 7 C pz 149 -4.775964 6 C s 339 4.373574 13 C px 232 3.913279 9 C py 257 -3.868925 10 N s 178 -3.549982 7 C py 412 3.343325 18 H s 341 -3.257035 13 C pz 123 3.193191 5 C px Vector 72 Occ=0.000000D+00 E= 2.420619D-01 MO Center= -3.8D-01, 5.1D-01, -1.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.280863 10 N s 339 -6.506553 13 C px 412 -6.283607 18 H s 232 -5.882377 9 C py 149 3.356723 6 C s 233 3.215782 9 C pz 178 3.113543 7 C py 179 -2.830572 7 C pz 284 -2.819236 11 O s 311 -2.253715 12 O s Vector 73 Occ=0.000000D+00 E= 2.433674D-01 MO Center= -3.8D-01, -2.3D-01, 2.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 10.610913 10 N s 232 -8.470539 9 C py 95 -7.819136 4 C s 149 7.800654 6 C s 97 -7.372637 4 C py 123 -6.106311 5 C px 178 5.667793 7 C py 41 -5.524087 2 N s 412 5.347042 18 H s 124 4.798364 5 C py Vector 74 Occ=0.000000D+00 E= 2.495855D-01 MO Center= 1.3D+00, -7.0D-01, 1.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 42.389619 6 C s 95 -37.821333 4 C s 177 -12.454540 7 C px 123 -11.704574 5 C px 178 10.285707 7 C py 231 -8.818729 9 C px 230 -8.070093 9 C s 340 -6.869372 13 C py 41 6.145956 2 N s 257 -5.859044 10 N s Vector 75 Occ=0.000000D+00 E= 2.525178D-01 MO Center= 9.8D-01, -8.1D-01, 1.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.229804 4 C s 149 -10.254507 6 C s 124 9.697285 5 C py 41 -9.018004 2 N s 340 6.914823 13 C py 382 6.932087 15 H s 151 -5.345248 6 C py 150 5.265188 6 C px 392 -4.082488 16 H s 97 -3.935223 4 C py Vector 76 Occ=0.000000D+00 E= 2.584983D-01 MO Center= -9.1D-02, 3.2D-03, 1.7D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 20.599964 6 C s 95 -18.536390 4 C s 231 -5.863866 9 C px 340 -5.619082 13 C py 311 -4.976196 12 O s 341 -4.834592 13 C pz 123 -4.661981 5 C px 98 4.300784 4 C pz 230 -4.321109 9 C s 177 -4.116421 7 C px Vector 77 Occ=0.000000D+00 E= 2.658458D-01 MO Center= 4.8D-01, -5.9D-01, -4.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -19.725189 6 C s 95 19.375082 4 C s 232 11.699690 9 C py 231 10.685072 9 C px 150 10.603146 6 C px 178 -10.341158 7 C py 392 -8.156998 16 H s 382 7.126150 15 H s 124 6.632994 5 C py 339 -6.536425 13 C px Vector 78 Occ=0.000000D+00 E= 2.689378D-01 MO Center= -3.7D-01, -4.4D-01, -4.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 20.511151 6 C s 95 -18.463084 4 C s 340 -7.669241 13 C py 341 7.183402 13 C pz 233 -6.523484 9 C pz 98 -5.800962 4 C pz 124 -5.711054 5 C py 177 -5.645954 7 C px 41 -5.169216 2 N s 178 4.624016 7 C py Vector 79 Occ=0.000000D+00 E= 2.701378D-01 MO Center= 1.4D+00, -9.0D-01, -1.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 7.956254 4 C pz 125 -7.760329 5 C pz 95 -7.085091 4 C s 179 -6.548045 7 C pz 341 -6.270117 13 C pz 152 6.097844 6 C pz 233 6.019408 9 C pz 149 5.600840 6 C s 41 4.260614 2 N s 257 3.487323 10 N s Vector 80 Occ=0.000000D+00 E= 2.820634D-01 MO Center= 4.9D-01, -1.8D-01, 3.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -9.853044 6 C s 177 9.865696 7 C px 95 9.115774 4 C s 123 6.627573 5 C px 150 -6.240106 6 C px 96 -5.596809 4 C px 124 4.711249 5 C py 258 4.424739 10 N px 231 -4.224114 9 C px 42 3.560652 2 N px Vector 81 Occ=0.000000D+00 E= 2.889555D-01 MO Center= 1.1D+00, 4.8D-02, 4.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 7.262107 6 C px 177 -6.906074 7 C px 392 -6.724987 16 H s 149 6.538858 6 C s 41 6.275005 2 N s 95 -4.627932 4 C s 14 -3.776873 1 O s 178 -3.401840 7 C py 203 3.356780 8 O s 284 3.302285 11 O s Vector 82 Occ=0.000000D+00 E= 3.011061D-01 MO Center= -1.1D+00, -6.3D-01, -5.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 -11.018997 13 C py 42 10.833052 2 N px 68 10.073116 3 O s 257 8.073193 10 N s 284 -7.338522 11 O s 14 -7.109599 1 O s 258 -6.466170 10 N px 96 -6.115273 4 C px 43 -6.060789 2 N py 41 -5.935882 2 N s Vector 83 Occ=0.000000D+00 E= 3.067999D-01 MO Center= -4.8D-01, 2.0D-01, 3.1D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 77.708546 6 C s 95 -70.500641 4 C s 178 22.360298 7 C py 231 -18.185457 9 C px 177 -17.450210 7 C px 123 -16.341457 5 C px 230 -15.754512 9 C s 232 -13.874741 9 C py 340 -13.762468 13 C py 233 -9.622607 9 C pz Vector 84 Occ=0.000000D+00 E= 3.165340D-01 MO Center= 6.3D-01, 3.3D-01, 3.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.178468 10 N s 232 -6.537130 9 C py 311 -5.664502 12 O s 149 -4.240334 6 C s 95 3.603111 4 C s 150 3.321539 6 C px 231 3.156286 9 C px 124 -2.983600 5 C py 341 2.971170 13 C pz 177 2.953305 7 C px Vector 85 Occ=0.000000D+00 E= 3.224646D-01 MO Center= 2.4D-01, 7.6D-02, -2.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 29.810024 6 C s 95 -22.358357 4 C s 231 -14.010016 9 C px 257 -9.886695 10 N s 41 -9.053553 2 N s 96 -7.505844 4 C px 97 -7.056757 4 C py 150 -6.582203 6 C px 340 -5.631252 13 C py 338 5.083937 13 C s Vector 86 Occ=0.000000D+00 E= 3.278755D-01 MO Center= 3.2D-01, -9.9D-01, -1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 15.073209 2 N s 97 12.974694 4 C py 340 -8.163147 13 C py 14 -7.082504 1 O s 232 7.011347 9 C py 124 -5.780864 5 C py 43 -5.239519 2 N py 231 -4.814898 9 C px 257 -4.583910 10 N s 98 3.909452 4 C pz Vector 87 Occ=0.000000D+00 E= 3.301930D-01 MO Center= -9.6D-02, -4.1D-01, 5.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.563206 4 C s 149 -9.340870 6 C s 257 -7.704775 10 N s 41 -6.188154 2 N s 230 5.401396 9 C s 150 5.350320 6 C px 232 4.809132 9 C py 178 -3.891418 7 C py 392 -3.875964 16 H s 339 -3.728874 13 C px Vector 88 Occ=0.000000D+00 E= 3.409629D-01 MO Center= 1.7D-01, -2.5D-03, -2.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 18.022917 6 C s 95 -15.785451 4 C s 97 -13.776736 4 C py 41 -13.357836 2 N s 257 13.264032 10 N s 232 -12.456810 9 C py 96 -6.545431 4 C px 233 -5.723850 9 C pz 311 -5.687619 12 O s 150 -4.655385 6 C px Vector 89 Occ=0.000000D+00 E= 3.499657D-01 MO Center= -1.1D-01, -4.6D-01, -8.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.575370 6 C s 150 -6.336177 6 C px 95 -5.470222 4 C s 231 -5.445056 9 C px 124 4.181066 5 C py 257 -3.933106 10 N s 96 -3.500509 4 C px 233 -3.145870 9 C pz 392 3.139182 16 H s 97 -3.061427 4 C py Vector 90 Occ=0.000000D+00 E= 3.543807D-01 MO Center= -3.5D-01, -8.5D-02, -4.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.918930 10 N s 340 -4.583809 13 C py 95 -4.405999 4 C s 149 4.308742 6 C s 41 -3.338214 2 N s 98 -1.822554 4 C pz 232 -1.816749 9 C py 230 -1.586264 9 C s 43 -1.556334 2 N py 124 -1.415277 5 C py Vector 91 Occ=0.000000D+00 E= 3.608857D-01 MO Center= 1.8D-01, 3.1D-01, -5.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 26.245955 4 C s 149 -25.765246 6 C s 340 10.097715 13 C py 150 9.639483 6 C px 96 7.990384 4 C px 42 -6.680723 2 N px 230 6.226382 9 C s 231 6.036213 9 C px 97 5.843483 4 C py 178 -5.725338 7 C py Vector 92 Occ=0.000000D+00 E= 3.657112D-01 MO Center= -4.4D-01, 2.7D-02, -3.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 9.661203 2 N s 232 7.769495 9 C py 98 6.951541 4 C pz 97 6.598346 4 C py 149 -6.283804 6 C s 95 5.749480 4 C s 150 4.704602 6 C px 259 -4.408808 10 N py 178 -4.223881 7 C py 257 -4.022535 10 N s Vector 93 Occ=0.000000D+00 E= 3.721997D-01 MO Center= 6.4D-02, 9.7D-01, 5.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 15.046537 10 N s 232 -7.203451 9 C py 231 5.842353 9 C px 284 -5.822314 11 O s 41 4.798843 2 N s 178 4.526617 7 C py 179 4.104810 7 C pz 149 -4.031356 6 C s 258 -3.655124 10 N px 233 -3.432864 9 C pz Vector 94 Occ=0.000000D+00 E= 3.783325D-01 MO Center= 1.5D-01, 1.1D-01, 1.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 27.143414 6 C s 95 -21.379922 4 C s 177 -12.415296 7 C px 340 -8.443229 13 C py 123 -7.855289 5 C px 178 7.741975 7 C py 257 -7.198799 10 N s 258 -5.078188 10 N px 150 4.654931 6 C px 124 -4.490840 5 C py Vector 95 Occ=0.000000D+00 E= 3.853718D-01 MO Center= 2.3D-01, 6.1D-01, 1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 11.661562 4 C s 149 -11.704278 6 C s 340 4.883779 13 C py 177 4.441533 7 C px 41 -3.921107 2 N s 150 3.908166 6 C px 311 -2.436181 12 O s 98 2.399370 4 C pz 230 2.302287 9 C s 260 2.169175 10 N pz Vector 96 Occ=0.000000D+00 E= 3.885291D-01 MO Center= 1.1D-01, 7.3D-01, 4.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 6.825185 13 C py 95 5.419037 4 C s 232 -4.013174 9 C py 341 -4.013714 13 C pz 177 3.907974 7 C px 231 -3.496538 9 C px 149 -3.373656 6 C s 339 2.708641 13 C px 150 2.690476 6 C px 233 2.628656 9 C pz Vector 97 Occ=0.000000D+00 E= 3.942584D-01 MO Center= 5.6D-01, -3.1D-01, 2.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 5.102147 2 N s 340 5.120575 13 C py 124 4.840495 5 C py 382 4.127571 15 H s 95 3.647973 4 C s 150 3.556426 6 C px 149 -3.477246 6 C s 178 -2.846661 7 C py 339 -2.836481 13 C px 392 -2.790537 16 H s Vector 98 Occ=0.000000D+00 E= 3.997635D-01 MO Center= 4.0D-01, -3.4D-01, 3.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 5.370930 5 C py 149 4.998999 6 C s 150 4.821760 6 C px 382 4.596948 15 H s 123 -4.511064 5 C px 392 -3.721515 16 H s 179 3.668023 7 C pz 381 2.551667 15 H s 177 -2.330903 7 C px 391 -2.128467 16 H s Vector 99 Occ=0.000000D+00 E= 4.045364D-01 MO Center= 2.9D-01, 3.3D-01, 4.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 17.489471 6 C s 95 -14.990147 4 C s 257 -10.227518 10 N s 177 -6.445499 7 C px 97 -6.388971 4 C py 150 -5.821441 6 C px 98 -5.128458 4 C pz 231 -4.971547 9 C px 96 -4.565553 4 C px 233 -4.158930 9 C pz Vector 100 Occ=0.000000D+00 E= 4.099249D-01 MO Center= 3.1D-01, -2.7D-01, 1.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.260293 4 C s 149 -12.530788 6 C s 340 12.160029 13 C py 124 7.266576 5 C py 232 -6.706295 9 C py 177 6.670404 7 C px 150 6.614255 6 C px 151 -6.186697 6 C py 41 -5.328990 2 N s 97 -5.173643 4 C py Vector 101 Occ=0.000000D+00 E= 4.142755D-01 MO Center= -3.0D-02, 4.5D-01, 1.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -10.947402 6 C s 95 10.581980 4 C s 339 -6.173419 13 C px 124 4.249837 5 C py 412 -4.125069 18 H s 340 4.040621 13 C py 257 -3.899948 10 N s 150 -3.691556 6 C px 177 3.527702 7 C px 230 2.969867 9 C s Vector 102 Occ=0.000000D+00 E= 4.184239D-01 MO Center= 6.0D-02, -7.1D-01, -1.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 10.524750 6 C px 231 9.539026 9 C px 257 6.917748 10 N s 392 -6.310918 16 H s 338 -5.427809 13 C s 124 4.861106 5 C py 177 -4.498902 7 C px 96 4.357373 4 C px 382 4.253567 15 H s 123 -3.954121 5 C px Vector 103 Occ=0.000000D+00 E= 4.258974D-01 MO Center= 5.1D-02, 1.3D-01, -1.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -60.999935 6 C s 95 60.390203 4 C s 178 -20.255581 7 C py 41 -18.256177 2 N s 232 18.218657 9 C py 230 16.173538 9 C s 231 15.167941 9 C px 177 12.346933 7 C px 123 10.240703 5 C px 150 8.136324 6 C px Vector 104 Occ=0.000000D+00 E= 4.315554D-01 MO Center= -2.3D-02, -4.0D-01, -3.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 11.075207 2 N px 96 -8.132352 4 C px 68 7.650009 3 O s 123 7.662897 5 C px 43 -6.956585 2 N py 14 -6.880072 1 O s 340 -5.720079 13 C py 98 4.396226 4 C pz 124 -4.102544 5 C py 150 -3.973062 6 C px Vector 105 Occ=0.000000D+00 E= 4.338840D-01 MO Center= -4.7D-01, 9.1D-01, 6.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 20.331357 6 C s 95 -18.170481 4 C s 231 -10.812681 9 C px 258 10.144373 10 N px 233 -9.267232 9 C pz 260 8.219834 10 N pz 311 -7.691362 12 O s 150 -7.400127 6 C px 230 -6.668496 9 C s 178 6.309475 7 C py Vector 106 Occ=0.000000D+00 E= 4.420953D-01 MO Center= -1.1D-01, -1.0D+00, -3.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 30.035915 6 C s 95 -25.079402 4 C s 177 -10.811525 7 C px 123 -10.667836 5 C px 178 8.183223 7 C py 150 6.455052 6 C px 340 -5.596318 13 C py 392 -5.415096 16 H s 233 -4.947297 9 C pz 230 -4.734993 9 C s Vector 107 Occ=0.000000D+00 E= 4.437792D-01 MO Center= 4.7D-01, -1.3D-01, -1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.657655 6 C s 95 -8.627331 4 C s 177 -8.606006 7 C px 203 7.892181 8 O s 150 6.876150 6 C px 98 -6.149845 4 C pz 392 -4.826946 16 H s 123 -4.786511 5 C px 340 -4.730750 13 C py 44 4.543363 2 N pz Vector 108 Occ=0.000000D+00 E= 4.474170D-01 MO Center= 3.8D-03, -4.1D-01, -2.8D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 3.714744 5 C py 382 3.731959 15 H s 179 3.361346 7 C pz 232 3.240209 9 C py 177 3.207645 7 C px 98 -3.159434 4 C pz 233 -3.021299 9 C pz 381 2.736453 15 H s 259 -2.688694 10 N py 149 -2.644245 6 C s Vector 109 Occ=0.000000D+00 E= 4.549589D-01 MO Center= -3.5D-01, 2.5D-01, -2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 13.134156 6 C s 95 -9.998176 4 C s 340 7.161794 13 C py 233 -6.604248 9 C pz 232 -6.413109 9 C py 97 -5.995684 4 C py 257 -5.003882 10 N s 178 4.838174 7 C py 123 -4.310062 5 C px 177 -4.231559 7 C px Vector 110 Occ=0.000000D+00 E= 4.589001D-01 MO Center= 2.5D-01, -9.4D-02, 4.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 18.734704 6 C s 95 -13.397093 4 C s 124 -9.931941 5 C py 203 -8.482156 8 O s 340 -7.110874 13 C py 233 -6.819819 9 C pz 177 -6.607561 7 C px 382 -5.365528 15 H s 178 5.338729 7 C py 338 5.274781 13 C s Vector 111 Occ=0.000000D+00 E= 4.697936D-01 MO Center= -5.0D-01, 3.8D-01, -4.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 9.260053 13 C px 231 -6.397887 9 C px 179 5.964689 7 C pz 177 5.906799 7 C px 412 4.689066 18 H s 259 -4.334634 10 N py 43 -4.220012 2 N py 68 4.168402 3 O s 258 3.987232 10 N px 233 -3.748472 9 C pz Vector 112 Occ=0.000000D+00 E= 4.742304D-01 MO Center= -7.9D-02, 1.7D-02, 1.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.036027 4 C s 149 -9.710906 6 C s 258 -6.736118 10 N px 96 6.628039 4 C px 150 6.461278 6 C px 42 -6.303874 2 N px 98 5.447165 4 C pz 123 -5.219821 5 C px 284 -5.220455 11 O s 231 4.998332 9 C px Vector 113 Occ=0.000000D+00 E= 4.796782D-01 MO Center= -3.2D-01, 3.2D-01, 3.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 9.300901 9 C py 259 -8.093807 10 N py 95 -6.572449 4 C s 340 -5.825961 13 C py 149 5.068763 6 C s 338 -4.523074 13 C s 177 -4.462695 7 C px 311 4.033337 12 O s 43 3.811755 2 N py 42 3.372265 2 N px Vector 114 Occ=0.000000D+00 E= 4.854206D-01 MO Center= 1.6D-01, 1.1D+00, 3.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -44.995120 6 C s 95 41.149056 4 C s 178 -17.311766 7 C py 231 17.102577 9 C px 230 10.345643 9 C s 150 9.428265 6 C px 232 9.407802 9 C py 340 8.850405 13 C py 123 8.023162 5 C px 338 -6.740941 13 C s Vector 115 Occ=0.000000D+00 E= 4.864168D-01 MO Center= -2.2D-01, 2.6D-01, -9.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 40.133752 6 C s 95 -34.738154 4 C s 231 -17.041111 9 C px 340 -11.830588 13 C py 96 -9.599658 4 C px 338 8.374895 13 C s 150 -8.232100 6 C px 42 7.893767 2 N px 124 -7.708582 5 C py 177 -7.248158 7 C px Vector 116 Occ=0.000000D+00 E= 4.928537D-01 MO Center= -2.0D-01, 1.6D-01, -2.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 15.216060 6 C s 95 -11.992044 4 C s 203 5.828206 8 O s 124 -4.699900 5 C py 340 -4.592433 13 C py 401 -4.569855 17 H s 231 -4.538517 9 C px 123 -4.395158 5 C px 177 -4.383212 7 C px 341 -4.293683 13 C pz Vector 117 Occ=0.000000D+00 E= 5.040101D-01 MO Center= -2.3D-01, -2.3D-01, -6.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.090798 2 N py 421 -5.682110 19 H s 149 -4.741905 6 C s 260 4.498597 10 N pz 95 4.299504 4 C s 365 4.190412 14 O s 14 4.148188 1 O s 340 3.597369 13 C py 367 3.577450 14 O py 257 3.511705 10 N s Vector 118 Occ=0.000000D+00 E= 5.119111D-01 MO Center= -4.3D-01, -8.1D-01, -5.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 24.239466 6 C s 95 -21.533218 4 C s 97 -10.956580 4 C py 43 10.305870 2 N py 232 -10.241410 9 C py 177 -8.931181 7 C px 14 7.095773 1 O s 340 5.571182 13 C py 41 -5.502357 2 N s 178 5.526546 7 C py Vector 119 Occ=0.000000D+00 E= 5.161463D-01 MO Center= 1.4D-01, -3.7D-02, -7.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 17.443017 4 C s 149 -15.238707 6 C s 340 10.239745 13 C py 177 8.398149 7 C px 124 6.569622 5 C py 41 -5.314662 2 N s 123 5.245799 5 C px 203 -5.080633 8 O s 230 5.038065 9 C s 257 -4.562569 10 N s Vector 120 Occ=0.000000D+00 E= 5.310314D-01 MO Center= 2.9D-01, 1.0D+00, 1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 27.062226 4 C s 149 -26.003331 6 C s 232 14.868357 9 C py 257 -14.065030 10 N s 178 -10.630965 7 C py 230 8.312998 9 C s 259 -8.140295 10 N py 233 7.936944 9 C pz 150 7.030804 6 C px 311 6.893848 12 O s Vector 121 Occ=0.000000D+00 E= 5.440756D-01 MO Center= 2.5D-01, 1.4D-01, 3.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.994131 4 C s 149 -13.044783 6 C s 257 -12.057392 10 N s 41 8.851054 2 N s 340 6.578056 13 C py 284 6.409746 11 O s 68 -6.296115 3 O s 258 5.556970 10 N px 42 -4.820662 2 N px 232 4.741753 9 C py Vector 122 Occ=0.000000D+00 E= 5.460815D-01 MO Center= -3.5D-01, -8.9D-01, -9.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 43.135320 6 C s 95 -38.667914 4 C s 177 -10.977908 7 C px 231 -10.869666 9 C px 178 10.665961 7 C py 232 -8.505368 9 C py 123 -8.237215 5 C px 341 -8.005184 13 C pz 365 -7.699643 14 O s 96 -7.558513 4 C px Vector 123 Occ=0.000000D+00 E= 5.540310D-01 MO Center= -6.9D-01, -3.4D-01, -2.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 23.776662 2 N s 257 15.049821 10 N s 95 -14.005258 4 C s 149 12.043783 6 C s 68 -9.410226 3 O s 14 -9.290262 1 O s 284 -8.401594 11 O s 232 -6.503135 9 C py 311 -6.283050 12 O s 178 5.626263 7 C py Vector 124 Occ=0.000000D+00 E= 5.582077D-01 MO Center= -1.1D+00, 4.1D-02, -4.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 15.433974 10 N s 232 -9.483599 9 C py 41 8.451341 2 N s 339 6.889127 13 C px 178 6.271002 7 C py 97 5.928753 4 C py 284 -5.341845 11 O s 42 -4.928707 2 N px 95 -4.681300 4 C s 68 -4.252459 3 O s Vector 125 Occ=0.000000D+00 E= 5.728480D-01 MO Center= -4.4D-01, 1.0D+00, -7.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 -15.633963 14 O s 149 15.471457 6 C s 257 -14.051173 10 N s 95 -11.865008 4 C s 231 -9.607520 9 C px 421 8.028576 19 H s 41 7.328066 2 N s 258 6.159426 10 N px 284 6.140773 11 O s 341 -5.531367 13 C pz Vector 126 Occ=0.000000D+00 E= 5.805048D-01 MO Center= -3.4D-01, 2.8D-01, -8.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 26.840556 10 N s 41 -17.320743 2 N s 232 -13.427323 9 C py 311 -11.359907 12 O s 284 -11.055114 11 O s 14 9.853172 1 O s 97 -9.779825 4 C py 259 6.080687 10 N py 149 5.557987 6 C s 43 5.253061 2 N py Vector 127 Occ=0.000000D+00 E= 5.994418D-01 MO Center= 2.9D-01, -2.6D-01, 1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 38.543486 6 C s 95 -34.137338 4 C s 41 16.823077 2 N s 178 10.765927 7 C py 231 -9.537243 9 C px 232 -8.835141 9 C py 230 -8.648116 9 C s 68 -8.462336 3 O s 177 -7.614193 7 C px 311 -6.964119 12 O s Vector 128 Occ=0.000000D+00 E= 6.207536D-01 MO Center= 1.1D+00, -1.8D-01, 2.2D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 7.920272 11 O s 149 7.483197 6 C s 95 -5.597754 4 C s 311 -5.561247 12 O s 14 5.129940 1 O s 340 5.141413 13 C py 43 4.848700 2 N py 68 -4.859607 3 O s 257 -4.493441 10 N s 42 -4.221696 2 N px Vector 129 Occ=0.000000D+00 E= 6.383465D-01 MO Center= 5.8D-01, -3.0D-01, 3.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.604508 3 O s 311 -11.391411 12 O s 149 -11.287969 6 C s 42 9.726354 2 N px 257 8.958453 10 N s 95 7.892029 4 C s 14 -7.685913 1 O s 177 7.703808 7 C px 258 7.681394 10 N px 150 -6.648098 6 C px Vector 130 Occ=0.000000D+00 E= 6.437932D-01 MO Center= 5.1D-01, 9.3D-02, 1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 12.586083 12 O s 68 -11.218153 3 O s 284 -9.840774 11 O s 41 8.728268 2 N s 258 -6.646413 10 N px 42 -6.473524 2 N px 260 -6.256649 10 N pz 259 -5.166379 10 N py 124 -5.089041 5 C py 149 4.570429 6 C s Vector 131 Occ=0.000000D+00 E= 6.490324D-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 ----- ------------ --------------- ----- ------------ --------------- 150 9.817409 6 C px 311 9.156200 12 O s 258 -8.293865 10 N px 284 -8.296759 11 O s 68 7.938774 3 O s 340 -7.692895 13 C py 14 -7.040430 1 O s 43 -6.724580 2 N py 42 6.320959 2 N px 392 -6.274998 16 H s Vector 132 Occ=0.000000D+00 E= 6.634850D-01 MO Center= 5.0D-01, 2.0D-01, -2.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 7.338253 13 C py 257 5.722289 10 N s 149 -5.518768 6 C s 95 5.428318 4 C s 311 -5.196688 12 O s 150 5.164125 6 C px 68 -5.058757 3 O s 42 -4.954391 2 N px 41 3.791908 2 N s 124 3.632360 5 C py Vector 133 Occ=0.000000D+00 E= 6.768660D-01 MO Center= 6.6D-01, -7.6D-02, 7.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 8.620743 11 O s 340 -5.782119 13 C py 97 5.434957 4 C py 257 -5.289972 10 N s 232 4.938255 9 C py 150 4.681293 6 C px 14 -3.849402 1 O s 178 -3.731412 7 C py 43 -3.693840 2 N py 392 -3.523639 16 H s Vector 134 Occ=0.000000D+00 E= 6.833975D-01 MO Center= -1.7D-01, -5.9D-01, 1.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -22.084694 6 C s 95 20.642043 4 C s 14 16.533976 1 O s 68 -14.111432 3 O s 311 -12.954925 12 O s 42 -12.466351 2 N px 340 11.365024 13 C py 284 10.820963 11 O s 43 8.800694 2 N py 258 8.540220 10 N px Vector 135 Occ=0.000000D+00 E= 6.892712D-01 MO Center= 6.1D-01, -1.3D-01, -2.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 20.040948 6 C s 95 -17.441897 4 C s 14 10.459163 1 O s 68 -9.123317 3 O s 178 7.832520 7 C py 42 -7.322962 2 N px 284 -6.723801 11 O s 43 6.553153 2 N py 123 -6.441452 5 C px 177 -6.162238 7 C px Vector 136 Occ=0.000000D+00 E= 6.958461D-01 MO Center= 3.6D-01, -5.3D-01, -5.2D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 21.117642 6 C s 95 -18.340102 4 C s 97 -6.997492 4 C py 14 6.885274 1 O s 123 -5.914173 5 C px 177 -5.571000 7 C px 178 5.495770 7 C py 41 -5.355606 2 N s 421 4.948827 19 H s 232 -4.294429 9 C py Vector 137 Occ=0.000000D+00 E= 7.005222D-01 MO Center= 1.1D+00, -6.5D-01, 8.2D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 17.066586 6 C s 95 -14.519037 4 C s 41 -10.128686 2 N s 97 -7.808203 4 C py 232 -7.406977 9 C py 14 6.299177 1 O s 178 5.314508 7 C py 98 -4.737723 4 C pz 96 -4.489655 4 C px 43 4.195769 2 N py Vector 138 Occ=0.000000D+00 E= 7.140025D-01 MO Center= 3.9D-01, 5.7D-01, 3.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 6.448949 2 N s 149 -6.299541 6 C s 257 6.157172 10 N s 95 5.043737 4 C s 336 4.103755 13 C py 284 -3.370410 11 O s 177 3.332128 7 C px 68 -3.267930 3 O s 340 3.274191 13 C py 311 -2.828180 12 O s Vector 139 Occ=0.000000D+00 E= 7.186143D-01 MO Center= 4.3D-01, -6.5D-01, 1.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 6.905875 2 N s 95 -5.371898 4 C s 340 -5.304597 13 C py 14 -5.065513 1 O s 97 4.202199 4 C py 43 -4.137168 2 N py 311 3.786339 12 O s 258 -3.661333 10 N px 149 3.269260 6 C s 401 3.098547 17 H s Vector 140 Occ=0.000000D+00 E= 7.261165D-01 MO Center= 1.0D+00, 4.2D-01, 4.7D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 231 6.386460 9 C px 118 -5.047962 5 C s 149 -4.846394 6 C s 177 -3.915488 7 C px 178 -3.839985 7 C py 258 -3.834752 10 N px 150 3.610867 6 C px 96 3.416929 4 C px 340 -3.379924 13 C py 41 3.319448 2 N s Vector 141 Occ=0.000000D+00 E= 7.467522D-01 MO Center= 2.1D-01, -1.2D-01, 1.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 18.475343 4 C s 149 -18.097971 6 C s 257 -9.292067 10 N s 340 7.841467 13 C py 177 7.105665 7 C px 284 5.987540 11 O s 178 -4.670841 7 C py 230 4.652691 9 C s 258 4.412869 10 N px 336 3.779639 13 C py Vector 142 Occ=0.000000D+00 E= 7.509173D-01 MO Center= 1.0D+00, -3.3D-01, 1.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -8.325389 6 C s 95 8.207414 4 C s 14 4.838023 1 O s 124 4.362069 5 C py 172 -3.715535 7 C s 42 -3.514790 2 N px 91 3.436661 4 C s 232 3.157262 9 C py 147 3.064820 6 C py 43 2.951846 2 N py Vector 143 Occ=0.000000D+00 E= 7.622619D-01 MO Center= 6.9D-02, -3.3D-02, 4.9D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.719976 4 C s 149 -13.540135 6 C s 340 8.217224 13 C py 68 -6.491859 3 O s 42 -5.662791 2 N px 14 5.527593 1 O s 150 4.478964 6 C px 339 -3.712219 13 C px 231 3.688599 9 C px 43 3.531472 2 N py Vector 144 Occ=0.000000D+00 E= 7.773374D-01 MO Center= 1.2D-01, -5.7D-02, -2.6D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.484335 4 C s 149 -15.396651 6 C s 284 8.785423 11 O s 177 8.296711 7 C px 311 -6.993186 12 O s 41 -6.807286 2 N s 258 6.672271 10 N px 340 6.394390 13 C py 260 5.600263 10 N pz 150 -5.129159 6 C px Vector 145 Occ=0.000000D+00 E= 7.903190D-01 MO Center= -1.6D-01, -1.2D-01, 1.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.832576 6 C s 411 -5.487607 18 H s 95 -5.113452 4 C s 233 -4.039518 9 C pz 97 3.942956 4 C py 232 -3.853413 9 C py 177 -3.662188 7 C px 257 3.514547 10 N s 339 -3.479574 13 C px 123 -3.370305 5 C px Vector 146 Occ=0.000000D+00 E= 7.962305D-01 MO Center= -1.7D-01, 2.1D-01, -1.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.612978 10 N s 149 -5.068553 6 C s 233 4.383211 9 C pz 260 -4.137071 10 N pz 259 -3.875683 10 N py 338 -3.792643 13 C s 172 -3.531442 7 C s 341 -3.426714 13 C pz 95 3.366909 4 C s 284 -3.332329 11 O s Vector 147 Occ=0.000000D+00 E= 8.037480D-01 MO Center= 4.1D-01, -6.1D-01, 2.8D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.922281 10 N s 41 6.785491 2 N s 227 4.550071 9 C px 232 -3.788340 9 C py 411 -3.466629 18 H s 233 -3.410986 9 C pz 97 3.304273 4 C py 95 -3.056239 4 C s 173 3.026260 7 C px 124 -2.882201 5 C py Vector 148 Occ=0.000000D+00 E= 8.096931D-01 MO Center= 8.2D-01, -8.2D-01, -1.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.733270 2 N s 97 6.513722 4 C py 340 -5.834478 13 C py 124 -4.963860 5 C py 14 -4.134246 1 O s 232 3.771816 9 C py 381 -3.514643 15 H s 150 -3.458041 6 C px 119 3.363969 5 C px 95 -3.264585 4 C s Vector 149 Occ=0.000000D+00 E= 8.261946D-01 MO Center= 2.7D-01, -4.9D-01, -2.3D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 5.369402 5 C py 381 4.358807 15 H s 257 -3.811024 10 N s 334 3.808812 13 C s 120 3.660894 5 C py 41 -3.622611 2 N s 365 3.406013 14 O s 149 3.196352 6 C s 123 -3.126311 5 C px 226 -3.029567 9 C s Vector 150 Occ=0.000000D+00 E= 8.324488D-01 MO Center= 2.7D-01, -2.4D-01, -3.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.365013 10 N s 95 -4.698454 4 C s 150 -3.832188 6 C px 124 -3.603469 5 C py 381 -3.411545 15 H s 149 3.356305 6 C s 120 -3.274356 5 C py 227 3.138691 9 C px 334 2.745706 13 C s 173 2.723468 7 C px Vector 151 Occ=0.000000D+00 E= 8.456363D-01 MO Center= 7.9D-01, -3.2D-01, -5.6D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 7.356247 6 C px 95 7.099355 4 C s 145 -6.176960 6 C s 149 -6.005666 6 C s 41 -4.722494 2 N s 93 -4.724455 4 C py 146 4.381251 6 C px 42 -4.337953 2 N px 120 4.267010 5 C py 174 -4.195528 7 C py Vector 152 Occ=0.000000D+00 E= 8.539327D-01 MO Center= 1.7D+00, 3.0D-01, 4.9D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 11.649752 6 C px 95 9.342128 4 C s 231 8.361820 9 C px 149 -8.056984 6 C s 392 -5.392281 16 H s 391 -4.968576 16 H s 96 4.363956 4 C px 118 3.975685 5 C s 42 -3.821970 2 N px 258 -3.699880 10 N px Vector 153 Occ=0.000000D+00 E= 8.791646D-01 MO Center= 1.2D+00, 6.8D-01, 6.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -6.575596 10 N s 95 6.200630 4 C s 149 -5.248970 6 C s 145 4.751760 6 C s 150 4.543540 6 C px 97 3.483608 4 C py 124 -2.745632 5 C py 258 -2.699358 10 N px 259 2.667711 10 N py 231 2.613819 9 C px Vector 154 Occ=0.000000D+00 E= 8.872654D-01 MO Center= 5.4D-01, 3.0D-01, 9.3D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 173 4.537978 7 C px 227 4.364699 9 C px 365 4.128367 14 O s 41 -3.946300 2 N s 229 3.815911 9 C pz 336 3.030035 13 C py 145 -2.986885 6 C s 147 -2.329560 6 C py 335 2.323615 13 C px 68 2.307458 3 O s Vector 155 Occ=0.000000D+00 E= 8.998832D-01 MO Center= 1.4D+00, -7.8D-01, 2.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.160020 6 C s 119 -4.906265 5 C px 147 -4.322429 6 C py 124 -3.927269 5 C py 150 3.929658 6 C px 284 -3.397028 11 O s 118 -2.900251 5 C s 391 -2.902181 16 H s 258 -2.615730 10 N px 92 -2.437409 4 C px Vector 156 Occ=0.000000D+00 E= 9.076142D-01 MO Center= 9.5D-01, -3.4D-01, 1.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.651732 6 C s 95 -9.046614 4 C s 227 -8.063213 9 C px 257 -7.844126 10 N s 118 7.315705 5 C s 173 -6.058889 7 C px 177 -6.036910 7 C px 147 5.588778 6 C py 91 -5.333479 4 C s 336 -4.695401 13 C py Vector 157 Occ=0.000000D+00 E= 9.318003D-01 MO Center= 7.9D-01, 5.1D-01, 4.5D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 13.156769 10 N s 226 -8.598601 9 C s 232 -6.109862 9 C py 118 4.607365 5 C s 311 -3.978007 12 O s 172 -3.719025 7 C s 145 3.545012 6 C s 231 3.522411 9 C px 174 2.846273 7 C py 147 2.787293 6 C py Vector 158 Occ=0.000000D+00 E= 9.352495D-01 MO Center= 1.1D+00, -3.0D-01, 8.4D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -18.498020 6 C s 95 16.981444 4 C s 118 10.242615 5 C s 92 -6.871382 4 C px 150 6.632840 6 C px 231 5.674945 9 C px 172 -4.991275 7 C s 230 4.682453 9 C s 178 -4.614072 7 C py 334 -4.528989 13 C s Vector 159 Occ=0.000000D+00 E= 9.443438D-01 MO Center= -1.8D-01, -3.4D-01, -5.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 10.230820 2 N s 149 10.049422 6 C s 95 -9.657807 4 C s 91 -6.849476 4 C s 92 6.575125 4 C px 118 -6.568909 5 C s 336 -4.830888 13 C py 145 4.661632 6 C s 43 4.344102 2 N py 37 3.900633 2 N s Vector 160 Occ=0.000000D+00 E= 9.666805D-01 MO Center= 9.4D-01, 1.0D-01, 4.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.970120 4 C s 91 7.527016 4 C s 149 -7.512048 6 C s 41 -7.007028 2 N s 172 5.771444 7 C s 203 -5.533531 8 O s 177 5.413541 7 C px 119 3.521280 5 C px 228 -3.166405 9 C py 230 2.768025 9 C s Vector 161 Occ=0.000000D+00 E= 9.747810D-01 MO Center= 3.5D-01, -1.2D+00, -3.0D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.617776 2 N s 91 -8.554481 4 C s 93 6.810462 4 C py 119 -4.982213 5 C px 92 -4.457200 4 C px 118 4.389362 5 C s 97 4.243536 4 C py 334 -4.111447 13 C s 120 -3.081681 5 C py 382 3.020454 15 H s Vector 162 Occ=0.000000D+00 E= 9.831026D-01 MO Center= 3.6D-01, 1.3D-01, 1.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 12.504481 9 C s 95 8.094559 4 C s 149 -7.474726 6 C s 173 5.441866 7 C px 257 -5.211722 10 N s 172 -5.049185 7 C s 232 4.608104 9 C py 93 4.569348 4 C py 91 4.435861 4 C s 178 -3.904314 7 C py Vector 163 Occ=0.000000D+00 E= 9.942962D-01 MO Center= 1.3D+00, 1.9D-01, 2.6D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.052586 4 C s 173 -9.892308 7 C px 149 -9.582878 6 C s 147 7.301407 6 C py 203 6.583677 8 O s 91 5.901596 4 C s 172 -5.710618 7 C s 119 5.627279 5 C px 93 -5.596926 4 C py 145 5.061530 6 C s Vector 164 Occ=0.000000D+00 E= 1.004017D+00 MO Center= 3.6D-02, 7.2D-01, 2.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.086858 6 C s 228 -8.136170 9 C py 118 -7.925339 5 C s 174 6.693557 7 C py 334 -5.426500 13 C s 92 4.898382 4 C px 149 4.497542 6 C s 95 -4.185061 4 C s 229 -4.116514 9 C pz 337 -3.503897 13 C pz Vector 165 Occ=0.000000D+00 E= 1.012250D+00 MO Center= 4.4D-02, -1.1D-02, -2.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.980744 13 C s 118 -5.064640 5 C s 92 4.622231 4 C px 232 4.536185 9 C py 257 -3.991153 10 N s 93 -3.843440 4 C py 226 -3.664228 9 C s 336 -3.276581 13 C py 365 3.119637 14 O s 340 -3.012875 13 C py Vector 166 Occ=0.000000D+00 E= 1.020455D+00 MO Center= -5.0D-01, -1.7D+00, -6.9D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -12.172174 6 C s 95 11.646721 4 C s 91 5.373105 4 C s 41 -5.327700 2 N s 98 -3.920818 4 C pz 178 -3.633114 7 C py 123 3.426985 5 C px 230 3.337024 9 C s 341 3.233877 13 C pz 177 3.162651 7 C px Vector 167 Occ=0.000000D+00 E= 1.026167D+00 MO Center= -1.9D-01, 1.2D-01, 2.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 24.594306 6 C s 95 -20.931685 4 C s 177 -7.218633 7 C px 231 -6.978671 9 C px 257 -5.955486 10 N s 178 4.837595 7 C py 123 -4.147956 5 C px 203 3.754490 8 O s 338 3.722071 13 C s 174 -3.532842 7 C py Vector 168 Occ=0.000000D+00 E= 1.029861D+00 MO Center= 2.5D-02, 1.1D+00, 3.6D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.512841 6 C s 257 -6.406400 10 N s 95 -6.042968 4 C s 203 5.876427 8 O s 174 -5.260415 7 C py 177 -4.715119 7 C px 340 -4.348669 13 C py 232 4.295404 9 C py 92 -2.919743 4 C px 145 -2.818756 6 C s Vector 169 Occ=0.000000D+00 E= 1.055389D+00 MO Center= 2.5D-02, 4.8D-01, -3.3D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.361870 7 C s 203 -6.462910 8 O s 174 5.179771 7 C py 227 -4.082989 9 C px 95 4.006776 4 C s 229 -2.635182 9 C pz 118 2.477776 5 C s 149 -2.341366 6 C s 257 -2.312509 10 N s 175 2.174586 7 C pz Vector 170 Occ=0.000000D+00 E= 1.070361D+00 MO Center= -1.5D-01, -9.1D-01, -1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.567805 2 N s 149 8.174062 6 C s 95 -7.755091 4 C s 226 7.370911 9 C s 172 -6.382659 7 C s 68 -4.195956 3 O s 145 3.416659 6 C s 173 3.267347 7 C px 340 2.794769 13 C py 146 -2.759360 6 C px Vector 171 Occ=0.000000D+00 E= 1.090079D+00 MO Center= 2.3D-01, 8.2D-01, 2.9D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.688555 10 N s 226 7.133994 9 C s 365 -3.977745 14 O s 95 -3.758995 4 C s 149 3.740971 6 C s 145 3.208146 6 C s 172 -3.070461 7 C s 334 -3.042146 13 C s 311 -2.957772 12 O s 118 -2.906249 5 C s Vector 172 Occ=0.000000D+00 E= 1.097912D+00 MO Center= 5.1D-01, -4.4D-01, 1.2D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.519373 4 C s 149 -11.623276 6 C s 91 -8.755761 4 C s 334 7.966955 13 C s 41 -7.397342 2 N s 178 -4.872367 7 C py 230 4.147731 9 C s 93 -4.064255 4 C py 120 4.064316 5 C py 231 3.533321 9 C px Vector 173 Occ=0.000000D+00 E= 1.114907D+00 MO Center= 6.1D-01, 8.5D-01, 4.1D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.250501 6 C s 118 -7.879842 5 C s 257 6.949791 10 N s 174 6.693144 7 C py 173 -6.395225 7 C px 91 5.465852 4 C s 227 -5.217860 9 C px 340 -4.969598 13 C py 284 -4.599647 11 O s 334 -4.349324 13 C s Vector 174 Occ=0.000000D+00 E= 1.126184D+00 MO Center= 4.9D-01, -1.3D-01, 2.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.871594 5 C s 91 -7.855658 4 C s 145 -6.077462 6 C s 149 -4.601966 6 C s 119 -4.534144 5 C px 146 4.336630 6 C px 172 4.084034 7 C s 95 4.057042 4 C s 92 -3.633212 4 C px 340 2.551657 13 C py Vector 175 Occ=0.000000D+00 E= 1.141305D+00 MO Center= 6.2D-01, -3.2D-01, 2.2D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 12.174632 6 C s 172 -10.566245 7 C s 226 9.037921 9 C s 334 -7.353622 13 C s 91 7.195950 4 C s 146 -6.813708 6 C px 174 6.746610 7 C py 95 6.685260 4 C s 118 -6.701370 5 C s 149 -6.658066 6 C s Vector 176 Occ=0.000000D+00 E= 1.154372D+00 MO Center= 2.9D-01, 5.7D-01, 7.7D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -16.762694 6 C s 95 15.373100 4 C s 172 -13.368553 7 C s 226 10.700773 9 C s 91 6.489896 4 C s 173 6.426653 7 C px 227 6.447658 9 C px 118 -5.936812 5 C s 178 -5.774234 7 C py 231 4.612229 9 C px Vector 177 Occ=0.000000D+00 E= 1.162036D+00 MO Center= -4.7D-03, -1.1D-01, -1.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.791512 13 C s 227 6.246166 9 C px 172 -4.787610 7 C s 118 4.315185 5 C s 229 3.720196 9 C pz 174 -3.613067 7 C py 91 -3.335832 4 C s 336 3.345790 13 C py 173 3.256700 7 C px 145 -2.946791 6 C s Vector 178 Occ=0.000000D+00 E= 1.190583D+00 MO Center= -3.1D-01, 4.7D-01, -5.4D-03, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 12.129063 9 C s 172 -9.365796 7 C s 334 -5.849738 13 C s 95 -5.579897 4 C s 149 4.575991 6 C s 91 4.404874 4 C s 335 -4.296563 13 C px 173 4.244755 7 C px 227 4.008763 9 C px 177 -3.060923 7 C px Vector 179 Occ=0.000000D+00 E= 1.206234D+00 MO Center= 3.3D-02, -2.8D-01, -1.2D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 6.313380 6 C s 311 -3.761988 12 O s 149 -3.499883 6 C s 95 3.424529 4 C s 336 2.821822 13 C py 91 2.797788 4 C s 172 -2.789079 7 C s 118 -2.749391 5 C s 257 2.637474 10 N s 146 -2.510838 6 C px Vector 180 Occ=0.000000D+00 E= 1.212553D+00 MO Center= 1.8D-01, 1.5D-01, 5.5D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 13.308174 5 C s 145 -13.095911 6 C s 120 5.552852 5 C py 146 5.240612 6 C px 91 -4.478473 4 C s 172 4.341824 7 C s 92 -4.282320 4 C px 41 -3.972189 2 N s 174 -3.732398 7 C py 253 3.299976 10 N s Vector 181 Occ=0.000000D+00 E= 1.224866D+00 MO Center= -6.8D-01, -3.7D-01, -8.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 4.340492 2 N s 118 4.136066 5 C s 91 -3.282048 4 C s 311 2.595881 12 O s 253 -2.516726 10 N s 340 -2.398117 13 C py 177 -2.324203 7 C px 124 -2.170221 5 C py 14 -1.974060 1 O s 39 -1.958063 2 N py Vector 182 Occ=0.000000D+00 E= 1.228314D+00 MO Center= -1.6D-01, -1.1D+00, -2.0D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -19.048158 6 C s 95 17.443768 4 C s 91 -7.493501 4 C s 118 7.284467 5 C s 41 -6.763453 2 N s 226 5.291930 9 C s 178 -5.018122 7 C py 231 4.714685 9 C px 145 -4.670330 6 C s 177 4.685688 7 C px Vector 183 Occ=0.000000D+00 E= 1.236384D+00 MO Center= -1.9D-01, 4.5D-01, 2.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.855874 7 C s 149 5.634431 6 C s 95 -5.277995 4 C s 118 4.094615 5 C s 145 -3.955870 6 C s 226 -3.945217 9 C s 340 -2.839082 13 C py 334 -2.698997 13 C s 146 2.309260 6 C px 178 2.222886 7 C py Vector 184 Occ=0.000000D+00 E= 1.242963D+00 MO Center= 3.2D-01, 4.4D-01, 4.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 3.937959 12 O s 334 -3.439247 13 C s 172 3.352690 7 C s 91 3.209049 4 C s 203 -2.932848 8 O s 93 2.903379 4 C py 145 -2.672585 6 C s 179 2.619941 7 C pz 14 2.492851 1 O s 227 2.471683 9 C px Vector 185 Occ=0.000000D+00 E= 1.253853D+00 MO Center= -2.5D-01, -8.7D-01, -1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.857268 6 C s 118 -10.058709 5 C s 91 9.315759 4 C s 149 -7.327895 6 C s 334 -5.886171 13 C s 95 5.795478 4 C s 172 -4.537094 7 C s 37 -4.162988 2 N s 146 -4.140208 6 C px 174 3.726187 7 C py Vector 186 Occ=0.000000D+00 E= 1.254433D+00 MO Center= 3.4D-01, 5.1D-02, 3.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.690100 6 C s 95 -9.640179 4 C s 172 7.604858 7 C s 145 -6.647758 6 C s 178 6.137794 7 C py 232 -5.055661 9 C py 91 -4.459221 4 C s 257 3.995840 10 N s 203 -3.766201 8 O s 334 3.626068 13 C s Vector 187 Occ=0.000000D+00 E= 1.257118D+00 MO Center= -9.5D-02, -3.1D-01, -2.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 10.006506 5 C s 149 -9.367014 6 C s 95 8.175191 4 C s 91 -6.999211 4 C s 145 -5.288045 6 C s 232 5.281701 9 C py 365 4.503721 14 O s 178 -4.409441 7 C py 231 3.826396 9 C px 92 -3.657542 4 C px Vector 188 Occ=0.000000D+00 E= 1.263879D+00 MO Center= -3.9D-01, -5.9D-01, -4.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -5.919860 9 C s 149 5.873939 6 C s 173 -4.958403 7 C px 95 -4.869769 4 C s 227 -4.066696 9 C px 177 -3.843827 7 C px 92 3.648843 4 C px 257 -3.080712 10 N s 203 3.043807 8 O s 119 2.704837 5 C px Vector 189 Occ=0.000000D+00 E= 1.274630D+00 MO Center= 5.7D-01, 3.6D-01, 1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.332806 6 C s 145 -10.113344 6 C s 95 -9.927985 4 C s 118 4.825119 5 C s 119 4.627441 5 C px 174 -4.214621 7 C py 203 4.068227 8 O s 120 3.976413 5 C py 177 -3.897999 7 C px 146 3.778153 6 C px Vector 190 Occ=0.000000D+00 E= 1.277645D+00 MO Center= 8.8D-01, 6.7D-01, 5.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 12.404492 6 C s 95 -10.248149 4 C s 145 6.316643 6 C s 91 -5.847258 4 C s 14 -5.382752 1 O s 231 -4.832494 9 C px 179 4.282727 7 C pz 233 -4.149487 9 C pz 119 -3.899400 5 C px 178 3.820352 7 C py Vector 191 Occ=0.000000D+00 E= 1.287649D+00 MO Center= -1.9D-01, -8.6D-02, -1.8D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -20.892286 6 C s 95 19.877730 4 C s 145 7.322744 6 C s 178 -6.277043 7 C py 340 6.112812 13 C py 257 -4.965841 10 N s 284 4.927770 11 O s 226 -4.628913 9 C s 230 4.643709 9 C s 231 4.621434 9 C px Vector 192 Occ=0.000000D+00 E= 1.307773D+00 MO Center= -4.9D-01, 5.2D-01, -5.7D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.137825 6 C s 95 -9.740101 4 C s 226 6.745355 9 C s 284 6.182856 11 O s 172 -5.384513 7 C s 173 5.074289 7 C px 93 -4.062528 4 C py 227 3.714117 9 C px 231 -3.729285 9 C px 257 -3.639226 10 N s Vector 193 Occ=0.000000D+00 E= 1.310334D+00 MO Center= -5.3D-01, -5.6D-01, -9.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.171478 6 C s 257 6.605677 10 N s 172 -6.471232 7 C s 118 -5.841935 5 C s 120 -3.890083 5 C py 146 -3.438565 6 C px 14 3.211649 1 O s 91 3.134754 4 C s 232 -2.882942 9 C py 93 2.803092 4 C py Vector 194 Occ=0.000000D+00 E= 1.312116D+00 MO Center= -4.2D-01, -1.5D-01, -3.2D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.543464 4 C s 118 9.966848 5 C s 149 -9.915248 6 C s 172 8.971055 7 C s 226 -7.857276 9 C s 91 -6.468651 4 C s 227 -5.914104 9 C px 68 -5.688585 3 O s 173 -5.602947 7 C px 145 -5.038446 6 C s Vector 195 Occ=0.000000D+00 E= 1.326811D+00 MO Center= -1.1D-02, 9.3D-01, 1.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 10.097923 12 O s 284 -8.505047 11 O s 334 6.926843 13 C s 172 -6.131959 7 C s 365 -5.948601 14 O s 258 -5.809989 10 N px 254 -4.878576 10 N px 260 -4.591233 10 N pz 256 -4.506623 10 N pz 227 4.169312 9 C px Vector 196 Occ=0.000000D+00 E= 1.330677D+00 MO Center= -1.6D-01, -1.4D-01, -1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -18.997863 6 C s 95 17.303734 4 C s 257 -5.862346 10 N s 178 -5.299751 7 C py 177 4.583355 7 C px 311 4.574546 12 O s 232 4.535614 9 C py 230 4.148851 9 C s 147 -3.902834 6 C py 233 3.440956 9 C pz Vector 197 Occ=0.000000D+00 E= 1.338725D+00 MO Center= -3.0D-01, -6.2D-01, -3.1D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -9.116839 5 C s 14 8.668814 1 O s 68 -7.741567 3 O s 92 6.844170 4 C px 42 -6.632418 2 N px 226 -6.328460 9 C s 334 6.158820 13 C s 38 -5.699690 2 N px 311 -5.230404 12 O s 43 4.869738 2 N py Vector 198 Occ=0.000000D+00 E= 1.347851D+00 MO Center= 2.2D-01, 6.4D-02, 1.2D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.412644 13 C s 228 5.011676 9 C py 172 4.865318 7 C s 41 4.663873 2 N s 174 -4.641141 7 C py 118 -4.517211 5 C s 253 -4.073881 10 N s 97 3.901259 4 C py 145 -3.748083 6 C s 258 -3.753706 10 N px Vector 199 Occ=0.000000D+00 E= 1.361903D+00 MO Center= -7.4D-01, -1.0D-01, -2.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -13.656778 6 C s 95 12.745488 4 C s 232 5.932028 9 C py 257 -5.573977 10 N s 118 -5.412435 5 C s 178 -5.385085 7 C py 14 5.233695 1 O s 41 -4.191967 2 N s 91 4.120742 4 C s 339 -3.799917 13 C px Vector 200 Occ=0.000000D+00 E= 1.365436D+00 MO Center= 3.9D-01, -4.8D-01, 1.1D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 14.492908 7 C s 227 -8.318654 9 C px 226 -7.018549 9 C s 145 -5.391453 6 C s 334 -5.141452 13 C s 173 -4.890854 7 C px 95 -4.354112 4 C s 149 4.316424 6 C s 254 3.694110 10 N px 174 -3.051357 7 C py Vector 201 Occ=0.000000D+00 E= 1.383301D+00 MO Center= 4.2D-01, 1.8D-02, 4.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 11.945591 5 C s 145 -10.044022 6 C s 172 9.058267 7 C s 226 -5.907524 9 C s 92 -5.677836 4 C px 14 -4.792135 1 O s 120 4.451156 5 C py 146 4.469691 6 C px 227 -3.902870 9 C px 311 -3.879683 12 O s Vector 202 Occ=0.000000D+00 E= 1.394933D+00 MO Center= -5.7D-01, 4.3D-01, -2.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 8.428813 9 C px 149 -6.534548 6 C s 172 -5.512137 7 C s 95 5.368489 4 C s 334 5.360453 13 C s 173 5.204038 7 C px 253 5.032468 10 N s 42 -4.421734 2 N px 340 4.212722 13 C py 284 -4.168066 11 O s Vector 203 Occ=0.000000D+00 E= 1.399611D+00 MO Center= -8.9D-02, -7.9D-01, -2.5D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 13.991480 6 C s 172 -9.406114 7 C s 118 -9.169007 5 C s 37 7.993477 2 N s 41 7.185529 2 N s 120 -6.282603 5 C py 93 5.983285 4 C py 146 -5.397570 6 C px 68 -5.029734 3 O s 149 -4.728992 6 C s Vector 204 Occ=0.000000D+00 E= 1.411193D+00 MO Center= 5.4D-01, -1.2D-01, -1.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.969607 4 C s 145 -4.973967 6 C s 334 -4.940583 13 C s 118 4.879056 5 C s 147 4.680269 6 C py 93 4.030317 4 C py 119 3.658311 5 C px 284 3.215534 11 O s 365 -3.059107 14 O s 172 -3.038161 7 C s Vector 205 Occ=0.000000D+00 E= 1.419060D+00 MO Center= 7.2D-02, 1.5D-01, 5.0D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 4.498289 13 C py 257 -4.229579 10 N s 334 4.087560 13 C s 41 3.997150 2 N s 365 -3.842127 14 O s 145 3.712674 6 C s 68 -3.386291 3 O s 172 -3.264843 7 C s 254 -3.250893 10 N px 311 2.971847 12 O s Vector 206 Occ=0.000000D+00 E= 1.436013D+00 MO Center= 2.2D-01, -1.5D-01, 3.4D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 11.898333 13 C s 226 -6.668289 9 C s 14 6.381742 1 O s 93 -5.686309 4 C py 68 -5.105742 3 O s 42 -4.908731 2 N px 91 -4.187230 4 C s 43 3.977385 2 N py 335 3.186924 13 C px 340 3.125656 13 C py Vector 207 Occ=0.000000D+00 E= 1.445477D+00 MO Center= 1.2D-01, 1.1D+00, 4.0D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -7.110852 13 C s 91 6.967094 4 C s 228 -6.877109 9 C py 172 -5.201306 7 C s 311 -5.215124 12 O s 253 5.173183 10 N s 119 5.058113 5 C px 340 4.839298 13 C py 147 4.702067 6 C py 174 4.591937 7 C py Vector 208 Occ=0.000000D+00 E= 1.463289D+00 MO Center= 6.6D-02, -7.2D-01, -2.7D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.735941 5 C s 226 -5.596030 9 C s 147 4.333406 6 C py 92 -4.078487 4 C px 173 -3.855497 7 C px 41 -3.807472 2 N s 120 3.549877 5 C py 42 3.508201 2 N px 257 3.386419 10 N s 68 3.024847 3 O s Vector 209 Occ=0.000000D+00 E= 1.477508D+00 MO Center= 3.0D-01, -3.8D-01, 7.2D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.567756 3 O s 42 6.621170 2 N px 14 -6.480042 1 O s 92 -6.313197 4 C px 336 6.075884 13 C py 95 -5.999574 4 C s 149 5.647448 6 C s 227 5.185711 9 C px 38 4.429599 2 N px 118 4.364116 5 C s Vector 210 Occ=0.000000D+00 E= 1.487281D+00 MO Center= 8.9D-01, -2.7D-01, 1.9D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 16.103675 4 C s 119 13.371502 5 C px 147 12.452306 6 C py 172 -11.144217 7 C s 92 10.006999 4 C px 145 8.788839 6 C s 174 8.569991 7 C py 173 -8.115352 7 C px 118 -8.061794 5 C s 95 6.355141 4 C s Vector 211 Occ=0.000000D+00 E= 1.502018D+00 MO Center= 3.0D-01, -4.9D-01, -5.8D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 9.085752 13 C s 145 -6.960962 6 C s 92 4.739419 4 C px 149 4.500567 6 C s 337 4.442821 13 C pz 93 -3.785511 4 C py 95 -3.766378 4 C s 119 3.653440 5 C px 226 -3.481760 9 C s 120 2.982038 5 C py Vector 212 Occ=0.000000D+00 E= 1.502974D+00 MO Center= 2.0D-01, -8.5D-01, -4.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 18.564834 13 C s 149 -11.789702 6 C s 95 11.508344 4 C s 93 -10.863364 4 C py 92 8.523202 4 C px 172 -7.343401 7 C s 91 -7.176843 4 C s 336 -5.693703 13 C py 119 4.866011 5 C px 120 4.490096 5 C py Vector 213 Occ=0.000000D+00 E= 1.521652D+00 MO Center= 2.8D-01, -1.3D-01, 1.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 15.694313 9 C s 173 10.204927 7 C px 118 -8.362751 5 C s 172 -7.510833 7 C s 147 -6.566942 6 C py 227 6.261047 9 C px 95 4.425861 4 C s 120 -4.159314 5 C py 257 -3.984289 10 N s 284 3.867575 11 O s Vector 214 Occ=0.000000D+00 E= 1.528215D+00 MO Center= 2.6D-01, -1.4D-01, 7.3D-03, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.550014 9 C s 41 7.198607 2 N s 284 6.355882 11 O s 68 -6.115177 3 O s 336 -5.616687 13 C py 91 -4.738383 4 C s 334 -4.352474 13 C s 337 -4.263776 13 C pz 258 3.852709 10 N px 257 -3.693680 10 N s Vector 215 Occ=0.000000D+00 E= 1.545209D+00 MO Center= 6.9D-01, -5.9D-01, 4.7D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 11.206938 4 C s 172 -10.274080 7 C s 118 -8.719711 5 C s 145 7.188469 6 C s 119 6.412631 5 C px 146 -4.727113 6 C px 227 4.314766 9 C px 381 -4.022808 15 H s 124 -3.818732 5 C py 120 -3.782710 5 C py Vector 216 Occ=0.000000D+00 E= 1.547488D+00 MO Center= -3.2D-01, 6.0D-01, -1.8D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.063354 6 C s 334 9.448353 13 C s 95 -8.580327 4 C s 145 -5.844665 6 C s 227 5.686329 9 C px 231 -3.824709 9 C px 421 3.694984 19 H s 173 3.518114 7 C px 254 -3.520547 10 N px 365 -3.402713 14 O s Vector 217 Occ=0.000000D+00 E= 1.553024D+00 MO Center= 3.4D-01, -1.4D-01, 6.8D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 12.524276 13 C s 226 -9.529034 9 C s 93 -6.959690 4 C py 149 -6.774930 6 C s 95 6.372128 4 C s 337 5.339074 13 C pz 147 5.169070 6 C py 335 4.800131 13 C px 173 -4.520110 7 C px 91 -4.369918 4 C s Vector 218 Occ=0.000000D+00 E= 1.572859D+00 MO Center= -1.2D-01, -3.0D-01, -1.4D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.435794 9 C s 172 -9.707053 7 C s 118 -8.971658 5 C s 173 7.376603 7 C px 227 6.869786 9 C px 257 3.811686 10 N s 145 3.604625 6 C s 92 3.506113 4 C px 149 3.358943 6 C s 95 -3.077147 4 C s Vector 219 Occ=0.000000D+00 E= 1.594239D+00 MO Center= 1.0D+00, 1.1D-01, 3.5D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.573599 4 C s 118 -6.175024 5 C s 334 5.343034 13 C s 150 -5.282532 6 C px 227 4.910161 9 C px 95 -4.377642 4 C s 173 3.757652 7 C px 257 3.525217 10 N s 336 3.415532 13 C py 68 3.366885 3 O s Vector 220 Occ=0.000000D+00 E= 1.611727D+00 MO Center= -5.4D-01, 7.7D-01, -2.5D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.836159 4 C s 334 -8.211438 13 C s 145 7.596086 6 C s 118 -6.521607 5 C s 284 5.104316 11 O s 172 -3.705565 7 C s 119 3.675128 5 C px 174 3.431031 7 C py 92 2.929301 4 C px 173 -2.932171 7 C px Vector 221 Occ=0.000000D+00 E= 1.613757D+00 MO Center= 8.4D-01, 5.8D-01, 5.0D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 8.893652 4 C s 227 8.675536 9 C px 336 7.165003 13 C py 172 -5.703120 7 C s 41 -4.554491 2 N s 95 4.459636 4 C s 173 4.434468 7 C px 334 4.322241 13 C s 149 -4.256568 6 C s 401 -3.503022 17 H s Vector 222 Occ=0.000000D+00 E= 1.636210D+00 MO Center= 1.5D-01, -1.3D-01, 7.6D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 9.171351 7 C s 226 -8.077571 9 C s 334 6.654711 13 C s 149 5.654998 6 C s 118 4.390950 5 C s 411 -3.690918 18 H s 95 -3.654157 4 C s 146 3.620166 6 C px 145 -3.589175 6 C s 173 -3.246161 7 C px Vector 223 Occ=0.000000D+00 E= 1.649203D+00 MO Center= 3.0D-01, -1.7D-01, -1.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 4.541426 11 O s 145 4.344512 6 C s 334 -4.127499 13 C s 150 -3.865233 6 C px 258 3.839540 10 N px 68 3.795830 3 O s 257 -3.344005 10 N s 42 3.310428 2 N px 231 -3.050527 9 C px 365 -3.004010 14 O s Vector 224 Occ=0.000000D+00 E= 1.679981D+00 MO Center= 2.6D-01, -5.2D-01, -2.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.615065 6 C s 95 -4.628218 4 C s 365 -3.600171 14 O s 177 -3.099176 7 C px 226 3.016241 9 C s 91 -2.730000 4 C s 150 2.660006 6 C px 391 -2.513679 16 H s 336 -2.418707 13 C py 199 -2.106806 8 O s Vector 225 Occ=0.000000D+00 E= 1.700283D+00 MO Center= -8.4D-02, 2.2D-01, -1.1D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.694800 4 C s 361 -3.212274 14 O s 334 -2.924746 13 C s 226 2.589209 9 C s 172 -1.956516 7 C s 336 1.655168 13 C py 340 -1.623825 13 C py 118 -1.537654 5 C s 124 -1.491893 5 C py 37 -1.471286 2 N s Vector 226 Occ=0.000000D+00 E= 1.714641D+00 MO Center= -2.3D-01, -1.1D+00, -2.9D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.449643 7 C s 226 -4.983724 9 C s 68 -3.396762 3 O s 123 -2.783346 5 C px 381 2.777514 15 H s 149 2.649934 6 C s 124 2.602450 5 C py 118 -2.554208 5 C s 340 2.537410 13 C py 42 -2.265305 2 N px Vector 227 Occ=0.000000D+00 E= 1.729149D+00 MO Center= 5.1D-01, 1.4D+00, 5.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 10.909132 10 N s 91 8.149082 4 C s 172 -6.789032 7 C s 336 5.522727 13 C py 253 5.396212 10 N s 232 -4.889840 9 C py 311 -3.901733 12 O s 334 -3.832627 13 C s 227 3.735349 9 C px 145 3.699426 6 C s Vector 228 Occ=0.000000D+00 E= 1.740384D+00 MO Center= -5.3D-01, 6.7D-02, -7.6D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.014701 6 C s 95 -5.502186 4 C s 411 -4.190801 18 H s 91 4.043739 4 C s 145 3.724885 6 C s 335 -3.491235 13 C px 410 -3.434003 18 H s 150 -2.959818 6 C px 338 2.618122 13 C s 233 -2.603665 9 C pz Vector 229 Occ=0.000000D+00 E= 1.753829D+00 MO Center= 6.6D-02, -3.5D-01, -3.8D-03, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.479619 6 C s 95 -5.224025 4 C s 68 -3.910819 3 O s 124 -3.310703 5 C py 257 -3.197894 10 N s 120 -3.161924 5 C py 411 -3.099566 18 H s 381 -2.827671 15 H s 380 -2.748952 15 H s 335 -2.694368 13 C px Vector 230 Occ=0.000000D+00 E= 1.784694D+00 MO Center= -2.4D-01, 2.5D-01, 1.7D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.640879 5 C s 257 -4.498401 10 N s 149 -3.663533 6 C s 95 3.475400 4 C s 37 -2.888157 2 N s 311 2.582163 12 O s 232 2.063269 9 C py 92 -1.946595 4 C px 421 -1.885400 19 H s 380 -1.722989 15 H s Vector 231 Occ=0.000000D+00 E= 1.794932D+00 MO Center= -1.9D-01, -1.2D+00, -3.7D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.719875 2 N s 284 4.604825 11 O s 93 4.520855 4 C py 172 3.560049 7 C s 334 -3.501214 13 C s 41 3.332486 2 N s 92 3.343933 4 C px 91 -3.177754 4 C s 257 -3.060889 10 N s 97 2.728847 4 C py Vector 232 Occ=0.000000D+00 E= 1.809093D+00 MO Center= -4.3D-02, 7.0D-01, 3.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 10.165025 4 C s 334 -10.002638 13 C s 257 9.029048 10 N s 311 -6.925099 12 O s 95 -6.145790 4 C s 149 5.525249 6 C s 118 -5.489710 5 C s 41 5.092441 2 N s 228 -4.867793 9 C py 150 -4.825294 6 C px Vector 233 Occ=0.000000D+00 E= 1.815370D+00 MO Center= -1.6D-01, -4.2D-01, -6.6D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 12.651553 9 C s 41 9.810495 2 N s 172 -8.059436 7 C s 95 -7.105440 4 C s 149 6.757145 6 C s 253 -3.939836 10 N s 173 3.911710 7 C px 14 -3.573935 1 O s 68 -3.554838 3 O s 93 3.483572 4 C py Vector 234 Occ=0.000000D+00 E= 1.829520D+00 MO Center= -6.7D-01, -1.6D+00, -4.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 15.275787 2 N s 226 -9.962827 9 C s 14 -7.309032 1 O s 95 -5.803766 4 C s 68 -5.706527 3 O s 97 5.586861 4 C py 149 5.457856 6 C s 334 5.413018 13 C s 172 4.285380 7 C s 10 4.040908 1 O s Vector 235 Occ=0.000000D+00 E= 1.841366D+00 MO Center= -2.5D-01, 1.3D+00, 4.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 13.022509 10 N s 91 -11.703022 4 C s 284 -8.423120 11 O s 118 8.241256 5 C s 334 7.742615 13 C s 253 -5.986333 10 N s 232 -5.932137 9 C py 145 -5.697908 6 C s 174 -4.883692 7 C py 146 4.484156 6 C px Vector 236 Occ=0.000000D+00 E= 1.854033D+00 MO Center= 7.9D-01, -3.1D-03, 2.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 17.158492 5 C s 145 -15.181948 6 C s 91 -12.275105 4 C s 172 10.552147 7 C s 95 -4.222850 4 C s 37 3.969460 2 N s 149 3.929594 6 C s 257 -3.408981 10 N s 340 -3.203855 13 C py 150 -2.940593 6 C px Vector 237 Occ=0.000000D+00 E= 1.862401D+00 MO Center= -4.6D-01, 1.6D-02, 2.0D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.512119 4 C s 118 -8.630772 5 C s 257 -7.601004 10 N s 226 7.124804 9 C s 145 5.634675 6 C s 253 -5.022730 10 N s 227 -4.875947 9 C px 14 -4.603374 1 O s 255 3.547737 10 N py 284 3.303970 11 O s Vector 238 Occ=0.000000D+00 E= 1.879016D+00 MO Center= -6.6D-02, 3.0D-01, 2.4D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 7.563861 12 O s 227 -5.858845 9 C px 173 -5.256455 7 C px 284 -4.957574 11 O s 336 -4.630022 13 C py 93 -4.598661 4 C py 41 4.340879 2 N s 257 -4.165975 10 N s 95 -4.004369 4 C s 258 -3.969820 10 N px Vector 239 Occ=0.000000D+00 E= 1.885749D+00 MO Center= 8.7D-02, 5.4D-01, -1.4D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.684269 6 C s 95 5.514418 4 C s 91 -3.901282 4 C s 145 3.360641 6 C s 390 -3.321896 16 H s 92 -2.550352 4 C px 172 -2.563035 7 C s 93 2.515253 4 C py 340 2.441776 13 C py 228 2.391098 9 C py Vector 240 Occ=0.000000D+00 E= 1.924936D+00 MO Center= -4.9D-01, -1.4D+00, -4.8D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.111323 1 O s 68 -8.107569 3 O s 42 -6.007103 2 N px 145 -4.521178 6 C s 43 4.370550 2 N py 311 2.978324 12 O s 284 -2.687897 11 O s 64 2.658011 3 O s 228 2.642853 9 C py 10 -2.605307 1 O s Vector 241 Occ=0.000000D+00 E= 1.941058D+00 MO Center= -3.3D-01, -6.5D-01, -8.9D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.287934 6 C s 68 -7.920755 3 O s 118 -7.726370 5 C s 14 6.982659 1 O s 149 -6.525614 6 C s 95 6.308951 4 C s 257 6.271132 10 N s 91 6.174099 4 C s 42 -6.080530 2 N px 334 -6.037683 13 C s Vector 242 Occ=0.000000D+00 E= 1.954002D+00 MO Center= 2.2D-01, 3.3D-01, 3.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 19.831231 6 C s 118 -17.304735 5 C s 334 -9.881367 13 C s 311 9.439393 12 O s 172 -9.295450 7 C s 93 7.952088 4 C py 41 7.665418 2 N s 284 -7.363662 11 O s 120 -7.044909 5 C py 91 6.824779 4 C s Vector 243 Occ=0.000000D+00 E= 1.972213D+00 MO Center= -2.3D-01, 3.7D-01, 1.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 10.264504 7 C s 226 -8.995805 9 C s 145 -8.605351 6 C s 118 8.281785 5 C s 93 -4.446829 4 C py 254 4.369876 10 N px 253 4.300777 10 N s 284 -4.088213 11 O s 14 -3.796303 1 O s 37 -3.639643 2 N s Vector 244 Occ=0.000000D+00 E= 1.992719D+00 MO Center= 4.0D-01, 9.8D-02, 5.8D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 10.510969 5 C s 145 -5.451681 6 C s 334 -5.441416 13 C s 257 -4.554458 10 N s 149 4.310636 6 C s 226 4.198305 9 C s 92 -4.131739 4 C px 380 -3.451092 15 H s 336 3.064488 13 C py 37 2.844405 2 N s Vector 245 Occ=0.000000D+00 E= 2.000593D+00 MO Center= 4.8D-01, 1.0D+00, 5.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.017735 6 C s 91 -2.830370 4 C s 255 2.719170 10 N py 228 2.565979 9 C py 227 -2.495096 9 C px 254 -2.479625 10 N px 334 2.427988 13 C s 253 -1.789685 10 N s 173 -1.704579 7 C px 37 1.649783 2 N s Vector 246 Occ=0.000000D+00 E= 2.013718D+00 MO Center= -5.2D-01, -5.9D-01, -5.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 9.709079 13 C s 118 -5.449748 5 C s 228 4.597183 9 C py 226 -3.834663 9 C s 38 -3.739036 2 N px 229 3.687564 9 C pz 336 3.280763 13 C py 365 2.877289 14 O s 10 2.356480 1 O s 254 -2.331059 10 N px Vector 247 Occ=0.000000D+00 E= 2.029943D+00 MO Center= -2.0D-02, -2.5D-01, -1.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 7.052988 5 C s 334 6.086433 13 C s 227 3.818162 9 C px 172 -3.767795 7 C s 41 3.454498 2 N s 226 -3.179915 9 C s 14 -3.010460 1 O s 91 -2.845491 4 C s 92 -2.807238 4 C px 37 -2.510381 2 N s Vector 248 Occ=0.000000D+00 E= 2.062616D+00 MO Center= -2.5D-01, 1.2D+00, 3.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 10.462737 7 C s 227 -9.442760 9 C px 173 -4.855247 7 C px 37 4.799568 2 N s 255 4.705742 10 N py 92 4.097790 4 C px 256 3.862037 10 N pz 307 -3.719053 12 O s 334 -3.462107 13 C s 253 -3.231286 10 N s Vector 249 Occ=0.000000D+00 E= 2.077249D+00 MO Center= -3.4D-01, -1.4D-01, -4.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.890629 6 C s 226 8.957489 9 C s 172 -7.587938 7 C s 336 -6.504973 13 C py 228 -6.409813 9 C py 174 5.655546 7 C py 91 -5.220021 4 C s 334 -4.525470 13 C s 337 -3.925152 13 C pz 229 -3.435483 9 C pz Vector 250 Occ=0.000000D+00 E= 2.094968D+00 MO Center= -4.9D-01, -9.2D-01, -3.9D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 10.441378 7 C s 92 -8.323073 4 C px 93 8.187359 4 C py 336 8.013793 13 C py 145 -7.448812 6 C s 118 7.308333 5 C s 226 -7.157563 9 C s 38 6.292235 2 N px 174 -5.080978 7 C py 119 -4.541079 5 C px Vector 251 Occ=0.000000D+00 E= 2.121092D+00 MO Center= -7.8D-03, 6.9D-01, 3.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.775177 6 C s 253 3.291640 10 N s 172 -3.108437 7 C s 254 3.073115 10 N px 336 2.959824 13 C py 228 -2.883826 9 C py 334 -2.829596 13 C s 257 -2.762591 10 N s 226 -2.578806 9 C s 91 2.554185 4 C s Vector 252 Occ=0.000000D+00 E= 2.142393D+00 MO Center= 3.2D-01, 4.2D-01, 5.7D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.331954 13 C s 149 -5.430243 6 C s 95 5.255988 4 C s 118 -3.175250 5 C s 93 -2.806752 4 C py 92 2.399311 4 C px 232 2.004103 9 C py 336 -1.973701 13 C py 256 -1.839216 10 N pz 226 -1.763859 9 C s Vector 253 Occ=0.000000D+00 E= 2.162459D+00 MO Center= 4.4D-02, -8.8D-01, -2.5D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 11.367672 7 C s 37 -8.174691 2 N s 145 -7.661595 6 C s 227 -7.304999 9 C px 118 6.482945 5 C s 226 -6.314547 9 C s 173 -5.109342 7 C px 149 4.843998 6 C s 95 -4.643810 4 C s 334 -4.395682 13 C s Vector 254 Occ=0.000000D+00 E= 2.170270D+00 MO Center= 9.6D-03, 4.4D-01, 3.1D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.336282 5 C s 145 -3.531132 6 C s 253 -3.449688 10 N s 37 -2.904414 2 N s 172 2.236738 7 C s 146 2.038657 6 C px 334 1.943486 13 C s 120 1.853381 5 C py 131 1.841041 5 C d -2 91 -1.793109 4 C s Vector 255 Occ=0.000000D+00 E= 2.182253D+00 MO Center= 1.7D-01, -9.9D-01, -5.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 7.943240 4 C px 118 -5.980293 5 C s 119 4.393548 5 C px 39 4.369098 2 N py 37 4.008416 2 N s 334 3.917682 13 C s 336 -3.405341 13 C py 93 -2.111804 4 C py 68 1.905158 3 O s 147 1.897031 6 C py Vector 256 Occ=0.000000D+00 E= 2.193942D+00 MO Center= 9.7D-02, 1.3D+00, 4.8D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.419083 9 C s 253 -8.849585 10 N s 334 -7.653392 13 C s 227 -5.383036 9 C px 145 4.415916 6 C s 118 -3.685888 5 C s 174 3.498574 7 C py 280 3.234104 11 O s 229 -2.982950 9 C pz 149 -2.824517 6 C s Vector 257 Occ=0.000000D+00 E= 2.248234D+00 MO Center= -4.6D-01, -5.5D-01, -4.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.882992 4 C s 37 -5.340972 2 N s 336 5.287811 13 C py 149 3.565042 6 C s 95 -3.194822 4 C s 172 -3.160400 7 C s 380 -3.043756 15 H s 390 2.324552 16 H s 131 -2.264682 5 C d -2 227 2.108211 9 C px Vector 258 Occ=0.000000D+00 E= 2.270686D+00 MO Center= -8.2D-01, -1.9D+00, -6.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.652757 9 C s 334 -2.729010 13 C s 149 2.382209 6 C s 95 -1.981722 4 C s 253 -1.893154 10 N s 118 1.724877 5 C s 91 -1.254963 4 C s 92 -1.060861 4 C px 390 1.015450 16 H s 119 -0.929924 5 C px Vector 259 Occ=0.000000D+00 E= 2.312936D+00 MO Center= -5.3D-02, 5.7D-01, 2.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.879111 6 C s 91 4.679040 4 C s 172 -4.287596 7 C s 95 4.231815 4 C s 334 -4.179617 13 C s 145 4.095470 6 C s 228 -4.007385 9 C py 253 4.007369 10 N s 336 3.401914 13 C py 174 3.257852 7 C py Vector 260 Occ=0.000000D+00 E= 2.337581D+00 MO Center= -4.4D-01, 1.1D+00, -2.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 -1.792315 9 C px 118 1.729823 5 C s 363 -1.596312 14 O py 172 1.482878 7 C s 365 1.489422 14 O s 258 -1.409031 10 N px 340 -1.335856 13 C py 336 1.303130 13 C py 173 -1.229279 7 C px 41 -1.202350 2 N s Vector 261 Occ=0.000000D+00 E= 2.376587D+00 MO Center= -3.5D-01, 9.1D-02, -4.7D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.510607 7 C s 145 -4.663646 6 C s 149 4.007131 6 C s 228 3.558226 9 C py 253 -3.473802 10 N s 227 -3.429672 9 C px 334 3.364399 13 C s 95 -3.085984 4 C s 118 2.742212 5 C s 173 -2.345018 7 C px Vector 262 Occ=0.000000D+00 E= 2.417623D+00 MO Center= -9.0D-01, -3.5D-01, -2.9D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.331241 13 C s 361 -2.818473 14 O s 227 -2.457619 9 C px 172 2.113184 7 C s 91 -2.057970 4 C s 149 1.958871 6 C s 337 -1.944824 13 C pz 173 -1.881825 7 C px 118 1.683733 5 C s 253 -1.465543 10 N s Vector 263 Occ=0.000000D+00 E= 2.443813D+00 MO Center= 8.4D-01, 6.7D-01, 2.6D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.879939 13 C s 199 9.008329 8 O s 226 -7.207672 9 C s 400 -6.379948 17 H s 91 -6.336562 4 C s 118 5.076768 5 C s 390 -4.202776 16 H s 228 3.761447 9 C py 380 3.355459 15 H s 162 3.108307 6 C d 2 Vector 264 Occ=0.000000D+00 E= 2.487688D+00 MO Center= -4.4D-01, 4.4D-01, -3.6D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.691465 6 C s 95 -2.095117 4 C s 172 1.929564 7 C s 226 -1.667634 9 C s 178 1.320090 7 C py 232 -1.302629 9 C py 400 -1.262283 17 H s 363 1.127215 14 O py 231 -1.058524 9 C px 203 -0.983011 8 O s Vector 265 Occ=0.000000D+00 E= 2.515648D+00 MO Center= -1.2D-01, 3.2D-01, -6.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 361 7.431049 14 O s 172 -5.943576 7 C s 199 5.307258 8 O s 149 -4.763893 6 C s 420 -4.435129 19 H s 337 4.231453 13 C pz 95 3.459130 4 C s 227 3.093883 9 C px 364 2.790509 14 O pz 174 -2.712384 7 C py Vector 266 Occ=0.000000D+00 E= 2.544215D+00 MO Center= 1.4D+00, 1.3D+00, 7.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 -6.161314 8 O s 172 6.119228 7 C s 203 -5.160273 8 O s 149 4.764382 6 C s 95 -4.677924 4 C s 178 3.527797 7 C py 174 3.437868 7 C py 361 3.396070 14 O s 173 3.140874 7 C px 201 3.034656 8 O py Vector 267 Occ=0.000000D+00 E= 2.560704D+00 MO Center= -4.2D-01, 4.0D-01, -9.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.590060 6 C s 95 -7.720054 4 C s 226 -6.263566 9 C s 336 6.259611 13 C py 420 -5.801442 19 H s 172 4.827550 7 C s 92 -4.131452 4 C px 365 -3.804819 14 O s 93 3.634835 4 C py 118 3.614227 5 C s Vector 268 Occ=0.000000D+00 E= 2.589713D+00 MO Center= 5.6D-01, 8.0D-01, 2.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.020722 7 C s 91 -7.230302 4 C s 334 6.553382 13 C s 226 -6.510011 9 C s 199 -4.145564 8 O s 400 4.120719 17 H s 420 2.836160 19 H s 390 -2.810966 16 H s 145 -2.794340 6 C s 365 2.596927 14 O s Vector 269 Occ=0.000000D+00 E= 2.629321D+00 MO Center= 1.6D+00, 1.1D+00, 7.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.633755 7 C s 95 -4.044249 4 C s 149 4.038535 6 C s 390 -3.622483 16 H s 189 3.269348 7 C d 2 162 3.108487 6 C d 2 226 -3.116759 9 C s 200 -2.728817 8 O px 380 2.633632 15 H s 361 2.404907 14 O s Vector 270 Occ=0.000000D+00 E= 2.701253D+00 MO Center= -6.3D-01, -1.2D+00, -3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.438780 2 N s 10 -5.231119 1 O s 91 -5.055386 4 C s 334 4.967589 13 C s 253 4.494231 10 N s 118 4.461393 5 C s 280 -3.443701 11 O s 12 -3.035478 1 O py 149 2.793136 6 C s 95 -2.754938 4 C s Vector 271 Occ=0.000000D+00 E= 2.719765D+00 MO Center= -2.3D-01, 1.2D+00, 6.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 7.447707 10 N s 307 -5.680135 12 O s 37 -3.873198 2 N s 10 3.677540 1 O s 91 3.156699 4 C s 255 2.835980 10 N py 173 -2.751507 7 C px 280 -2.544059 11 O s 309 2.468560 12 O py 257 -2.437154 10 N s Vector 272 Occ=0.000000D+00 E= 2.721984D+00 MO Center= -1.5D+00, -1.1D+00, -4.9D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.604474 2 N s 64 -6.280328 3 O s 149 4.795945 6 C s 336 -4.418205 13 C py 280 4.078093 11 O s 65 -4.043411 3 O px 95 -3.771748 4 C s 38 -3.660368 2 N px 227 -3.212366 9 C px 253 -3.030363 10 N s Vector 273 Occ=0.000000D+00 E= 2.748196D+00 MO Center= -9.3D-01, 1.2D+00, 3.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -9.903659 6 C s 95 9.591107 4 C s 172 -6.301703 7 C s 280 -5.992573 11 O s 254 -5.450101 10 N px 307 5.278118 12 O s 227 5.038492 9 C px 118 -4.841065 5 C s 334 4.309103 13 C s 256 -4.113014 10 N pz Vector 274 Occ=0.000000D+00 E= 2.782310D+00 MO Center= -3.9D-01, -1.3D+00, -3.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -7.783563 6 C s 95 7.140937 4 C s 38 -5.723742 2 N px 10 4.898617 1 O s 64 -4.672636 3 O s 39 4.531113 2 N py 14 3.640757 1 O s 92 3.604349 4 C px 231 2.876203 9 C px 12 2.814893 1 O py Vector 275 Occ=0.000000D+00 E= 2.823639D+00 MO Center= 1.7D-01, 3.8D-01, 3.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.229837 13 C s 95 -6.357593 4 C s 149 6.064029 6 C s 226 -4.271802 9 C s 92 4.160840 4 C px 91 -3.483373 4 C s 254 -3.268332 10 N px 307 3.251475 12 O s 93 -3.137666 4 C py 284 -3.146617 11 O s Vector 276 Occ=0.000000D+00 E= 2.849960D+00 MO Center= -6.1D-02, -3.3D-02, 1.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.830994 10 N s 41 4.863038 2 N s 149 -4.563610 6 C s 334 3.242311 13 C s 95 2.514107 4 C s 226 -2.496236 9 C s 91 -2.032793 4 C s 390 -2.005861 16 H s 14 -1.990518 1 O s 239 -1.907277 9 C d -2 Vector 277 Occ=0.000000D+00 E= 2.867921D+00 MO Center= -5.8D-01, -2.5D-01, 8.5D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.015520 2 N s 257 -6.921096 10 N s 149 -5.501151 6 C s 95 5.468871 4 C s 68 -3.537475 3 O s 91 -3.380547 4 C s 284 3.135994 11 O s 336 -3.118392 13 C py 226 2.602566 9 C s 340 2.571182 13 C py Vector 278 Occ=0.000000D+00 E= 2.930071D+00 MO Center= 1.6D+00, -3.3D-01, 4.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 -3.359563 2 N s 14 3.318708 1 O s 380 -3.239495 15 H s 334 -2.546471 13 C s 257 -2.195262 10 N s 145 2.120916 6 C s 91 2.085735 4 C s 390 -2.071800 16 H s 172 -2.034074 7 C s 120 -1.748014 5 C py Vector 279 Occ=0.000000D+00 E= 2.931731D+00 MO Center= 9.4D-01, -5.0D-01, 6.2D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.089527 10 N s 41 2.952615 2 N s 95 -2.585621 4 C s 334 -2.409387 13 C s 149 1.940882 6 C s 68 -1.723959 3 O s 284 -1.724755 11 O s 361 1.680307 14 O s 335 -1.507625 13 C px 243 -1.247025 9 C d 2 Vector 280 Occ=0.000000D+00 E= 3.005203D+00 MO Center= 8.6D-01, 3.6D-01, 3.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.903117 6 C s 95 -5.129163 4 C s 226 4.640271 9 C s 172 -3.228756 7 C s 257 -2.894794 10 N s 118 -2.283737 5 C s 231 -2.292964 9 C px 91 2.194203 4 C s 340 -1.867425 13 C py 150 -1.856169 6 C px Vector 281 Occ=0.000000D+00 E= 3.008013D+00 MO Center= 1.3D+00, 5.5D-02, 3.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.442230 6 C s 226 -4.200076 9 C s 95 4.171239 4 C s 173 -3.205473 7 C px 340 2.552195 13 C py 41 -2.417488 2 N s 257 2.258610 10 N s 14 2.125719 1 O s 232 -1.957371 9 C py 253 1.940609 10 N s Vector 282 Occ=0.000000D+00 E= 3.028752D+00 MO Center= -2.6D-03, 2.0D-01, -4.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.897900 13 C s 172 -5.791714 7 C s 340 3.568146 13 C py 95 3.305024 4 C s 92 3.203695 4 C px 93 -3.141254 4 C py 118 -2.932461 5 C s 226 2.900611 9 C s 227 2.797393 9 C px 149 -2.599216 6 C s Vector 283 Occ=0.000000D+00 E= 3.049952D+00 MO Center= 8.0D-01, -1.9D-01, 3.2D-03, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.529503 13 C s 145 -5.098368 6 C s 91 -4.844156 4 C s 93 -3.700404 4 C py 120 3.255571 5 C py 118 2.853381 5 C s 149 2.109956 6 C s 174 -1.992435 7 C py 336 -1.653246 13 C py 227 1.596464 9 C px Vector 284 Occ=0.000000D+00 E= 3.126317D+00 MO Center= 1.8D-01, -5.2D-02, 4.4D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.101932 6 C s 95 2.911704 4 C s 227 1.430110 9 C px 361 1.328798 14 O s 118 1.285384 5 C s 336 1.116388 13 C py 90 -1.032657 4 C pz 225 1.026866 9 C pz 334 -1.015474 13 C s 256 -0.987097 10 N pz Vector 285 Occ=0.000000D+00 E= 3.197512D+00 MO Center= 9.5D-01, -2.6D-01, 1.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.857846 7 C s 334 -3.223638 13 C s 340 2.661043 13 C py 199 -2.262809 8 O s 119 -2.024977 5 C px 146 2.034735 6 C px 253 1.904215 10 N s 42 -1.877011 2 N px 232 -1.883070 9 C py 95 1.849410 4 C s Vector 286 Occ=0.000000D+00 E= 3.215891D+00 MO Center= 1.4D+00, -7.0D-01, 1.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.728094 4 C s 145 4.623439 6 C s 120 -4.420307 5 C py 118 -4.210845 5 C s 146 -4.200584 6 C px 172 -2.607312 7 C s 257 2.452707 10 N s 93 2.316442 4 C py 336 2.306590 13 C py 162 1.946738 6 C d 2 Vector 287 Occ=0.000000D+00 E= 3.243244D+00 MO Center= 9.9D-01, -2.1D-01, 2.3D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.296148 4 C s 334 -1.841024 13 C s 257 1.472150 10 N s 361 1.370646 14 O s 337 1.271598 13 C pz 118 -1.085682 5 C s 336 1.089239 13 C py 93 1.077574 4 C py 335 -0.925907 13 C px 232 -0.898146 9 C py Vector 288 Occ=0.000000D+00 E= 3.294781D+00 MO Center= 3.0D-01, 1.2D-01, 9.1D-03, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.374617 13 C s 226 -5.237286 9 C s 172 3.989151 7 C s 410 -2.979613 18 H s 228 2.732560 9 C py 336 2.592937 13 C py 149 2.299677 6 C s 146 2.027769 6 C px 174 -1.983930 7 C py 95 -1.950579 4 C s Vector 289 Occ=0.000000D+00 E= 3.354552D+00 MO Center= 5.3D-01, -3.4D-01, 9.5D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.039824 13 C s 410 -2.807519 18 H s 145 -2.536384 6 C s 335 -2.238876 13 C px 172 1.937517 7 C s 226 -1.938760 9 C s 37 -1.262666 2 N s 380 1.185588 15 H s 118 1.155811 5 C s 174 -0.958862 7 C py Vector 290 Occ=0.000000D+00 E= 3.383092D+00 MO Center= 1.1D+00, -4.5D-01, 1.8D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 3.255761 5 C s 410 -2.500954 18 H s 91 -2.158617 4 C s 146 1.838379 6 C px 335 -1.825901 13 C px 145 -1.785534 6 C s 226 -1.659937 9 C s 172 1.537141 7 C s 120 1.296902 5 C py 173 -1.264183 7 C px Vector 291 Occ=0.000000D+00 E= 3.399822D+00 MO Center= 4.0D-01, -4.6D-01, 1.7D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.833890 13 C s 336 4.872078 13 C py 145 -4.359074 6 C s 174 -3.571721 7 C py 410 -3.479568 18 H s 228 3.454314 9 C py 226 -3.234385 9 C s 227 3.069045 9 C px 229 2.805767 9 C pz 118 2.608039 5 C s Vector 292 Occ=0.000000D+00 E= 3.433693D+00 MO Center= 6.2D-01, 3.7D-02, 1.7D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.863941 9 C s 37 2.419236 2 N s 149 2.388308 6 C s 91 -2.205685 4 C s 95 -1.986345 4 C s 253 -1.873795 10 N s 334 -1.879245 13 C s 185 1.367681 7 C d -2 145 1.324637 6 C s 93 1.085518 4 C py Vector 293 Occ=0.000000D+00 E= 3.435413D+00 MO Center= 8.7D-01, -4.4D-01, 1.4D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 5.188925 13 C s 145 -3.072748 6 C s 91 -3.052559 4 C s 149 -2.971137 6 C s 95 2.654176 4 C s 226 -2.148770 9 C s 93 -2.052122 4 C py 228 1.757738 9 C py 232 1.725930 9 C py 162 1.434456 6 C d 2 Vector 294 Occ=0.000000D+00 E= 3.465281D+00 MO Center= 7.3D-01, -2.5D-01, 1.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.808216 4 C s 118 -3.880469 5 C s 92 2.114250 4 C px 119 2.015497 5 C px 172 -1.898519 7 C s 146 -1.601982 6 C px 145 1.541656 6 C s 390 1.544549 16 H s 174 1.299290 7 C py 95 1.227446 4 C s Vector 295 Occ=0.000000D+00 E= 3.484351D+00 MO Center= 1.2D+00, -8.4D-01, 1.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.292628 5 C s 226 -3.906508 9 C s 145 3.333544 6 C s 173 -2.864422 7 C px 93 2.841405 4 C py 334 -2.820933 13 C s 336 2.340805 13 C py 92 -2.074911 4 C px 380 -1.967902 15 H s 150 1.891086 6 C px Vector 296 Occ=0.000000D+00 E= 3.502057D+00 MO Center= 7.7D-01, -3.2D-01, 1.5D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.083119 5 C s 92 -3.513543 4 C px 93 2.909663 4 C py 336 2.728602 13 C py 119 -2.029267 5 C px 38 1.730081 2 N px 41 1.634766 2 N s 39 -1.572748 2 N py 410 -1.562465 18 H s 14 -1.499093 1 O s Vector 297 Occ=0.000000D+00 E= 3.519880D+00 MO Center= 6.1D-01, -4.6D-02, 1.8D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.722307 4 C s 149 -3.659246 6 C s 91 -3.068473 4 C s 227 2.818294 9 C px 173 2.598419 7 C px 334 2.103311 13 C s 253 2.090888 10 N s 150 1.922432 6 C px 337 1.767778 13 C pz 172 -1.696950 7 C s Vector 298 Occ=0.000000D+00 E= 3.542109D+00 MO Center= 5.0D-01, -3.3D-01, 2.1D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 337 2.576199 13 C pz 118 2.217135 5 C s 91 -2.075727 4 C s 334 2.071148 13 C s 145 -1.953419 6 C s 226 -1.899762 9 C s 162 1.867657 6 C d 2 199 1.824213 8 O s 131 1.710712 5 C d -2 104 1.637288 4 C d -2 Vector 299 Occ=0.000000D+00 E= 3.561749D+00 MO Center= 5.6D-01, -1.6D-01, 1.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.550485 4 C s 118 -4.340089 5 C s 172 -3.794540 7 C s 334 3.438000 13 C s 95 -2.428043 4 C s 119 2.390405 5 C px 149 2.349495 6 C s 146 -2.187397 6 C px 410 -2.004755 18 H s 229 1.819093 9 C pz Vector 300 Occ=0.000000D+00 E= 3.593137D+00 MO Center= 1.0D+00, -4.6D-02, 2.8D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.554327 6 C s 172 -4.212486 7 C s 199 3.169817 8 O s 173 -2.523975 7 C px 226 -2.268867 9 C s 253 2.032128 10 N s 91 1.798910 4 C s 124 -1.754865 5 C py 147 1.627224 6 C py 201 -1.633164 8 O py Vector 301 Occ=0.000000D+00 E= 3.614927D+00 MO Center= 9.9D-01, -1.2D-01, 2.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.630512 6 C s 95 -4.206909 4 C s 228 3.149121 9 C py 41 2.735873 2 N s 174 -2.702855 7 C py 257 -2.486157 10 N s 172 2.253436 7 C s 226 -1.982440 9 C s 91 1.902658 4 C s 334 1.911671 13 C s Vector 302 Occ=0.000000D+00 E= 3.644746D+00 MO Center= 9.0D-01, -4.5D-02, 2.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.277031 6 C s 149 -3.781097 6 C s 95 3.275555 4 C s 146 -2.643456 6 C px 172 -2.649674 7 C s 174 1.697468 7 C py 227 -1.528179 9 C px 123 1.483741 5 C px 199 1.332712 8 O s 177 1.317044 7 C px Vector 303 Occ=0.000000D+00 E= 3.681366D+00 MO Center= 9.0D-01, -4.9D-01, 7.8D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.629712 5 C s 91 -2.265962 4 C s 226 1.931471 9 C s 227 -1.929391 9 C px 336 -1.872251 13 C py 145 -1.324015 6 C s 172 1.121311 7 C s 257 -1.061686 10 N s 335 1.045334 13 C px 253 -1.021721 10 N s Vector 304 Occ=0.000000D+00 E= 3.687390D+00 MO Center= 3.4D-01, 1.1D-02, 5.1D-03, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.776289 4 C s 149 4.242527 6 C s 95 -3.764865 4 C s 37 -2.718121 2 N s 227 -2.728920 9 C px 253 -2.620768 10 N s 365 -2.126717 14 O s 231 -1.910414 9 C px 337 -1.895808 13 C pz 361 -1.759823 14 O s Vector 305 Occ=0.000000D+00 E= 3.698120D+00 MO Center= 1.1D+00, -1.7D-01, 2.4D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 3.110885 4 C px 149 2.620861 6 C s 226 2.599002 9 C s 91 2.518991 4 C s 336 -2.515185 13 C py 145 -2.127939 6 C s 118 -2.051996 5 C s 95 -2.034330 4 C s 228 -1.757743 9 C py 119 1.722456 5 C px Vector 306 Occ=0.000000D+00 E= 3.723803D+00 MO Center= 8.1D-01, -3.2D-01, 1.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.426975 6 C s 118 -7.083120 5 C s 226 -3.977080 9 C s 149 -3.531756 6 C s 120 -2.924648 5 C py 95 2.755744 4 C s 146 -2.453693 6 C px 410 1.770876 18 H s 335 1.743564 13 C px 174 1.643811 7 C py Vector 307 Occ=0.000000D+00 E= 3.755654D+00 MO Center= 5.3D-01, -4.0D-01, -7.7D-03, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -5.170777 5 C s 91 4.703020 4 C s 95 -4.442686 4 C s 149 4.008568 6 C s 41 2.874006 2 N s 93 2.705093 4 C py 334 -2.431852 13 C s 120 -2.282224 5 C py 340 -1.839698 13 C py 174 -1.699946 7 C py Vector 308 Occ=0.000000D+00 E= 3.760899D+00 MO Center= 6.5D-01, -2.0D-01, 1.3D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.397496 6 C s 118 -2.673330 5 C s 91 -1.915636 4 C s 172 -1.888562 7 C s 174 1.717719 7 C py 149 -1.694626 6 C s 146 -1.601319 6 C px 41 1.345452 2 N s 95 1.326832 4 C s 334 1.262896 13 C s Vector 309 Occ=0.000000D+00 E= 3.767267D+00 MO Center= 1.7D-01, -2.0D-02, -1.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 -3.691457 13 C py 172 3.392410 7 C s 227 -2.940341 9 C px 118 -2.757473 5 C s 93 -2.729674 4 C py 92 2.403801 4 C px 229 -2.027932 9 C pz 91 -1.867088 4 C s 228 -1.746174 9 C py 226 1.644422 9 C s Vector 310 Occ=0.000000D+00 E= 3.790117D+00 MO Center= 3.6D-01, -1.9D-01, -8.9D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.862822 13 C s 226 -5.225593 9 C s 337 3.988639 13 C pz 149 -3.541181 6 C s 410 -3.536766 18 H s 95 2.968394 4 C s 361 2.690307 14 O s 118 -2.023634 5 C s 333 1.959244 13 C pz 228 1.692380 9 C py Vector 311 Occ=0.000000D+00 E= 3.809656D+00 MO Center= 5.2D-01, -5.5D-02, 1.6D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.556068 5 C s 172 -6.466347 7 C s 92 -5.521778 4 C px 336 4.771104 13 C py 227 3.988015 9 C px 119 -3.097097 5 C px 145 2.409117 6 C s 226 -2.304266 9 C s 93 1.912161 4 C py 253 1.884577 10 N s Vector 312 Occ=0.000000D+00 E= 3.829898D+00 MO Center= 4.9D-01, -6.9D-01, -9.0D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.567997 4 C s 334 -2.573853 13 C s 336 2.218906 13 C py 149 -1.838728 6 C s 118 -1.806644 5 C s 410 1.737752 18 H s 174 -1.670152 7 C py 120 -1.661322 5 C py 147 -1.468814 6 C py 93 1.451977 4 C py Vector 313 Occ=0.000000D+00 E= 3.833556D+00 MO Center= 4.2D-01, -1.3D-01, 1.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.247950 4 C s 172 -2.724909 7 C s 334 -2.643423 13 C s 336 1.986570 13 C py 227 1.883732 9 C px 93 1.857322 4 C py 175 1.347111 7 C pz 410 1.215456 18 H s 233 -1.177885 9 C pz 335 -1.181106 13 C px Vector 314 Occ=0.000000D+00 E= 3.855852D+00 MO Center= 7.2D-01, -4.3D-01, 5.2D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 7.033284 4 C s 226 -6.854663 9 C s 172 4.436613 7 C s 119 3.190419 5 C px 227 -2.725293 9 C px 41 -2.617572 2 N s 145 -2.524063 6 C s 173 -2.402703 7 C px 118 -2.070965 5 C s 92 1.913191 4 C px Vector 315 Occ=0.000000D+00 E= 3.866019D+00 MO Center= 5.1D-01, 4.0D-01, 2.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.256829 7 C s 226 -6.894009 9 C s 145 -5.960405 6 C s 118 5.045312 5 C s 334 5.043089 13 C s 174 -3.632980 7 C py 228 2.708503 9 C py 92 -2.629437 4 C px 91 -2.594018 4 C s 146 2.474389 6 C px Vector 316 Occ=0.000000D+00 E= 3.925386D+00 MO Center= 1.3D+00, 2.1D-01, 4.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 2.702996 7 C s 91 2.569123 4 C s 226 -1.817186 9 C s 227 -1.706047 9 C px 334 -1.614203 13 C s 118 -1.546973 5 C s 149 1.469262 6 C s 173 -1.427853 7 C px 95 -1.227207 4 C s 199 0.912543 8 O s Vector 317 Occ=0.000000D+00 E= 3.931577D+00 MO Center= 8.2D-01, 1.8D-02, 2.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 6.375199 6 C s 172 -6.296902 7 C s 226 6.151297 9 C s 334 -5.951489 13 C s 118 -5.515939 5 C s 174 3.266882 7 C py 91 3.237368 4 C s 228 -2.986870 9 C py 146 -2.820961 6 C px 390 2.770449 16 H s Vector 318 Occ=0.000000D+00 E= 3.964454D+00 MO Center= 7.1D-01, 5.7D-01, 4.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.280974 13 C s 95 3.489789 4 C s 149 -3.389607 6 C s 91 -1.713895 4 C s 199 -1.628092 8 O s 118 1.546225 5 C s 231 1.526962 9 C px 108 1.456444 4 C d 2 173 1.458835 7 C px 150 1.448398 6 C px Vector 319 Occ=0.000000D+00 E= 3.981000D+00 MO Center= 4.1D-01, -2.8D-01, 4.6D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.136817 6 C s 95 -3.747104 4 C s 334 -2.481450 13 C s 91 2.015079 4 C s 335 -1.839788 13 C px 172 -1.811653 7 C s 145 1.678264 6 C s 118 -1.485045 5 C s 108 -1.392849 4 C d 2 226 1.364721 9 C s Vector 320 Occ=0.000000D+00 E= 4.009768D+00 MO Center= 1.2D-01, -5.3D-01, -9.2D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.454833 7 C s 91 -2.967124 4 C s 226 -2.772832 9 C s 118 2.491824 5 C s 227 -2.374658 9 C px 173 -2.355876 7 C px 145 -2.108399 6 C s 149 -1.748140 6 C s 95 1.675044 4 C s 146 1.484051 6 C px Vector 321 Occ=0.000000D+00 E= 4.014286D+00 MO Center= -2.8D-01, 3.2D-01, 7.4D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.223780 6 C s 95 -3.751108 4 C s 226 3.569540 9 C s 41 1.979224 2 N s 92 1.728501 4 C px 172 -1.719114 7 C s 118 -1.625490 5 C s 336 -1.554395 13 C py 119 1.512527 5 C px 231 -1.494559 9 C px Vector 322 Occ=0.000000D+00 E= 4.038900D+00 MO Center= 1.4D-01, -1.8D-01, -2.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.227798 6 C s 95 4.768578 4 C s 226 3.676248 9 C s 334 -3.663439 13 C s 162 2.992693 6 C d 2 232 2.990949 9 C py 380 2.419033 15 H s 135 2.290717 5 C d 2 390 -2.088332 16 H s 131 2.032706 5 C d -2 Vector 323 Occ=0.000000D+00 E= 4.083057D+00 MO Center= 6.4D-01, 5.4D-02, 8.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.660363 6 C s 95 -2.417562 4 C s 147 2.308629 6 C py 118 1.993742 5 C s 239 1.841035 9 C d -2 91 1.781467 4 C s 145 -1.722523 6 C s 119 1.677544 5 C px 203 1.633951 8 O s 189 1.578190 7 C d 2 Vector 324 Occ=0.000000D+00 E= 4.084032D+00 MO Center= -4.9D-01, 4.3D-01, -7.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 5.074984 13 C s 227 3.927742 9 C px 173 2.637878 7 C px 118 -2.568082 5 C s 336 2.234090 13 C py 253 2.098576 10 N s 229 1.987671 9 C pz 226 -1.775099 9 C s 91 1.721308 4 C s 149 -1.493190 6 C s Vector 325 Occ=0.000000D+00 E= 4.105357D+00 MO Center= 1.5D+00, -4.5D-01, 1.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 2.373819 6 C s 226 2.171164 9 C s 172 -1.756701 7 C s 118 -1.582753 5 C s 173 1.249615 7 C px 147 -1.160216 6 C py 380 -1.133844 15 H s 390 -1.058738 16 H s 116 -0.959440 5 C py 92 0.908279 4 C px Vector 326 Occ=0.000000D+00 E= 4.111408D+00 MO Center= 1.6D+00, -4.1D-01, 2.4D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 2.955938 7 C s 145 -2.584872 6 C s 41 1.745654 2 N s 118 1.748703 5 C s 92 -1.627473 4 C px 380 1.408017 15 H s 91 -1.338959 4 C s 334 -1.328341 13 C s 226 -1.297430 9 C s 231 -1.296940 9 C px Vector 327 Occ=0.000000D+00 E= 4.125597D+00 MO Center= 2.3D-01, 2.5D-01, -1.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.059834 6 C s 95 -5.075217 4 C s 334 3.968325 13 C s 227 2.141025 9 C px 93 -1.711155 4 C py 390 1.666157 16 H s 340 -1.635183 13 C py 178 1.570869 7 C py 177 -1.547650 7 C px 92 1.522773 4 C px Vector 328 Occ=0.000000D+00 E= 4.155258D+00 MO Center= 1.7D+00, -1.5D+00, 2.5D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.107403 6 C s 95 -1.778803 4 C s 227 -1.170236 9 C px 253 -1.111690 10 N s 334 1.098784 13 C s 93 -1.002036 4 C py 177 -0.960174 7 C px 385 -0.896056 15 H pz 173 -0.873661 7 C px 388 0.847319 15 H pz Vector 329 Occ=0.000000D+00 E= 4.170340D+00 MO Center= 8.1D-01, -4.1D-01, 1.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.393381 6 C s 257 -2.322265 10 N s 95 -2.156488 4 C s 173 -1.933646 7 C px 227 -1.926294 9 C px 253 -1.868166 10 N s 118 -1.794332 5 C s 239 -1.587265 9 C d -2 177 -1.579260 7 C px 226 1.570216 9 C s Vector 330 Occ=0.000000D+00 E= 4.204540D+00 MO Center= 1.1D+00, 3.1D-01, 4.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.186780 4 C s 172 -3.391402 7 C s 334 -2.891328 13 C s 226 2.688557 9 C s 37 -2.655513 2 N s 228 -2.613815 9 C py 95 -2.587275 4 C s 149 2.547954 6 C s 118 -2.243256 5 C s 257 2.158754 10 N s Vector 331 Occ=0.000000D+00 E= 4.241942D+00 MO Center= -1.3D-01, 3.6D-01, -3.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.487217 4 C s 118 -2.734325 5 C s 334 -2.403833 13 C s 226 -2.291031 9 C s 149 2.154495 6 C s 253 2.110135 10 N s 172 2.056120 7 C s 95 -1.772261 4 C s 145 1.497901 6 C s 228 -1.426735 9 C py Vector 332 Occ=0.000000D+00 E= 4.277067D+00 MO Center= 4.5D-01, -1.3D-01, 1.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 2.703189 6 C s 91 2.125553 4 C s 334 -1.969721 13 C s 335 -1.813742 13 C px 41 -1.751878 2 N s 172 -1.392673 7 C s 337 -1.399206 13 C pz 93 1.372919 4 C py 257 1.302152 10 N s 37 1.257636 2 N s Vector 333 Occ=0.000000D+00 E= 4.300943D+00 MO Center= 4.4D-01, 3.9D-01, -9.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.008647 7 C s 226 -6.268237 9 C s 91 -3.342148 4 C s 334 2.803399 13 C s 380 2.400912 15 H s 335 2.344672 13 C px 41 2.259979 2 N s 145 -2.234554 6 C s 199 -1.935834 8 O s 336 -1.728220 13 C py Vector 334 Occ=0.000000D+00 E= 4.355420D+00 MO Center= 1.1D+00, 6.5D-01, 4.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.561802 6 C s 95 -4.020124 4 C s 145 3.100806 6 C s 150 -2.130364 6 C px 401 1.889197 17 H s 178 1.871855 7 C py 203 -1.862568 8 O s 162 1.811317 6 C d 2 118 -1.740947 5 C s 131 1.717326 5 C d -2 Vector 335 Occ=0.000000D+00 E= 4.365882D+00 MO Center= 2.2D-01, -5.8D-01, -1.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.448327 6 C s 118 -6.662161 5 C s 172 -6.053043 7 C s 334 -5.455832 13 C s 226 5.303850 9 C s 91 4.413104 4 C s 174 2.830564 7 C py 146 -2.691464 6 C px 120 -2.523786 5 C py 228 -2.509680 9 C py Vector 336 Occ=0.000000D+00 E= 4.392917D+00 MO Center= 6.1D-01, 3.7D-01, 2.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.230409 6 C s 95 3.970020 4 C s 149 -3.955116 6 C s 118 -3.546941 5 C s 390 -3.008484 16 H s 162 2.808020 6 C d 2 91 2.232224 4 C s 185 -2.103228 7 C d -2 120 -1.903231 5 C py 334 -1.859670 13 C s Vector 337 Occ=0.000000D+00 E= 4.420304D+00 MO Center= -7.6D-01, 6.8D-01, -1.0D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.077368 6 C s 118 4.509835 5 C s 95 -4.470661 4 C s 226 -4.239342 9 C s 91 -3.066165 4 C s 172 2.401695 7 C s 173 -2.410046 7 C px 334 2.144880 13 C s 227 -1.991207 9 C px 421 1.932433 19 H s Vector 338 Occ=0.000000D+00 E= 4.430227D+00 MO Center= 9.6D-01, -8.2D-01, -1.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.351109 7 C s 118 4.577827 5 C s 119 -4.034376 5 C px 92 -3.486245 4 C px 145 -3.251785 6 C s 147 -3.236235 6 C py 91 -3.077639 4 C s 336 2.203219 13 C py 93 1.877930 4 C py 95 -1.854421 4 C s Vector 339 Occ=0.000000D+00 E= 4.451916D+00 MO Center= 7.5D-01, -2.4D-02, -1.3D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.333753 4 C s 173 -5.073139 7 C px 226 -4.947332 9 C s 147 4.345841 6 C py 119 3.274132 5 C px 145 3.039624 6 C s 227 -2.912797 9 C px 174 2.894372 7 C py 365 2.189515 14 O s 421 -2.034437 19 H s Vector 340 Occ=0.000000D+00 E= 4.497218D+00 MO Center= -7.7D-01, -8.1D-02, 4.8D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 7.447884 13 C py 91 6.288658 4 C s 93 4.920091 4 C py 95 -4.214784 4 C s 149 3.945985 6 C s 227 3.640523 9 C px 335 -3.151985 13 C px 120 -2.542891 5 C py 41 2.317879 2 N s 92 -2.240229 4 C px Vector 341 Occ=0.000000D+00 E= 4.537717D+00 MO Center= 1.0D+00, 1.9D-01, 3.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.973328 5 C s 145 -4.950882 6 C s 173 -4.484045 7 C px 226 -4.223301 9 C s 147 4.056474 6 C py 172 3.892506 7 C s 227 -3.628317 9 C px 120 2.733798 5 C py 119 2.704706 5 C px 174 2.289151 7 C py Vector 342 Occ=0.000000D+00 E= 4.626558D+00 MO Center= -5.9D-02, -3.7D-01, 6.6D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 3.022511 4 C px 336 -2.575520 13 C py 119 2.502801 5 C px 173 -2.485869 7 C px 177 -1.906031 7 C px 93 -1.868582 4 C py 227 -1.826242 9 C px 258 -1.802425 10 N px 147 1.707791 6 C py 311 1.545277 12 O s Vector 343 Occ=0.000000D+00 E= 4.659802D+00 MO Center= -2.0D-01, 2.2D-01, 2.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.593596 13 C s 149 3.152451 6 C s 95 -2.963671 4 C s 145 -2.869110 6 C s 284 2.295001 11 O s 119 2.102269 5 C px 227 2.074483 9 C px 14 -1.967003 1 O s 185 -1.976031 7 C d -2 42 1.804411 2 N px Vector 344 Occ=0.000000D+00 E= 4.699164D+00 MO Center= -3.2D-02, -3.7D-01, -3.0D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.424032 6 C s 149 -2.581696 6 C s 95 2.353925 4 C s 336 1.963901 13 C py 390 -1.937712 16 H s 231 1.922242 9 C px 14 1.578448 1 O s 42 -1.573157 2 N px 150 1.487728 6 C px 93 1.403026 4 C py Vector 345 Occ=0.000000D+00 E= 4.759520D+00 MO Center= 7.2D-01, -8.6D-01, 4.6D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.666995 5 C s 149 -5.117634 6 C s 95 4.753801 4 C s 91 -4.166886 4 C s 145 -3.998556 6 C s 380 -3.705320 15 H s 131 -2.528125 5 C d -2 174 -2.175185 7 C py 162 -1.930744 6 C d 2 178 -1.884637 7 C py Vector 346 Occ=0.000000D+00 E= 4.896933D+00 MO Center= 1.3D-01, 1.2D+00, 5.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 6.616638 9 C s 253 -4.508859 10 N s 145 -2.585892 6 C s 150 -1.988727 6 C px 334 -1.909275 13 C s 390 1.873723 16 H s 257 -1.826669 10 N s 149 1.682739 6 C s 172 -1.625673 7 C s 231 -1.422320 9 C px Vector 347 Occ=0.000000D+00 E= 4.901951D+00 MO Center= -3.4D-01, -1.5D+00, -3.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.214434 4 C s 37 -3.928152 2 N s 95 -3.627552 4 C s 149 3.638061 6 C s 334 -1.834453 13 C s 89 -1.548751 4 C py 253 1.490450 10 N s 39 -1.464453 2 N py 150 -1.462484 6 C px 231 -1.463740 9 C px Vector 348 Occ=0.000000D+00 E= 5.032483D+00 MO Center= -4.5D-01, 9.8D-01, 3.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.982491 9 C s 334 -2.301560 13 C s 91 1.780328 4 C s 145 1.556224 6 C s 253 -1.336662 10 N s 149 1.095748 6 C s 337 -1.062490 13 C pz 118 -1.006129 5 C s 120 -0.957731 5 C py 124 -0.918597 5 C py Vector 349 Occ=0.000000D+00 E= 5.038482D+00 MO Center= -6.6D-01, -1.8D+00, -5.1D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -1.648940 6 C s 95 1.539802 4 C s 226 -1.438665 9 C s 48 0.893976 2 N d 1 37 -0.881781 2 N s 53 -0.867616 2 N d 1 172 0.819036 7 C s 91 0.813520 4 C s 145 -0.593895 6 C s 334 0.596270 13 C s Vector 350 Occ=0.000000D+00 E= 5.052813D+00 MO Center= 6.5D-01, -5.9D-01, 1.2D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.205885 6 C s 334 -3.734547 13 C s 91 2.159840 4 C s 174 2.146927 7 C py 149 1.811877 6 C s 226 1.746524 9 C s 172 -1.727145 7 C s 228 -1.654022 9 C py 257 1.459542 10 N s 124 -1.385249 5 C py Vector 351 Occ=0.000000D+00 E= 5.069480D+00 MO Center= -6.3D-01, -6.5D-01, -1.5D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.097259 6 C s 95 -1.830903 4 C s 226 -1.478515 9 C s 172 1.399836 7 C s 334 -1.369055 13 C s 91 1.090115 4 C s 37 -0.907001 2 N s 92 -0.910665 4 C px 253 0.770736 10 N s 93 0.737035 4 C py Vector 352 Occ=0.000000D+00 E= 5.073050D+00 MO Center= -4.5D-01, 6.3D-01, 2.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.775464 7 C s 226 -1.519101 9 C s 334 -1.126697 13 C s 410 1.002914 18 H s 227 -0.891318 9 C px 145 -0.800283 6 C s 411 0.783222 18 H s 173 -0.670665 7 C px 97 -0.641296 4 C py 124 0.625139 5 C py Vector 353 Occ=0.000000D+00 E= 5.186985D+00 MO Center= 1.0D+00, 1.6D+00, 9.5D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.346425 6 C s 95 3.280372 4 C s 340 1.157331 13 C py 177 1.133711 7 C px 198 1.061050 8 O pz 179 -1.051217 7 C pz 311 -0.990243 12 O s 194 -0.851619 8 O pz 202 -0.830898 8 O pz 233 0.828396 9 C pz Vector 354 Occ=0.000000D+00 E= 5.205426D+00 MO Center= 6.3D-01, -1.5D+00, -1.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.467817 5 C s 226 -1.655561 9 C s 145 -1.508825 6 C s 14 1.477826 1 O s 124 -1.485210 5 C py 336 1.273363 13 C py 334 -1.202236 13 C s 68 -1.178486 3 O s 172 1.093720 7 C s 95 -1.052134 4 C s Vector 355 Occ=0.000000D+00 E= 5.220329D+00 MO Center= -3.2D-01, -5.5D-01, 1.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.175680 6 C s 95 2.893163 4 C s 231 1.095408 9 C px 9 0.981012 1 O pz 178 -0.839175 7 C py 5 -0.800031 1 O pz 233 0.769566 9 C pz 306 -0.677828 12 O pz 230 0.663410 9 C s 334 -0.658297 13 C s Vector 356 Occ=0.000000D+00 E= 5.226936D+00 MO Center= 3.0D-02, 2.1D-03, 3.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -1.131142 12 O s 232 -1.042217 9 C py 149 1.035035 6 C s 233 -1.035848 9 C pz 259 0.996321 10 N py 341 0.997607 13 C pz 95 -0.859351 4 C s 9 0.850634 1 O pz 257 0.826652 10 N s 306 0.728049 12 O pz Vector 357 Occ=0.000000D+00 E= 5.228650D+00 MO Center= 1.0D-01, 6.7D-02, 1.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.010912 9 C s 336 -1.662143 13 C py 95 -1.612994 4 C s 149 1.608723 6 C s 92 1.377608 4 C px 91 -1.350482 4 C s 253 -1.206742 10 N s 37 1.143674 2 N s 143 1.139522 6 C py 332 -1.100175 13 C py Vector 358 Occ=0.000000D+00 E= 5.239453D+00 MO Center= -1.1D+00, -1.4D+00, -4.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.307204 6 C s 95 2.197055 4 C s 68 1.488891 3 O s 226 -1.485978 9 C s 336 1.390862 13 C py 42 1.280288 2 N px 91 1.279627 4 C s 124 1.016193 5 C py 14 -0.930419 1 O s 63 0.923185 3 O pz Vector 359 Occ=0.000000D+00 E= 5.247962D+00 MO Center= -1.4D+00, -7.0D-01, -3.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.999186 6 C s 95 -3.606777 4 C s 68 -1.669090 3 O s 178 1.500553 7 C py 118 1.372637 5 C s 41 1.349241 2 N s 284 -1.333057 11 O s 177 -1.261730 7 C px 232 -1.142857 9 C py 123 -1.107664 5 C px Vector 360 Occ=0.000000D+00 E= 5.261515D+00 MO Center= -1.2D+00, 1.2D+00, 1.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.979158 3 O s 42 1.643695 2 N px 311 -1.144375 12 O s 14 -1.111440 1 O s 258 1.024065 10 N px 336 1.009865 13 C py 279 0.912650 11 O pz 41 -0.883159 2 N s 96 -0.841243 4 C px 284 0.835885 11 O s Vector 361 Occ=0.000000D+00 E= 5.267098D+00 MO Center= -1.3D-01, 1.9D+00, 8.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 2.938966 12 O s 260 -1.794587 10 N pz 259 -1.765342 10 N py 149 -1.707108 6 C s 253 1.526512 10 N s 284 -1.517992 11 O s 226 -1.470872 9 C s 95 1.398230 4 C s 227 1.279060 9 C px 91 1.269106 4 C s Vector 362 Occ=0.000000D+00 E= 5.284128D+00 MO Center= 3.3D-01, -2.1D+00, -3.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.548028 6 C s 95 -4.809485 4 C s 14 3.448489 1 O s 43 2.964197 2 N py 68 -2.439968 3 O s 123 -2.199649 5 C px 42 -1.862453 2 N px 177 -1.758875 7 C px 232 -1.563300 9 C py 97 -1.543496 4 C py Vector 363 Occ=0.000000D+00 E= 5.317219D+00 MO Center= -6.9D-01, -1.4D+00, -5.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.511438 6 C s 95 -3.742631 4 C s 41 -2.885880 2 N s 37 1.734559 2 N s 380 -1.651514 15 H s 104 -1.636692 4 C d -2 68 1.544087 3 O s 177 -1.462071 7 C px 226 1.438671 9 C s 96 -1.283728 4 C px Vector 364 Occ=0.000000D+00 E= 5.337355D+00 MO Center= -6.3D-01, 1.1D+00, 2.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 3.290511 11 O s 258 2.443932 10 N px 257 -2.372765 10 N s 340 1.813067 13 C py 118 1.353843 5 C s 226 -1.350661 9 C s 68 -1.221650 3 O s 336 -1.156681 13 C py 93 -1.088128 4 C py 42 -1.056994 2 N px Vector 365 Occ=0.000000D+00 E= 5.343572D+00 MO Center= -5.7D-01, 3.6D-01, 5.7D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.613763 4 C s 149 -4.202426 6 C s 284 3.767566 11 O s 257 -2.993343 10 N s 340 2.909803 13 C py 258 2.654237 10 N px 91 2.594493 4 C s 226 2.389777 9 C s 172 -2.209514 7 C s 118 -2.156958 5 C s Vector 366 Occ=0.000000D+00 E= 5.389418D+00 MO Center= 1.0D-01, -3.0D-01, 5.4D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 2.137712 10 N s 143 1.924153 6 C py 115 1.800765 5 C px 88 1.581526 4 C px 169 -1.558393 7 C px 223 -1.551163 9 C px 41 -1.542190 2 N s 173 -1.268716 7 C px 227 -1.185008 9 C px 119 1.156456 5 C px Vector 367 Occ=0.000000D+00 E= 5.411591D+00 MO Center= -8.7D-01, 1.9D-01, -1.4D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -2.810976 3 O s 41 2.623557 2 N s 42 -2.115188 2 N px 336 -2.113507 13 C py 340 2.075289 13 C py 339 1.489530 13 C px 91 -1.433192 4 C s 358 -1.272100 14 O px 93 -1.184577 4 C py 412 1.151666 18 H s Vector 368 Occ=0.000000D+00 E= 5.652779D+00 MO Center= -6.3D-01, 3.4D-01, 1.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.004389 13 C s 41 -2.456681 2 N s 95 2.346445 4 C s 257 -2.291597 10 N s 149 -2.028731 6 C s 228 1.939723 9 C py 93 -1.770683 4 C py 255 1.501004 10 N py 50 -1.460444 2 N d -2 232 1.388332 9 C py Vector 369 Occ=0.000000D+00 E= 5.675134D+00 MO Center= -7.9D-01, 5.1D-01, -1.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.446916 10 N s 149 -2.254000 6 C s 172 -1.957852 7 C s 311 -1.863923 12 O s 231 1.733447 9 C px 95 1.712731 4 C s 227 1.605627 9 C px 173 1.575647 7 C px 226 1.440239 9 C s 334 -1.401356 13 C s Vector 370 Occ=0.000000D+00 E= 5.690800D+00 MO Center= -5.5D-01, -3.3D-01, -6.0D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.167825 2 N s 93 2.003266 4 C py 172 1.905397 7 C s 39 1.819989 2 N py 255 1.548884 10 N py 50 1.436417 2 N d -2 149 -1.439378 6 C s 97 1.351041 4 C py 239 -1.353309 9 C d -2 95 1.316715 4 C s Vector 371 Occ=0.000000D+00 E= 5.728443D+00 MO Center= -8.4D-01, 2.4D-01, -1.1D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.580479 9 C s 118 -1.780322 5 C s 334 -1.707270 13 C s 257 -1.661445 10 N s 91 1.575057 4 C s 361 -1.520672 14 O s 365 1.467919 14 O s 341 1.435310 13 C pz 360 -1.396010 14 O pz 41 1.289388 2 N s Vector 372 Occ=0.000000D+00 E= 5.750020D+00 MO Center= -4.7D-01, -8.5D-01, -1.9D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.072849 13 C s 54 2.139064 2 N d 2 311 -1.839463 12 O s 226 1.823291 9 C s 108 1.786301 4 C d 2 14 -1.702522 1 O s 257 1.625235 10 N s 104 1.477942 4 C d -2 172 -1.344849 7 C s 173 1.267434 7 C px Vector 373 Occ=0.000000D+00 E= 5.835217D+00 MO Center= 1.6D+00, 1.4D+00, 9.8D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.035224 6 C s 95 3.962045 4 C s 199 -3.714718 8 O s 257 -2.986307 10 N s 232 2.373957 9 C py 178 -1.885708 7 C py 334 -1.894270 13 C s 91 1.745833 4 C s 172 1.741639 7 C s 174 1.676227 7 C py Vector 374 Occ=0.000000D+00 E= 6.198705D+00 MO Center= -8.4D-01, -5.8D-02, -1.3D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.078411 4 C s 95 -3.178465 4 C s 149 3.112629 6 C s 336 2.738755 13 C py 37 -1.900862 2 N s 420 -1.696224 19 H s 359 1.442050 14 O py 257 1.322186 10 N s 340 -1.300220 13 C py 253 -1.207998 10 N s Vector 375 Occ=0.000000D+00 E= 6.216043D+00 MO Center= -7.1D-01, 8.6D-01, -1.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.205083 9 C s 334 -2.575499 13 C s 95 -2.536775 4 C s 41 2.506449 2 N s 253 -2.486778 10 N s 149 2.388102 6 C s 257 2.224410 10 N s 336 -2.221752 13 C py 280 2.023812 11 O s 227 -1.778410 9 C px Vector 376 Occ=0.000000D+00 E= 6.246564D+00 MO Center= -8.5D-01, -6.8D-01, -2.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 2.822771 2 N s 149 -2.651429 6 C s 95 2.576683 4 C s 41 -2.386947 2 N s 253 -2.363039 10 N s 91 -2.172356 4 C s 226 2.037422 9 C s 64 -1.841352 3 O s 10 -1.758527 1 O s 257 1.717081 10 N s Vector 377 Occ=0.000000D+00 E= 6.347391D+00 MO Center= 2.0D+00, 1.5D+00, 1.1D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.666014 6 C s 95 -2.260728 4 C s 196 1.951998 8 O px 185 1.825500 7 C d -2 162 -1.595107 6 C d 2 390 1.500704 16 H s 227 1.327213 9 C px 172 -1.292728 7 C s 177 -1.192224 7 C px 170 1.137195 7 C py Vector 378 Occ=0.000000D+00 E= 6.506803D+00 MO Center= -7.5D-01, 1.9D+00, 6.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 3.256712 12 O s 280 -2.632079 11 O s 311 -2.444433 12 O s 227 2.203444 9 C px 284 1.861143 11 O s 172 -1.799352 7 C s 334 1.685150 13 C s 254 -1.625468 10 N px 258 1.507338 10 N px 250 -1.486728 10 N px Vector 379 Occ=0.000000D+00 E= 6.520760D+00 MO Center= -9.5D-01, -2.2D+00, -6.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -3.125049 3 O s 10 2.937075 1 O s 334 2.943351 13 C s 118 -2.198068 5 C s 38 -2.059993 2 N px 92 1.989960 4 C px 14 -1.967398 1 O s 68 1.933362 3 O s 34 -1.859606 2 N px 93 -1.517938 4 C py Vector 380 Occ=0.000000D+00 E= 6.930770D+00 MO Center= -3.9D-01, -3.4D+00, -8.0D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.868678 1 O d 1 41 -0.495728 2 N s 149 -0.452609 6 C s 26 -0.427392 1 O d 1 20 -0.421986 1 O d 0 95 0.370924 4 C s 73 0.367032 3 O d -1 91 0.363515 4 C s 19 -0.317161 1 O d -1 337 0.276825 13 C pz Vector 381 Occ=0.000000D+00 E= 6.941986D+00 MO Center= -2.9D-01, 2.9D+00, 1.3D+00, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 318 0.719732 12 O d 1 334 -0.706381 13 C s 257 0.614875 10 N s 319 0.584853 12 O d 2 149 -0.507098 6 C s 228 -0.430623 9 C py 316 0.400548 12 O d -1 254 0.370985 10 N px 323 -0.355865 12 O d 1 315 0.351758 12 O d -2 Vector 382 Occ=0.000000D+00 E= 6.961045D+00 MO Center= -1.7D+00, -2.5D+00, -8.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.558777 6 C s 95 -1.116444 4 C s 73 -0.997669 3 O d -1 92 0.805468 4 C px 336 -0.770744 13 C py 226 0.638668 9 C s 118 -0.631678 5 C s 231 -0.605049 9 C px 257 -0.597104 10 N s 78 0.515361 3 O d -1 Vector 383 Occ=0.000000D+00 E= 6.990544D+00 MO Center= -1.5D+00, 2.1D+00, 2.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.992197 6 C s 95 -0.809731 4 C s 340 -0.787399 13 C py 290 0.655587 11 O d 0 365 -0.551949 14 O s 289 0.519003 11 O d -1 97 0.500080 4 C py 421 0.494566 19 H s 118 -0.480439 5 C s 124 -0.440382 5 C py Vector 384 Occ=0.000000D+00 E= 7.020574D+00 MO Center= -8.9D-01, -1.0D+00, -2.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.412532 13 C s 41 -1.093664 2 N s 257 -1.000521 10 N s 93 -0.780652 4 C py 226 0.764766 9 C s 118 -0.722203 5 C s 380 0.604684 15 H s 74 -0.547914 3 O d 0 232 0.547860 9 C py 172 -0.542042 7 C s Vector 385 Occ=0.000000D+00 E= 7.024313D+00 MO Center= 2.9D-02, 1.0D+00, 7.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.699917 7 C s 227 -1.234529 9 C px 257 1.123099 10 N s 336 -1.071309 13 C py 280 1.005602 11 O s 229 -0.926419 9 C pz 254 0.909650 10 N px 228 -0.823387 9 C py 41 -0.804032 2 N s 93 -0.732104 4 C py Vector 386 Occ=0.000000D+00 E= 7.047354D+00 MO Center= 1.6D+00, 1.3D+00, 9.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 0.723177 13 C s 210 0.701954 8 O d 1 118 -0.607312 5 C s 208 0.599929 8 O d -1 38 -0.559848 2 N px 64 -0.548522 3 O s 311 0.486445 12 O s 226 -0.449436 9 C s 215 -0.441917 8 O d 1 211 0.427445 8 O d 2 Vector 387 Occ=0.000000D+00 E= 7.055178D+00 MO Center= -7.3D-01, -1.9D+00, -5.9D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.408913 5 C s 172 1.661876 7 C s 145 -1.536773 6 C s 227 -1.538861 9 C px 10 -1.292960 1 O s 91 -1.267923 4 C s 38 1.232402 2 N px 64 1.200277 3 O s 336 -1.134266 13 C py 334 -1.101750 13 C s Vector 388 Occ=0.000000D+00 E= 7.086249D+00 MO Center= -1.3D+00, 1.8D+00, 6.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 2.960119 13 C py 226 -2.107473 9 C s 93 1.798330 4 C py 172 1.404029 7 C s 92 -1.209366 4 C px 91 1.189297 4 C s 307 -1.126428 12 O s 118 1.097828 5 C s 228 1.005845 9 C py 284 -0.910867 11 O s Vector 389 Occ=0.000000D+00 E= 7.108274D+00 MO Center= 1.6D+00, 1.9D+00, 1.2D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.976386 6 C s 95 -0.853361 4 C s 172 0.750926 7 C s 118 0.698568 5 C s 209 -0.700222 8 O d 0 334 -0.646471 13 C s 208 -0.544616 8 O d -1 93 0.497759 4 C py 214 0.478550 8 O d 0 92 -0.447320 4 C px Vector 390 Occ=0.000000D+00 E= 7.119054D+00 MO Center= -8.7D-01, -1.5D+00, -4.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 -0.707126 13 C py 19 0.683550 1 O d -1 226 0.630476 9 C s 75 0.554895 3 O d 1 91 -0.550554 4 C s 337 -0.507718 13 C pz 93 -0.504003 4 C py 334 0.501193 13 C s 24 -0.482458 1 O d -1 361 -0.416153 14 O s Vector 391 Occ=0.000000D+00 E= 7.121881D+00 MO Center= -9.4D-01, 9.8D-01, 2.6D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -1.279801 6 C s 95 1.173334 4 C s 172 -0.908932 7 C s 226 0.635088 9 C s 227 0.599968 9 C px 118 -0.511880 5 C s 291 0.502670 11 O d 1 173 0.472471 7 C px 178 -0.451439 7 C py 232 0.452049 9 C py Vector 392 Occ=0.000000D+00 E= 7.153302D+00 MO Center= -8.1D-01, 1.5D+00, 2.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 0.950265 9 C s 317 -0.629094 12 O d 0 172 -0.579269 7 C s 149 0.562259 6 C s 95 -0.521977 4 C s 227 0.458428 9 C px 290 0.443395 11 O d 0 322 0.438370 12 O d 0 373 -0.435227 14 O d 2 173 0.420689 7 C px Vector 393 Occ=0.000000D+00 E= 7.159700D+00 MO Center= -1.1D+00, -2.2D+00, -7.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.415877 5 C s 92 -1.203332 4 C px 334 -1.095977 13 C s 93 0.893870 4 C py 149 0.895925 6 C s 95 -0.887936 4 C s 119 -0.800054 5 C px 75 -0.726720 3 O d 1 336 0.704489 13 C py 145 -0.609386 6 C s Vector 394 Occ=0.000000D+00 E= 7.171592D+00 MO Center= -1.0D+00, 8.5D-01, -7.7D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.283166 13 C s 92 1.679184 4 C px 118 -1.579047 5 C s 172 -1.585382 7 C s 149 -1.500802 6 C s 227 1.365691 9 C px 95 1.286711 4 C s 337 0.943216 13 C pz 119 0.844967 5 C px 228 0.790966 9 C py Vector 395 Occ=0.000000D+00 E= 7.237683D+00 MO Center= -1.1D+00, 2.4D-01, -2.6D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 0.894472 9 C px 254 -0.587269 10 N px 256 -0.583538 10 N pz 38 0.561427 2 N px 255 -0.555185 10 N py 39 -0.551417 2 N py 307 0.535987 12 O s 72 -0.501609 3 O d -2 172 -0.501221 7 C s 173 0.445580 7 C px Vector 396 Occ=0.000000D+00 E= 7.256124D+00 MO Center= -1.0D+00, -2.6D-01, -2.1D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.173910 5 C s 172 1.082688 7 C s 145 -1.041603 6 C s 91 -0.832864 4 C s 68 -0.678521 3 O s 226 -0.647561 9 C s 149 0.642122 6 C s 95 -0.600632 4 C s 146 0.599585 6 C px 72 0.591189 3 O d -2 Vector 397 Occ=0.000000D+00 E= 7.289512D+00 MO Center= -1.6D-01, -2.7D-01, -8.7D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.362125 7 C s 226 -2.249885 9 C s 336 1.783246 13 C py 118 1.371320 5 C s 145 -1.372136 6 C s 199 -1.307996 8 O s 228 1.151705 9 C py 92 -1.057217 4 C px 257 1.059340 10 N s 335 1.002654 13 C px Vector 398 Occ=0.000000D+00 E= 7.309925D+00 MO Center= 1.2D+00, 1.2D+00, 6.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.591420 7 C s 199 -3.075963 8 O s 145 -2.561956 6 C s 149 1.835732 6 C s 201 1.622542 8 O py 203 -1.424197 8 O s 400 1.233243 17 H s 95 -1.222456 4 C s 178 1.142640 7 C py 336 -0.839808 13 C py Vector 399 Occ=0.000000D+00 E= 7.340551D+00 MO Center= -3.9D-01, 1.6D+00, -1.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.245662 9 C s 172 -1.787871 7 C s 365 -1.519859 14 O s 257 -1.469499 10 N s 199 1.461437 8 O s 361 -1.397362 14 O s 255 1.251970 10 N py 254 -1.117427 10 N px 228 0.961913 9 C py 203 0.919198 8 O s Vector 400 Occ=0.000000D+00 E= 7.377038D+00 MO Center= -9.6D-01, -9.2D-01, -7.7D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.881642 4 C s 41 -2.256611 2 N s 37 -1.798755 2 N s 149 -1.765187 6 C s 95 1.704400 4 C s 39 -1.593375 2 N py 253 -1.475911 10 N s 92 -1.350490 4 C px 336 1.346067 13 C py 172 -1.186027 7 C s Vector 401 Occ=0.000000D+00 E= 7.388693D+00 MO Center= -9.4D-01, 1.4D-01, -1.1D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -2.059640 9 C s 91 2.000490 4 C s 361 -1.945335 14 O s 334 1.786314 13 C s 365 -1.695070 14 O s 257 1.592647 10 N s 336 1.595589 13 C py 149 1.582239 6 C s 95 -1.181916 4 C s 253 1.111955 10 N s Vector 402 Occ=0.000000D+00 E= 7.414141D+00 MO Center= -1.1D+00, 6.7D-01, -9.3D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -2.545060 10 N s 253 -2.505530 10 N s 226 2.472500 9 C s 284 2.133457 11 O s 91 -1.994356 4 C s 336 -1.798434 13 C py 41 1.690285 2 N s 227 -1.427867 9 C px 68 -1.393827 3 O s 37 1.174096 2 N s Vector 403 Occ=0.000000D+00 E= 7.442547D+00 MO Center= 6.3D-01, 2.2D+00, 1.1D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 2.946892 10 N s 311 -2.779356 12 O s 307 -1.982354 12 O s 255 1.284316 10 N py 258 1.236689 10 N px 37 -1.098805 2 N s 309 1.043782 12 O py 284 1.012791 11 O s 260 0.997251 10 N pz 200 -0.977792 8 O px Vector 404 Occ=0.000000D+00 E= 7.460802D+00 MO Center= -7.7D-01, -2.8D+00, -7.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 5.440706 2 N s 149 2.339080 6 C s 10 -2.316866 1 O s 14 -2.048571 1 O s 95 -2.044815 4 C s 91 -1.716279 4 C s 64 -1.612718 3 O s 12 -1.479075 1 O py 65 -1.143392 3 O px 119 -1.129078 5 C px Vector 405 Occ=0.000000D+00 E= 7.482592D+00 MO Center= -1.4D+00, -5.5D-01, -4.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.074579 1 O s 68 -3.029874 3 O s 284 2.311645 11 O s 38 -2.298029 2 N px 92 2.224639 4 C px 42 -2.147374 2 N px 311 -1.861550 12 O s 64 -1.844372 3 O s 254 1.764559 10 N px 280 1.768520 11 O s Vector 406 Occ=0.000000D+00 E= 7.496925D+00 MO Center= 3.2D-02, 1.3D+00, 7.2D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 3.179766 12 O s 172 -2.672349 7 C s 284 -2.381604 11 O s 334 2.370871 13 C s 118 -2.293042 5 C s 68 -2.220497 3 O s 254 -2.226351 10 N px 307 2.039396 12 O s 227 1.952717 9 C px 256 -1.719227 10 N pz Vector 407 Occ=0.000000D+00 E= 7.510807D+00 MO Center= -2.3D-01, 9.5D-01, 3.5D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 3.902558 10 N s 14 2.781671 1 O s 68 -2.435586 3 O s 95 2.378679 4 C s 149 -2.280168 6 C s 42 -2.056245 2 N px 38 -2.014056 2 N px 92 1.984974 4 C px 172 -1.943692 7 C s 280 -1.893501 11 O s Vector 408 Occ=0.000000D+00 E= 7.652390D+00 MO Center= 2.1D+00, 1.9D+00, 1.2D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.843218 6 C s 95 2.771034 4 C s 145 2.386866 6 C s 174 2.336825 7 C py 200 2.297478 8 O px 400 -2.276078 17 H s 334 -1.857115 13 C s 203 -1.694118 8 O s 177 1.574882 7 C px 253 1.537078 10 N s Vector 409 Occ=0.000000D+00 E= 7.715154D+00 MO Center= -8.0D-01, 4.1D-01, -1.7D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 2.258297 14 O s 420 2.144396 19 H s 334 -1.811433 13 C s 363 -1.578782 14 O py 340 -1.298986 13 C py 149 -1.228957 6 C s 232 1.174652 9 C py 362 1.055281 14 O px 231 1.014066 9 C px 364 0.993563 14 O pz Vector 410 Occ=0.000000D+00 E= 2.397801D+01 MO Center= 1.0D+00, -4.4D-01, 1.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.747727 4 C s 149 -1.554560 6 C s 334 -1.098368 13 C s 137 1.092839 6 C s 110 1.073892 5 C s 136 -1.001756 6 C s 109 -0.983265 5 C s 83 0.963568 4 C s 82 -0.882287 4 C s 164 0.880506 7 C s Vector 411 Occ=0.000000D+00 E= 2.421150D+01 MO Center= -1.1D-01, -1.7D-01, -1.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.921368 13 C s 326 1.637175 13 C s 325 -1.485056 13 C s 149 -1.099425 6 C s 95 1.015264 4 C s 83 -0.997341 4 C s 93 -0.931220 4 C py 82 0.905552 4 C s 218 -0.895273 9 C s 217 0.812763 9 C s Vector 412 Occ=0.000000D+00 E= 2.429006D+01 MO Center= 9.0D-01, 1.8D-01, 3.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 164 1.545471 7 C s 163 -1.393954 7 C s 218 1.043477 9 C s 83 -0.977515 4 C s 217 -0.942724 9 C s 82 0.883740 4 C s 168 -0.821513 7 C s 95 0.804165 4 C s 257 -0.760691 10 N s 149 -0.749277 6 C s Vector 413 Occ=0.000000D+00 E= 2.430305D+01 MO Center= 9.3D-01, 3.0D-01, 3.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 -1.300045 9 C s 164 1.246914 7 C s 217 1.176248 9 C s 163 -1.125933 7 C s 137 -1.050390 6 C s 136 0.951718 6 C s 83 0.825835 4 C s 82 -0.746641 4 C s 227 -0.708994 9 C px 172 0.618555 7 C s Vector 414 Occ=0.000000D+00 E= 2.433971D+01 MO Center= 1.2D+00, -1.1D+00, 2.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 1.688478 5 C s 109 -1.526378 5 C s 137 -1.089457 6 C s 136 0.985667 6 C s 83 -0.878029 4 C s 82 0.794268 4 C s 149 0.746230 6 C s 114 -0.742058 5 C s 120 0.627670 5 C py 95 -0.562850 4 C s Vector 415 Occ=0.000000D+00 E= 2.453669D+01 MO Center= 3.2D-01, -2.1D-01, -4.0D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 326 1.428229 13 C s 325 -1.277838 13 C s 149 1.185866 6 C s 95 -1.043553 4 C s 137 -0.953291 6 C s 118 -0.904199 5 C s 218 0.870977 9 C s 83 0.861015 4 C s 136 0.853723 6 C s 330 -0.811967 13 C s Vector 416 Occ=0.000000D+00 E= 3.583873D+01 MO Center= -6.6D-01, 2.1D-01, 1.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 245 -1.758933 10 N s 244 1.642624 10 N s 29 -1.487569 2 N s 28 1.389330 2 N s 149 0.966850 6 C s 95 -0.792118 4 C s 257 -0.790622 10 N s 227 -0.657201 9 C px 226 0.499309 9 C s 228 0.501773 9 C py Vector 417 Occ=0.000000D+00 E= 3.585533D+01 MO Center= -6.8D-01, -5.6D-01, -1.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 -1.759771 2 N s 28 1.642746 2 N s 245 1.488613 10 N s 244 -1.389493 10 N s 41 -0.883095 2 N s 257 0.740761 10 N s 93 -0.701248 4 C py 118 0.695536 5 C s 228 -0.663795 9 C py 172 -0.620977 7 C s Vector 418 Occ=0.000000D+00 E= 5.024117D+01 MO Center= -1.0D+00, 4.2D-01, 5.4D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.642481 10 N s 272 1.320682 11 O s 41 1.312247 2 N s 271 -1.264938 11 O s 299 1.166624 12 O s 298 -1.117409 12 O s 56 1.085659 3 O s 55 -1.039845 3 O s 2 0.946473 1 O s 1 -0.906613 1 O s Vector 419 Occ=0.000000D+00 E= 5.025474D+01 MO Center= -8.4D-01, -7.9D-01, -1.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.548724 2 N s 2 1.324568 1 O s 257 -1.330844 10 N s 1 -1.268369 1 O s 56 1.259338 3 O s 55 -1.205801 3 O s 299 -1.077736 12 O s 298 1.031931 12 O s 272 -0.918734 11 O s 271 0.879674 11 O s Vector 420 Occ=0.000000D+00 E= 5.027199D+01 MO Center= 1.7D+00, 1.8D+00, 1.1D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 -2.193289 8 O s 190 2.096186 8 O s 199 -1.012505 8 O s 174 0.752091 7 C py 145 0.746103 6 C s 173 0.728572 7 C px 118 -0.719810 5 C s 272 -0.696727 11 O s 271 0.666818 11 O s 334 -0.597541 13 C s Vector 421 Occ=0.000000D+00 E= 5.033663D+01 MO Center= -7.6D-01, 4.8D-01, -1.6D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 353 -2.261022 14 O s 352 2.161328 14 O s 361 -0.953947 14 O s 334 0.481362 13 C s 337 -0.431570 13 C pz 357 0.397585 14 O s 272 -0.365300 11 O s 364 -0.358426 14 O pz 271 0.349078 11 O s 191 -0.338616 8 O s Vector 422 Occ=0.000000D+00 E= 5.036120D+01 MO Center= -1.0D+00, -1.3D+00, -3.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.442248 3 O s 55 -1.377450 3 O s 2 -1.360251 1 O s 1 1.299246 1 O s 272 -0.899670 11 O s 299 0.865585 12 O s 271 0.859241 11 O s 298 -0.826707 12 O s 64 0.616091 3 O s 92 -0.594690 4 C px Vector 423 Occ=0.000000D+00 E= 5.036775D+01 MO Center= -6.8D-01, 1.0D+00, 4.4D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 299 -1.459090 12 O s 298 1.393351 12 O s 272 1.227921 11 O s 271 -1.172565 11 O s 2 -0.953625 1 O s 1 0.910726 1 O s 334 -0.848425 13 C s 56 0.818947 3 O s 55 -0.782036 3 O s 307 -0.604018 12 O s center of mass -------------- x = -0.04271776 y = 0.01894455 z = 0.00189821 moments of inertia (a.u.) ------------------ 3483.061698778292 -193.230355891058 -434.145221189465 -193.230355891058 1805.109217753420 -874.690420965355 -434.145221189465 -874.690420965355 4105.052936180058 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -52.000000 -52.000000 103.000000 1 1 0 0 2.064153 0.879691 0.879691 0.304771 1 0 1 0 0.225095 -0.640271 -0.640271 1.505638 1 0 0 1 0.612344 0.118800 0.118800 0.374744 2 2 0 0 -62.817323 -358.910513 -358.910513 655.003704 2 1 1 0 -1.864031 -46.634644 -46.634644 91.405256 2 1 0 1 -0.023568 -115.957332 -115.957332 231.891096 2 0 2 0 -94.761112 -779.033213 -779.033213 1463.305315 2 0 1 1 -11.328318 -224.542799 -224.542799 437.757279 2 0 0 2 -67.560385 -186.464117 -186.464117 305.367848 Line search: step= 1.00 grad=-6.2D-04 hess= 3.1D-04 energy= -791.766999 mode=accept new step= 1.00 predicted energy= -791.766999 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 -------- 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 -0.14316992 -3.58663807 -0.78559843 2 N 7.0000 -0.72266061 -2.49424420 -0.70427882 3 O 8.0000 -1.93500476 -2.37723551 -0.89392480 4 C 6.0000 0.01538005 -1.34661019 -0.36723574 5 C 6.0000 1.34157508 -1.47341662 -0.04880941 6 C 6.0000 2.07755787 -0.39302146 0.41995383 7 C 6.0000 1.44174305 0.82448133 0.70151945 8 O 8.0000 2.16937240 1.82094601 1.25715846 9 C 6.0000 0.09393911 0.99392516 0.39603653 10 N 7.0000 -0.62357005 2.14635738 0.71304256 11 O 8.0000 -1.75914107 2.26150183 0.20677200 12 O 8.0000 -0.15602568 3.01221656 1.45528481 13 C 6.0000 -0.66842585 -0.02703221 -0.40302675 14 O 8.0000 -0.81853630 0.39369710 -1.77127355 15 H 1.0000 1.79728069 -2.44948452 -0.15674949 16 H 1.0000 3.14020398 -0.48818101 0.61469338 17 H 1.0000 3.03974523 1.46065015 1.42987088 18 H 1.0000 -1.66988821 -0.11894593 0.02152489 19 H 1.0000 -1.39302229 1.16205864 -1.71035524 Atomic Mass ----------- O 15.994910 N 14.003070 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 928.9311130483 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.3047710919 1.5056375680 0.3747440778 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 27 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 27 5s4p2d O 6-311++G(2d,2p) 11 27 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 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: 428 number of shells: 184 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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: 911 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 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.08804E-06 Largest S eigenvalue : 8.84733E-06 !! The overlap matrix has 5 vectors deemed linearly dependent with eigenvalues: 1.09D-06 1.86D-06 2.25D-06 7.54D-06 8.85D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Time after variat. SCF: 1116.8 Time prior to 1st pass: 1116.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62248746 Stack Space remaining (MW): 62.26 62256420 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -791.7669989299 -1.72D+03 1.15D-06 4.55D-08 1124.2 d= 0,ls=0.0,diis 2 -791.7669989168 1.31D-08 7.36D-07 2.08D-07 1132.2 Total DFT energy = -791.766998916818 One electron energy = -2944.419042504252 Coulomb energy = 1322.913095308838 Exchange-Corr. energy = -99.192164769670 Nuclear repulsion energy = 928.931113048266 Numeric. integr. density = 103.999994159478 Total iterative time = 15.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.913777D+01 MO Center= 2.2D+00, 1.8D+00, 1.3D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.551689 8 O s 191 0.469513 8 O s Vector 2 Occ=2.000000D+00 E=-1.907754D+01 MO Center= -1.8D+00, 2.3D+00, 2.1D-01, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.551628 11 O s 272 0.469544 11 O s Vector 3 Occ=2.000000D+00 E=-1.907734D+01 MO Center= -1.9D+00, -2.4D+00, -8.9D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.551667 3 O s 56 0.469579 3 O s 41 -0.026288 2 N s Vector 4 Occ=2.000000D+00 E=-1.907660D+01 MO Center= -1.6D-01, 3.0D+00, 1.5D+00, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.551628 12 O s 299 0.469543 12 O s 257 -0.029971 10 N s Vector 5 Occ=2.000000D+00 E=-1.907355D+01 MO Center= -1.4D-01, -3.6D+00, -7.9D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.551673 1 O s 2 0.469579 1 O s 41 -0.026392 2 N s Vector 6 Occ=2.000000D+00 E=-1.906501D+01 MO Center= -8.2D-01, 3.9D-01, -1.8D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 0.551692 14 O s 353 0.469535 14 O s Vector 7 Occ=2.000000D+00 E=-1.446610D+01 MO Center= -6.2D-01, 2.1D+00, 7.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 0.557911 10 N s 245 0.465536 10 N s Vector 8 Occ=2.000000D+00 E=-1.446326D+01 MO Center= -7.2D-01, -2.5D+00, -7.0D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.557910 2 N s 29 0.465538 2 N s Vector 9 Occ=2.000000D+00 E=-1.019174D+01 MO Center= 1.4D+00, 8.2D-01, 7.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.563379 7 C s 164 0.463074 7 C s 95 -0.027747 4 C s 149 0.025748 6 C s Vector 10 Occ=2.000000D+00 E=-1.015518D+01 MO Center= -6.7D-01, -2.7D-02, -4.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 0.563477 13 C s 326 0.462995 13 C s Vector 11 Occ=2.000000D+00 E=-1.012888D+01 MO Center= 9.4D-02, 9.9D-01, 4.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 0.563284 9 C s 218 0.463047 9 C s Vector 12 Occ=2.000000D+00 E=-1.012408D+01 MO Center= 4.9D-02, -1.3D+00, -3.6D-01, r^2= 7.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 0.556106 4 C s 83 0.457208 4 C s 109 0.089428 5 C s 110 0.073655 5 C s Vector 13 Occ=2.000000D+00 E=-1.012180D+01 MO Center= 1.3D+00, -1.5D+00, -5.7D-02, r^2= 7.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 0.556027 5 C s 110 0.457173 5 C s 82 -0.089570 4 C s 83 -0.073538 4 C s Vector 14 Occ=2.000000D+00 E=-1.010269D+01 MO Center= 2.1D+00, -3.9D-01, 4.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 0.563173 6 C s 137 0.463039 6 C s 149 0.028363 6 C s 95 -0.026463 4 C s Vector 15 Occ=2.000000D+00 E=-1.105759D+00 MO Center= -7.6D-01, 2.2D+00, 7.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.395743 10 N s 303 0.260329 12 O s 276 0.248191 11 O s 257 0.212311 10 N s 307 0.199842 12 O s 280 0.186548 11 O s 253 0.160796 10 N s 245 -0.141652 10 N s 311 -0.105148 12 O s 284 -0.093384 11 O s Vector 16 Occ=2.000000D+00 E=-1.104932D+00 MO Center= -8.8D-01, -2.5D+00, -7.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.396595 2 N s 60 0.261860 3 O s 6 0.250082 1 O s 41 0.213953 2 N s 64 0.196500 3 O s 10 0.191348 1 O s 37 0.152525 2 N s 29 -0.141833 2 N s 14 -0.102341 1 O s 68 -0.096372 3 O s Vector 17 Occ=2.000000D+00 E=-1.001823D+00 MO Center= 2.1D+00, 1.6D+00, 1.2D+00, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 0.502660 8 O s 199 0.421730 8 O s 191 -0.176528 8 O s 168 0.173269 7 C s 190 -0.109697 8 O s 399 0.089152 17 H s 173 -0.086511 7 C px 226 -0.082588 9 C s 197 -0.079364 8 O py 174 -0.078346 7 C py Vector 18 Occ=2.000000D+00 E=-9.275355D-01 MO Center= -8.2D-01, 1.1D+00, -1.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 357 0.283625 14 O s 303 -0.268440 12 O s 276 0.250746 11 O s 361 0.240091 14 O s 307 -0.230350 12 O s 280 0.219753 11 O s 6 -0.131667 1 O s 330 0.116944 13 C s 60 0.111812 3 O s 10 -0.111134 1 O s Vector 19 Occ=2.000000D+00 E=-9.227724D-01 MO Center= -8.9D-01, -1.9D+00, -5.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.329686 1 O s 60 -0.324008 3 O s 10 0.288335 1 O s 64 -0.282117 3 O s 34 0.158449 2 N px 276 0.147388 11 O s 303 -0.145992 12 O s 280 0.130452 11 O s 307 -0.126775 12 O s 2 -0.115749 1 O s Vector 20 Occ=2.000000D+00 E=-9.131529D-01 MO Center= -8.8D-01, 8.6D-01, -8.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 357 0.404964 14 O s 361 0.343996 14 O s 276 -0.215224 11 O s 280 -0.188207 11 O s 303 0.182436 12 O s 307 0.161819 12 O s 353 -0.142432 14 O s 330 0.134348 13 C s 284 0.095224 11 O s 60 -0.093155 3 O s Vector 21 Occ=2.000000D+00 E=-7.693027D-01 MO Center= 5.4D-01, -3.0D-01, 3.7D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.218706 4 C s 114 0.211632 5 C s 222 0.195776 9 C s 95 0.188073 4 C s 141 0.175393 6 C s 168 0.164369 7 C s 41 -0.162036 2 N s 149 -0.162485 6 C s 91 0.152322 4 C s 226 0.145005 9 C s Vector 22 Occ=2.000000D+00 E=-7.179680D-01 MO Center= -1.9D-02, 1.6D-01, 1.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 222 0.266371 9 C s 257 -0.248638 10 N s 87 -0.215153 4 C s 41 0.175653 2 N s 114 -0.151461 5 C s 226 0.145276 9 C s 253 0.143681 10 N s 276 -0.127768 11 O s 280 -0.127750 11 O s 251 -0.123972 10 N py Vector 23 Occ=2.000000D+00 E=-6.785582D-01 MO Center= 6.9D-01, -4.8D-01, 9.4D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.280945 6 C s 145 0.158999 6 C s 87 -0.156715 4 C s 168 0.150911 7 C s 41 0.146637 2 N s 37 -0.136052 2 N s 114 0.131924 5 C s 33 -0.116111 2 N s 60 0.112749 3 O s 137 -0.111626 6 C s Vector 24 Occ=2.000000D+00 E=-5.919626D-01 MO Center= 4.4D-01, 3.9D-01, 2.6D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 0.239914 5 C s 168 -0.208422 7 C s 249 0.196573 10 N s 253 0.190164 10 N s 330 -0.179803 13 C s 118 0.153559 5 C s 280 -0.141874 11 O s 276 -0.138990 11 O s 307 -0.133626 12 O s 172 -0.127755 7 C s Vector 25 Occ=2.000000D+00 E=-5.870216D-01 MO Center= 7.5D-02, -3.9D-01, -1.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.266735 13 C s 168 -0.198655 7 C s 37 -0.195139 2 N s 33 -0.193378 2 N s 334 0.157927 13 C s 10 0.147180 1 O s 172 -0.145383 7 C s 6 0.140652 1 O s 64 0.126874 3 O s 89 0.126778 4 C py Vector 26 Occ=2.000000D+00 E=-5.297797D-01 MO Center= 1.2D+00, -6.9D-02, 3.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.227820 6 C s 149 -0.210899 6 C s 145 0.207959 6 C s 95 0.193905 4 C s 114 -0.179924 5 C s 118 -0.150235 5 C s 196 0.140989 8 O px 33 0.122531 2 N s 170 -0.121751 7 C py 64 -0.116026 3 O s Vector 27 Occ=2.000000D+00 E=-4.699928D-01 MO Center= 6.5D-01, 6.9D-01, 3.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 0.185216 8 O px 222 0.165969 9 C s 226 0.156647 9 C s 249 -0.142225 10 N s 253 -0.142175 10 N s 280 0.133195 11 O s 10 -0.131316 1 O s 307 0.130519 12 O s 169 -0.128134 7 C px 200 0.126341 8 O px Vector 28 Occ=2.000000D+00 E=-4.564805D-01 MO Center= 2.8D-01, 6.9D-01, 4.0D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.201389 12 O s 303 0.170168 12 O s 249 -0.165233 10 N s 280 0.151461 11 O s 253 -0.143444 10 N s 276 0.127961 11 O s 334 0.120696 13 C s 87 -0.119005 4 C s 91 -0.119224 4 C s 196 -0.116549 8 O px Vector 29 Occ=2.000000D+00 E=-4.352589D-01 MO Center= -6.6D-01, -1.4D+00, -4.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.394077 6 C s 95 -0.354396 4 C s 64 0.235533 3 O s 10 0.212381 1 O s 60 0.198607 3 O s 6 0.176633 1 O s 33 -0.172430 2 N s 37 -0.154446 2 N s 61 -0.144602 3 O px 35 0.130955 2 N py Vector 30 Occ=2.000000D+00 E=-4.145801D-01 MO Center= -3.3D-01, -1.4D-01, -1.9D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.138809 2 N pz 250 -0.116383 10 N px 280 -0.113413 11 O s 10 -0.106526 1 O s 35 -0.104742 2 N py 340 0.101787 13 C py 252 0.100465 10 N pz 333 0.099046 13 C pz 276 -0.097735 11 O s 359 0.097177 14 O py Vector 31 Occ=2.000000D+00 E=-4.040811D-01 MO Center= -1.5D-01, 1.1D+00, 4.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 0.234790 10 N pz 95 -0.199756 4 C s 149 0.188738 6 C s 248 0.149045 10 N pz 307 -0.139657 12 O s 256 0.136308 10 N pz 305 -0.127527 12 O py 169 -0.114642 7 C px 303 -0.113733 12 O s 10 0.103470 1 O s Vector 32 Occ=2.000000D+00 E=-4.025066D-01 MO Center= -3.8D-01, -4.8D-01, -2.2D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.216830 2 N pz 251 0.159818 10 N py 32 0.137389 2 N pz 40 0.131702 2 N pz 63 0.119568 3 O pz 306 -0.112808 12 O pz 9 0.104805 1 O pz 247 0.101499 10 N py 252 -0.099729 10 N pz 307 -0.094843 12 O s Vector 33 Occ=2.000000D+00 E=-3.938752D-01 MO Center= -3.5D-01, -1.7D-01, -8.3D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.182006 11 O s 250 0.164395 10 N px 276 0.139511 11 O s 87 0.134707 4 C s 34 -0.116831 2 N px 64 -0.113468 3 O s 380 -0.113267 15 H s 332 -0.111219 13 C py 277 -0.107181 11 O px 246 0.105558 10 N px Vector 34 Occ=2.000000D+00 E=-3.839819D-01 MO Center= -7.2D-01, -4.9D-01, -3.5D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.251076 6 C s 95 -0.221348 4 C s 10 0.185688 1 O s 280 -0.167128 11 O s 64 -0.153971 3 O s 307 0.144620 12 O s 6 0.139870 1 O s 61 0.127575 3 O px 8 -0.126764 1 O py 276 -0.124725 11 O s Vector 35 Occ=2.000000D+00 E=-3.777964D-01 MO Center= -7.5D-01, 6.1D-01, -1.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.201599 12 O s 36 0.148412 2 N pz 303 0.140011 12 O s 306 0.136004 12 O pz 251 -0.132961 10 N py 359 -0.130476 14 O py 361 0.129464 14 O s 358 0.124751 14 O px 420 -0.118074 19 H s 250 -0.115486 10 N px Vector 36 Occ=2.000000D+00 E=-3.662327D-01 MO Center= 3.5D-01, -1.1D+00, -1.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.197728 3 O s 149 0.175534 6 C s 61 -0.166880 3 O px 34 0.165404 2 N px 199 0.157717 8 O s 95 -0.156468 4 C s 116 0.148671 5 C py 197 0.143500 8 O py 60 0.135369 3 O s 380 -0.134301 15 H s Vector 37 Occ=2.000000D+00 E=-3.396194D-01 MO Center= 8.7D-01, 6.0D-02, 7.0D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 142 0.200426 6 C px 390 0.178308 16 H s 331 0.175036 13 C px 138 0.138662 6 C px 389 0.122524 16 H s 327 0.115045 13 C px 146 0.099903 6 C px 41 0.098561 2 N s 170 0.097145 7 C py 410 -0.097077 18 H s Vector 38 Occ=2.000000D+00 E=-3.259352D-01 MO Center= 1.1D+00, 6.3D-01, 4.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.185179 8 O pz 149 0.178947 6 C s 95 -0.165131 4 C s 202 0.159940 8 O pz 171 0.133434 7 C pz 197 -0.126798 8 O py 332 -0.124114 13 C py 194 0.123362 8 O pz 199 -0.107998 8 O s 201 -0.099185 8 O py Vector 39 Occ=2.000000D+00 E=-3.114471D-01 MO Center= 8.6D-01, 6.7D-01, 3.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.364014 6 C s 95 0.335039 4 C s 198 -0.202492 8 O pz 202 -0.178803 8 O pz 171 -0.142704 7 C pz 332 -0.141446 13 C py 194 -0.135101 8 O pz 196 0.131629 8 O px 233 0.118980 9 C pz 200 0.108387 8 O px Vector 40 Occ=2.000000D+00 E=-2.933959D-01 MO Center= 1.3D+00, 2.7D-01, 3.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 197 0.223537 8 O py 201 0.171989 8 O py 199 0.156145 8 O s 115 -0.152276 5 C px 193 0.151352 8 O py 149 0.126971 6 C s 88 0.116221 4 C px 95 -0.116522 4 C s 143 0.109799 6 C py 111 -0.106378 5 C px Vector 41 Occ=2.000000D+00 E=-2.687343D-01 MO Center= 8.6D-01, 2.2D-01, -8.1D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.270674 6 C s 95 0.248001 4 C s 360 0.174229 14 O pz 197 -0.157553 8 O py 364 0.146507 14 O pz 170 0.143159 7 C py 199 -0.141521 8 O s 361 -0.136154 14 O s 116 0.131877 5 C py 201 -0.126528 8 O py Vector 42 Occ=2.000000D+00 E=-2.402984D-01 MO Center= -2.0D-01, -2.4D-02, -6.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 361 0.210274 14 O s 95 -0.182634 4 C s 149 0.181823 6 C s 359 -0.167060 14 O py 360 -0.151020 14 O pz 357 0.138371 14 O s 363 -0.136916 14 O py 364 -0.129911 14 O pz 420 -0.127588 19 H s 355 -0.115028 14 O py Vector 43 Occ=2.000000D+00 E=-2.151619D-01 MO Center= 1.0D+00, -5.1D-01, 5.6D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.211307 5 C pz 144 0.174914 6 C pz 198 -0.160677 8 O pz 121 0.154435 5 C pz 202 -0.147745 8 O pz 148 0.135411 6 C pz 113 0.132241 5 C pz 149 -0.127171 6 C s 90 0.121576 4 C pz 360 0.112278 14 O pz Vector 44 Occ=2.000000D+00 E=-1.842804D-01 MO Center= -8.7D-01, 1.8D+00, 3.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 0.375475 10 N s 278 0.257573 11 O py 282 0.243444 11 O py 274 0.176907 11 O py 305 0.165385 12 O py 284 -0.161421 11 O s 304 -0.155504 12 O px 308 -0.150792 12 O px 309 0.141618 12 O py 232 -0.138213 9 C py Vector 45 Occ=2.000000D+00 E=-1.819048D-01 MO Center= -8.9D-01, -2.1D+00, -6.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.314267 2 N s 62 -0.226989 3 O py 66 -0.216113 3 O py 7 -0.171165 1 O px 11 -0.171074 1 O px 8 -0.170132 1 O py 58 -0.155974 3 O py 12 -0.142868 1 O py 9 -0.133078 1 O pz 13 -0.122562 1 O pz Vector 46 Occ=2.000000D+00 E=-1.770229D-01 MO Center= -9.7D-01, -2.0D+00, -6.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.271380 1 O pz 63 -0.272081 3 O pz 13 0.248626 1 O pz 67 -0.247543 3 O pz 149 0.238746 6 C s 95 -0.215019 4 C s 5 0.182363 1 O pz 59 -0.182844 3 O pz 41 0.130313 2 N s 278 -0.122139 11 O py Vector 47 Occ=2.000000D+00 E=-1.765323D-01 MO Center= -9.7D-01, 1.7D+00, 4.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 0.261380 11 O pz 283 0.244760 11 O pz 306 -0.198135 12 O pz 310 -0.182784 12 O pz 275 0.176596 11 O pz 257 0.143553 10 N s 305 0.144165 12 O py 95 -0.138850 4 C s 302 -0.132430 12 O pz 309 0.129028 12 O py Vector 48 Occ=2.000000D+00 E=-1.635562D-01 MO Center= -8.7D-01, -2.1D-01, -9.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 0.242051 14 O px 362 0.224354 14 O px 359 0.178741 14 O py 363 0.173032 14 O py 62 0.166026 3 O py 354 0.163621 14 O px 66 0.149546 3 O py 355 0.120610 14 O py 58 0.111972 3 O py 7 -0.108815 1 O px Vector 49 Occ=2.000000D+00 E=-1.562739D-01 MO Center= -8.6D-01, 1.0D+00, 3.9D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 0.255072 12 O px 308 0.230745 12 O px 278 0.214022 11 O py 282 0.208177 11 O py 62 -0.187402 3 O py 66 -0.177081 3 O py 300 0.174087 12 O px 149 0.144771 6 C s 274 0.144700 11 O py 95 -0.143166 4 C s Vector 50 Occ=2.000000D+00 E=-1.522492D-01 MO Center= -7.2D-01, -9.6D-01, -3.6D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.331102 6 C s 95 -0.284035 4 C s 7 0.241194 1 O px 11 0.223942 1 O px 62 -0.216512 3 O py 66 -0.206091 3 O py 304 -0.175854 12 O px 3 0.164816 1 O px 308 -0.163436 12 O px 58 -0.147030 3 O py Vector 51 Occ=2.000000D+00 E=-1.364995D-01 MO Center= 4.7D-01, 3.6D-01, 2.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 0.204382 9 C pz 198 -0.159766 8 O pz 202 -0.154352 8 O pz 171 0.152026 7 C pz 90 -0.148881 4 C pz 229 0.140661 9 C pz 175 0.134994 7 C pz 221 0.128790 9 C pz 117 -0.120499 5 C pz 94 -0.119006 4 C pz Vector 52 Occ=2.000000D+00 E=-7.871582D-02 MO Center= 3.9D-01, -3.0D-01, 5.1D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 148 -0.215609 6 C pz 94 0.204837 4 C pz 144 -0.203838 6 C pz 90 0.201191 4 C pz 95 0.196424 4 C s 149 -0.195502 6 C s 225 0.162621 9 C pz 229 0.154802 9 C pz 140 -0.130404 6 C pz 152 -0.128525 6 C pz Vector 53 Occ=0.000000D+00 E= 4.653097D-02 MO Center= 3.8D-02, -1.9D-01, 1.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.251252 5 C pz 175 -0.213775 7 C pz 40 -0.203300 2 N pz 121 0.200032 5 C pz 36 -0.181462 2 N pz 341 0.175869 13 C pz 98 -0.173947 4 C pz 117 0.170366 5 C pz 171 -0.169870 7 C pz 260 0.170175 10 N pz Vector 54 Occ=0.000000D+00 E= 8.085272D-02 MO Center= 4.3D+00, 4.3D-01, 1.4D+00, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 3.937532 16 H s 150 -3.483069 6 C px 95 -3.360067 4 C s 149 1.693336 6 C s 231 -1.641725 9 C px 402 1.324229 17 H s 96 -1.227574 4 C px 230 -1.209495 9 C s 176 -1.001412 7 C s 257 -0.889219 10 N s Vector 55 Occ=0.000000D+00 E= 9.085410D-02 MO Center= -2.3D-01, -1.4D-01, -1.4D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.242949 6 C s 95 -0.794395 4 C s 392 -0.768257 16 H s 340 -0.685565 13 C py 422 0.489134 19 H s 152 0.470497 6 C pz 177 -0.434101 7 C px 412 -0.425529 18 H s 150 0.382997 6 C px 233 -0.341969 9 C pz Vector 56 Occ=0.000000D+00 E= 1.103050D-01 MO Center= 3.5D+00, -1.3D+00, 6.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 4.070722 15 H s 392 3.458622 16 H s 124 3.243773 5 C py 149 -3.212533 6 C s 402 -2.498374 17 H s 177 2.426161 7 C px 150 -2.309901 6 C px 122 -1.608483 5 C s 340 1.559683 13 C py 95 1.341205 4 C s Vector 57 Occ=0.000000D+00 E= 1.259109D-01 MO Center= -1.6D+00, 7.5D-01, -7.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 3.861831 18 H s 392 -2.924802 16 H s 339 2.823316 13 C px 95 -2.711491 4 C s 422 2.126685 19 H s 150 2.005091 6 C px 340 -1.985465 13 C py 338 -1.957497 13 C s 149 1.946495 6 C s 382 1.372951 15 H s Vector 58 Occ=0.000000D+00 E= 1.373385D-01 MO Center= 1.5D+00, -5.4D-01, -1.7D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 6.627028 16 H s 382 -5.723779 15 H s 150 -4.257586 6 C px 124 -4.120801 5 C py 149 -2.739678 6 C s 123 2.474560 5 C px 422 2.077329 19 H s 340 -1.974324 13 C py 402 -1.955470 17 H s 412 -1.856247 18 H s Vector 59 Occ=0.000000D+00 E= 1.463914D-01 MO Center= 1.9D-01, -7.1D-01, 6.5D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 5.368572 15 H s 412 -5.282551 18 H s 392 -4.547369 16 H s 339 -4.001986 13 C px 124 3.612203 5 C py 150 2.967722 6 C px 341 2.171702 13 C pz 402 2.013770 17 H s 123 -1.997804 5 C px 177 -1.851519 7 C px Vector 60 Occ=0.000000D+00 E= 1.671002D-01 MO Center= 5.4D-01, 8.1D-01, 2.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.975543 10 N s 231 5.982121 9 C px 150 5.204699 6 C px 392 -4.116406 16 H s 149 -4.039334 6 C s 41 3.632764 2 N s 177 -3.350038 7 C px 338 -3.297428 13 C s 96 3.155086 4 C px 402 2.913754 17 H s Vector 61 Occ=0.000000D+00 E= 1.710618D-01 MO Center= 3.6D-01, -6.3D-01, 2.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.353345 6 C s 95 2.195843 4 C s 257 1.941576 10 N s 231 1.876665 9 C px 97 -1.697156 4 C py 41 -1.499777 2 N s 412 1.463209 18 H s 98 1.273278 4 C pz 125 -1.114472 5 C pz 150 0.993786 6 C px Vector 62 Occ=0.000000D+00 E= 1.752788D-01 MO Center= 9.0D-01, -2.4D-01, -5.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.526618 4 C py 41 3.246578 2 N s 232 2.687127 9 C py 340 -2.577830 13 C py 422 1.437617 19 H s 14 -1.268836 1 O s 341 1.265849 13 C pz 152 1.210322 6 C pz 42 1.168754 2 N px 98 1.108978 4 C pz Vector 63 Occ=0.000000D+00 E= 1.800661D-01 MO Center= 1.0D+00, 3.1D-01, 7.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 4.166189 2 N s 232 3.937764 9 C py 97 2.740661 4 C py 149 -2.498808 6 C s 257 -2.111277 10 N s 338 -1.940498 13 C s 177 -1.882212 7 C px 402 1.864612 17 H s 203 1.853344 8 O s 150 -1.755342 6 C px Vector 64 Occ=0.000000D+00 E= 1.844392D-01 MO Center= 2.8D+00, -3.5D-02, 6.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.839841 4 C s 149 -20.749794 6 C s 150 11.128621 6 C px 392 -8.021546 16 H s 231 7.566358 9 C px 97 7.211674 4 C py 96 6.981198 4 C px 41 5.371313 2 N s 177 4.924105 7 C px 230 4.857582 9 C s Vector 65 Occ=0.000000D+00 E= 2.003720D-01 MO Center= 1.1D+00, -9.1D-01, -7.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.681734 2 N s 125 1.538406 5 C pz 341 -1.417086 13 C pz 177 1.249746 7 C px 150 -1.137160 6 C px 98 1.126845 4 C pz 97 1.096013 4 C py 149 -1.100110 6 C s 412 1.075800 18 H s 392 1.053061 16 H s Vector 66 Occ=0.000000D+00 E= 2.061810D-01 MO Center= 7.8D-01, -2.6D-01, 1.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 5.148281 9 C py 257 -4.963032 10 N s 149 -4.838645 6 C s 95 4.757368 4 C s 178 -3.051543 7 C py 341 2.401065 13 C pz 179 -2.155818 7 C pz 412 -1.948072 18 H s 14 -1.733831 1 O s 124 1.724942 5 C py Vector 67 Occ=0.000000D+00 E= 2.104616D-01 MO Center= 1.8D+00, -6.8D-01, 2.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 9.327787 6 C s 177 -6.243340 7 C px 150 6.162299 6 C px 392 -6.035226 16 H s 382 -4.723997 15 H s 124 -4.635852 5 C py 95 -3.762207 4 C s 340 -3.424502 13 C py 338 3.225134 13 C s 122 2.661438 5 C s Vector 68 Occ=0.000000D+00 E= 2.131149D-01 MO Center= 9.6D-01, 9.3D-01, 2.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 -2.925791 13 C py 178 2.766182 7 C py 231 2.748362 9 C px 179 -2.225556 7 C pz 97 1.749161 4 C py 257 1.739946 10 N s 41 1.630039 2 N s 152 1.568002 6 C pz 151 -1.359566 6 C py 311 1.341192 12 O s Vector 69 Occ=0.000000D+00 E= 2.191216D-01 MO Center= 8.4D-01, -1.5D-01, 5.7D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 18.543228 4 C s 149 -18.012589 6 C s 178 -8.783409 7 C py 230 6.244747 9 C s 257 -6.031898 10 N s 41 -5.319727 2 N s 123 4.867259 5 C px 340 4.546609 13 C py 150 4.340995 6 C px 392 -4.252947 16 H s Vector 70 Occ=0.000000D+00 E= 2.322151D-01 MO Center= -4.1D-01, 3.8D-01, -2.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.732810 4 C s 149 -6.853946 6 C s 339 -5.943216 13 C px 340 4.536436 13 C py 412 -3.548797 18 H s 178 -3.172935 7 C py 230 3.150485 9 C s 257 -2.751034 10 N s 422 -2.621755 19 H s 365 -2.227255 14 O s Vector 71 Occ=0.000000D+00 E= 2.328633D-01 MO Center= 1.7D-01, -2.7D-01, -1.6D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 5.673289 9 C pz 179 -4.827639 7 C pz 149 -4.770688 6 C s 339 4.377541 13 C px 232 3.911614 9 C py 257 -3.866918 10 N s 178 -3.547509 7 C py 412 3.345483 18 H s 341 -3.258381 13 C pz 123 3.192808 5 C px Vector 72 Occ=0.000000D+00 E= 2.420623D-01 MO Center= -3.8D-01, 5.1D-01, -1.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.279582 10 N s 339 -6.507090 13 C px 412 -6.284265 18 H s 232 -5.881601 9 C py 149 3.358437 6 C s 233 3.215613 9 C pz 178 3.113516 7 C py 179 -2.830349 7 C pz 284 -2.818750 11 O s 311 -2.253306 12 O s Vector 73 Occ=0.000000D+00 E= 2.433669D-01 MO Center= -3.8D-01, -2.3D-01, 2.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 10.612088 10 N s 232 -8.471510 9 C py 95 -7.819616 4 C s 149 7.801439 6 C s 97 -7.373216 4 C py 123 -6.106825 5 C px 178 5.668402 7 C py 41 -5.524915 2 N s 412 5.346103 18 H s 124 4.798810 5 C py Vector 74 Occ=0.000000D+00 E= 2.495850D-01 MO Center= 1.3D+00, -7.0D-01, 1.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 42.389252 6 C s 95 -37.821170 4 C s 177 -12.454719 7 C px 123 -11.704208 5 C px 178 10.285270 7 C py 231 -8.818499 9 C px 230 -8.069999 9 C s 340 -6.869701 13 C py 41 6.146532 2 N s 257 -5.859622 10 N s Vector 75 Occ=0.000000D+00 E= 2.525167D-01 MO Center= 9.8D-01, -8.1D-01, 1.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.230311 4 C s 149 -10.254775 6 C s 124 9.697687 5 C py 41 -9.017594 2 N s 340 6.914347 13 C py 382 6.932716 15 H s 151 -5.345043 6 C py 150 5.265849 6 C px 392 -4.083139 16 H s 97 -3.934723 4 C py Vector 76 Occ=0.000000D+00 E= 2.584978D-01 MO Center= -9.1D-02, 3.1D-03, 1.7D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 20.602158 6 C s 95 -18.538218 4 C s 231 -5.863972 9 C px 340 -5.619835 13 C py 311 -4.975715 12 O s 341 -4.834801 13 C pz 123 -4.662842 5 C px 98 4.300889 4 C pz 230 -4.321375 9 C s 177 -4.117529 7 C px Vector 77 Occ=0.000000D+00 E= 2.658454D-01 MO Center= 4.8D-01, -5.9D-01, -4.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -19.728884 6 C s 95 19.378004 4 C s 232 11.700057 9 C py 231 10.685607 9 C px 150 10.603001 6 C px 178 -10.342274 7 C py 392 -8.156951 16 H s 382 7.125908 15 H s 124 6.633179 5 C py 339 -6.536402 13 C px Vector 78 Occ=0.000000D+00 E= 2.689377D-01 MO Center= -3.7D-01, -4.4D-01, -4.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 20.509273 6 C s 95 -18.461453 4 C s 340 -7.669797 13 C py 341 7.183340 13 C pz 233 -6.522326 9 C pz 98 -5.800580 4 C pz 124 -5.710263 5 C py 177 -5.646492 7 C px 41 -5.169573 2 N s 178 4.623228 7 C py Vector 79 Occ=0.000000D+00 E= 2.701373D-01 MO Center= 1.4D+00, -9.0D-01, -1.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 7.956529 4 C pz 125 -7.760313 5 C pz 95 -7.084346 4 C s 179 -6.548108 7 C pz 341 -6.270604 13 C pz 152 6.097827 6 C pz 233 6.019679 9 C pz 149 5.599810 6 C s 41 4.261010 2 N s 257 3.488010 10 N s Vector 80 Occ=0.000000D+00 E= 2.820636D-01 MO Center= 4.9D-01, -1.8D-01, 3.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -9.848985 6 C s 177 9.864561 7 C px 95 9.112168 4 C s 123 6.626852 5 C px 150 -6.240071 6 C px 96 -5.597072 4 C px 124 4.710604 5 C py 258 4.425200 10 N px 231 -4.224974 9 C px 42 3.561049 2 N px Vector 81 Occ=0.000000D+00 E= 2.889552D-01 MO Center= 1.1D+00, 4.8D-02, 4.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 7.262316 6 C px 177 -6.907092 7 C px 392 -6.724833 16 H s 149 6.540734 6 C s 41 6.275575 2 N s 95 -4.629721 4 C s 14 -3.776800 1 O s 178 -3.401383 7 C py 203 3.356780 8 O s 284 3.302103 11 O s Vector 82 Occ=0.000000D+00 E= 3.011063D-01 MO Center= -1.1D+00, -6.3D-01, -5.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 -11.019097 13 C py 42 10.833029 2 N px 68 10.073079 3 O s 257 8.073364 10 N s 284 -7.338586 11 O s 14 -7.109548 1 O s 258 -6.466298 10 N px 96 -6.115037 4 C px 43 -6.060777 2 N py 41 -5.935797 2 N s Vector 83 Occ=0.000000D+00 E= 3.067997D-01 MO Center= -4.8D-01, 2.0D-01, 3.1D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 77.708059 6 C s 95 -70.500246 4 C s 178 22.360206 7 C py 231 -18.185204 9 C px 177 -17.450164 7 C px 123 -16.341349 5 C px 230 -15.754428 9 C s 232 -13.874839 9 C py 340 -13.762405 13 C py 233 -9.622599 9 C pz Vector 84 Occ=0.000000D+00 E= 3.165340D-01 MO Center= 6.3D-01, 3.3D-01, 3.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.178332 10 N s 232 -6.537095 9 C py 311 -5.664625 12 O s 149 -4.242347 6 C s 95 3.604997 4 C s 150 3.322249 6 C px 231 3.156925 9 C px 124 -2.983670 5 C py 341 2.971311 13 C pz 177 2.953592 7 C px Vector 85 Occ=0.000000D+00 E= 3.224651D-01 MO Center= 2.4D-01, 7.6D-02, -2.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 29.811080 6 C s 95 -22.359001 4 C s 231 -14.009790 9 C px 257 -9.885761 10 N s 41 -9.055441 2 N s 96 -7.506517 4 C px 97 -7.058305 4 C py 150 -6.581972 6 C px 340 -5.630568 13 C py 338 5.084178 13 C s Vector 86 Occ=0.000000D+00 E= 3.278751D-01 MO Center= 3.2D-01, -9.9D-01, -1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 15.071118 2 N s 97 12.973982 4 C py 340 -8.162801 13 C py 14 -7.081659 1 O s 232 7.012869 9 C py 124 -5.780604 5 C py 43 -5.239282 2 N py 231 -4.815132 9 C px 257 -4.586752 10 N s 98 3.909087 4 C pz Vector 87 Occ=0.000000D+00 E= 3.301919D-01 MO Center= -9.6D-02, -4.1D-01, 5.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.563633 4 C s 149 -9.341544 6 C s 257 -7.702873 10 N s 41 -6.191842 2 N s 230 5.401428 9 C s 150 5.351034 6 C px 232 4.807275 9 C py 178 -3.891749 7 C py 392 -3.876465 16 H s 339 -3.729039 13 C px Vector 88 Occ=0.000000D+00 E= 3.409636D-01 MO Center= 1.7D-01, -2.5D-03, -2.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 18.021606 6 C s 95 -15.784460 4 C s 97 -13.776231 4 C py 41 -13.357722 2 N s 257 13.264245 10 N s 232 -12.456614 9 C py 96 -6.545151 4 C px 233 -5.723829 9 C pz 311 -5.687630 12 O s 150 -4.655108 6 C px Vector 89 Occ=0.000000D+00 E= 3.499648D-01 MO Center= -1.1D-01, -4.6D-01, -8.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.574835 6 C s 150 -6.335826 6 C px 95 -5.469855 4 C s 231 -5.444745 9 C px 124 4.180754 5 C py 257 -3.932019 10 N s 96 -3.500221 4 C px 233 -3.145706 9 C pz 392 3.139011 16 H s 97 -3.060834 4 C py Vector 90 Occ=0.000000D+00 E= 3.543809D-01 MO Center= -3.5D-01, -8.5D-02, -4.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.918698 10 N s 340 -4.583762 13 C py 95 -4.404657 4 C s 149 4.307370 6 C s 41 -3.338102 2 N s 98 -1.822553 4 C pz 232 -1.816558 9 C py 230 -1.585746 9 C s 43 -1.556053 2 N py 124 -1.415756 5 C py Vector 91 Occ=0.000000D+00 E= 3.608869D-01 MO Center= 1.8D-01, 3.1D-01, -5.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 26.245907 4 C s 149 -25.764824 6 C s 340 10.097522 13 C py 150 9.640119 6 C px 96 7.990482 4 C px 42 -6.680833 2 N px 230 6.226625 9 C s 231 6.036117 9 C px 97 5.843705 4 C py 178 -5.725230 7 C py Vector 92 Occ=0.000000D+00 E= 3.657116D-01 MO Center= -4.4D-01, 2.7D-02, -3.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 9.661184 2 N s 232 7.769094 9 C py 98 6.951280 4 C pz 97 6.598013 4 C py 149 -6.283497 6 C s 95 5.748821 4 C s 150 4.703970 6 C px 259 -4.408824 10 N py 178 -4.223561 7 C py 257 -4.021501 10 N s Vector 93 Occ=0.000000D+00 E= 3.721999D-01 MO Center= 6.4D-02, 9.7D-01, 5.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 15.047165 10 N s 232 -7.203703 9 C py 231 5.842534 9 C px 284 -5.822189 11 O s 41 4.798385 2 N s 178 4.526268 7 C py 179 4.104753 7 C pz 149 -4.032124 6 C s 258 -3.654892 10 N px 233 -3.432929 9 C pz Vector 94 Occ=0.000000D+00 E= 3.783325D-01 MO Center= 1.5D-01, 1.1D-01, 1.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 27.143303 6 C s 95 -21.379808 4 C s 177 -12.415229 7 C px 340 -8.443020 13 C py 123 -7.855490 5 C px 178 7.742192 7 C py 257 -7.198822 10 N s 258 -5.078310 10 N px 150 4.655398 6 C px 124 -4.490108 5 C py Vector 95 Occ=0.000000D+00 E= 3.853723D-01 MO Center= 2.3D-01, 6.1D-01, 2.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 11.660395 4 C s 149 -11.703902 6 C s 340 4.881928 13 C py 177 4.440629 7 C px 41 -3.920481 2 N s 150 3.907472 6 C px 311 -2.436216 12 O s 98 2.398692 4 C pz 230 2.301565 9 C s 260 2.169463 10 N pz Vector 96 Occ=0.000000D+00 E= 3.885307D-01 MO Center= 1.1D-01, 7.3D-01, 4.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 6.826815 13 C py 95 5.422946 4 C s 232 -4.013683 9 C py 341 -4.013455 13 C pz 177 3.909368 7 C px 231 -3.495369 9 C px 149 -3.377932 6 C s 339 2.708909 13 C px 150 2.691732 6 C px 233 2.628760 9 C pz Vector 97 Occ=0.000000D+00 E= 3.942577D-01 MO Center= 5.6D-01, -3.1D-01, 2.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 5.102173 2 N s 340 5.120709 13 C py 124 4.841490 5 C py 382 4.128381 15 H s 95 3.647322 4 C s 150 3.556701 6 C px 149 -3.476083 6 C s 178 -2.846822 7 C py 339 -2.837167 13 C px 392 -2.790827 16 H s Vector 98 Occ=0.000000D+00 E= 3.997629D-01 MO Center= 4.0D-01, -3.4D-01, 3.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 5.371160 5 C py 149 4.994890 6 C s 150 4.822733 6 C px 382 4.596837 15 H s 123 -4.510577 5 C px 392 -3.721869 16 H s 179 3.668273 7 C pz 381 2.551659 15 H s 177 -2.329473 7 C px 391 -2.128563 16 H s Vector 99 Occ=0.000000D+00 E= 4.045362D-01 MO Center= 2.9D-01, 3.3D-01, 4.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 17.489374 6 C s 95 -14.989641 4 C s 257 -10.227754 10 N s 177 -6.445318 7 C px 97 -6.389490 4 C py 150 -5.821175 6 C px 98 -5.128288 4 C pz 231 -4.971446 9 C px 96 -4.565543 4 C px 233 -4.158907 9 C pz Vector 100 Occ=0.000000D+00 E= 4.099247D-01 MO Center= 3.1D-01, -2.7D-01, 1.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.261148 4 C s 149 -12.532013 6 C s 340 12.159705 13 C py 124 7.267221 5 C py 232 -6.706158 9 C py 177 6.670401 7 C px 150 6.615252 6 C px 151 -6.187069 6 C py 41 -5.328940 2 N s 97 -5.173396 4 C py Vector 101 Occ=0.000000D+00 E= 4.142755D-01 MO Center= -3.0D-02, 4.5D-01, 1.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -10.951986 6 C s 95 10.586084 4 C s 339 -6.173399 13 C px 124 4.250209 5 C py 412 -4.124880 18 H s 340 4.040275 13 C py 257 -3.899261 10 N s 150 -3.690808 6 C px 177 3.528904 7 C px 230 2.970764 9 C s Vector 102 Occ=0.000000D+00 E= 4.184238D-01 MO Center= 6.0D-02, -7.0D-01, -1.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 10.524406 6 C px 231 9.539617 9 C px 257 6.918209 10 N s 392 -6.310591 16 H s 338 -5.428370 13 C s 124 4.860224 5 C py 177 -4.499524 7 C px 96 4.357680 4 C px 382 4.253166 15 H s 123 -3.953736 5 C px Vector 103 Occ=0.000000D+00 E= 4.258976D-01 MO Center= 5.1D-02, 1.3D-01, -1.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -60.998370 6 C s 95 60.388916 4 C s 178 -20.255047 7 C py 41 -18.255938 2 N s 232 18.218225 9 C py 230 16.173134 9 C s 231 15.167563 9 C px 177 12.346653 7 C px 123 10.240160 5 C px 150 8.136333 6 C px Vector 104 Occ=0.000000D+00 E= 4.315551D-01 MO Center= -2.3D-02, -4.0D-01, -3.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 11.075507 2 N px 96 -8.132285 4 C px 68 7.650364 3 O s 123 7.663958 5 C px 43 -6.956707 2 N py 14 -6.880084 1 O s 340 -5.719907 13 C py 98 4.396118 4 C pz 124 -4.102249 5 C py 150 -3.972293 6 C px Vector 105 Occ=0.000000D+00 E= 4.338843D-01 MO Center= -4.7D-01, 9.1D-01, 6.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 20.332812 6 C s 95 -18.172167 4 C s 231 -10.813037 9 C px 258 10.144327 10 N px 233 -9.267298 9 C pz 260 8.219944 10 N pz 311 -7.691350 12 O s 150 -7.400759 6 C px 230 -6.668836 9 C s 178 6.309711 7 C py Vector 106 Occ=0.000000D+00 E= 4.420945D-01 MO Center= -1.1D-01, -1.0D+00, -3.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 30.041075 6 C s 95 -25.083610 4 C s 177 -10.813387 7 C px 123 -10.668740 5 C px 178 8.184212 7 C py 150 6.455237 6 C px 340 -5.597688 13 C py 392 -5.415489 16 H s 233 -4.948622 9 C pz 230 -4.735557 9 C s Vector 107 Occ=0.000000D+00 E= 4.437792D-01 MO Center= 4.7D-01, -1.3D-01, -1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.654048 6 C s 95 -8.624381 4 C s 177 -8.604789 7 C px 203 7.892073 8 O s 150 6.874849 6 C px 98 -6.150132 4 C pz 392 -4.825949 16 H s 123 -4.784537 5 C px 340 -4.729788 13 C py 44 4.543572 2 N pz Vector 108 Occ=0.000000D+00 E= 4.474164D-01 MO Center= 3.7D-03, -4.1D-01, -2.8D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 3.714924 5 C py 382 3.732261 15 H s 179 3.361791 7 C pz 232 3.240532 9 C py 177 3.206816 7 C px 98 -3.160024 4 C pz 233 -3.022226 9 C pz 381 2.736702 15 H s 259 -2.688183 10 N py 149 -2.643343 6 C s Vector 109 Occ=0.000000D+00 E= 4.549598D-01 MO Center= -3.5D-01, 2.5D-01, -2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 13.131818 6 C s 95 -9.996470 4 C s 340 7.162698 13 C py 233 -6.603286 9 C pz 232 -6.412686 9 C py 97 -5.996096 4 C py 257 -5.003775 10 N s 178 4.837554 7 C py 123 -4.309772 5 C px 177 -4.230891 7 C px Vector 110 Occ=0.000000D+00 E= 4.589001D-01 MO Center= 2.5D-01, -9.4D-02, 4.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 18.733507 6 C s 95 -13.396075 4 C s 124 -9.931814 5 C py 203 -8.482248 8 O s 340 -7.109703 13 C py 233 -6.820437 9 C pz 177 -6.607009 7 C px 382 -5.365654 15 H s 178 5.338476 7 C py 338 5.274786 13 C s Vector 111 Occ=0.000000D+00 E= 4.697947D-01 MO Center= -5.0D-01, 3.8D-01, -4.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 9.259710 13 C px 231 -6.397283 9 C px 179 5.964324 7 C pz 177 5.906400 7 C px 412 4.689167 18 H s 259 -4.335014 10 N py 43 -4.219710 2 N py 68 4.168374 3 O s 258 3.986775 10 N px 233 -3.748147 9 C pz Vector 112 Occ=0.000000D+00 E= 4.742300D-01 MO Center= -7.9D-02, 1.7D-02, 1.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.036087 4 C s 149 -9.710500 6 C s 258 -6.736114 10 N px 96 6.627829 4 C px 150 6.461439 6 C px 42 -6.304151 2 N px 98 5.446998 4 C pz 123 -5.219765 5 C px 284 -5.220206 11 O s 231 4.998123 9 C px Vector 113 Occ=0.000000D+00 E= 4.796777D-01 MO Center= -3.2D-01, 3.2D-01, 3.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 9.301112 9 C py 259 -8.094376 10 N py 95 -6.567663 4 C s 340 -5.824929 13 C py 149 5.063791 6 C s 338 -4.523936 13 C s 177 -4.462104 7 C px 311 4.033846 12 O s 43 3.811780 2 N py 42 3.370707 2 N px Vector 114 Occ=0.000000D+00 E= 4.854212D-01 MO Center= 1.6D-01, 1.1D+00, 3.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -44.997102 6 C s 95 41.150938 4 C s 178 -17.311750 7 C py 231 17.103644 9 C px 230 10.345904 9 C s 150 9.429183 6 C px 232 9.407735 9 C py 340 8.851234 13 C py 123 8.022770 5 C px 338 -6.741575 13 C s Vector 115 Occ=0.000000D+00 E= 4.864175D-01 MO Center= -2.2D-01, 2.6D-01, -9.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 40.128926 6 C s 95 -34.733930 4 C s 231 -17.038891 9 C px 340 -11.829763 13 C py 96 -9.599288 4 C px 338 8.373965 13 C s 150 -8.231244 6 C px 42 7.893780 2 N px 124 -7.708405 5 C py 177 -7.248028 7 C px Vector 116 Occ=0.000000D+00 E= 4.928542D-01 MO Center= -2.0D-01, 1.6D-01, -2.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 15.225693 6 C s 95 -12.000735 4 C s 203 5.828010 8 O s 124 -4.700694 5 C py 340 -4.594113 13 C py 401 -4.569467 17 H s 231 -4.541849 9 C px 123 -4.396863 5 C px 177 -4.384631 7 C px 341 -4.294321 13 C pz Vector 117 Occ=0.000000D+00 E= 5.040107D-01 MO Center= -2.3D-01, -2.3D-01, -6.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.091403 2 N py 421 -5.682072 19 H s 149 -4.741020 6 C s 260 4.498520 10 N pz 95 4.298826 4 C s 365 4.190357 14 O s 14 4.148747 1 O s 340 3.597931 13 C py 367 3.577334 14 O py 257 3.511386 10 N s Vector 118 Occ=0.000000D+00 E= 5.119107D-01 MO Center= -4.3D-01, -8.1D-01, -5.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 24.242567 6 C s 95 -21.536737 4 C s 97 -10.956037 4 C py 43 10.305188 2 N py 232 -10.241286 9 C py 177 -8.932797 7 C px 14 7.095320 1 O s 340 5.569384 13 C py 41 -5.501527 2 N s 178 5.526966 7 C py Vector 119 Occ=0.000000D+00 E= 5.161463D-01 MO Center= 1.4D-01, -3.7D-02, -7.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 17.439365 4 C s 149 -15.234639 6 C s 340 10.240564 13 C py 177 8.396818 7 C px 124 6.568850 5 C py 41 -5.315590 2 N s 123 5.244749 5 C px 203 -5.080771 8 O s 230 5.037347 9 C s 257 -4.562436 10 N s Vector 120 Occ=0.000000D+00 E= 5.310325D-01 MO Center= 2.9D-01, 1.0D+00, 1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 27.062880 4 C s 149 -26.003917 6 C s 232 14.868438 9 C py 257 -14.065250 10 N s 178 -10.631211 7 C py 230 8.313219 9 C s 259 -8.140252 10 N py 233 7.936828 9 C pz 150 7.030787 6 C px 311 6.893888 12 O s Vector 121 Occ=0.000000D+00 E= 5.440748D-01 MO Center= 2.5D-01, 1.4D-01, 3.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.993368 4 C s 149 -13.043559 6 C s 257 -12.058127 10 N s 41 8.850420 2 N s 340 6.578184 13 C py 284 6.409962 11 O s 68 -6.295658 3 O s 258 5.557315 10 N px 42 -4.820049 2 N px 232 4.741942 9 C py Vector 122 Occ=0.000000D+00 E= 5.460816D-01 MO Center= -3.5D-01, -8.9D-01, -9.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 43.132964 6 C s 95 -38.665470 4 C s 177 -10.977446 7 C px 231 -10.869076 9 C px 178 10.664886 7 C py 232 -8.504092 9 C py 123 -8.236575 5 C px 341 -8.005030 13 C pz 365 -7.698873 14 O s 96 -7.558968 4 C px Vector 123 Occ=0.000000D+00 E= 5.540311D-01 MO Center= -6.9D-01, -3.4D-01, -2.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 23.777081 2 N s 257 15.048460 10 N s 95 -14.005852 4 C s 149 12.044543 6 C s 68 -9.410099 3 O s 14 -9.290842 1 O s 284 -8.401158 11 O s 232 -6.502347 9 C py 311 -6.282521 12 O s 178 5.626210 7 C py Vector 124 Occ=0.000000D+00 E= 5.582075D-01 MO Center= -1.1D+00, 4.2D-02, -4.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 15.433486 10 N s 232 -9.483910 9 C py 41 8.452275 2 N s 339 6.889689 13 C px 178 6.271638 7 C py 97 5.928624 4 C py 284 -5.341592 11 O s 42 -4.929108 2 N px 95 -4.683540 4 C s 68 -4.253290 3 O s Vector 125 Occ=0.000000D+00 E= 5.728500D-01 MO Center= -4.4D-01, 1.0D+00, -7.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 -15.633961 14 O s 149 15.471559 6 C s 257 -14.052443 10 N s 95 -11.865184 4 C s 231 -9.607647 9 C px 421 8.028326 19 H s 41 7.328878 2 N s 258 6.159273 10 N px 284 6.141224 11 O s 341 -5.531459 13 C pz Vector 126 Occ=0.000000D+00 E= 5.805047D-01 MO Center= -3.4D-01, 2.8D-01, -8.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 26.840704 10 N s 41 -17.319025 2 N s 232 -13.427994 9 C py 311 -11.360062 12 O s 284 -11.055264 11 O s 14 9.852882 1 O s 97 -9.779461 4 C py 259 6.080970 10 N py 149 5.560037 6 C s 43 5.252980 2 N py Vector 127 Occ=0.000000D+00 E= 5.994409D-01 MO Center= 2.9D-01, -2.6D-01, 1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 38.544232 6 C s 95 -34.137959 4 C s 41 16.822861 2 N s 178 10.766112 7 C py 231 -9.537471 9 C px 232 -8.835103 9 C py 230 -8.648119 9 C s 68 -8.461788 3 O s 177 -7.614474 7 C px 311 -6.963722 12 O s Vector 128 Occ=0.000000D+00 E= 6.207524D-01 MO Center= 1.1D+00, -1.8D-01, 2.2D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 7.919931 11 O s 149 7.483458 6 C s 95 -5.598137 4 C s 311 -5.561324 12 O s 14 5.129415 1 O s 340 5.141327 13 C py 43 4.848517 2 N py 68 -4.859760 3 O s 257 -4.492879 10 N s 42 -4.221560 2 N px Vector 129 Occ=0.000000D+00 E= 6.383449D-01 MO Center= 5.8D-01, -3.0D-01, 3.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.603085 3 O s 311 -11.388251 12 O s 149 -11.286529 6 C s 42 9.725703 2 N px 257 8.958090 10 N s 95 7.890779 4 C s 14 -7.685598 1 O s 177 7.703427 7 C px 258 7.679605 10 N px 150 -6.648243 6 C px Vector 130 Occ=0.000000D+00 E= 6.437927D-01 MO Center= 5.1D-01, 9.3D-02, 1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 12.587405 12 O s 68 -11.221275 3 O s 284 -9.841147 11 O s 41 8.729713 2 N s 258 -6.646987 10 N px 42 -6.476037 2 N px 260 -6.257061 10 N pz 259 -5.166543 10 N py 124 -5.089306 5 C py 149 4.572827 6 C s Vector 131 Occ=0.000000D+00 E= 6.490312D-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 ----- ------------ --------------- ----- ------------ --------------- 150 9.817764 6 C px 311 9.158078 12 O s 258 -8.295045 10 N px 284 -8.298264 11 O s 68 7.937042 3 O s 340 -7.693418 13 C py 14 -7.039594 1 O s 43 -6.724162 2 N py 42 6.319764 2 N px 392 -6.275220 16 H s Vector 132 Occ=0.000000D+00 E= 6.634856D-01 MO Center= 5.0D-01, 2.0D-01, -2.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 7.338195 13 C py 257 5.722273 10 N s 149 -5.519705 6 C s 95 5.429163 4 C s 311 -5.197687 12 O s 150 5.164135 6 C px 68 -5.057864 3 O s 42 -4.953762 2 N px 41 3.791535 2 N s 124 3.632319 5 C py Vector 133 Occ=0.000000D+00 E= 6.768645D-01 MO Center= 6.6D-01, -7.6D-02, 7.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 8.619974 11 O s 340 -5.782836 13 C py 97 5.435295 4 C py 257 -5.290607 10 N s 232 4.938464 9 C py 150 4.680894 6 C px 14 -3.849867 1 O s 178 -3.730967 7 C py 43 -3.694066 2 N py 392 -3.523403 16 H s Vector 134 Occ=0.000000D+00 E= 6.833965D-01 MO Center= -1.7D-01, -5.9D-01, 1.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -22.081534 6 C s 95 20.639332 4 C s 14 16.535095 1 O s 68 -14.112755 3 O s 311 -12.954436 12 O s 42 -12.467285 2 N px 340 11.364911 13 C py 284 10.820337 11 O s 43 8.801466 2 N py 258 8.539569 10 N px Vector 135 Occ=0.000000D+00 E= 6.892704D-01 MO Center= 6.1D-01, -1.3D-01, -2.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 20.048190 6 C s 95 -17.448431 4 C s 14 10.458465 1 O s 68 -9.122524 3 O s 178 7.834763 7 C py 42 -7.322183 2 N px 284 -6.725620 11 O s 43 6.553017 2 N py 123 -6.442711 5 C px 177 -6.164055 7 C px Vector 136 Occ=0.000000D+00 E= 6.958448D-01 MO Center= 3.6D-01, -5.3D-01, -5.2D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 21.115627 6 C s 95 -18.338035 4 C s 97 -6.998113 4 C py 14 6.884775 1 O s 123 -5.913425 5 C px 177 -5.569806 7 C px 178 5.494846 7 C py 41 -5.357453 2 N s 421 4.949476 19 H s 232 -4.294467 9 C py Vector 137 Occ=0.000000D+00 E= 7.005203D-01 MO Center= 1.1D+00, -6.5D-01, 8.2D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 17.063490 6 C s 95 -14.516354 4 C s 41 -10.127562 2 N s 97 -7.806877 4 C py 232 -7.405957 9 C py 14 6.297956 1 O s 178 5.313621 7 C py 98 -4.737588 4 C pz 96 -4.488981 4 C px 43 4.195001 2 N py Vector 138 Occ=0.000000D+00 E= 7.140027D-01 MO Center= 3.9D-01, 5.7D-01, 3.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 6.450030 2 N s 149 -6.297885 6 C s 257 6.157479 10 N s 95 5.041836 4 C s 336 4.103650 13 C py 284 -3.371178 11 O s 177 3.331468 7 C px 68 -3.267676 3 O s 340 3.273062 13 C py 311 -2.827529 12 O s Vector 139 Occ=0.000000D+00 E= 7.186131D-01 MO Center= 4.3D-01, -6.5D-01, 1.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 6.905663 2 N s 95 -5.371957 4 C s 340 -5.305058 13 C py 14 -5.065368 1 O s 97 4.202165 4 C py 43 -4.137192 2 N py 311 3.787057 12 O s 258 -3.661624 10 N px 149 3.269306 6 C s 401 3.098373 17 H s Vector 140 Occ=0.000000D+00 E= 7.261159D-01 MO Center= 1.0D+00, 4.2D-01, 4.7D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 231 6.386460 9 C px 118 -5.048160 5 C s 149 -4.846862 6 C s 177 -3.915225 7 C px 178 -3.840107 7 C py 258 -3.834304 10 N px 150 3.610932 6 C px 96 3.416976 4 C px 340 -3.379399 13 C py 41 3.319116 2 N s Vector 141 Occ=0.000000D+00 E= 7.467517D-01 MO Center= 2.1D-01, -1.2D-01, 1.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 18.475511 4 C s 149 -18.098212 6 C s 257 -9.291808 10 N s 340 7.841437 13 C py 177 7.105791 7 C px 284 5.987319 11 O s 178 -4.670821 7 C py 230 4.652730 9 C s 258 4.412803 10 N px 336 3.779806 13 C py Vector 142 Occ=0.000000D+00 E= 7.509166D-01 MO Center= 1.0D+00, -3.3D-01, 1.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -8.326246 6 C s 95 8.208226 4 C s 14 4.837850 1 O s 124 4.362022 5 C py 172 -3.715560 7 C s 42 -3.514790 2 N px 91 3.436458 4 C s 232 3.157293 9 C py 147 3.064780 6 C py 43 2.951787 2 N py Vector 143 Occ=0.000000D+00 E= 7.622621D-01 MO Center= 6.9D-02, -3.3D-02, 4.9D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.719617 4 C s 149 -13.539814 6 C s 340 8.217142 13 C py 68 -6.491660 3 O s 42 -5.662684 2 N px 14 5.527531 1 O s 150 4.479056 6 C px 339 -3.712075 13 C px 231 3.688487 9 C px 43 3.531491 2 N py Vector 144 Occ=0.000000D+00 E= 7.773374D-01 MO Center= 1.2D-01, -5.7D-02, -2.6D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.484653 4 C s 149 -15.396962 6 C s 284 8.785795 11 O s 177 8.296901 7 C px 311 -6.993369 12 O s 41 -6.807148 2 N s 258 6.672551 10 N px 340 6.394766 13 C py 260 5.600582 10 N pz 150 -5.129358 6 C px Vector 145 Occ=0.000000D+00 E= 7.903193D-01 MO Center= -1.6D-01, -1.2D-01, 1.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.831902 6 C s 411 -5.487620 18 H s 95 -5.112685 4 C s 233 -4.039542 9 C pz 97 3.942865 4 C py 232 -3.853469 9 C py 177 -3.662032 7 C px 257 3.514336 10 N s 339 -3.479591 13 C px 123 -3.370317 5 C px Vector 146 Occ=0.000000D+00 E= 7.962317D-01 MO Center= -1.7D-01, 2.1D-01, -1.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.613099 10 N s 149 -5.068804 6 C s 233 4.382911 9 C pz 260 -4.136727 10 N pz 259 -3.875428 10 N py 338 -3.792472 13 C s 172 -3.531674 7 C s 341 -3.426403 13 C pz 95 3.367191 4 C s 284 -3.332098 11 O s Vector 147 Occ=0.000000D+00 E= 8.037456D-01 MO Center= 4.1D-01, -6.1D-01, 2.8D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.922000 10 N s 41 6.786089 2 N s 227 4.549684 9 C px 232 -3.788402 9 C py 411 -3.466541 18 H s 233 -3.411218 9 C pz 97 3.304690 4 C py 95 -3.056129 4 C s 173 3.026140 7 C px 124 -2.882431 5 C py Vector 148 Occ=0.000000D+00 E= 8.096917D-01 MO Center= 8.2D-01, -8.2D-01, -1.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.733113 2 N s 97 6.513502 4 C py 340 -5.834520 13 C py 124 -4.963881 5 C py 14 -4.134184 1 O s 232 3.771909 9 C py 381 -3.514660 15 H s 150 -3.458238 6 C px 119 3.364071 5 C px 95 -3.264891 4 C s Vector 149 Occ=0.000000D+00 E= 8.261942D-01 MO Center= 2.7D-01, -4.9D-01, -2.3D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 5.370083 5 C py 381 4.359415 15 H s 257 -3.811425 10 N s 334 3.808362 13 C s 120 3.661508 5 C py 41 -3.622746 2 N s 365 3.406063 14 O s 149 3.195927 6 C s 123 -3.126884 5 C px 226 -3.029790 9 C s Vector 150 Occ=0.000000D+00 E= 8.324490D-01 MO Center= 2.7D-01, -2.4D-01, -3.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.364678 10 N s 95 -4.698738 4 C s 150 -3.832040 6 C px 124 -3.602963 5 C py 381 -3.411115 15 H s 149 3.356801 6 C s 120 -3.273977 5 C py 227 3.139203 9 C px 334 2.746262 13 C s 173 2.723402 7 C px Vector 151 Occ=0.000000D+00 E= 8.456356D-01 MO Center= 7.9D-01, -3.2D-01, -5.6D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 7.357304 6 C px 95 7.100372 4 C s 145 -6.176955 6 C s 149 -6.006658 6 C s 41 -4.722405 2 N s 93 -4.724666 4 C py 146 4.381503 6 C px 42 -4.338428 2 N px 120 4.266742 5 C py 174 -4.195666 7 C py Vector 152 Occ=0.000000D+00 E= 8.539319D-01 MO Center= 1.7D+00, 3.0D-01, 4.9D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 11.649182 6 C px 95 9.342143 4 C s 231 8.361838 9 C px 149 -8.057124 6 C s 392 -5.391946 16 H s 391 -4.968220 16 H s 96 4.363688 4 C px 118 3.975688 5 C s 42 -3.821574 2 N px 258 -3.699940 10 N px Vector 153 Occ=0.000000D+00 E= 8.791646D-01 MO Center= 1.2D+00, 6.8D-01, 6.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -6.575889 10 N s 95 6.200436 4 C s 149 -5.248773 6 C s 145 4.752096 6 C s 150 4.543503 6 C px 97 3.483630 4 C py 124 -2.745773 5 C py 258 -2.699591 10 N px 259 2.667656 10 N py 231 2.613753 9 C px Vector 154 Occ=0.000000D+00 E= 8.872667D-01 MO Center= 5.4D-01, 3.0D-01, 9.2D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 173 4.537938 7 C px 227 4.364866 9 C px 365 4.128423 14 O s 41 -3.946681 2 N s 229 3.815819 9 C pz 336 3.030062 13 C py 145 -2.987396 6 C s 147 -2.329412 6 C py 335 2.323529 13 C px 68 2.307604 3 O s Vector 155 Occ=0.000000D+00 E= 8.998803D-01 MO Center= 1.4D+00, -7.8D-01, 2.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.159871 6 C s 119 -4.906429 5 C px 147 -4.322666 6 C py 124 -3.927164 5 C py 150 3.929295 6 C px 284 -3.397148 11 O s 118 -2.900504 5 C s 391 -2.902053 16 H s 258 -2.615625 10 N px 92 -2.437604 4 C px Vector 156 Occ=0.000000D+00 E= 9.076130D-01 MO Center= 9.5D-01, -3.4D-01, 1.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.651419 6 C s 95 -9.046393 4 C s 227 -8.063011 9 C px 257 -7.843518 10 N s 118 7.316008 5 C s 173 -6.058804 7 C px 177 -6.036867 7 C px 147 5.588596 6 C py 91 -5.333561 4 C s 336 -4.695109 13 C py Vector 157 Occ=0.000000D+00 E= 9.318004D-01 MO Center= 7.9D-01, 5.1D-01, 4.5D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 13.157445 10 N s 226 -8.598727 9 C s 232 -6.109456 9 C py 118 4.609039 5 C s 311 -3.977612 12 O s 172 -3.720132 7 C s 145 3.545773 6 C s 231 3.523634 9 C px 174 2.846355 7 C py 147 2.787188 6 C py Vector 158 Occ=0.000000D+00 E= 9.352485D-01 MO Center= 1.1D+00, -3.0D-01, 8.4D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -18.497600 6 C s 95 16.981397 4 C s 118 10.241305 5 C s 92 -6.870943 4 C px 150 6.632108 6 C px 231 5.674032 9 C px 172 -4.990370 7 C s 230 4.682486 9 C s 178 -4.614182 7 C py 334 -4.528394 13 C s Vector 159 Occ=0.000000D+00 E= 9.443444D-01 MO Center= -1.8D-01, -3.4D-01, -5.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 10.231222 2 N s 149 10.049696 6 C s 95 -9.658135 4 C s 91 -6.849769 4 C s 92 6.575244 4 C px 118 -6.569150 5 C s 336 -4.831019 13 C py 145 4.661640 6 C s 43 4.344169 2 N py 37 3.900764 2 N s Vector 160 Occ=0.000000D+00 E= 9.666798D-01 MO Center= 9.4D-01, 1.0D-01, 4.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.970687 4 C s 91 7.527494 4 C s 149 -7.512483 6 C s 41 -7.007404 2 N s 172 5.771181 7 C s 203 -5.533472 8 O s 177 5.413616 7 C px 119 3.521434 5 C px 228 -3.166259 9 C py 230 2.768249 9 C s Vector 161 Occ=0.000000D+00 E= 9.747796D-01 MO Center= 3.5D-01, -1.2D+00, -3.0D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.617582 2 N s 91 -8.554523 4 C s 93 6.810027 4 C py 119 -4.982311 5 C px 92 -4.457769 4 C px 118 4.390023 5 C s 97 4.243307 4 C py 334 -4.111306 13 C s 120 -3.081419 5 C py 382 3.020449 15 H s Vector 162 Occ=0.000000D+00 E= 9.831018D-01 MO Center= 3.6D-01, 1.3D-01, 1.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 12.505259 9 C s 95 8.093345 4 C s 149 -7.473802 6 C s 173 5.443038 7 C px 257 -5.211435 10 N s 172 -5.048488 7 C s 232 4.608092 9 C py 93 4.570678 4 C py 91 4.434230 4 C s 178 -3.903972 7 C py Vector 163 Occ=0.000000D+00 E= 9.942956D-01 MO Center= 1.3D+00, 1.9D-01, 2.6D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.054483 4 C s 173 -9.891886 7 C px 149 -9.585004 6 C s 147 7.301459 6 C py 203 6.583222 8 O s 91 5.902002 4 C s 172 -5.711402 7 C s 119 5.627184 5 C px 93 -5.596161 4 C py 145 5.062186 6 C s Vector 164 Occ=0.000000D+00 E= 1.004018D+00 MO Center= 3.6D-02, 7.2D-01, 2.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.086231 6 C s 228 -8.136031 9 C py 118 -7.925163 5 C s 174 6.693232 7 C py 334 -5.426230 13 C s 92 4.898206 4 C px 149 4.497873 6 C s 95 -4.185351 4 C s 229 -4.116310 9 C pz 337 -3.503755 13 C pz Vector 165 Occ=0.000000D+00 E= 1.012251D+00 MO Center= 4.4D-02, -1.1D-02, -2.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.980992 13 C s 118 -5.064372 5 C s 92 4.622023 4 C px 232 4.536331 9 C py 257 -3.991389 10 N s 93 -3.843445 4 C py 226 -3.663770 9 C s 336 -3.276370 13 C py 365 3.119695 14 O s 340 -3.012920 13 C py Vector 166 Occ=0.000000D+00 E= 1.020454D+00 MO Center= -5.0D-01, -1.7D+00, -6.9D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -12.170434 6 C s 95 11.645087 4 C s 91 5.372853 4 C s 41 -5.327367 2 N s 98 -3.920962 4 C pz 178 -3.632634 7 C py 123 3.426814 5 C px 230 3.336680 9 C s 341 3.233751 13 C pz 177 3.162396 7 C px Vector 167 Occ=0.000000D+00 E= 1.026167D+00 MO Center= -1.9D-01, 1.2D-01, 2.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 24.595202 6 C s 95 -20.932486 4 C s 177 -7.219053 7 C px 231 -6.978835 9 C px 257 -5.955636 10 N s 178 4.837765 7 C py 123 -4.148239 5 C px 203 3.755075 8 O s 338 3.722184 13 C s 174 -3.533046 7 C py Vector 168 Occ=0.000000D+00 E= 1.029862D+00 MO Center= 2.5D-02, 1.1D+00, 3.6D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.511144 6 C s 257 -6.406494 10 N s 95 -6.041415 4 C s 203 5.876315 8 O s 174 -5.260226 7 C py 177 -4.714767 7 C px 340 -4.348514 13 C py 232 4.295758 9 C py 92 -2.919646 4 C px 145 -2.818571 6 C s Vector 169 Occ=0.000000D+00 E= 1.055391D+00 MO Center= 2.5D-02, 4.8D-01, -3.3D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.362118 7 C s 203 -6.462717 8 O s 174 5.179655 7 C py 227 -4.083106 9 C px 95 4.006382 4 C s 229 -2.635191 9 C pz 118 2.477783 5 C s 149 -2.340936 6 C s 257 -2.312969 10 N s 175 2.174466 7 C pz Vector 170 Occ=0.000000D+00 E= 1.070360D+00 MO Center= -1.5D-01, -9.1D-01, -1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.567699 2 N s 149 8.174217 6 C s 95 -7.755203 4 C s 226 7.370620 9 C s 172 -6.382647 7 C s 68 -4.195926 3 O s 145 3.416677 6 C s 173 3.267118 7 C px 340 2.794799 13 C py 146 -2.759279 6 C px Vector 171 Occ=0.000000D+00 E= 1.090081D+00 MO Center= 2.3D-01, 8.2D-01, 2.9D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.688091 10 N s 226 7.134020 9 C s 365 -3.977829 14 O s 95 -3.759531 4 C s 149 3.741624 6 C s 145 3.207930 6 C s 172 -3.070295 7 C s 334 -3.042086 13 C s 311 -2.957664 12 O s 118 -2.905864 5 C s Vector 172 Occ=0.000000D+00 E= 1.097911D+00 MO Center= 5.1D-01, -4.4D-01, 1.2D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.519091 4 C s 149 -11.623022 6 C s 91 -8.755276 4 C s 334 7.966479 13 C s 41 -7.397382 2 N s 178 -4.872378 7 C py 230 4.147701 9 C s 93 -4.064111 4 C py 120 4.064238 5 C py 231 3.533417 9 C px Vector 173 Occ=0.000000D+00 E= 1.114907D+00 MO Center= 6.1D-01, 8.5D-01, 4.1D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.250847 6 C s 118 -7.880502 5 C s 257 6.950262 10 N s 174 6.693309 7 C py 173 -6.395194 7 C px 91 5.466800 4 C s 227 -5.217980 9 C px 340 -4.969729 13 C py 284 -4.599756 11 O s 334 -4.349977 13 C s Vector 174 Occ=0.000000D+00 E= 1.126183D+00 MO Center= 4.9D-01, -1.3D-01, 2.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.871896 5 C s 91 -7.856326 4 C s 145 -6.077556 6 C s 149 -4.601096 6 C s 119 -4.534447 5 C px 146 4.336919 6 C px 172 4.084721 7 C s 95 4.056173 4 C s 92 -3.633273 4 C px 340 2.551273 13 C py Vector 175 Occ=0.000000D+00 E= 1.141304D+00 MO Center= 6.2D-01, -3.2D-01, 2.2D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 12.174453 6 C s 172 -10.566143 7 C s 226 9.038174 9 C s 334 -7.353800 13 C s 91 7.195673 4 C s 146 -6.813607 6 C px 174 6.746657 7 C py 95 6.684821 4 C s 118 -6.701060 5 C s 149 -6.657599 6 C s Vector 176 Occ=0.000000D+00 E= 1.154373D+00 MO Center= 2.9D-01, 5.7D-01, 7.7D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -16.763269 6 C s 95 15.373635 4 C s 172 -13.368243 7 C s 226 10.701021 9 C s 91 6.489548 4 C s 173 6.426699 7 C px 227 6.447447 9 C px 118 -5.936294 5 C s 178 -5.774371 7 C py 231 4.612407 9 C px Vector 177 Occ=0.000000D+00 E= 1.162035D+00 MO Center= -4.7D-03, -1.1D-01, -1.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.791390 13 C s 227 6.246519 9 C px 172 -4.788409 7 C s 118 4.314599 5 C s 229 3.720131 9 C pz 174 -3.612968 7 C py 91 -3.335295 4 C s 336 3.345761 13 C py 173 3.257007 7 C px 145 -2.946479 6 C s Vector 178 Occ=0.000000D+00 E= 1.190584D+00 MO Center= -3.1D-01, 4.7D-01, -5.4D-03, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 12.128995 9 C s 172 -9.365785 7 C s 334 -5.849902 13 C s 95 -5.580155 4 C s 149 4.576266 6 C s 91 4.405070 4 C s 335 -4.296672 13 C px 173 4.244639 7 C px 227 4.008665 9 C px 177 -3.061004 7 C px Vector 179 Occ=0.000000D+00 E= 1.206233D+00 MO Center= 3.3D-02, -2.8D-01, -1.2D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 6.314128 6 C s 311 -3.761817 12 O s 149 -3.500858 6 C s 95 3.425417 4 C s 336 2.821743 13 C py 91 2.797615 4 C s 172 -2.789493 7 C s 118 -2.749814 5 C s 257 2.637549 10 N s 146 -2.511072 6 C px Vector 180 Occ=0.000000D+00 E= 1.212553D+00 MO Center= 1.8D-01, 1.5D-01, 5.5D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 13.308144 5 C s 145 -13.095803 6 C s 120 5.552846 5 C py 146 5.240536 6 C px 91 -4.478335 4 C s 172 4.341607 7 C s 92 -4.282456 4 C px 41 -3.972500 2 N s 174 -3.732359 7 C py 253 3.300069 10 N s Vector 181 Occ=0.000000D+00 E= 1.224866D+00 MO Center= -6.8D-01, -3.7D-01, -8.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 4.340522 2 N s 118 4.136525 5 C s 91 -3.282076 4 C s 311 2.595712 12 O s 253 -2.516451 10 N s 340 -2.398125 13 C py 177 -2.324368 7 C px 124 -2.170331 5 C py 14 -1.974200 1 O s 39 -1.958165 2 N py Vector 182 Occ=0.000000D+00 E= 1.228313D+00 MO Center= -1.6D-01, -1.1D+00, -2.0D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -19.048134 6 C s 95 17.443762 4 C s 91 -7.493714 4 C s 118 7.284642 5 C s 41 -6.763293 2 N s 226 5.291562 9 C s 178 -5.017976 7 C py 231 4.714768 9 C px 145 -4.670368 6 C s 177 4.685653 7 C px Vector 183 Occ=0.000000D+00 E= 1.236383D+00 MO Center= -1.9D-01, 4.5D-01, 2.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.855741 7 C s 149 5.635378 6 C s 95 -5.278749 4 C s 118 4.094754 5 C s 145 -3.955991 6 C s 226 -3.945619 9 C s 340 -2.839241 13 C py 334 -2.698781 13 C s 146 2.309273 6 C px 178 2.222881 7 C py Vector 184 Occ=0.000000D+00 E= 1.242963D+00 MO Center= 3.2D-01, 4.4D-01, 4.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 3.937913 12 O s 334 -3.438927 13 C s 172 3.353156 7 C s 91 3.208660 4 C s 203 -2.932733 8 O s 93 2.903403 4 C py 145 -2.673495 6 C s 179 2.619903 7 C pz 14 2.493087 1 O s 227 2.471687 9 C px Vector 185 Occ=0.000000D+00 E= 1.253852D+00 MO Center= -2.5D-01, -8.7D-01, -1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.842142 6 C s 118 -10.051642 5 C s 91 9.304757 4 C s 149 -7.306074 6 C s 334 -5.878503 13 C s 95 5.775759 4 C s 172 -4.520775 7 C s 37 -4.159524 2 N s 146 -4.135257 6 C px 174 3.725476 7 C py Vector 186 Occ=0.000000D+00 E= 1.254432D+00 MO Center= 3.4D-01, 5.2D-02, 3.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.702559 6 C s 95 -9.649816 4 C s 172 7.614302 7 C s 145 -6.673898 6 C s 178 6.141101 7 C py 232 -5.052734 9 C py 91 -4.482401 4 C s 257 3.991186 10 N s 203 -3.765835 8 O s 334 3.638988 13 C s Vector 187 Occ=0.000000D+00 E= 1.257117D+00 MO Center= -9.5D-02, -3.1D-01, -2.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 10.007477 5 C s 149 -9.372398 6 C s 95 8.180169 4 C s 91 -6.999307 4 C s 145 -5.286539 6 C s 232 5.284361 9 C py 365 4.504882 14 O s 178 -4.411963 7 C py 231 3.827053 9 C px 92 -3.658629 4 C px Vector 188 Occ=0.000000D+00 E= 1.263879D+00 MO Center= -3.9D-01, -5.9D-01, -4.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -5.919504 9 C s 149 5.873622 6 C s 173 -4.958342 7 C px 95 -4.869468 4 C s 227 -4.066298 9 C px 177 -3.843981 7 C px 92 3.648462 4 C px 257 -3.081344 10 N s 203 3.044368 8 O s 119 2.704826 5 C px Vector 189 Occ=0.000000D+00 E= 1.274629D+00 MO Center= 5.7D-01, 3.6D-01, 1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.328283 6 C s 145 -10.116279 6 C s 95 -9.924440 4 C s 118 4.825911 5 C s 119 4.629013 5 C px 174 -4.215759 7 C py 203 4.069428 8 O s 120 3.977686 5 C py 177 -3.897642 7 C px 146 3.779072 6 C px Vector 190 Occ=0.000000D+00 E= 1.277645D+00 MO Center= 8.8D-01, 6.7D-01, 5.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 12.408190 6 C s 95 -10.251314 4 C s 145 6.311965 6 C s 91 -5.846703 4 C s 14 -5.381865 1 O s 231 -4.833638 9 C px 179 4.282765 7 C pz 233 -4.150214 9 C pz 119 -3.897635 5 C px 178 3.820055 7 C py Vector 191 Occ=0.000000D+00 E= 1.287649D+00 MO Center= -1.9D-01, -8.6D-02, -1.8D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -20.892211 6 C s 95 19.877635 4 C s 145 7.322339 6 C s 178 -6.277315 7 C py 340 6.112813 13 C py 257 -4.965543 10 N s 284 4.927447 11 O s 226 -4.629272 9 C s 230 4.643739 9 C s 231 4.621544 9 C px Vector 192 Occ=0.000000D+00 E= 1.307773D+00 MO Center= -4.9D-01, 5.2D-01, -5.7D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.137880 6 C s 95 -9.740273 4 C s 226 6.745855 9 C s 284 6.183342 11 O s 172 -5.385354 7 C s 173 5.074631 7 C px 93 -4.062242 4 C py 227 3.714614 9 C px 231 -3.729260 9 C px 257 -3.638837 10 N s Vector 193 Occ=0.000000D+00 E= 1.310333D+00 MO Center= -5.3D-01, -5.6D-01, -9.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.169261 6 C s 257 6.606469 10 N s 172 -6.467101 7 C s 118 -5.837699 5 C s 120 -3.889010 5 C py 146 -3.436545 6 C px 14 3.213243 1 O s 91 3.132457 4 C s 232 -2.882633 9 C py 93 2.803486 4 C py Vector 194 Occ=0.000000D+00 E= 1.312116D+00 MO Center= -4.2D-01, -1.5D-01, -3.2D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.544033 4 C s 118 9.968780 5 C s 149 -9.915581 6 C s 172 8.973292 7 C s 226 -7.857571 9 C s 91 -6.469178 4 C s 227 -5.914424 9 C px 68 -5.688305 3 O s 173 -5.602311 7 C px 145 -5.041656 6 C s Vector 195 Occ=0.000000D+00 E= 1.326812D+00 MO Center= -1.1D-02, 9.3D-01, 1.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 10.097133 12 O s 284 -8.504704 11 O s 334 6.927164 13 C s 172 -6.132311 7 C s 365 -5.948713 14 O s 258 -5.809724 10 N px 254 -4.878335 10 N px 260 -4.590743 10 N pz 256 -4.506449 10 N pz 227 4.169050 9 C px Vector 196 Occ=0.000000D+00 E= 1.330676D+00 MO Center= -1.6D-01, -1.4D-01, -1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -18.997333 6 C s 95 17.303149 4 C s 257 -5.862598 10 N s 178 -5.299635 7 C py 177 4.582893 7 C px 311 4.575698 12 O s 232 4.535508 9 C py 230 4.148868 9 C s 147 -3.902953 6 C py 233 3.440825 9 C pz Vector 197 Occ=0.000000D+00 E= 1.338725D+00 MO Center= -3.0D-01, -6.2D-01, -3.1D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -9.116895 5 C s 14 8.669125 1 O s 68 -7.741622 3 O s 92 6.844142 4 C px 42 -6.632444 2 N px 226 -6.328372 9 C s 334 6.158105 13 C s 38 -5.699827 2 N px 311 -5.230895 12 O s 43 4.870057 2 N py Vector 198 Occ=0.000000D+00 E= 1.347850D+00 MO Center= 2.2D-01, 6.4D-02, 1.2D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.412806 13 C s 228 5.011833 9 C py 172 4.865973 7 C s 41 4.663608 2 N s 174 -4.641012 7 C py 118 -4.518175 5 C s 253 -4.074203 10 N s 97 3.901118 4 C py 145 -3.747753 6 C s 258 -3.753603 10 N px Vector 199 Occ=0.000000D+00 E= 1.361903D+00 MO Center= -7.4D-01, -1.0D-01, -2.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -13.656745 6 C s 95 12.745591 4 C s 232 5.931993 9 C py 257 -5.574125 10 N s 118 -5.412647 5 C s 178 -5.385023 7 C py 14 5.234342 1 O s 41 -4.192569 2 N s 91 4.120618 4 C s 339 -3.800054 13 C px Vector 200 Occ=0.000000D+00 E= 1.365434D+00 MO Center= 3.9D-01, -4.8D-01, 1.1D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 14.492119 7 C s 227 -8.318559 9 C px 226 -7.018023 9 C s 145 -5.390625 6 C s 334 -5.142372 13 C s 173 -4.890805 7 C px 95 -4.352745 4 C s 149 4.315002 6 C s 254 3.693831 10 N px 174 -3.051130 7 C py Vector 201 Occ=0.000000D+00 E= 1.383300D+00 MO Center= 4.2D-01, 1.8D-02, 4.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 11.944923 5 C s 145 -10.043611 6 C s 172 9.058487 7 C s 226 -5.907443 9 C s 92 -5.677365 4 C px 14 -4.792203 1 O s 120 4.450857 5 C py 146 4.469520 6 C px 227 -3.903492 9 C px 311 -3.879729 12 O s Vector 202 Occ=0.000000D+00 E= 1.394934D+00 MO Center= -5.7D-01, 4.3D-01, -2.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 8.428685 9 C px 149 -6.534805 6 C s 172 -5.511614 7 C s 95 5.368662 4 C s 334 5.360238 13 C s 173 5.203963 7 C px 253 5.032622 10 N s 42 -4.421482 2 N px 340 4.212605 13 C py 284 -4.168194 11 O s Vector 203 Occ=0.000000D+00 E= 1.399611D+00 MO Center= -8.9D-02, -7.9D-01, -2.5D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 13.991941 6 C s 172 -9.406657 7 C s 118 -9.169506 5 C s 37 7.993571 2 N s 41 7.185171 2 N s 120 -6.282797 5 C py 93 5.983291 4 C py 146 -5.397840 6 C px 68 -5.029635 3 O s 149 -4.729065 6 C s Vector 204 Occ=0.000000D+00 E= 1.411193D+00 MO Center= 5.4D-01, -1.2D-01, -1.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.970402 4 C s 145 -4.973978 6 C s 334 -4.941347 13 C s 118 4.878217 5 C s 147 4.680102 6 C py 93 4.030313 4 C py 119 3.658526 5 C px 284 3.215674 11 O s 365 -3.058591 14 O s 172 -3.038189 7 C s Vector 205 Occ=0.000000D+00 E= 1.419060D+00 MO Center= 7.2D-02, 1.5D-01, 5.0D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 4.498482 13 C py 257 -4.229796 10 N s 334 4.086704 13 C s 41 3.997774 2 N s 365 -3.842561 14 O s 145 3.712312 6 C s 68 -3.386032 3 O s 172 -3.265614 7 C s 254 -3.250763 10 N px 311 2.971934 12 O s Vector 206 Occ=0.000000D+00 E= 1.436013D+00 MO Center= 2.2D-01, -1.5D-01, 3.4D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 11.897866 13 C s 226 -6.668382 9 C s 14 6.381763 1 O s 93 -5.686015 4 C py 68 -5.106062 3 O s 42 -4.909029 2 N px 91 -4.186928 4 C s 43 3.977389 2 N py 335 3.186813 13 C px 340 3.125939 13 C py Vector 207 Occ=0.000000D+00 E= 1.445477D+00 MO Center= 1.2D-01, 1.1D+00, 4.0D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -7.110743 13 C s 91 6.967254 4 C s 228 -6.877180 9 C py 172 -5.201474 7 C s 311 -5.215094 12 O s 253 5.173356 10 N s 119 5.058262 5 C px 340 4.839175 13 C py 147 4.702261 6 C py 174 4.592075 7 C py Vector 208 Occ=0.000000D+00 E= 1.463289D+00 MO Center= 6.6D-02, -7.2D-01, -2.7D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.735912 5 C s 226 -5.596266 9 C s 147 4.333629 6 C py 92 -4.078298 4 C px 173 -3.855747 7 C px 41 -3.807703 2 N s 120 3.549972 5 C py 42 3.508266 2 N px 257 3.386308 10 N s 68 3.024961 3 O s Vector 209 Occ=0.000000D+00 E= 1.477507D+00 MO Center= 3.0D-01, -3.8D-01, 7.2D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.567385 3 O s 42 6.620871 2 N px 14 -6.479833 1 O s 92 -6.312663 4 C px 336 6.075392 13 C py 95 -5.998958 4 C s 149 5.646809 6 C s 227 5.185662 9 C px 38 4.429446 2 N px 118 4.363889 5 C s Vector 210 Occ=0.000000D+00 E= 1.487279D+00 MO Center= 8.9D-01, -2.7D-01, 1.9D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 16.103387 4 C s 119 13.371797 5 C px 147 12.452263 6 C py 172 -11.144563 7 C s 92 10.007682 4 C px 145 8.788679 6 C s 174 8.569851 7 C py 173 -8.115062 7 C px 118 -8.062394 5 C s 95 6.355432 4 C s Vector 211 Occ=0.000000D+00 E= 1.502018D+00 MO Center= 3.0D-01, -4.9D-01, -5.8D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 9.087951 13 C s 145 -6.961703 6 C s 92 4.740047 4 C px 149 4.499664 6 C s 337 4.442998 13 C pz 93 -3.786772 4 C py 95 -3.765505 4 C s 119 3.653522 5 C px 226 -3.481655 9 C s 120 2.982601 5 C py Vector 212 Occ=0.000000D+00 E= 1.502972D+00 MO Center= 2.0D-01, -8.5D-01, -4.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 18.564442 13 C s 149 -11.790239 6 C s 95 11.508880 4 C s 93 -10.863230 4 C py 92 8.522836 4 C px 172 -7.342989 7 C s 91 -7.177992 4 C s 336 -5.694146 13 C py 119 4.865271 5 C px 120 4.489778 5 C py Vector 213 Occ=0.000000D+00 E= 1.521652D+00 MO Center= 2.8D-01, -1.3D-01, 1.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 15.694262 9 C s 173 10.205080 7 C px 118 -8.362521 5 C s 172 -7.510551 7 C s 147 -6.567059 6 C py 227 6.261195 9 C px 95 4.425210 4 C s 120 -4.159154 5 C py 257 -3.984315 10 N s 284 3.867607 11 O s Vector 214 Occ=0.000000D+00 E= 1.528216D+00 MO Center= 2.6D-01, -1.4D-01, 7.3D-03, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.549958 9 C s 41 7.198523 2 N s 284 6.355819 11 O s 68 -6.115120 3 O s 336 -5.616476 13 C py 91 -4.737850 4 C s 334 -4.353311 13 C s 337 -4.263974 13 C pz 258 3.852678 10 N px 257 -3.693416 10 N s Vector 215 Occ=0.000000D+00 E= 1.545208D+00 MO Center= 6.9D-01, -5.9D-01, 4.7D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 11.206880 4 C s 172 -10.274196 7 C s 118 -8.719636 5 C s 145 7.188337 6 C s 119 6.412511 5 C px 146 -4.727138 6 C px 227 4.315060 9 C px 381 -4.022733 15 H s 124 -3.818588 5 C py 120 -3.782639 5 C py Vector 216 Occ=0.000000D+00 E= 1.547488D+00 MO Center= -3.2D-01, 6.0D-01, -1.8D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.064137 6 C s 334 9.446346 13 C s 95 -8.581138 4 C s 145 -5.844702 6 C s 227 5.686305 9 C px 231 -3.824868 9 C px 421 3.694962 19 H s 173 3.518379 7 C px 254 -3.520556 10 N px 365 -3.403301 14 O s Vector 217 Occ=0.000000D+00 E= 1.553023D+00 MO Center= 3.4D-01, -1.4D-01, 6.8D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 12.525727 13 C s 226 -9.529444 9 C s 93 -6.960107 4 C py 149 -6.773430 6 C s 95 6.370794 4 C s 337 5.339218 13 C pz 147 5.168822 6 C py 335 4.800351 13 C px 173 -4.519586 7 C px 91 -4.369959 4 C s Vector 218 Occ=0.000000D+00 E= 1.572859D+00 MO Center= -1.2D-01, -3.0D-01, -1.4D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.435814 9 C s 172 -9.707136 7 C s 118 -8.971508 5 C s 173 7.376474 7 C px 227 6.869726 9 C px 257 3.811590 10 N s 145 3.604667 6 C s 92 3.506211 4 C px 149 3.359121 6 C s 95 -3.077220 4 C s Vector 219 Occ=0.000000D+00 E= 1.594238D+00 MO Center= 1.0D+00, 1.1D-01, 3.5D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.573459 4 C s 118 -6.175096 5 C s 334 5.342745 13 C s 150 -5.282536 6 C px 227 4.910204 9 C px 95 -4.377968 4 C s 173 3.757805 7 C px 257 3.525246 10 N s 336 3.415543 13 C py 68 3.366894 3 O s Vector 220 Occ=0.000000D+00 E= 1.611729D+00 MO Center= -5.4D-01, 7.7D-01, -2.5D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.837714 4 C s 334 -8.210452 13 C s 145 7.596014 6 C s 118 -6.521952 5 C s 284 5.103948 11 O s 172 -3.706636 7 C s 119 3.675298 5 C px 174 3.430699 7 C py 92 2.929075 4 C px 173 -2.931297 7 C px Vector 221 Occ=0.000000D+00 E= 1.613756D+00 MO Center= 8.4D-01, 5.8D-01, 5.0D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 8.892146 4 C s 227 8.676149 9 C px 336 7.164914 13 C py 172 -5.702479 7 C s 41 -4.554361 2 N s 95 4.459680 4 C s 173 4.435068 7 C px 334 4.323700 13 C s 149 -4.256653 6 C s 401 -3.502924 17 H s Vector 222 Occ=0.000000D+00 E= 1.636210D+00 MO Center= 1.5D-01, -1.3D-01, 7.6D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 9.171261 7 C s 226 -8.077505 9 C s 334 6.654574 13 C s 149 5.654921 6 C s 118 4.390910 5 C s 411 -3.690835 18 H s 95 -3.654095 4 C s 146 3.620115 6 C px 145 -3.588900 6 C s 173 -3.246283 7 C px Vector 223 Occ=0.000000D+00 E= 1.649203D+00 MO Center= 3.0D-01, -1.7D-01, -1.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 4.541590 11 O s 145 4.344740 6 C s 334 -4.127790 13 C s 150 -3.865172 6 C px 258 3.839578 10 N px 68 3.795670 3 O s 257 -3.344260 10 N s 42 3.310344 2 N px 231 -3.050534 9 C px 365 -3.004112 14 O s Vector 224 Occ=0.000000D+00 E= 1.679980D+00 MO Center= 2.6D-01, -5.2D-01, -2.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.614830 6 C s 95 -4.628071 4 C s 365 -3.600038 14 O s 177 -3.099126 7 C px 226 3.016130 9 C s 91 -2.729837 4 C s 150 2.660038 6 C px 391 -2.513645 16 H s 336 -2.418645 13 C py 199 -2.106737 8 O s Vector 225 Occ=0.000000D+00 E= 1.700283D+00 MO Center= -8.4D-02, 2.2D-01, -1.1D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.694997 4 C s 361 -3.212485 14 O s 334 -2.925033 13 C s 226 2.589117 9 C s 172 -1.956423 7 C s 336 1.655228 13 C py 340 -1.623699 13 C py 118 -1.537863 5 C s 124 -1.491790 5 C py 37 -1.471158 2 N s Vector 226 Occ=0.000000D+00 E= 1.714640D+00 MO Center= -2.3D-01, -1.1D+00, -2.9D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.449626 7 C s 226 -4.983572 9 C s 68 -3.396926 3 O s 123 -2.783382 5 C px 381 2.777639 15 H s 149 2.649705 6 C s 124 2.602625 5 C py 118 -2.553951 5 C s 340 2.537519 13 C py 42 -2.265401 2 N px Vector 227 Occ=0.000000D+00 E= 1.729150D+00 MO Center= 5.1D-01, 1.4D+00, 5.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 10.909189 10 N s 91 8.149078 4 C s 172 -6.789127 7 C s 336 5.522764 13 C py 253 5.396229 10 N s 232 -4.889830 9 C py 311 -3.901805 12 O s 334 -3.832614 13 C s 227 3.735374 9 C px 145 3.699515 6 C s Vector 228 Occ=0.000000D+00 E= 1.740384D+00 MO Center= -5.3D-01, 6.7D-02, -7.6D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.014131 6 C s 95 -5.501622 4 C s 411 -4.190640 18 H s 91 4.043858 4 C s 145 3.724759 6 C s 335 -3.491026 13 C px 410 -3.433882 18 H s 150 -2.959503 6 C px 338 2.618015 13 C s 233 -2.603556 9 C pz Vector 229 Occ=0.000000D+00 E= 1.753829D+00 MO Center= 6.6D-02, -3.6D-01, -3.9D-03, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.480166 6 C s 95 -5.224458 4 C s 68 -3.910902 3 O s 124 -3.310738 5 C py 257 -3.197975 10 N s 120 -3.161821 5 C py 411 -3.099816 18 H s 381 -2.827662 15 H s 380 -2.749033 15 H s 335 -2.694508 13 C px Vector 230 Occ=0.000000D+00 E= 1.784694D+00 MO Center= -2.4D-01, 2.5D-01, 1.7D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.641156 5 C s 257 -4.497497 10 N s 149 -3.663823 6 C s 95 3.475655 4 C s 37 -2.889613 2 N s 311 2.582299 12 O s 232 2.063130 9 C py 92 -1.947483 4 C px 421 -1.885109 19 H s 380 -1.722591 15 H s Vector 231 Occ=0.000000D+00 E= 1.794929D+00 MO Center= -1.9D-01, -1.2D+00, -3.7D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.719196 2 N s 284 4.604969 11 O s 93 4.520459 4 C py 172 3.560181 7 C s 334 -3.500679 13 C s 41 3.332972 2 N s 92 3.343558 4 C px 91 -3.177998 4 C s 257 -3.062013 10 N s 97 2.728991 4 C py Vector 232 Occ=0.000000D+00 E= 1.809092D+00 MO Center= -4.3D-02, 7.0D-01, 3.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 10.164121 4 C s 334 -10.002519 13 C s 257 9.028816 10 N s 311 -6.925259 12 O s 95 -6.147550 4 C s 149 5.526944 6 C s 118 -5.489350 5 C s 41 5.095292 2 N s 228 -4.867373 9 C py 150 -4.825624 6 C px Vector 233 Occ=0.000000D+00 E= 1.815370D+00 MO Center= -1.6D-01, -4.2D-01, -6.6D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 12.650009 9 C s 41 9.810592 2 N s 172 -8.059478 7 C s 95 -7.104961 4 C s 149 6.756759 6 C s 253 -3.939645 10 N s 173 3.910963 7 C px 14 -3.573723 1 O s 68 -3.555111 3 O s 93 3.482506 4 C py Vector 234 Occ=0.000000D+00 E= 1.829518D+00 MO Center= -6.7D-01, -1.6D+00, -4.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 15.274747 2 N s 226 -9.963613 9 C s 14 -7.309059 1 O s 95 -5.802756 4 C s 68 -5.705780 3 O s 97 5.586883 4 C py 149 5.456966 6 C s 334 5.413790 13 C s 172 4.285602 7 C s 10 4.040923 1 O s Vector 235 Occ=0.000000D+00 E= 1.841366D+00 MO Center= -2.5D-01, 1.3D+00, 4.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 13.022511 10 N s 91 -11.703509 4 C s 284 -8.423169 11 O s 118 8.241646 5 C s 334 7.742656 13 C s 253 -5.986141 10 N s 232 -5.932108 9 C py 145 -5.697974 6 C s 174 -4.883703 7 C py 146 4.484239 6 C px Vector 236 Occ=0.000000D+00 E= 1.854032D+00 MO Center= 7.9D-01, -3.2D-03, 2.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 17.159426 5 C s 145 -15.182660 6 C s 91 -12.275935 4 C s 172 10.552324 7 C s 95 -4.222856 4 C s 37 3.969647 2 N s 149 3.929488 6 C s 257 -3.408526 10 N s 340 -3.203760 13 C py 150 -2.940480 6 C px Vector 237 Occ=0.000000D+00 E= 1.862401D+00 MO Center= -4.6D-01, 1.6D-02, 2.0D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.510881 4 C s 118 -8.629391 5 C s 257 -7.601147 10 N s 226 7.125115 9 C s 145 5.633687 6 C s 253 -5.022900 10 N s 227 -4.876100 9 C px 14 -4.603157 1 O s 255 3.547912 10 N py 284 3.303803 11 O s Vector 238 Occ=0.000000D+00 E= 1.879016D+00 MO Center= -6.6D-02, 3.0D-01, 2.4D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 7.564013 12 O s 227 -5.858939 9 C px 173 -5.256584 7 C px 284 -4.957758 11 O s 336 -4.630137 13 C py 93 -4.598978 4 C py 41 4.340491 2 N s 257 -4.165686 10 N s 95 -4.004869 4 C s 258 -3.969901 10 N px Vector 239 Occ=0.000000D+00 E= 1.885749D+00 MO Center= 8.7D-02, 5.4D-01, -1.4D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.684004 6 C s 95 5.514102 4 C s 91 -3.900786 4 C s 145 3.361140 6 C s 390 -3.321943 16 H s 172 -2.563160 7 C s 92 -2.550046 4 C px 93 2.515149 4 C py 340 2.441511 13 C py 228 2.390917 9 C py Vector 240 Occ=0.000000D+00 E= 1.924934D+00 MO Center= -4.9D-01, -1.4D+00, -4.8D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.111836 1 O s 68 -8.108429 3 O s 42 -6.007679 2 N px 145 -4.520922 6 C s 43 4.370865 2 N py 311 2.977734 12 O s 284 -2.687620 11 O s 64 2.658368 3 O s 228 2.642668 9 C py 10 -2.605509 1 O s Vector 241 Occ=0.000000D+00 E= 1.941057D+00 MO Center= -3.3D-01, -6.5D-01, -8.9D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.286567 6 C s 68 -7.920250 3 O s 118 -7.724961 5 C s 14 6.982182 1 O s 149 -6.525580 6 C s 95 6.308886 4 C s 257 6.271431 10 N s 91 6.173488 4 C s 42 -6.080132 2 N px 334 -6.037068 13 C s Vector 242 Occ=0.000000D+00 E= 1.954002D+00 MO Center= 2.2D-01, 3.3D-01, 3.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 19.832055 6 C s 118 -17.305568 5 C s 334 -9.881772 13 C s 311 9.438987 12 O s 172 -9.295547 7 C s 93 7.952305 4 C py 41 7.665352 2 N s 284 -7.363515 11 O s 120 -7.045191 5 C py 91 6.825269 4 C s Vector 243 Occ=0.000000D+00 E= 1.972214D+00 MO Center= -2.3D-01, 3.7D-01, 1.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 10.264152 7 C s 226 -8.995789 9 C s 145 -8.605059 6 C s 118 8.281620 5 C s 93 -4.446767 4 C py 254 4.369837 10 N px 253 4.300813 10 N s 284 -4.088255 11 O s 14 -3.796229 1 O s 37 -3.639579 2 N s Vector 244 Occ=0.000000D+00 E= 1.992720D+00 MO Center= 4.0D-01, 9.8D-02, 5.8D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 10.510281 5 C s 145 -5.450582 6 C s 334 -5.441370 13 C s 257 -4.554508 10 N s 149 4.310717 6 C s 226 4.198719 9 C s 92 -4.131550 4 C px 380 -3.451036 15 H s 336 3.064559 13 C py 37 2.844562 2 N s Vector 245 Occ=0.000000D+00 E= 2.000594D+00 MO Center= 4.8D-01, 1.0D+00, 5.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.017487 6 C s 91 -2.830577 4 C s 255 2.718931 10 N py 228 2.565603 9 C py 227 -2.495092 9 C px 254 -2.479457 10 N px 334 2.427729 13 C s 253 -1.789498 10 N s 173 -1.704675 7 C px 37 1.649595 2 N s Vector 246 Occ=0.000000D+00 E= 2.013719D+00 MO Center= -5.2D-01, -5.9D-01, -5.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 9.709577 13 C s 118 -5.450339 5 C s 228 4.597502 9 C py 226 -3.834536 9 C s 38 -3.739014 2 N px 229 3.687697 9 C pz 336 3.280671 13 C py 365 2.877337 14 O s 10 2.356552 1 O s 254 -2.331428 10 N px Vector 247 Occ=0.000000D+00 E= 2.029943D+00 MO Center= -1.9D-02, -2.5D-01, -1.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 7.052768 5 C s 334 6.086452 13 C s 227 3.818492 9 C px 172 -3.768388 7 C s 41 3.454425 2 N s 226 -3.179651 9 C s 14 -3.010322 1 O s 91 -2.845321 4 C s 92 -2.807305 4 C px 37 -2.510611 2 N s Vector 248 Occ=0.000000D+00 E= 2.062616D+00 MO Center= -2.5D-01, 1.2D+00, 3.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 10.462455 7 C s 227 -9.442633 9 C px 173 -4.855149 7 C px 37 4.799588 2 N s 255 4.705740 10 N py 92 4.097606 4 C px 256 3.862052 10 N pz 307 -3.719061 12 O s 334 -3.462119 13 C s 253 -3.231291 10 N s Vector 249 Occ=0.000000D+00 E= 2.077250D+00 MO Center= -3.4D-01, -1.4D-01, -4.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.890588 6 C s 226 8.957516 9 C s 172 -7.587972 7 C s 336 -6.505011 13 C py 228 -6.409855 9 C py 174 5.655551 7 C py 91 -5.219901 4 C s 334 -4.525347 13 C s 337 -3.925175 13 C pz 229 -3.435446 9 C pz Vector 250 Occ=0.000000D+00 E= 2.094967D+00 MO Center= -4.9D-01, -9.2D-01, -3.9D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 10.441675 7 C s 92 -8.323192 4 C px 93 8.187245 4 C py 336 8.013735 13 C py 145 -7.449053 6 C s 118 7.308422 5 C s 226 -7.157581 9 C s 38 6.292234 2 N px 174 -5.081075 7 C py 119 -4.541078 5 C px Vector 251 Occ=0.000000D+00 E= 2.121092D+00 MO Center= -7.8D-03, 6.9D-01, 3.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.774836 6 C s 253 3.291614 10 N s 172 -3.107943 7 C s 254 3.073155 10 N px 336 2.959972 13 C py 228 -2.883744 9 C py 334 -2.829716 13 C s 257 -2.762601 10 N s 226 -2.579119 9 C s 91 2.554089 4 C s Vector 252 Occ=0.000000D+00 E= 2.142394D+00 MO Center= 3.2D-01, 4.2D-01, 5.7D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.331766 13 C s 149 -5.430284 6 C s 95 5.255997 4 C s 118 -3.174415 5 C s 93 -2.806521 4 C py 92 2.398549 4 C px 232 2.004027 9 C py 336 -1.973453 13 C py 256 -1.839142 10 N pz 226 -1.763966 9 C s Vector 253 Occ=0.000000D+00 E= 2.162458D+00 MO Center= 4.4D-02, -8.8D-01, -2.5D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 11.367943 7 C s 37 -8.174916 2 N s 145 -7.661987 6 C s 227 -7.305251 9 C px 118 6.483123 5 C s 226 -6.314309 9 C s 173 -5.109484 7 C px 149 4.844065 6 C s 95 -4.643903 4 C s 334 -4.395285 13 C s Vector 254 Occ=0.000000D+00 E= 2.170270D+00 MO Center= 9.7D-03, 4.4D-01, 3.1D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.336497 5 C s 145 -3.530398 6 C s 253 -3.449681 10 N s 37 -2.903796 2 N s 172 2.235474 7 C s 146 2.038208 6 C px 334 1.943344 13 C s 120 1.852780 5 C py 131 1.840949 5 C d -2 91 -1.793561 4 C s Vector 255 Occ=0.000000D+00 E= 2.182252D+00 MO Center= 1.7D-01, -9.9D-01, -5.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 7.943685 4 C px 118 -5.980705 5 C s 119 4.393645 5 C px 39 4.369398 2 N py 37 4.008684 2 N s 334 3.917480 13 C s 336 -3.405789 13 C py 93 -2.111891 4 C py 68 1.905357 3 O s 147 1.897039 6 C py Vector 256 Occ=0.000000D+00 E= 2.193944D+00 MO Center= 9.7D-02, 1.3D+00, 4.8D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.419176 9 C s 253 -8.849635 10 N s 334 -7.653784 13 C s 227 -5.382925 9 C px 145 4.415902 6 C s 118 -3.685087 5 C s 174 3.498525 7 C py 280 3.234177 11 O s 229 -2.982866 9 C pz 149 -2.824538 6 C s Vector 257 Occ=0.000000D+00 E= 2.248235D+00 MO Center= -4.6D-01, -5.6D-01, -4.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.883133 4 C s 37 -5.340901 2 N s 336 5.287816 13 C py 149 3.564891 6 C s 95 -3.194678 4 C s 172 -3.160715 7 C s 380 -3.043843 15 H s 390 2.324566 16 H s 131 -2.264753 5 C d -2 227 2.108279 9 C px Vector 258 Occ=0.000000D+00 E= 2.270684D+00 MO Center= -8.2D-01, -1.9D+00, -6.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.652932 9 C s 334 -2.729262 13 C s 149 2.382002 6 C s 95 -1.981556 4 C s 253 -1.893111 10 N s 118 1.724772 5 C s 91 -1.254950 4 C s 92 -1.060822 4 C px 390 1.015402 16 H s 119 -0.929918 5 C px Vector 259 Occ=0.000000D+00 E= 2.312936D+00 MO Center= -5.3D-02, 5.7D-01, 2.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.879148 6 C s 91 4.678906 4 C s 172 -4.287397 7 C s 95 4.231848 4 C s 334 -4.179458 13 C s 145 4.095354 6 C s 228 -4.007309 9 C py 253 4.007395 10 N s 336 3.401908 13 C py 174 3.257786 7 C py Vector 260 Occ=0.000000D+00 E= 2.337584D+00 MO Center= -4.4D-01, 1.1D+00, -2.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 -1.792299 9 C px 118 1.729719 5 C s 363 -1.596315 14 O py 172 1.482924 7 C s 365 1.489423 14 O s 258 -1.409014 10 N px 340 -1.335883 13 C py 336 1.303133 13 C py 173 -1.229264 7 C px 41 -1.202354 2 N s Vector 261 Occ=0.000000D+00 E= 2.376588D+00 MO Center= -3.5D-01, 9.1D-02, -4.7D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.510512 7 C s 145 -4.663698 6 C s 149 4.007106 6 C s 228 3.558235 9 C py 253 -3.473809 10 N s 227 -3.429611 9 C px 334 3.364295 13 C s 95 -3.085969 4 C s 118 2.742183 5 C s 173 -2.344963 7 C px Vector 262 Occ=0.000000D+00 E= 2.417623D+00 MO Center= -9.0D-01, -3.5D-01, -2.9D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.331014 13 C s 361 -2.818291 14 O s 227 -2.457738 9 C px 172 2.113292 7 C s 91 -2.057754 4 C s 149 1.958994 6 C s 337 -1.944802 13 C pz 173 -1.881840 7 C px 118 1.683609 5 C s 253 -1.465650 10 N s Vector 263 Occ=0.000000D+00 E= 2.443815D+00 MO Center= 8.4D-01, 6.7D-01, 2.6D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.879988 13 C s 199 9.008301 8 O s 226 -7.207711 9 C s 400 -6.379945 17 H s 91 -6.336584 4 C s 118 5.076838 5 C s 390 -4.202788 16 H s 228 3.761465 9 C py 380 3.355459 15 H s 162 3.108311 6 C d 2 Vector 264 Occ=0.000000D+00 E= 2.487689D+00 MO Center= -4.4D-01, 4.4D-01, -3.6D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.691290 6 C s 95 -2.094986 4 C s 172 1.929454 7 C s 226 -1.667757 9 C s 178 1.320009 7 C py 232 -1.302570 9 C py 400 -1.262371 17 H s 363 1.127221 14 O py 231 -1.058481 9 C px 203 -0.982958 8 O s Vector 265 Occ=0.000000D+00 E= 2.515651D+00 MO Center= -1.2D-01, 3.2D-01, -6.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 361 7.431022 14 O s 172 -5.943651 7 C s 199 5.307269 8 O s 149 -4.764096 6 C s 420 -4.435095 19 H s 337 4.231468 13 C pz 95 3.459311 4 C s 227 3.093879 9 C px 364 2.790501 14 O pz 174 -2.712439 7 C py Vector 266 Occ=0.000000D+00 E= 2.544217D+00 MO Center= 1.4D+00, 1.3D+00, 7.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 199 -6.161201 8 O s 172 6.118987 7 C s 203 -5.160199 8 O s 149 4.764366 6 C s 95 -4.677911 4 C s 178 3.527759 7 C py 174 3.437816 7 C py 361 3.396224 14 O s 173 3.140860 7 C px 201 3.034599 8 O py Vector 267 Occ=0.000000D+00 E= 2.560707D+00 MO Center= -4.2D-01, 4.0D-01, -9.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.590140 6 C s 95 -7.720123 4 C s 226 -6.263584 9 C s 336 6.259591 13 C py 420 -5.801376 19 H s 172 4.827587 7 C s 92 -4.131461 4 C px 365 -3.804811 14 O s 93 3.634816 4 C py 118 3.614275 5 C s Vector 268 Occ=0.000000D+00 E= 2.589715D+00 MO Center= 5.6D-01, 8.0D-01, 2.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.020827 7 C s 91 -7.230229 4 C s 334 6.553295 13 C s 226 -6.509962 9 C s 199 -4.145727 8 O s 400 4.120731 17 H s 420 2.836186 19 H s 390 -2.810926 16 H s 145 -2.794304 6 C s 365 2.596952 14 O s Vector 269 Occ=0.000000D+00 E= 2.629322D+00 MO Center= 1.6D+00, 1.1D+00, 7.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.633752 7 C s 95 -4.044215 4 C s 149 4.038503 6 C s 390 -3.622448 16 H s 189 3.269326 7 C d 2 162 3.108449 6 C d 2 226 -3.116759 9 C s 200 -2.728811 8 O px 380 2.633616 15 H s 361 2.404996 14 O s Vector 270 Occ=0.000000D+00 E= 2.701249D+00 MO Center= -6.3D-01, -1.2D+00, -3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.439417 2 N s 10 -5.231898 1 O s 91 -5.055920 4 C s 334 4.967198 13 C s 253 4.493089 10 N s 118 4.461782 5 C s 280 -3.443147 11 O s 12 -3.035915 1 O py 149 2.793810 6 C s 95 -2.755587 4 C s Vector 271 Occ=0.000000D+00 E= 2.719763D+00 MO Center= -2.3D-01, 1.2D+00, 6.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 7.448690 10 N s 307 -5.680071 12 O s 37 -3.873011 2 N s 10 3.677022 1 O s 91 3.156191 4 C s 255 2.836035 10 N py 173 -2.751295 7 C px 280 -2.545153 11 O s 309 2.468571 12 O py 257 -2.436882 10 N s Vector 272 Occ=0.000000D+00 E= 2.721984D+00 MO Center= -1.5D+00, -1.1D+00, -4.9D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.603869 2 N s 64 -6.280128 3 O s 149 4.795993 6 C s 336 -4.418084 13 C py 280 4.077910 11 O s 65 -4.043297 3 O px 95 -3.771774 4 C s 38 -3.660319 2 N px 227 -3.212625 9 C px 253 -3.029612 10 N s Vector 273 Occ=0.000000D+00 E= 2.748196D+00 MO Center= -9.3D-01, 1.2D+00, 3.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -9.903429 6 C s 95 9.590882 4 C s 172 -6.301661 7 C s 280 -5.992568 11 O s 254 -5.450126 10 N px 307 5.278229 12 O s 227 5.038544 9 C px 118 -4.840922 5 C s 334 4.309177 13 C s 256 -4.113063 10 N pz Vector 274 Occ=0.000000D+00 E= 2.782308D+00 MO Center= -3.9D-01, -1.3D+00, -3.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -7.783166 6 C s 95 7.140585 4 C s 38 -5.723956 2 N px 10 4.898463 1 O s 64 -4.672969 3 O s 39 4.531120 2 N py 14 3.640800 1 O s 92 3.604534 4 C px 231 2.876183 9 C px 12 2.814795 1 O py Vector 275 Occ=0.000000D+00 E= 2.823638D+00 MO Center= 1.7D-01, 3.8D-01, 3.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.229927 13 C s 95 -6.357708 4 C s 149 6.064099 6 C s 226 -4.271859 9 C s 92 4.160653 4 C px 91 -3.483626 4 C s 254 -3.268339 10 N px 307 3.251534 12 O s 93 -3.137500 4 C py 284 -3.146607 11 O s Vector 276 Occ=0.000000D+00 E= 2.849958D+00 MO Center= -6.1D-02, -3.4D-02, 1.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.830169 10 N s 41 4.863726 2 N s 149 -4.564716 6 C s 334 3.241918 13 C s 95 2.515192 4 C s 226 -2.495783 9 C s 91 -2.033050 4 C s 390 -2.005954 16 H s 14 -1.990588 1 O s 239 -1.907295 9 C d -2 Vector 277 Occ=0.000000D+00 E= 2.867920D+00 MO Center= -5.8D-01, -2.5D-01, 8.7D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.014878 2 N s 257 -6.921821 10 N s 149 -5.500676 6 C s 95 5.468650 4 C s 68 -3.537327 3 O s 91 -3.380256 4 C s 284 3.136243 11 O s 336 -3.118554 13 C py 226 2.602929 9 C s 340 2.571157 13 C py Vector 278 Occ=0.000000D+00 E= 2.930068D+00 MO Center= 1.6D+00, -3.3D-01, 4.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 -3.359373 2 N s 14 3.318782 1 O s 380 -3.239525 15 H s 334 -2.546699 13 C s 257 -2.194907 10 N s 145 2.120969 6 C s 91 2.085753 4 C s 390 -2.071775 16 H s 172 -2.034005 7 C s 120 -1.748075 5 C py Vector 279 Occ=0.000000D+00 E= 2.931728D+00 MO Center= 9.4D-01, -5.0D-01, 6.2D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.089611 10 N s 41 2.952857 2 N s 95 -2.585870 4 C s 334 -2.408884 13 C s 149 1.941196 6 C s 68 -1.723928 3 O s 284 -1.724657 11 O s 361 1.680209 14 O s 335 -1.507597 13 C px 243 -1.247048 9 C d 2 Vector 280 Occ=0.000000D+00 E= 3.005203D+00 MO Center= 8.6D-01, 3.6D-01, 3.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.902905 6 C s 95 -5.128873 4 C s 226 4.640946 9 C s 172 -3.229536 7 C s 257 -2.895246 10 N s 118 -2.284157 5 C s 231 -2.293034 9 C px 91 2.194205 4 C s 340 -1.867194 13 C py 150 -1.856282 6 C px Vector 281 Occ=0.000000D+00 E= 3.008012D+00 MO Center= 1.3D+00, 5.5D-02, 3.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.441637 6 C s 226 -4.199934 9 C s 95 4.170670 4 C s 173 -3.205456 7 C px 340 2.551836 13 C py 41 -2.417444 2 N s 257 2.258516 10 N s 14 2.125472 1 O s 232 -1.957284 9 C py 253 1.940433 10 N s Vector 282 Occ=0.000000D+00 E= 3.028753D+00 MO Center= -2.6D-03, 2.0D-01, -4.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.897027 13 C s 172 -5.791037 7 C s 340 3.568357 13 C py 95 3.306086 4 C s 92 3.203657 4 C px 93 -3.140557 4 C py 118 -2.932649 5 C s 226 2.899594 9 C s 227 2.796978 9 C px 149 -2.600512 6 C s Vector 283 Occ=0.000000D+00 E= 3.049949D+00 MO Center= 8.0D-01, -1.9D-01, 3.1D-03, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.530823 13 C s 145 -5.098146 6 C s 91 -4.844215 4 C s 93 -3.700978 4 C py 120 3.255471 5 C py 118 2.852806 5 C s 149 2.109624 6 C s 174 -1.992386 7 C py 336 -1.653664 13 C py 227 1.596943 9 C px Vector 284 Occ=0.000000D+00 E= 3.126315D+00 MO Center= 1.8D-01, -5.2D-02, 4.4D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.102016 6 C s 95 2.911785 4 C s 227 1.430138 9 C px 361 1.328813 14 O s 118 1.285463 5 C s 336 1.116328 13 C py 90 -1.032641 4 C pz 225 1.026865 9 C pz 334 -1.015412 13 C s 256 -0.987116 10 N pz Vector 285 Occ=0.000000D+00 E= 3.197510D+00 MO Center= 9.5D-01, -2.6D-01, 1.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.858039 7 C s 334 -3.223447 13 C s 340 2.661006 13 C py 199 -2.262865 8 O s 119 -2.025042 5 C px 146 2.034898 6 C px 253 1.904222 10 N s 42 -1.877008 2 N px 232 -1.883053 9 C py 95 1.849416 4 C s Vector 286 Occ=0.000000D+00 E= 3.215889D+00 MO Center= 1.4D+00, -7.0D-01, 1.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.728034 4 C s 145 4.623419 6 C s 120 -4.420283 5 C py 118 -4.210838 5 C s 146 -4.200526 6 C px 172 -2.607132 7 C s 257 2.452698 10 N s 93 2.316437 4 C py 336 2.306591 13 C py 162 1.946722 6 C d 2 Vector 287 Occ=0.000000D+00 E= 3.243242D+00 MO Center= 9.9D-01, -2.1D-01, 2.3D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.296330 4 C s 334 -1.841176 13 C s 257 1.472181 10 N s 361 1.370681 14 O s 337 1.271572 13 C pz 118 -1.085777 5 C s 336 1.089239 13 C py 93 1.077592 4 C py 335 -0.925889 13 C px 232 -0.898126 9 C py Vector 288 Occ=0.000000D+00 E= 3.294781D+00 MO Center= 3.0D-01, 1.2D-01, 9.1D-03, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.374532 13 C s 226 -5.237190 9 C s 172 3.989067 7 C s 410 -2.979565 18 H s 228 2.732584 9 C py 336 2.592919 13 C py 149 2.299701 6 C s 146 2.027688 6 C px 174 -1.983904 7 C py 95 -1.950609 4 C s Vector 289 Occ=0.000000D+00 E= 3.354551D+00 MO Center= 5.3D-01, -3.4D-01, 9.5D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.039719 13 C s 410 -2.807403 18 H s 145 -2.536393 6 C s 335 -2.238796 13 C px 172 1.937541 7 C s 226 -1.938599 9 C s 37 -1.262694 2 N s 380 1.185617 15 H s 118 1.155713 5 C s 174 -0.958837 7 C py Vector 290 Occ=0.000000D+00 E= 3.383088D+00 MO Center= 1.1D+00, -4.5D-01, 1.8D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 3.255603 5 C s 410 -2.500899 18 H s 91 -2.158457 4 C s 146 1.838255 6 C px 335 -1.825941 13 C px 145 -1.785313 6 C s 226 -1.659838 9 C s 172 1.537088 7 C s 120 1.296790 5 C py 173 -1.264277 7 C px Vector 291 Occ=0.000000D+00 E= 3.399820D+00 MO Center= 4.0D-01, -4.6D-01, 1.7D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.834184 13 C s 336 4.872112 13 C py 145 -4.359219 6 C s 174 -3.571773 7 C py 410 -3.479725 18 H s 228 3.454346 9 C py 226 -3.234754 9 C s 227 3.069086 9 C px 229 2.805779 9 C pz 118 2.608147 5 C s Vector 292 Occ=0.000000D+00 E= 3.433692D+00 MO Center= 6.2D-01, 3.6D-02, 1.7D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.862977 9 C s 37 2.419671 2 N s 149 2.387146 6 C s 91 -2.206955 4 C s 95 -1.985290 4 C s 253 -1.874217 10 N s 334 -1.877185 13 C s 185 1.367466 7 C d -2 145 1.323447 6 C s 93 1.084852 4 C py Vector 293 Occ=0.000000D+00 E= 3.435412D+00 MO Center= 8.7D-01, -4.4D-01, 1.4D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 5.189614 13 C s 145 -3.073301 6 C s 91 -3.051572 4 C s 149 -2.972011 6 C s 95 2.654922 4 C s 226 -2.150042 9 C s 93 -2.052627 4 C py 228 1.757615 9 C py 232 1.726047 9 C py 162 1.434581 6 C d 2 Vector 294 Occ=0.000000D+00 E= 3.465280D+00 MO Center= 7.3D-01, -2.5D-01, 1.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.808156 4 C s 118 -3.880448 5 C s 92 2.114215 4 C px 119 2.015458 5 C px 172 -1.898469 7 C s 146 -1.602007 6 C px 145 1.541583 6 C s 390 1.544563 16 H s 174 1.299233 7 C py 95 1.227343 4 C s Vector 295 Occ=0.000000D+00 E= 3.484346D+00 MO Center= 1.2D+00, -8.4D-01, 1.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.292497 5 C s 226 -3.906689 9 C s 145 3.333404 6 C s 173 -2.864380 7 C px 93 2.841256 4 C py 334 -2.820707 13 C s 336 2.340796 13 C py 92 -2.074804 4 C px 380 -1.967884 15 H s 150 1.891192 6 C px Vector 296 Occ=0.000000D+00 E= 3.502055D+00 MO Center= 7.7D-01, -3.2D-01, 1.5D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.083475 5 C s 92 -3.513656 4 C px 93 2.909772 4 C py 336 2.728682 13 C py 119 -2.029310 5 C px 38 1.730157 2 N px 41 1.634835 2 N s 39 -1.572786 2 N py 410 -1.562509 18 H s 14 -1.499154 1 O s Vector 297 Occ=0.000000D+00 E= 3.519880D+00 MO Center= 6.1D-01, -4.6D-02, 1.8D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.722370 4 C s 149 -3.659295 6 C s 91 -3.068535 4 C s 227 2.818329 9 C px 173 2.598565 7 C px 334 2.103297 13 C s 253 2.090898 10 N s 150 1.922411 6 C px 337 1.767661 13 C pz 172 -1.696795 7 C s Vector 298 Occ=0.000000D+00 E= 3.542109D+00 MO Center= 5.0D-01, -3.3D-01, 2.1D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 337 2.576207 13 C pz 118 2.216956 5 C s 91 -2.075688 4 C s 334 2.071138 13 C s 145 -1.953253 6 C s 226 -1.899779 9 C s 162 1.867677 6 C d 2 199 1.824297 8 O s 131 1.710725 5 C d -2 104 1.637298 4 C d -2 Vector 299 Occ=0.000000D+00 E= 3.561749D+00 MO Center= 5.6D-01, -1.6D-01, 1.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.550625 4 C s 118 -4.340182 5 C s 172 -3.794527 7 C s 334 3.437875 13 C s 95 -2.427995 4 C s 119 2.390403 5 C px 149 2.349436 6 C s 146 -2.187459 6 C px 410 -2.004753 18 H s 229 1.819081 9 C pz Vector 300 Occ=0.000000D+00 E= 3.593136D+00 MO Center= 1.0D+00, -4.6D-02, 2.8D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.554337 6 C s 172 -4.212342 7 C s 199 3.169704 8 O s 173 -2.524003 7 C px 226 -2.269081 9 C s 253 2.032081 10 N s 91 1.799025 4 C s 124 -1.754866 5 C py 147 1.627163 6 C py 201 -1.633098 8 O py Vector 301 Occ=0.000000D+00 E= 3.614925D+00 MO Center= 9.9D-01, -1.2D-01, 2.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.630759 6 C s 95 -4.207099 4 C s 228 3.149205 9 C py 41 2.735746 2 N s 174 -2.703049 7 C py 257 -2.486174 10 N s 172 2.253866 7 C s 226 -1.982213 9 C s 91 1.902538 4 C s 334 1.911813 13 C s Vector 302 Occ=0.000000D+00 E= 3.644745D+00 MO Center= 9.0D-01, -4.5D-02, 2.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.277277 6 C s 149 -3.781209 6 C s 95 3.275636 4 C s 146 -2.643424 6 C px 172 -2.649778 7 C s 174 1.697426 7 C py 227 -1.528052 9 C px 123 1.483731 5 C px 199 1.332732 8 O s 177 1.317043 7 C px Vector 303 Occ=0.000000D+00 E= 3.681362D+00 MO Center= 9.0D-01, -4.9D-01, 7.8D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.629848 5 C s 91 -2.266806 4 C s 226 1.931457 9 C s 227 -1.929191 9 C px 336 -1.872545 13 C py 145 -1.324217 6 C s 172 1.121269 7 C s 257 -1.061754 10 N s 335 1.045366 13 C px 253 -1.021437 10 N s Vector 304 Occ=0.000000D+00 E= 3.687390D+00 MO Center= 3.4D-01, 1.1D-02, 5.2D-03, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.775572 4 C s 149 4.241812 6 C s 95 -3.764208 4 C s 37 -2.718113 2 N s 227 -2.729039 9 C px 253 -2.620892 10 N s 365 -2.126740 14 O s 231 -1.910336 9 C px 337 -1.895857 13 C pz 361 -1.760082 14 O s Vector 305 Occ=0.000000D+00 E= 3.698119D+00 MO Center= 1.1D+00, -1.7D-01, 2.4D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 3.110790 4 C px 149 2.621460 6 C s 226 2.599198 9 C s 91 2.519947 4 C s 336 -2.514953 13 C py 145 -2.127762 6 C s 118 -2.052238 5 C s 95 -2.034882 4 C s 228 -1.757749 9 C py 119 1.722635 5 C px Vector 306 Occ=0.000000D+00 E= 3.723802D+00 MO Center= 8.1D-01, -3.2D-01, 1.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.427168 6 C s 118 -7.083307 5 C s 226 -3.977000 9 C s 149 -3.531804 6 C s 120 -2.924718 5 C py 95 2.755788 4 C s 146 -2.453773 6 C px 410 1.770848 18 H s 335 1.743611 13 C px 174 1.643835 7 C py Vector 307 Occ=0.000000D+00 E= 3.755654D+00 MO Center= 5.3D-01, -4.0D-01, -7.7D-03, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -5.171337 5 C s 91 4.702589 4 C s 95 -4.442555 4 C s 149 4.008438 6 C s 41 2.874017 2 N s 93 2.704653 4 C py 334 -2.431453 13 C s 120 -2.282126 5 C py 340 -1.839729 13 C py 174 -1.699827 7 C py Vector 308 Occ=0.000000D+00 E= 3.760898D+00 MO Center= 6.5D-01, -2.0D-01, 1.3D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.397048 6 C s 118 -2.672357 5 C s 91 -1.915645 4 C s 172 -1.888995 7 C s 174 1.717518 7 C py 149 -1.694590 6 C s 146 -1.601108 6 C px 41 1.345387 2 N s 95 1.326860 4 C s 334 1.262791 13 C s Vector 309 Occ=0.000000D+00 E= 3.767270D+00 MO Center= 1.7D-01, -2.0D-02, -1.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 -3.691487 13 C py 172 3.391895 7 C s 227 -2.940113 9 C px 118 -2.757057 5 C s 93 -2.729992 4 C py 92 2.403642 4 C px 229 -2.028031 9 C pz 91 -1.867943 4 C s 228 -1.746143 9 C py 226 1.643758 9 C s Vector 310 Occ=0.000000D+00 E= 3.790119D+00 MO Center= 3.6D-01, -1.9D-01, -8.9D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.862562 13 C s 226 -5.225400 9 C s 337 3.988692 13 C pz 149 -3.541364 6 C s 410 -3.536588 18 H s 95 2.968592 4 C s 361 2.690250 14 O s 118 -2.023642 5 C s 333 1.959218 13 C pz 228 1.692362 9 C py Vector 311 Occ=0.000000D+00 E= 3.809656D+00 MO Center= 5.2D-01, -5.5D-02, 1.6D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.555692 5 C s 172 -6.467000 7 C s 92 -5.521630 4 C px 336 4.771194 13 C py 227 3.988341 9 C px 119 -3.097050 5 C px 145 2.409572 6 C s 226 -2.303989 9 C s 93 1.912395 4 C py 253 1.884630 10 N s Vector 312 Occ=0.000000D+00 E= 3.829897D+00 MO Center= 4.9D-01, -6.9D-01, -9.0D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.565629 4 C s 334 -2.572889 13 C s 336 2.218141 13 C py 149 -1.838929 6 C s 118 -1.805701 5 C s 410 1.737369 18 H s 174 -1.670591 7 C py 120 -1.661225 5 C py 147 -1.469286 6 C py 93 1.451249 4 C py Vector 313 Occ=0.000000D+00 E= 3.833556D+00 MO Center= 4.2D-01, -1.3D-01, 1.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.250215 4 C s 172 -2.724095 7 C s 334 -2.644832 13 C s 336 1.987389 13 C py 227 1.884126 9 C px 93 1.858016 4 C py 175 1.346937 7 C pz 410 1.216455 18 H s 233 -1.177795 9 C pz 335 -1.180766 13 C px Vector 314 Occ=0.000000D+00 E= 3.855850D+00 MO Center= 7.2D-01, -4.3D-01, 5.2D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 7.033909 4 C s 226 -6.853748 9 C s 172 4.435270 7 C s 119 3.190645 5 C px 227 -2.724863 9 C px 41 -2.617407 2 N s 145 -2.522919 6 C s 173 -2.402396 7 C px 118 -2.071794 5 C s 92 1.913407 4 C px Vector 315 Occ=0.000000D+00 E= 3.866021D+00 MO Center= 5.1D-01, 4.0D-01, 2.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.257264 7 C s 226 -6.895115 9 C s 145 -5.960749 6 C s 118 5.045304 5 C s 334 5.043402 13 C s 174 -3.632821 7 C py 228 2.708724 9 C py 92 -2.629259 4 C px 91 -2.593304 4 C s 146 2.474464 6 C px Vector 316 Occ=0.000000D+00 E= 3.925385D+00 MO Center= 1.3D+00, 2.1D-01, 4.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 2.701908 7 C s 91 2.569915 4 C s 226 -1.816254 9 C s 227 -1.706021 9 C px 334 -1.615309 13 C s 118 -1.547954 5 C s 149 1.469067 6 C s 173 -1.427811 7 C px 95 -1.226998 4 C s 199 0.912179 8 O s Vector 317 Occ=0.000000D+00 E= 3.931575D+00 MO Center= 8.2D-01, 1.8D-02, 2.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 6.375212 6 C s 172 -6.297374 7 C s 226 6.151853 9 C s 334 -5.951431 13 C s 118 -5.515741 5 C s 174 3.266905 7 C py 91 3.236885 4 C s 228 -2.986899 9 C py 146 -2.820923 6 C px 390 2.770377 16 H s Vector 318 Occ=0.000000D+00 E= 3.964454D+00 MO Center= 7.1D-01, 5.7D-01, 4.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.280651 13 C s 95 3.489596 4 C s 149 -3.389376 6 C s 91 -1.713627 4 C s 199 -1.628257 8 O s 118 1.545852 5 C s 231 1.526933 9 C px 108 1.456560 4 C d 2 173 1.458859 7 C px 150 1.448386 6 C px Vector 319 Occ=0.000000D+00 E= 3.981001D+00 MO Center= 4.1D-01, -2.8D-01, 4.6D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.136687 6 C s 95 -3.746991 4 C s 334 -2.481249 13 C s 91 2.014843 4 C s 335 -1.839737 13 C px 172 -1.811358 7 C s 145 1.678017 6 C s 118 -1.484804 5 C s 108 -1.392931 4 C d 2 226 1.364457 9 C s Vector 320 Occ=0.000000D+00 E= 4.009769D+00 MO Center= 1.2D-01, -5.3D-01, -9.2D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.455155 7 C s 91 -2.967150 4 C s 226 -2.773565 9 C s 118 2.492139 5 C s 227 -2.374448 9 C px 173 -2.355768 7 C px 145 -2.108672 6 C s 149 -1.749024 6 C s 95 1.675853 4 C s 146 1.484270 6 C px Vector 321 Occ=0.000000D+00 E= 4.014288D+00 MO Center= -2.8D-01, 3.2D-01, 7.4D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.223643 6 C s 95 -3.750976 4 C s 226 3.569081 9 C s 41 1.979096 2 N s 92 1.728348 4 C px 172 -1.718460 7 C s 118 -1.624982 5 C s 336 -1.554534 13 C py 119 1.512293 5 C px 231 -1.494489 9 C px Vector 322 Occ=0.000000D+00 E= 4.038901D+00 MO Center= 1.4D-01, -1.8D-01, -2.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.228167 6 C s 95 4.768904 4 C s 226 3.675959 9 C s 334 -3.663196 13 C s 162 2.992725 6 C d 2 232 2.990961 9 C py 380 2.419039 15 H s 135 2.290747 5 C d 2 390 -2.088381 16 H s 131 2.032650 5 C d -2 Vector 323 Occ=0.000000D+00 E= 4.083057D+00 MO Center= 6.5D-01, 5.4D-02, 8.9D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.663385 6 C s 95 -2.420529 4 C s 147 2.311306 6 C py 118 1.998778 5 C s 239 1.842633 9 C d -2 91 1.778098 4 C s 145 -1.722545 6 C s 119 1.676397 5 C px 203 1.636402 8 O s 189 1.578890 7 C d 2 Vector 324 Occ=0.000000D+00 E= 4.084036D+00 MO Center= -4.9D-01, 4.3D-01, -7.7D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 5.074203 13 C s 227 3.927191 9 C px 173 2.635071 7 C px 118 -2.564166 5 C s 336 2.233683 13 C py 253 2.099002 10 N s 229 1.988619 9 C pz 226 -1.777012 9 C s 91 1.724911 4 C s 149 -1.487625 6 C s Vector 325 Occ=0.000000D+00 E= 4.105355D+00 MO Center= 1.5D+00, -4.5D-01, 1.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 2.372945 6 C s 226 2.170798 9 C s 172 -1.755350 7 C s 118 -1.582143 5 C s 173 1.249333 7 C px 147 -1.160324 6 C py 380 -1.133177 15 H s 390 -1.058591 16 H s 116 -0.958993 5 C py 92 0.907520 4 C px Vector 326 Occ=0.000000D+00 E= 4.111405D+00 MO Center= 1.6D+00, -4.1D-01, 2.4D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 2.956642 7 C s 145 -2.586103 6 C s 41 1.745765 2 N s 118 1.749329 5 C s 92 -1.627637 4 C px 380 1.408332 15 H s 91 -1.339364 4 C s 334 -1.327306 13 C s 226 -1.298526 9 C s 231 -1.297328 9 C px Vector 327 Occ=0.000000D+00 E= 4.125601D+00 MO Center= 2.3D-01, 2.5D-01, -1.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.059739 6 C s 95 -5.075127 4 C s 334 3.968321 13 C s 227 2.141066 9 C px 93 -1.711257 4 C py 390 1.666073 16 H s 340 -1.635217 13 C py 178 1.570816 7 C py 177 -1.547682 7 C px 92 1.522930 4 C px Vector 328 Occ=0.000000D+00 E= 4.155255D+00 MO Center= 1.7D+00, -1.5D+00, 2.5D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.107113 6 C s 95 -1.778583 4 C s 227 -1.170101 9 C px 253 -1.111565 10 N s 334 1.098799 13 C s 93 -1.002070 4 C py 177 -0.960074 7 C px 385 -0.896080 15 H pz 173 -0.873525 7 C px 388 0.847332 15 H pz Vector 329 Occ=0.000000D+00 E= 4.170338D+00 MO Center= 8.1D-01, -4.1D-01, 1.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.393496 6 C s 257 -2.322289 10 N s 95 -2.156587 4 C s 173 -1.933602 7 C px 227 -1.926306 9 C px 253 -1.868184 10 N s 118 -1.794472 5 C s 239 -1.587305 9 C d -2 177 -1.579282 7 C px 226 1.570363 9 C s Vector 330 Occ=0.000000D+00 E= 4.204539D+00 MO Center= 1.1D+00, 3.1D-01, 4.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.186847 4 C s 172 -3.391435 7 C s 334 -2.891427 13 C s 226 2.688602 9 C s 37 -2.655525 2 N s 228 -2.613911 9 C py 95 -2.587179 4 C s 149 2.547842 6 C s 118 -2.243334 5 C s 257 2.158782 10 N s Vector 331 Occ=0.000000D+00 E= 4.241943D+00 MO Center= -1.3D-01, 3.6D-01, -3.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.486931 4 C s 118 -2.734262 5 C s 334 -2.403618 13 C s 226 -2.291373 9 C s 149 2.154513 6 C s 253 2.110212 10 N s 172 2.056534 7 C s 95 -1.772289 4 C s 145 1.497724 6 C s 228 -1.426661 9 C py Vector 332 Occ=0.000000D+00 E= 4.277067D+00 MO Center= 4.5D-01, -1.3D-01, 1.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 2.703136 6 C s 91 2.125485 4 C s 334 -1.969613 13 C s 335 -1.813671 13 C px 41 -1.751804 2 N s 172 -1.392380 7 C s 337 -1.399201 13 C pz 93 1.372838 4 C py 257 1.302135 10 N s 37 1.257558 2 N s Vector 333 Occ=0.000000D+00 E= 4.300944D+00 MO Center= 4.4D-01, 3.9D-01, -9.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.008705 7 C s 226 -6.268245 9 C s 91 -3.342490 4 C s 334 2.803624 13 C s 380 2.400864 15 H s 335 2.344806 13 C px 41 2.259999 2 N s 145 -2.234818 6 C s 199 -1.935817 8 O s 336 -1.728249 13 C py Vector 334 Occ=0.000000D+00 E= 4.355421D+00 MO Center= 1.1D+00, 6.5D-01, 4.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.562039 6 C s 95 -4.020349 4 C s 145 3.100361 6 C s 150 -2.130349 6 C px 401 1.889202 17 H s 178 1.871895 7 C py 203 -1.862490 8 O s 162 1.811183 6 C d 2 118 -1.740653 5 C s 131 1.717275 5 C d -2 Vector 335 Occ=0.000000D+00 E= 4.365882D+00 MO Center= 2.2D-01, -5.8D-01, -1.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.448681 6 C s 118 -6.662380 5 C s 172 -6.053059 7 C s 334 -5.455990 13 C s 226 5.303795 9 C s 91 4.413235 4 C s 174 2.830642 7 C py 146 -2.691567 6 C px 120 -2.523893 5 C py 228 -2.509729 9 C py Vector 336 Occ=0.000000D+00 E= 4.392918D+00 MO Center= 6.1D-01, 3.7D-01, 2.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.230216 6 C s 95 3.969813 4 C s 149 -3.954867 6 C s 118 -3.546744 5 C s 390 -3.008542 16 H s 162 2.808088 6 C d 2 91 2.232028 4 C s 185 -2.103233 7 C d -2 120 -1.903164 5 C py 334 -1.859439 13 C s Vector 337 Occ=0.000000D+00 E= 4.420307D+00 MO Center= -7.6D-01, 6.8D-01, -1.0D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.077647 6 C s 118 4.510243 5 C s 95 -4.470941 4 C s 226 -4.239816 9 C s 91 -3.066106 4 C s 172 2.402312 7 C s 173 -2.410253 7 C px 334 2.144548 13 C s 227 -1.991498 9 C px 421 1.932197 19 H s Vector 338 Occ=0.000000D+00 E= 4.430225D+00 MO Center= 9.6D-01, -8.2D-01, -1.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.350887 7 C s 118 4.577603 5 C s 119 -4.034727 5 C px 92 -3.486372 4 C px 145 -3.252113 6 C s 147 -3.236921 6 C py 91 -3.078035 4 C s 336 2.203032 13 C py 93 1.878034 4 C py 95 -1.853851 4 C s Vector 339 Occ=0.000000D+00 E= 4.451915D+00 MO Center= 7.5D-01, -2.4D-02, -1.3D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.333282 4 C s 173 -5.073014 7 C px 226 -4.947400 9 C s 147 4.345480 6 C py 119 3.273722 5 C px 145 3.039081 6 C s 227 -2.912959 9 C px 174 2.894224 7 C py 365 2.189734 14 O s 421 -2.034688 19 H s Vector 340 Occ=0.000000D+00 E= 4.497218D+00 MO Center= -7.7D-01, -8.1D-02, 4.8D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 7.447946 13 C py 91 6.288852 4 C s 93 4.920087 4 C py 95 -4.214777 4 C s 149 3.945984 6 C s 227 3.640455 9 C px 335 -3.152004 13 C px 120 -2.542861 5 C py 41 2.317827 2 N s 92 -2.240181 4 C px Vector 341 Occ=0.000000D+00 E= 4.537715D+00 MO Center= 1.0D+00, 1.9D-01, 3.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.973267 5 C s 145 -4.950866 6 C s 173 -4.483930 7 C px 226 -4.223163 9 C s 147 4.056388 6 C py 172 3.892423 7 C s 227 -3.628218 9 C px 120 2.733750 5 C py 119 2.704659 5 C px 174 2.289106 7 C py Vector 342 Occ=0.000000D+00 E= 4.626557D+00 MO Center= -5.9D-02, -3.7D-01, 6.6D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 3.022587 4 C px 336 -2.575520 13 C py 119 2.502954 5 C px 173 -2.485800 7 C px 177 -1.906067 7 C px 93 -1.868692 4 C py 227 -1.826147 9 C px 258 -1.802323 10 N px 147 1.707863 6 C py 311 1.545178 12 O s Vector 343 Occ=0.000000D+00 E= 4.659802D+00 MO Center= -2.0D-01, 2.2D-01, 2.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.593485 13 C s 149 3.152447 6 C s 95 -2.963666 4 C s 145 -2.869107 6 C s 284 2.295106 11 O s 119 2.102121 5 C px 227 2.074605 9 C px 14 -1.966965 1 O s 185 -1.976099 7 C d -2 42 1.804386 2 N px Vector 344 Occ=0.000000D+00 E= 4.699163D+00 MO Center= -3.2D-02, -3.7D-01, -3.0D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.423968 6 C s 149 -2.581645 6 C s 95 2.353876 4 C s 336 1.963932 13 C py 390 -1.937702 16 H s 231 1.922239 9 C px 14 1.578438 1 O s 42 -1.573153 2 N px 150 1.487733 6 C px 93 1.403024 4 C py Vector 345 Occ=0.000000D+00 E= 4.759517D+00 MO Center= 7.2D-01, -8.6D-01, 4.6D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.666985 5 C s 149 -5.117694 6 C s 95 4.753864 4 C s 91 -4.166949 4 C s 145 -3.998502 6 C s 380 -3.705313 15 H s 131 -2.528120 5 C d -2 174 -2.175179 7 C py 162 -1.930716 6 C d 2 178 -1.884647 7 C py Vector 346 Occ=0.000000D+00 E= 4.896933D+00 MO Center= 1.3D-01, 1.2D+00, 5.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 6.616280 9 C s 253 -4.508409 10 N s 145 -2.586345 6 C s 150 -1.989156 6 C px 334 -1.909764 13 C s 390 1.874022 16 H s 257 -1.826843 10 N s 149 1.683707 6 C s 172 -1.625447 7 C s 231 -1.422729 9 C px Vector 347 Occ=0.000000D+00 E= 4.901949D+00 MO Center= -3.4D-01, -1.5D+00, -3.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.214082 4 C s 37 -3.928011 2 N s 95 -3.627082 4 C s 149 3.637500 6 C s 334 -1.833891 13 C s 89 -1.548754 4 C py 253 1.491785 10 N s 39 -1.464424 2 N py 150 -1.461893 6 C px 231 -1.463308 9 C px Vector 348 Occ=0.000000D+00 E= 5.032485D+00 MO Center= -4.5D-01, 9.8D-01, 3.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.982924 9 C s 334 -2.301981 13 C s 91 1.780336 4 C s 145 1.556690 6 C s 253 -1.336762 10 N s 149 1.096256 6 C s 337 -1.062599 13 C pz 118 -1.006112 5 C s 120 -0.957897 5 C py 124 -0.918760 5 C py Vector 349 Occ=0.000000D+00 E= 5.038482D+00 MO Center= -6.6D-01, -1.8D+00, -5.1D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -1.648646 6 C s 95 1.539652 4 C s 226 -1.438031 9 C s 48 0.893897 2 N d 1 37 -0.881950 2 N s 53 -0.867534 2 N d 1 172 0.818857 7 C s 91 0.813954 4 C s 145 -0.593408 6 C s 334 0.595683 13 C s Vector 350 Occ=0.000000D+00 E= 5.052811D+00 MO Center= 6.5D-01, -5.9D-01, 1.2D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.205785 6 C s 334 -3.734321 13 C s 91 2.159660 4 C s 174 2.146870 7 C py 149 1.811929 6 C s 226 1.746493 9 C s 172 -1.727242 7 C s 228 -1.653939 9 C py 257 1.459593 10 N s 124 -1.385221 5 C py Vector 351 Occ=0.000000D+00 E= 5.069481D+00 MO Center= -6.3D-01, -6.5D-01, -1.5D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.097357 6 C s 95 -1.830703 4 C s 226 -1.477695 9 C s 172 1.398840 7 C s 334 -1.368416 13 C s 91 1.090030 4 C s 37 -0.907115 2 N s 92 -0.910756 4 C px 253 0.770466 10 N s 93 0.736972 4 C py Vector 352 Occ=0.000000D+00 E= 5.073053D+00 MO Center= -4.5D-01, 6.3D-01, 2.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.776109 7 C s 226 -1.519757 9 C s 334 -1.127734 13 C s 410 1.002859 18 H s 227 -0.891768 9 C px 145 -0.799837 6 C s 411 0.783151 18 H s 173 -0.670968 7 C px 97 -0.641347 4 C py 124 0.624824 5 C py Vector 353 Occ=0.000000D+00 E= 5.186989D+00 MO Center= 1.0D+00, 1.6D+00, 9.5D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.346320 6 C s 95 3.280302 4 C s 340 1.157321 13 C py 177 1.133716 7 C px 198 1.060962 8 O pz 179 -1.051096 7 C pz 311 -0.990344 12 O s 194 -0.851550 8 O pz 202 -0.830834 8 O pz 233 0.828269 9 C pz Vector 354 Occ=0.000000D+00 E= 5.205422D+00 MO Center= 6.3D-01, -1.5D+00, -1.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.467885 5 C s 226 -1.655431 9 C s 145 -1.508850 6 C s 14 1.478098 1 O s 124 -1.485293 5 C py 336 1.273262 13 C py 334 -1.202153 13 C s 68 -1.178700 3 O s 172 1.093729 7 C s 95 -1.052371 4 C s Vector 355 Occ=0.000000D+00 E= 5.220321D+00 MO Center= -3.2D-01, -5.5D-01, 1.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.174573 6 C s 95 2.892233 4 C s 231 1.095285 9 C px 9 0.982137 1 O pz 178 -0.838720 7 C py 5 -0.800946 1 O pz 233 0.768818 9 C pz 306 -0.677057 12 O pz 230 0.663006 9 C s 334 -0.657727 13 C s Vector 356 Occ=0.000000D+00 E= 5.226930D+00 MO Center= 2.8D-02, 4.1D-03, 3.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -1.129718 12 O s 149 1.043339 6 C s 232 -1.042198 9 C py 233 -1.035649 9 C pz 259 0.995442 10 N py 341 0.996990 13 C pz 95 -0.867360 4 C s 9 0.851715 1 O pz 257 0.825286 10 N s 306 0.729645 12 O pz Vector 357 Occ=0.000000D+00 E= 5.228649D+00 MO Center= 1.0D-01, 7.1D-02, 1.9D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.011669 9 C s 336 -1.663658 13 C py 95 -1.610930 4 C s 149 1.606187 6 C s 92 1.379214 4 C px 91 -1.350672 4 C s 253 -1.207617 10 N s 37 1.144278 2 N s 143 1.141013 6 C py 332 -1.101586 13 C py Vector 358 Occ=0.000000D+00 E= 5.239452D+00 MO Center= -1.1D+00, -1.4D+00, -4.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.307220 6 C s 95 2.197019 4 C s 68 1.488888 3 O s 226 -1.486347 9 C s 336 1.391094 13 C py 42 1.280289 2 N px 91 1.279891 4 C s 124 1.016076 5 C py 14 -0.930515 1 O s 63 0.923287 3 O pz Vector 359 Occ=0.000000D+00 E= 5.247962D+00 MO Center= -1.4D+00, -7.0D-01, -3.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.999275 6 C s 95 -3.606823 4 C s 68 -1.668904 3 O s 178 1.500493 7 C py 118 1.372497 5 C s 41 1.349147 2 N s 284 -1.332877 11 O s 177 -1.261724 7 C px 232 -1.142804 9 C py 123 -1.107641 5 C px Vector 360 Occ=0.000000D+00 E= 5.261512D+00 MO Center= -1.2D+00, 1.2D+00, 1.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.979287 3 O s 42 1.643779 2 N px 311 -1.144394 12 O s 14 -1.111549 1 O s 258 1.024218 10 N px 336 1.009909 13 C py 279 0.912628 11 O pz 41 -0.883232 2 N s 96 -0.841247 4 C px 284 0.836097 11 O s Vector 361 Occ=0.000000D+00 E= 5.267099D+00 MO Center= -1.3D-01, 1.9D+00, 8.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 2.939031 12 O s 260 -1.794628 10 N pz 259 -1.765357 10 N py 149 -1.707264 6 C s 253 1.526485 10 N s 284 -1.518068 11 O s 226 -1.470814 9 C s 95 1.398353 4 C s 227 1.279051 9 C px 91 1.269105 4 C s Vector 362 Occ=0.000000D+00 E= 5.284121D+00 MO Center= 3.3D-01, -2.1D+00, -3.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.548059 6 C s 95 -4.809491 4 C s 14 3.448461 1 O s 43 2.964222 2 N py 68 -2.439629 3 O s 123 -2.199609 5 C px 42 -1.862221 2 N px 177 -1.758895 7 C px 232 -1.563211 9 C py 97 -1.543564 4 C py Vector 363 Occ=0.000000D+00 E= 5.317219D+00 MO Center= -6.9D-01, -1.4D+00, -5.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.510714 6 C s 95 -3.741948 4 C s 41 -2.886031 2 N s 37 1.734465 2 N s 380 -1.651514 15 H s 104 -1.636685 4 C d -2 68 1.544418 3 O s 177 -1.461827 7 C px 226 1.438791 9 C s 96 -1.283801 4 C px Vector 364 Occ=0.000000D+00 E= 5.337356D+00 MO Center= -6.3D-01, 1.1D+00, 2.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 3.290815 11 O s 258 2.444132 10 N px 257 -2.373093 10 N s 340 1.813301 13 C py 118 1.353649 5 C s 226 -1.350492 9 C s 68 -1.221779 3 O s 336 -1.156618 13 C py 93 -1.088010 4 C py 42 -1.057126 2 N px Vector 365 Occ=0.000000D+00 E= 5.343570D+00 MO Center= -5.7D-01, 3.6D-01, 5.6D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.614053 4 C s 149 -4.202798 6 C s 284 3.767306 11 O s 257 -2.993142 10 N s 340 2.909669 13 C py 258 2.654049 10 N px 91 2.594689 4 C s 226 2.389805 9 C s 172 -2.209554 7 C s 118 -2.157129 5 C s Vector 366 Occ=0.000000D+00 E= 5.389416D+00 MO Center= 1.0D-01, -3.0D-01, 5.4D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 2.137727 10 N s 143 1.924156 6 C py 115 1.800691 5 C px 88 1.581451 4 C px 169 -1.558435 7 C px 223 -1.551205 9 C px 41 -1.542074 2 N s 173 -1.268792 7 C px 227 -1.185056 9 C px 119 1.156442 5 C px Vector 367 Occ=0.000000D+00 E= 5.411593D+00 MO Center= -8.7D-01, 1.9D-01, -1.4D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -2.811016 3 O s 41 2.623551 2 N s 42 -2.115216 2 N px 336 -2.113493 13 C py 340 2.075321 13 C py 339 1.489527 13 C px 91 -1.433205 4 C s 358 -1.272106 14 O px 93 -1.184559 4 C py 412 1.151658 18 H s Vector 368 Occ=0.000000D+00 E= 5.652779D+00 MO Center= -6.3D-01, 3.4D-01, 1.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.004534 13 C s 41 -2.456723 2 N s 95 2.346325 4 C s 257 -2.291689 10 N s 149 -2.028587 6 C s 228 1.939757 9 C py 93 -1.770792 4 C py 255 1.500993 10 N py 50 -1.460491 2 N d -2 232 1.388342 9 C py Vector 369 Occ=0.000000D+00 E= 5.675133D+00 MO Center= -7.9D-01, 5.1D-01, -1.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.446564 10 N s 149 -2.254231 6 C s 172 -1.957511 7 C s 311 -1.863932 12 O s 231 1.733402 9 C px 95 1.712986 4 C s 227 1.605430 9 C px 173 1.575560 7 C px 226 1.440043 9 C s 334 -1.401317 13 C s Vector 370 Occ=0.000000D+00 E= 5.690798D+00 MO Center= -5.5D-01, -3.3D-01, -6.0D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.167864 2 N s 93 2.003260 4 C py 172 1.905759 7 C s 39 1.819992 2 N py 255 1.549064 10 N py 50 1.436402 2 N d -2 149 -1.439105 6 C s 97 1.351072 4 C py 239 -1.353213 9 C d -2 95 1.316545 4 C s Vector 371 Occ=0.000000D+00 E= 5.728446D+00 MO Center= -8.4D-01, 2.4D-01, -1.1D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.580419 9 C s 118 -1.780254 5 C s 334 -1.707383 13 C s 257 -1.661477 10 N s 91 1.575095 4 C s 361 -1.520667 14 O s 365 1.467970 14 O s 341 1.435319 13 C pz 360 -1.396022 14 O pz 41 1.289267 2 N s Vector 372 Occ=0.000000D+00 E= 5.750019D+00 MO Center= -4.7D-01, -8.5D-01, -1.9D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.072702 13 C s 54 2.138997 2 N d 2 311 -1.839507 12 O s 226 1.823418 9 C s 108 1.786333 4 C d 2 14 -1.702569 1 O s 257 1.625187 10 N s 104 1.477834 4 C d -2 172 -1.344832 7 C s 173 1.267454 7 C px Vector 373 Occ=0.000000D+00 E= 5.835222D+00 MO Center= 1.6D+00, 1.4D+00, 9.8D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.035228 6 C s 95 3.962055 4 C s 199 -3.714727 8 O s 257 -2.986346 10 N s 232 2.373973 9 C py 178 -1.885718 7 C py 334 -1.894294 13 C s 91 1.745836 4 C s 172 1.741655 7 C s 174 1.676221 7 C py Vector 374 Occ=0.000000D+00 E= 6.198706D+00 MO Center= -8.4D-01, -5.8D-02, -1.3D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.078596 4 C s 95 -3.179006 4 C s 149 3.113152 6 C s 336 2.738447 13 C py 37 -1.901184 2 N s 420 -1.696059 19 H s 359 1.441903 14 O py 257 1.322434 10 N s 340 -1.300232 13 C py 253 -1.208256 10 N s Vector 375 Occ=0.000000D+00 E= 6.216042D+00 MO Center= -7.1D-01, 8.6D-01, -1.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.204940 9 C s 334 -2.575315 13 C s 95 -2.536401 4 C s 41 2.506382 2 N s 253 -2.486476 10 N s 149 2.387743 6 C s 257 2.224116 10 N s 336 -2.222144 13 C py 280 2.023669 11 O s 227 -1.778538 9 C px Vector 376 Occ=0.000000D+00 E= 6.246561D+00 MO Center= -8.5D-01, -6.8D-01, -2.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 2.822614 2 N s 149 -2.651177 6 C s 95 2.576419 4 C s 41 -2.386776 2 N s 253 -2.363218 10 N s 91 -2.172115 4 C s 226 2.037569 9 C s 64 -1.841191 3 O s 10 -1.758489 1 O s 257 1.717254 10 N s Vector 377 Occ=0.000000D+00 E= 6.347397D+00 MO Center= 2.0D+00, 1.5D+00, 1.1D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.665956 6 C s 95 -2.260671 4 C s 196 1.952001 8 O px 185 1.825495 7 C d -2 162 -1.595103 6 C d 2 390 1.500702 16 H s 227 1.327217 9 C px 172 -1.292712 7 C s 177 -1.192212 7 C px 170 1.137194 7 C py Vector 378 Occ=0.000000D+00 E= 6.506802D+00 MO Center= -7.5D-01, 1.9D+00, 6.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 3.256580 12 O s 280 -2.631964 11 O s 311 -2.444350 12 O s 227 2.203334 9 C px 284 1.861044 11 O s 172 -1.799208 7 C s 334 1.684786 13 C s 254 -1.625390 10 N px 258 1.507282 10 N px 250 -1.486664 10 N px Vector 379 Occ=0.000000D+00 E= 6.520756D+00 MO Center= -9.5D-01, -2.2D+00, -6.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -3.124978 3 O s 10 2.936898 1 O s 334 2.943575 13 C s 118 -2.197995 5 C s 38 -2.059928 2 N px 92 1.989874 4 C px 14 -1.967256 1 O s 68 1.933307 3 O s 34 -1.859554 2 N px 93 -1.517912 4 C py Vector 380 Occ=0.000000D+00 E= 6.930754D+00 MO Center= -3.9D-01, -3.4D+00, -8.0D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.868723 1 O d 1 41 -0.495687 2 N s 149 -0.452298 6 C s 26 -0.427420 1 O d 1 20 -0.422018 1 O d 0 95 0.370702 4 C s 73 0.366834 3 O d -1 91 0.363509 4 C s 19 -0.317222 1 O d -1 337 0.276758 13 C pz Vector 381 Occ=0.000000D+00 E= 6.941984D+00 MO Center= -2.9D-01, 2.9D+00, 1.3D+00, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 318 0.719733 12 O d 1 334 -0.706385 13 C s 257 0.614905 10 N s 319 0.584850 12 O d 2 149 -0.507132 6 C s 228 -0.430632 9 C py 316 0.400552 12 O d -1 254 0.370993 10 N px 323 -0.355865 12 O d 1 315 0.351760 12 O d -2 Vector 382 Occ=0.000000D+00 E= 6.961045D+00 MO Center= -1.7D+00, -2.5D+00, -8.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.558825 6 C s 95 -1.116484 4 C s 73 -0.997735 3 O d -1 92 0.805470 4 C px 336 -0.770767 13 C py 226 0.638707 9 C s 118 -0.631669 5 C s 231 -0.605083 9 C px 257 -0.597138 10 N s 78 0.515391 3 O d -1 Vector 383 Occ=0.000000D+00 E= 6.990541D+00 MO Center= -1.5D+00, 2.1D+00, 2.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.992229 6 C s 95 -0.809761 4 C s 340 -0.787400 13 C py 290 0.655590 11 O d 0 365 -0.551955 14 O s 289 0.519004 11 O d -1 97 0.500083 4 C py 421 0.494563 19 H s 118 -0.480390 5 C s 124 -0.440392 5 C py Vector 384 Occ=0.000000D+00 E= 7.020569D+00 MO Center= -8.9D-01, -1.0D+00, -2.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.412290 13 C s 41 -1.094533 2 N s 257 -0.999308 10 N s 93 -0.781485 4 C py 226 0.764188 9 C s 118 -0.723468 5 C s 380 0.604932 15 H s 74 -0.548009 3 O d 0 232 0.547632 9 C py 172 -0.540636 7 C s Vector 385 Occ=0.000000D+00 E= 7.024308D+00 MO Center= 3.0D-02, 1.0D+00, 7.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.700245 7 C s 227 -1.234346 9 C px 257 1.124214 10 N s 336 -1.070795 13 C py 280 1.005931 11 O s 229 -0.926566 9 C pz 254 0.909939 10 N px 228 -0.823649 9 C py 41 -0.802945 2 N s 93 -0.731434 4 C py Vector 386 Occ=0.000000D+00 E= 7.047357D+00 MO Center= 1.6D+00, 1.3D+00, 9.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 0.723841 13 C s 210 0.701908 8 O d 1 118 -0.608598 5 C s 208 0.599820 8 O d -1 38 -0.560488 2 N px 64 -0.549133 3 O s 311 0.486198 12 O s 226 -0.449265 9 C s 215 -0.441885 8 O d 1 211 0.427383 8 O d 2 Vector 387 Occ=0.000000D+00 E= 7.055173D+00 MO Center= -7.3D-01, -1.9D+00, -5.9D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.408389 5 C s 172 1.662240 7 C s 145 -1.536693 6 C s 227 -1.538803 9 C px 10 -1.292791 1 O s 91 -1.267896 4 C s 38 1.231982 2 N px 64 1.199851 3 O s 336 -1.134399 13 C py 334 -1.101167 13 C s Vector 388 Occ=0.000000D+00 E= 7.086247D+00 MO Center= -1.3D+00, 1.8D+00, 6.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 2.960217 13 C py 226 -2.107568 9 C s 93 1.798377 4 C py 172 1.404120 7 C s 92 -1.209411 4 C px 91 1.189368 4 C s 307 -1.126483 12 O s 118 1.097843 5 C s 228 1.005828 9 C py 284 -0.910936 11 O s Vector 389 Occ=0.000000D+00 E= 7.108279D+00 MO Center= 1.6D+00, 1.9D+00, 1.2D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.976124 6 C s 95 -0.853107 4 C s 172 0.750602 7 C s 118 0.698310 5 C s 209 -0.700203 8 O d 0 334 -0.646441 13 C s 208 -0.544597 8 O d -1 93 0.497548 4 C py 214 0.478537 8 O d 0 92 -0.447174 4 C px Vector 390 Occ=0.000000D+00 E= 7.119047D+00 MO Center= -8.7D-01, -1.6D+00, -4.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 -0.706942 13 C py 19 0.683961 1 O d -1 226 0.629814 9 C s 75 0.555098 3 O d 1 91 -0.550742 4 C s 337 -0.507630 13 C pz 93 -0.503805 4 C py 334 0.501057 13 C s 24 -0.482754 1 O d -1 361 -0.416045 14 O s Vector 391 Occ=0.000000D+00 E= 7.121878D+00 MO Center= -9.4D-01, 9.8D-01, 2.6D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -1.279696 6 C s 95 1.173341 4 C s 172 -0.909172 7 C s 226 0.635642 9 C s 227 0.599812 9 C px 118 -0.512243 5 C s 291 0.502910 11 O d 1 173 0.472510 7 C px 178 -0.451446 7 C py 232 0.452139 9 C py Vector 392 Occ=0.000000D+00 E= 7.153300D+00 MO Center= -8.1D-01, 1.5D+00, 2.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 0.950249 9 C s 317 -0.629084 12 O d 0 172 -0.579466 7 C s 149 0.561890 6 C s 95 -0.521616 4 C s 227 0.458371 9 C px 290 0.443391 11 O d 0 322 0.438363 12 O d 0 373 -0.435038 14 O d 2 173 0.420623 7 C px Vector 393 Occ=0.000000D+00 E= 7.159694D+00 MO Center= -1.1D+00, -2.2D+00, -7.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.415696 5 C s 92 -1.203218 4 C px 334 -1.095761 13 C s 93 0.893784 4 C py 149 0.895749 6 C s 95 -0.887803 4 C s 119 -0.800028 5 C px 75 -0.726793 3 O d 1 336 0.704421 13 C py 145 -0.609382 6 C s Vector 394 Occ=0.000000D+00 E= 7.171592D+00 MO Center= -1.0D+00, 8.5D-01, -7.7D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.283245 13 C s 92 1.679329 4 C px 118 -1.579207 5 C s 172 -1.585325 7 C s 149 -1.500951 6 C s 227 1.365581 9 C px 95 1.286863 4 C s 337 0.943161 13 C pz 119 0.845082 5 C px 228 0.790967 9 C py Vector 395 Occ=0.000000D+00 E= 7.237681D+00 MO Center= -1.1D+00, 2.4D-01, -2.6D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 0.894476 9 C px 254 -0.587256 10 N px 256 -0.583493 10 N pz 38 0.561570 2 N px 255 -0.555152 10 N py 39 -0.551364 2 N py 307 0.535959 12 O s 72 -0.501639 3 O d -2 172 -0.501184 7 C s 173 0.445604 7 C px Vector 396 Occ=0.000000D+00 E= 7.256120D+00 MO Center= -1.0D+00, -2.6D-01, -2.1D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.173807 5 C s 172 1.082337 7 C s 145 -1.041507 6 C s 91 -0.832640 4 C s 68 -0.678572 3 O s 226 -0.647335 9 C s 149 0.642095 6 C s 95 -0.600568 4 C s 146 0.599511 6 C px 72 0.591111 3 O d -2 Vector 397 Occ=0.000000D+00 E= 7.289510D+00 MO Center= -1.6D-01, -2.7D-01, -8.7D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.361390 7 C s 226 -2.249884 9 C s 336 1.783306 13 C py 118 1.371301 5 C s 145 -1.371763 6 C s 199 -1.307410 8 O s 228 1.151645 9 C py 92 -1.057112 4 C px 257 1.059465 10 N s 335 1.002619 13 C px Vector 398 Occ=0.000000D+00 E= 7.309929D+00 MO Center= 1.2D+00, 1.2D+00, 6.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.591890 7 C s 199 -3.076097 8 O s 145 -2.562133 6 C s 149 1.835762 6 C s 201 1.622628 8 O py 203 -1.424344 8 O s 400 1.233309 17 H s 95 -1.222500 4 C s 178 1.142733 7 C py 336 -0.839350 13 C py Vector 399 Occ=0.000000D+00 E= 7.340551D+00 MO Center= -3.9D-01, 1.6D+00, -1.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.245838 9 C s 172 -1.788109 7 C s 365 -1.519819 14 O s 257 -1.469597 10 N s 199 1.461590 8 O s 361 -1.397303 14 O s 255 1.251992 10 N py 254 -1.117423 10 N px 228 0.961882 9 C py 203 0.919278 8 O s Vector 400 Occ=0.000000D+00 E= 7.377035D+00 MO Center= -9.6D-01, -9.2D-01, -7.7D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.882038 4 C s 41 -2.256733 2 N s 37 -1.798896 2 N s 149 -1.765035 6 C s 95 1.704279 4 C s 39 -1.593519 2 N py 253 -1.475712 10 N s 92 -1.350668 4 C px 336 1.346486 13 C py 172 -1.186230 7 C s Vector 401 Occ=0.000000D+00 E= 7.388692D+00 MO Center= -9.4D-01, 1.4D-01, -1.1D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -2.059856 9 C s 91 2.000145 4 C s 361 -1.945510 14 O s 334 1.786388 13 C s 365 -1.695207 14 O s 257 1.592990 10 N s 336 1.595559 13 C py 149 1.582469 6 C s 95 -1.182181 4 C s 253 1.112444 10 N s Vector 402 Occ=0.000000D+00 E= 7.414142D+00 MO Center= -1.1D+00, 6.7D-01, -9.3D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -2.544911 10 N s 253 -2.505445 10 N s 226 2.472292 9 C s 284 2.133446 11 O s 91 -1.994202 4 C s 336 -1.798293 13 C py 41 1.690205 2 N s 227 -1.427828 9 C px 68 -1.393818 3 O s 37 1.174095 2 N s Vector 403 Occ=0.000000D+00 E= 7.442548D+00 MO Center= 6.3D-01, 2.2D+00, 1.1D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 2.947038 10 N s 311 -2.779457 12 O s 307 -1.982426 12 O s 255 1.284327 10 N py 258 1.236733 10 N px 37 -1.099392 2 N s 309 1.043823 12 O py 284 1.012843 11 O s 260 0.997277 10 N pz 200 -0.977706 8 O px Vector 404 Occ=0.000000D+00 E= 7.460792D+00 MO Center= -7.7D-01, -2.8D+00, -7.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 5.440181 2 N s 149 2.339500 6 C s 10 -2.317423 1 O s 14 -2.049849 1 O s 95 -2.045334 4 C s 91 -1.716327 4 C s 64 -1.611908 3 O s 12 -1.479483 1 O py 65 -1.142788 3 O px 119 -1.129507 5 C px Vector 405 Occ=0.000000D+00 E= 7.482589D+00 MO Center= -1.4D+00, -5.5D-01, -4.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.074112 1 O s 68 -3.030103 3 O s 284 2.311509 11 O s 38 -2.298087 2 N px 92 2.224636 4 C px 42 -2.147325 2 N px 311 -1.861466 12 O s 64 -1.844921 3 O s 254 1.764421 10 N px 280 1.768355 11 O s Vector 406 Occ=0.000000D+00 E= 7.496926D+00 MO Center= 3.1D-02, 1.3D+00, 7.2D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 3.179805 12 O s 172 -2.672875 7 C s 284 -2.382031 11 O s 334 2.371190 13 C s 118 -2.293359 5 C s 68 -2.221087 3 O s 254 -2.226690 10 N px 307 2.039170 12 O s 227 1.953126 9 C px 256 -1.719388 10 N pz Vector 407 Occ=0.000000D+00 E= 7.510806D+00 MO Center= -2.3D-01, 9.5D-01, 3.5D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 3.902838 10 N s 14 2.780917 1 O s 68 -2.434934 3 O s 95 2.378326 4 C s 149 -2.279827 6 C s 42 -2.055716 2 N px 38 -2.013533 2 N px 92 1.984464 4 C px 172 -1.942968 7 C s 280 -1.893229 11 O s Vector 408 Occ=0.000000D+00 E= 7.652396D+00 MO Center= 2.1D+00, 1.9D+00, 1.2D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.843220 6 C s 95 2.771033 4 C s 145 2.386863 6 C s 174 2.336818 7 C py 200 2.297476 8 O px 400 -2.276078 17 H s 334 -1.857117 13 C s 203 -1.694115 8 O s 177 1.574877 7 C px 253 1.537035 10 N s Vector 409 Occ=0.000000D+00 E= 7.715157D+00 MO Center= -8.0D-01, 4.1D-01, -1.7D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 2.258295 14 O s 420 2.144395 19 H s 334 -1.811415 13 C s 363 -1.578781 14 O py 340 -1.298985 13 C py 149 -1.228953 6 C s 232 1.174654 9 C py 362 1.055280 14 O px 231 1.014067 9 C px 364 0.993563 14 O pz Vector 410 Occ=0.000000D+00 E= 2.397800D+01 MO Center= 1.0D+00, -4.4D-01, 1.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.747713 4 C s 149 -1.554551 6 C s 334 -1.098389 13 C s 137 1.092864 6 C s 110 1.073885 5 C s 136 -1.001778 6 C s 109 -0.983259 5 C s 83 0.963602 4 C s 82 -0.882319 4 C s 164 0.880477 7 C s Vector 411 Occ=0.000000D+00 E= 2.421150D+01 MO Center= -1.1D-01, -1.7D-01, -1.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.921372 13 C s 326 1.637114 13 C s 325 -1.485002 13 C s 149 -1.099514 6 C s 95 1.015343 4 C s 83 -0.997436 4 C s 93 -0.931206 4 C py 82 0.905638 4 C s 218 -0.895176 9 C s 217 0.812675 9 C s Vector 412 Occ=0.000000D+00 E= 2.429006D+01 MO Center= 9.0D-01, 1.8D-01, 3.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 164 1.545278 7 C s 163 -1.393780 7 C s 218 1.043739 9 C s 83 -0.977648 4 C s 217 -0.942961 9 C s 82 0.883859 4 C s 168 -0.821429 7 C s 95 0.804097 4 C s 257 -0.760708 10 N s 149 -0.749206 6 C s Vector 413 Occ=0.000000D+00 E= 2.430305D+01 MO Center= 9.3D-01, 3.0D-01, 3.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 -1.299906 9 C s 164 1.247140 7 C s 217 1.176122 9 C s 163 -1.126137 7 C s 137 -1.050464 6 C s 136 0.951785 6 C s 83 0.825600 4 C s 82 -0.746428 4 C s 227 -0.708929 9 C px 172 0.618507 7 C s Vector 414 Occ=0.000000D+00 E= 2.433970D+01 MO Center= 1.2D+00, -1.1D+00, 2.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 1.688535 5 C s 109 -1.526430 5 C s 137 -1.089351 6 C s 136 0.985572 6 C s 83 -0.878011 4 C s 82 0.794252 4 C s 149 0.746238 6 C s 114 -0.742092 5 C s 120 0.627654 5 C py 95 -0.562865 4 C s Vector 415 Occ=0.000000D+00 E= 2.453669D+01 MO Center= 3.2D-01, -2.1D-01, -4.0D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 326 1.428290 13 C s 325 -1.277894 13 C s 149 1.185823 6 C s 95 -1.043513 4 C s 137 -0.953244 6 C s 118 -0.904207 5 C s 218 0.870983 9 C s 83 0.860959 4 C s 136 0.853680 6 C s 330 -0.811993 13 C s Vector 416 Occ=0.000000D+00 E= 3.583874D+01 MO Center= -6.6D-01, 2.1D-01, 1.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 245 -1.758853 10 N s 244 1.642550 10 N s 29 -1.487663 2 N s 28 1.389418 2 N s 149 0.966847 6 C s 95 -0.792116 4 C s 257 -0.790582 10 N s 227 -0.657168 9 C px 226 0.499288 9 C s 228 0.501738 9 C py Vector 417 Occ=0.000000D+00 E= 3.585534D+01 MO Center= -6.8D-01, -5.6D-01, -1.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 -1.759692 2 N s 28 1.642672 2 N s 245 1.488707 10 N s 244 -1.389581 10 N s 41 -0.883070 2 N s 257 0.740803 10 N s 93 -0.701224 4 C py 118 0.695520 5 C s 228 -0.663822 9 C py 172 -0.621000 7 C s Vector 418 Occ=0.000000D+00 E= 5.024116D+01 MO Center= -1.0D+00, 4.1D-01, 5.4D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.642180 10 N s 272 1.320511 11 O s 41 1.312603 2 N s 271 -1.264774 11 O s 299 1.166369 12 O s 298 -1.117166 12 O s 56 1.085840 3 O s 55 -1.040018 3 O s 2 0.946910 1 O s 1 -0.907032 1 O s Vector 419 Occ=0.000000D+00 E= 5.025472D+01 MO Center= -8.4D-01, -7.9D-01, -1.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.548493 2 N s 257 -1.331266 10 N s 2 1.324586 1 O s 1 -1.268385 1 O s 56 1.258904 3 O s 55 -1.205385 3 O s 299 -1.077982 12 O s 298 1.032166 12 O s 272 -0.919212 11 O s 271 0.880132 11 O s Vector 420 Occ=0.000000D+00 E= 5.027200D+01 MO Center= 1.7D+00, 1.8D+00, 1.1D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 -2.193367 8 O s 190 2.096260 8 O s 199 -1.012534 8 O s 174 0.752112 7 C py 145 0.746119 6 C s 173 0.728627 7 C px 118 -0.719855 5 C s 272 -0.696491 11 O s 271 0.666591 11 O s 334 -0.597549 13 C s Vector 421 Occ=0.000000D+00 E= 5.033663D+01 MO Center= -7.6D-01, 4.8D-01, -1.6D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 353 -2.261015 14 O s 352 2.161321 14 O s 361 -0.953941 14 O s 334 0.481335 13 C s 337 -0.431568 13 C pz 357 0.397584 14 O s 272 -0.365337 11 O s 364 -0.358424 14 O pz 271 0.349113 11 O s 191 -0.338674 8 O s Vector 422 Occ=0.000000D+00 E= 5.036119D+01 MO Center= -1.0D+00, -1.3D+00, -3.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.442902 3 O s 55 -1.378075 3 O s 2 -1.360581 1 O s 1 1.299561 1 O s 272 -0.898954 11 O s 299 0.864767 12 O s 271 0.858557 11 O s 298 -0.825925 12 O s 64 0.616349 3 O s 92 -0.594822 4 C px Vector 423 Occ=0.000000D+00 E= 5.036774D+01 MO Center= -6.8D-01, 1.0D+00, 4.4D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 299 -1.459572 12 O s 298 1.393811 12 O s 272 1.228395 11 O s 271 -1.173017 11 O s 2 -0.952734 1 O s 1 0.909875 1 O s 334 -0.848441 13 C s 56 0.818257 3 O s 55 -0.781376 3 O s 307 -0.604219 12 O s center of mass -------------- x = -0.04271776 y = 0.01894455 z = 0.00189821 moments of inertia (a.u.) ------------------ 3483.061698778292 -193.230355891058 -434.145221189465 -193.230355891058 1805.109217753420 -874.690420965355 -434.145221189465 -874.690420965355 4105.052936180058 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -52.000000 -52.000000 103.000000 1 1 0 0 2.064051 0.879640 0.879640 0.304771 1 0 1 0 0.225396 -0.640121 -0.640121 1.505638 1 0 0 1 0.612229 0.118742 0.118742 0.374744 2 2 0 0 -62.817150 -358.910427 -358.910427 655.003704 2 1 1 0 -1.863384 -46.634320 -46.634320 91.405256 2 1 0 1 -0.023614 -115.957355 -115.957355 231.891096 2 0 2 0 -94.762086 -779.033700 -779.033700 1463.305315 2 0 1 1 -11.328308 -224.542793 -224.542793 437.757279 2 0 0 2 -67.560419 -186.464133 -186.464133 305.367848 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 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: 428 number of shells: 184 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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: 911 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=pbe0 formula=C6H5N2O6 charge=-1 mult=1 charge = -1.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.270552 -6.777763 -1.484566 0.000045 0.001484 0.000027 2 N -1.365631 -4.713438 -1.330894 -0.000534 -0.000961 -0.000655 3 O -3.656629 -4.492324 -1.689273 0.000957 0.000044 0.000603 4 C 0.029064 -2.544724 -0.693975 0.000182 0.000038 0.000680 5 C 2.535209 -2.784354 -0.092236 -0.001051 -0.000856 0.000995 6 C 3.926015 -0.742703 0.793598 -0.000434 -0.000077 -0.000320 7 C 2.724499 1.558044 1.325680 0.001498 -0.000772 0.001388 8 O 4.099519 3.441089 2.375685 0.002619 -0.000102 -0.000110 9 C 0.177519 1.878246 0.748401 -0.001651 0.002565 -0.001347 10 N -1.178377 4.056027 1.347455 -0.000526 -0.001113 0.000564 11 O -3.324295 4.273619 0.390742 0.000434 -0.000448 0.000270 12 O -0.294846 5.692264 2.750090 0.000150 0.000094 -0.000277 13 C -1.263142 -0.051083 -0.761610 -0.000262 -0.001138 -0.001859 14 O -1.546809 0.743980 -3.347222 -0.000776 0.000850 0.000350 15 H 3.396368 -4.628855 -0.296214 0.000107 -0.000390 -0.000573 16 H 5.934125 -0.922528 1.161602 0.000154 0.000464 -0.000481 17 H 5.744286 2.760229 2.702064 -0.002278 0.000627 0.000243 18 H -3.155631 -0.224775 0.040676 0.000191 0.000694 0.000185 19 H -2.632430 2.195972 -3.232103 0.001176 -0.001003 0.000318 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.02 | 21.33 | ---------------------------------------- | WALL | 0.02 | 23.64 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 7 -791.76699892 -3.0D-04 0.00226 0.00047 0.03098 0.13659 1170.4 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 1.23925 -0.00129 2 Stretch 2 3 1.23265 -0.00103 3 Stretch 2 4 1.40548 -0.00070 4 Stretch 4 5 1.36977 -0.00044 5 Stretch 4 13 1.48666 0.00005 6 Stretch 5 6 1.38876 0.00064 7 Stretch 5 15 1.08260 0.00045 8 Stretch 6 7 1.40209 0.00005 9 Stretch 6 16 1.08453 0.00002 10 Stretch 7 8 1.35319 0.00062 11 Stretch 7 9 1.39234 0.00141 12 Stretch 8 17 0.95770 -0.00226 13 Stretch 9 10 1.39406 -0.00112 14 Stretch 9 13 1.50401 0.00026 15 Stretch 10 11 1.24864 -0.00055 16 Stretch 10 12 1.23257 -0.00004 17 Stretch 13 14 1.43932 -0.00072 18 Stretch 13 18 1.09161 -0.00016 19 Stretch 14 19 0.96131 -0.00148 20 Bend 1 2 3 122.24143 0.00038 21 Bend 1 2 4 119.33816 -0.00049 22 Bend 2 4 5 119.24653 -0.00055 23 Bend 2 4 13 118.52015 0.00013 24 Bend 3 2 4 118.41474 0.00011 25 Bend 4 5 6 121.30171 0.00008 26 Bend 4 5 15 117.89366 -0.00017 27 Bend 4 13 9 110.89104 0.00015 28 Bend 4 13 14 109.28791 0.00008 29 Bend 4 13 18 109.74748 0.00014 30 Bend 5 4 13 122.21491 0.00041 31 Bend 5 6 7 120.19857 0.00017 32 Bend 5 6 16 120.77136 0.00008 33 Bend 6 5 15 120.79560 0.00009 34 Bend 6 7 8 118.55846 0.00028 35 Bend 6 7 9 120.03890 -0.00052 36 Bend 7 6 16 118.97714 -0.00025 37 Bend 7 8 17 106.60066 -0.00002 38 Bend 7 9 10 123.29423 0.00052 39 Bend 7 9 13 121.64328 -0.00033 40 Bend 8 7 9 121.39865 0.00024 41 Bend 9 10 11 116.87954 -0.00025 42 Bend 9 10 12 121.49497 0.00009 43 Bend 9 13 14 111.06885 -0.00015 44 Bend 9 13 18 108.39424 -0.00030 45 Bend 10 9 13 114.90321 -0.00018 46 Bend 11 10 12 121.62514 0.00015 47 Bend 13 14 19 103.63431 -0.00037 48 Bend 14 13 18 107.37649 0.00008 49 Torsion 1 2 4 5 -4.30925 -0.00007 50 Torsion 1 2 4 13 174.16495 -0.00018 51 Torsion 2 4 5 6 -173.43476 -0.00013 52 Torsion 2 4 5 15 5.48016 0.00013 53 Torsion 2 4 13 9 161.31217 -0.00002 54 Torsion 2 4 13 14 -75.91969 -0.00006 55 Torsion 2 4 13 18 41.58427 0.00017 56 Torsion 3 2 4 5 174.84401 -0.00017 57 Torsion 3 2 4 13 -6.68179 -0.00028 58 Torsion 4 5 6 7 6.25736 0.00018 59 Torsion 4 5 6 16 -176.41577 0.00025 60 Torsion 4 13 9 7 20.36920 -0.00001 61 Torsion 4 13 9 10 -164.07470 0.00023 62 Torsion 4 13 14 19 170.59390 0.00016 63 Torsion 5 4 13 9 -20.26138 -0.00015 64 Torsion 5 4 13 14 102.50676 -0.00018 65 Torsion 5 4 13 18 -139.98928 0.00005 66 Torsion 5 6 7 8 174.77490 -0.00006 67 Torsion 5 6 7 9 -5.94167 -0.00012 68 Torsion 6 5 4 13 8.14983 -0.00001 69 Torsion 6 7 8 17 -4.45993 -0.00037 70 Torsion 6 7 9 10 176.33286 -0.00013 71 Torsion 6 7 9 13 -8.49022 0.00009 72 Torsion 7 6 5 15 -172.62620 -0.00008 73 Torsion 7 9 10 11 169.20351 0.00024 74 Torsion 7 9 10 12 -10.58423 0.00027 75 Torsion 7 9 13 14 -101.36155 -0.00011 76 Torsion 7 9 13 18 140.90318 0.00006 77 Torsion 8 7 6 16 -2.59967 -0.00014 78 Torsion 8 7 9 10 -4.40450 -0.00019 79 Torsion 8 7 9 13 170.77242 0.00003 80 Torsion 9 7 6 16 176.68377 -0.00020 81 Torsion 9 7 8 17 176.26681 -0.00030 82 Torsion 9 13 14 19 -66.74411 0.00030 83 Torsion 10 9 13 14 74.19455 0.00013 84 Torsion 10 9 13 18 -43.54072 0.00030 85 Torsion 11 10 9 13 -6.27018 0.00004 86 Torsion 12 10 9 13 173.94208 0.00007 87 Torsion 13 4 5 15 -172.93525 0.00024 88 Torsion 15 5 6 16 4.70067 -0.00001 89 Torsion 18 13 14 19 51.60775 -0.00010 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 27 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 27 5s4p2d O 6-311++G(2d,2p) 11 27 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 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: 428 number of shells: 184 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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: 911 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 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.09555E-06 Largest S eigenvalue : 8.82767E-06 !! The overlap matrix has 5 vectors deemed linearly dependent with eigenvalues: 1.10D-06 1.85D-06 2.27D-06 7.58D-06 8.83D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Time after variat. SCF: 1173.5 Time prior to 1st pass: 1173.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62248746 Stack Space remaining (MW): 62.26 62256420 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -791.7668014824 -1.72D+03 2.93D-04 1.42D-03 1181.1 d= 0,ls=0.0,diis 2 -791.7670595202 -2.58D-04 4.04D-05 5.59D-05 1188.7 d= 0,ls=0.0,diis 3 -791.7670553374 4.18D-06 2.74D-05 1.20D-04 1196.2 d= 0,ls=0.0,diis 4 -791.7670671803 -1.18D-05 6.72D-06 5.81D-06 1203.6 d= 0,ls=0.0,diis 5 -791.7670676626 -4.82D-07 2.57D-06 1.98D-06 1211.1 Total DFT energy = -791.767067662598 One electron energy = -2944.354364408379 Coulomb energy = 1322.881004209022 Exchange-Corr. energy = -99.188232355256 Nuclear repulsion energy = 928.894524892015 Numeric. integr. density = 103.999995164947 Total iterative time = 37.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.913797D+01 MO Center= 2.2D+00, 1.8D+00, 1.3D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.551689 8 O s 191 0.469513 8 O s Vector 2 Occ=2.000000D+00 E=-1.907758D+01 MO Center= -1.8D+00, 2.3D+00, 2.1D-01, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.551618 11 O s 272 0.469535 11 O s Vector 3 Occ=2.000000D+00 E=-1.907713D+01 MO Center= -1.9D+00, -2.4D+00, -9.0D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.551670 3 O s 56 0.469582 3 O s 41 -0.026275 2 N s Vector 4 Occ=2.000000D+00 E=-1.907675D+01 MO Center= -1.5D-01, 3.0D+00, 1.4D+00, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.551615 12 O s 299 0.469532 12 O s 257 -0.030050 10 N s Vector 5 Occ=2.000000D+00 E=-1.907344D+01 MO Center= -1.5D-01, -3.6D+00, -7.8D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.551674 1 O s 2 0.469580 1 O s 41 -0.026519 2 N s Vector 6 Occ=2.000000D+00 E=-1.906502D+01 MO Center= -8.2D-01, 3.9D-01, -1.8D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 0.551693 14 O s 353 0.469535 14 O s Vector 7 Occ=2.000000D+00 E=-1.446624D+01 MO Center= -6.2D-01, 2.1D+00, 7.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 0.557912 10 N s 245 0.465537 10 N s Vector 8 Occ=2.000000D+00 E=-1.446308D+01 MO Center= -7.2D-01, -2.5D+00, -7.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.557911 2 N s 29 0.465540 2 N s Vector 9 Occ=2.000000D+00 E=-1.019150D+01 MO Center= 1.4D+00, 8.2D-01, 7.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.563376 7 C s 164 0.463072 7 C s 95 -0.028122 4 C s 149 0.025510 6 C s Vector 10 Occ=2.000000D+00 E=-1.015527D+01 MO Center= -6.7D-01, -2.9D-02, -4.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 0.563477 13 C s 326 0.462996 13 C s Vector 11 Occ=2.000000D+00 E=-1.012894D+01 MO Center= 9.2D-02, 9.9D-01, 4.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 0.563283 9 C s 218 0.463044 9 C s Vector 12 Occ=2.000000D+00 E=-1.012429D+01 MO Center= 4.7D-02, -1.4D+00, -3.6D-01, r^2= 7.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 0.556815 4 C s 83 0.457790 4 C s 109 0.084921 5 C s 110 0.069950 5 C s Vector 13 Occ=2.000000D+00 E=-1.012190D+01 MO Center= 1.3D+00, -1.5D+00, -5.9D-02, r^2= 7.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 0.556735 5 C s 110 0.457756 5 C s 82 -0.085063 4 C s 83 -0.069833 4 C s Vector 14 Occ=2.000000D+00 E=-1.010261D+01 MO Center= 2.1D+00, -3.9D-01, 4.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 0.563173 6 C s 137 0.463039 6 C s 149 0.027726 6 C s 95 -0.026427 4 C s Vector 15 Occ=2.000000D+00 E=-1.105542D+00 MO Center= -7.5D-01, 2.3D+00, 7.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.401138 10 N s 303 0.263967 12 O s 276 0.251645 11 O s 257 0.217439 10 N s 307 0.202712 12 O s 280 0.189396 11 O s 253 0.162963 10 N s 245 -0.143574 10 N s 311 -0.108397 12 O s 284 -0.093842 11 O s Vector 16 Occ=2.000000D+00 E=-1.103928D+00 MO Center= -8.9D-01, -2.7D+00, -7.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.401888 2 N s 60 0.265787 3 O s 6 0.253285 1 O s 41 0.215203 2 N s 64 0.199361 3 O s 10 0.193990 1 O s 37 0.155061 2 N s 29 -0.143712 2 N s 14 -0.102644 1 O s 68 -0.098428 3 O s Vector 17 Occ=2.000000D+00 E=-1.001807D+00 MO Center= 2.1D+00, 1.6D+00, 1.2D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 0.502390 8 O s 199 0.421961 8 O s 191 -0.176436 8 O s 168 0.173961 7 C s 190 -0.109637 8 O s 399 0.088511 17 H s 173 -0.086312 7 C px 226 -0.082626 9 C s 197 -0.079277 8 O py 174 -0.078671 7 C py Vector 18 Occ=2.000000D+00 E=-9.270970D-01 MO Center= -8.2D-01, 1.3D+00, -1.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 357 0.278401 14 O s 303 -0.276978 12 O s 276 0.259668 11 O s 307 -0.237795 12 O s 361 0.235676 14 O s 280 0.227500 11 O s 6 -0.118630 1 O s 330 0.115049 13 C s 250 -0.109532 10 N px 10 -0.099935 1 O s Vector 19 Occ=2.000000D+00 E=-9.219170D-01 MO Center= -8.9D-01, -2.0D+00, -5.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.333931 1 O s 60 -0.326245 3 O s 10 0.291778 1 O s 64 -0.284116 3 O s 34 0.158816 2 N px 276 0.141116 11 O s 303 -0.138311 12 O s 280 0.124929 11 O s 307 -0.120317 12 O s 2 -0.117224 1 O s Vector 20 Occ=2.000000D+00 E=-9.125671D-01 MO Center= -8.8D-01, 8.0D-01, -8.4D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 357 0.408728 14 O s 361 0.347466 14 O s 276 -0.208712 11 O s 280 -0.182585 11 O s 303 0.175780 12 O s 307 0.156151 12 O s 353 -0.143750 14 O s 330 0.135730 13 C s 60 -0.099036 3 O s 284 0.093219 11 O s Vector 21 Occ=2.000000D+00 E=-7.693641D-01 MO Center= 5.4D-01, -2.9D-01, 4.1D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.217625 4 C s 114 0.211331 5 C s 222 0.196605 9 C s 95 0.192623 4 C s 141 0.175572 6 C s 168 0.164961 7 C s 149 -0.162657 6 C s 41 -0.161684 2 N s 91 0.151529 4 C s 226 0.145923 9 C s Vector 22 Occ=2.000000D+00 E=-7.178840D-01 MO Center= -1.5D-02, 1.5D-01, 1.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 222 0.266130 9 C s 257 -0.248977 10 N s 87 -0.215384 4 C s 41 0.174533 2 N s 114 -0.152742 5 C s 226 0.144388 9 C s 253 0.143852 10 N s 276 -0.127613 11 O s 280 -0.127574 11 O s 251 -0.124284 10 N py Vector 23 Occ=2.000000D+00 E=-6.785401D-01 MO Center= 6.8D-01, -4.8D-01, 9.1D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.280762 6 C s 87 -0.157857 4 C s 145 0.158559 6 C s 168 0.150374 7 C s 41 0.148302 2 N s 37 -0.136372 2 N s 114 0.131431 5 C s 33 -0.116517 2 N s 60 0.113411 3 O s 64 0.111191 3 O s Vector 24 Occ=2.000000D+00 E=-5.919569D-01 MO Center= 4.1D-01, 3.9D-01, 2.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 0.237709 5 C s 168 -0.204095 7 C s 249 0.197882 10 N s 253 0.191630 10 N s 330 -0.184995 13 C s 118 0.153321 5 C s 280 -0.142390 11 O s 276 -0.139364 11 O s 307 -0.135075 12 O s 303 -0.129045 12 O s Vector 25 Occ=2.000000D+00 E=-5.869146D-01 MO Center= 9.7D-02, -4.0D-01, -1.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.262815 13 C s 168 -0.203017 7 C s 37 -0.195577 2 N s 33 -0.194316 2 N s 334 0.155408 13 C s 172 -0.147977 7 C s 10 0.147171 1 O s 6 0.140564 1 O s 64 0.127996 3 O s 89 0.125675 4 C py Vector 26 Occ=2.000000D+00 E=-5.298993D-01 MO Center= 1.2D+00, -6.6D-02, 3.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.227674 6 C s 145 0.207633 6 C s 149 -0.206177 6 C s 95 0.194069 4 C s 114 -0.180175 5 C s 118 -0.150120 5 C s 196 0.140690 8 O px 33 0.121971 2 N s 170 -0.121174 7 C py 64 -0.115630 3 O s Vector 27 Occ=2.000000D+00 E=-4.698867D-01 MO Center= 6.5D-01, 6.9D-01, 3.9D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 0.185681 8 O px 222 0.165911 9 C s 226 0.156315 9 C s 249 -0.141829 10 N s 253 -0.141650 10 N s 280 0.132362 11 O s 10 -0.131689 1 O s 307 0.130924 12 O s 169 -0.127577 7 C px 200 0.126916 8 O px Vector 28 Occ=2.000000D+00 E=-4.566103D-01 MO Center= 3.0D-01, 6.8D-01, 4.0D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.200648 12 O s 303 0.169499 12 O s 249 -0.165032 10 N s 280 0.151496 11 O s 253 -0.143312 10 N s 276 0.128042 11 O s 334 0.120314 13 C s 87 -0.119456 4 C s 91 -0.118933 4 C s 196 -0.117044 8 O px Vector 29 Occ=2.000000D+00 E=-4.348889D-01 MO Center= -6.6D-01, -1.3D+00, -4.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.390115 6 C s 95 0.359111 4 C s 64 -0.234951 3 O s 10 -0.211986 1 O s 60 -0.198092 3 O s 6 -0.176396 1 O s 33 0.172062 2 N s 37 0.154213 2 N s 61 0.144090 3 O px 35 -0.130683 2 N py Vector 30 Occ=2.000000D+00 E=-4.141833D-01 MO Center= -3.2D-01, -1.2D-01, -1.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.135208 2 N pz 250 -0.116097 10 N px 280 -0.111710 11 O s 10 -0.107263 1 O s 35 -0.104629 2 N py 252 0.101808 10 N pz 340 0.102306 13 C py 333 0.099644 13 C pz 359 0.097460 14 O py 276 -0.096514 11 O s Vector 31 Occ=2.000000D+00 E=-4.042141D-01 MO Center= -1.1D-01, 1.1D+00, 4.7D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 0.230979 10 N pz 95 -0.197422 4 C s 149 0.180629 6 C s 248 0.146615 10 N pz 307 -0.143115 12 O s 256 0.133798 10 N pz 305 -0.126167 12 O py 169 -0.118481 7 C px 303 -0.116644 12 O s 10 0.105284 1 O s Vector 32 Occ=2.000000D+00 E=-4.023037D-01 MO Center= -4.2D-01, -3.9D-01, -1.3D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.215265 2 N pz 251 0.161736 10 N py 32 0.136396 2 N pz 40 0.130914 2 N pz 63 0.117741 3 O pz 306 -0.114518 12 O pz 252 -0.110025 10 N pz 9 0.104460 1 O pz 247 0.102781 10 N py 307 -0.090182 12 O s Vector 33 Occ=2.000000D+00 E=-3.936810D-01 MO Center= -3.5D-01, -1.9D-01, -8.9D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.180451 11 O s 250 0.164209 10 N px 276 0.138473 11 O s 87 0.133386 4 C s 34 -0.118593 2 N px 64 -0.115053 3 O s 380 -0.113268 15 H s 149 -0.111058 6 C s 332 -0.110716 13 C py 277 -0.106657 11 O px Vector 34 Occ=2.000000D+00 E=-3.837166D-01 MO Center= -7.2D-01, -4.4D-01, -3.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.255618 6 C s 95 -0.232377 4 C s 10 0.186299 1 O s 280 -0.169346 11 O s 64 -0.153006 3 O s 307 0.149946 12 O s 6 0.140455 1 O s 8 -0.127758 1 O py 61 0.127199 3 O px 276 -0.125925 11 O s Vector 35 Occ=2.000000D+00 E=-3.775940D-01 MO Center= -7.5D-01, 5.4D-01, -2.1D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.197018 12 O s 36 0.154214 2 N pz 303 0.136568 12 O s 306 0.131974 12 O pz 359 -0.131913 14 O py 251 -0.130028 10 N py 361 0.128879 14 O s 358 0.125755 14 O px 420 -0.119215 19 H s 250 -0.113132 10 N px Vector 36 Occ=2.000000D+00 E=-3.660578D-01 MO Center= 3.3D-01, -1.1D+00, -1.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.198353 3 O s 149 0.179354 6 C s 34 0.166531 2 N px 61 -0.166964 3 O px 95 -0.163014 4 C s 199 0.156745 8 O s 116 0.148047 5 C py 197 0.142223 8 O py 60 0.135973 3 O s 380 -0.134239 15 H s Vector 37 Occ=2.000000D+00 E=-3.397427D-01 MO Center= 8.8D-01, 4.5D-02, 6.9D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 142 0.201811 6 C px 390 0.179706 16 H s 331 0.175172 13 C px 138 0.139646 6 C px 389 0.123462 16 H s 327 0.115137 13 C px 146 0.100665 6 C px 41 0.098627 2 N s 170 0.097752 7 C py 410 -0.097244 18 H s Vector 38 Occ=2.000000D+00 E=-3.258791D-01 MO Center= 1.1D+00, 6.5D-01, 4.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.188166 8 O pz 149 0.176080 6 C s 95 -0.166064 4 C s 202 0.162527 8 O pz 171 0.134981 7 C pz 197 -0.126594 8 O py 194 0.125336 8 O pz 332 -0.123337 13 C py 199 -0.105344 8 O s 201 -0.099613 8 O py Vector 39 Occ=2.000000D+00 E=-3.117698D-01 MO Center= 8.5D-01, 6.7D-01, 3.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.355936 6 C s 95 0.335111 4 C s 198 -0.202453 8 O pz 202 -0.178608 8 O pz 332 -0.143010 13 C py 171 -0.141089 7 C pz 194 -0.135095 8 O pz 196 0.130944 8 O px 233 0.119750 9 C pz 200 0.107478 8 O px Vector 40 Occ=2.000000D+00 E=-2.933880D-01 MO Center= 1.3D+00, 2.6D-01, 3.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 197 0.223756 8 O py 201 0.172200 8 O py 199 0.155433 8 O s 115 -0.152210 5 C px 193 0.151485 8 O py 149 0.119023 6 C s 88 0.116795 4 C px 95 -0.111453 4 C s 143 0.110189 6 C py 111 -0.106374 5 C px Vector 41 Occ=2.000000D+00 E=-2.686595D-01 MO Center= 8.6D-01, 2.2D-01, -7.3D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.257577 6 C s 95 0.241337 4 C s 360 0.173523 14 O pz 197 -0.158173 8 O py 364 0.146073 14 O pz 170 0.142778 7 C py 199 -0.141444 8 O s 361 -0.134298 14 O s 116 0.133071 5 C py 201 -0.126911 8 O py Vector 42 Occ=2.000000D+00 E=-2.401202D-01 MO Center= -2.1D-01, -1.7D-02, -6.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 361 0.210556 14 O s 95 -0.186993 4 C s 149 0.182315 6 C s 359 -0.167024 14 O py 360 -0.151783 14 O pz 357 0.138902 14 O s 363 -0.136937 14 O py 364 -0.130823 14 O pz 420 -0.127750 19 H s 355 -0.114991 14 O py Vector 43 Occ=2.000000D+00 E=-2.151353D-01 MO Center= 1.0D+00, -5.0D-01, 5.4D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.211241 5 C pz 144 0.174576 6 C pz 198 -0.160618 8 O pz 121 0.154346 5 C pz 202 -0.147776 8 O pz 148 0.134982 6 C pz 113 0.132205 5 C pz 149 -0.126831 6 C s 90 0.121501 4 C pz 360 0.112837 14 O pz Vector 44 Occ=2.000000D+00 E=-1.842146D-01 MO Center= -8.6D-01, 1.7D+00, 3.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 0.375497 10 N s 278 0.257367 11 O py 282 0.243221 11 O py 274 0.176779 11 O py 305 0.166755 12 O py 284 -0.159897 11 O s 304 -0.154565 12 O px 308 -0.150003 12 O px 309 0.142950 12 O py 232 -0.140980 9 C py Vector 45 Occ=2.000000D+00 E=-1.817465D-01 MO Center= -8.9D-01, -2.1D+00, -6.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.314805 2 N s 62 -0.225799 3 O py 66 -0.215126 3 O py 7 -0.170722 1 O px 11 -0.170444 1 O px 8 -0.168684 1 O py 58 -0.155170 3 O py 12 -0.141544 1 O py 9 -0.132664 1 O pz 97 0.123534 4 C py Vector 46 Occ=2.000000D+00 E=-1.768087D-01 MO Center= -9.6D-01, -8.7D-01, -2.9D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.259227 6 C s 95 -0.245600 4 C s 9 0.244351 1 O pz 63 -0.233449 3 O pz 13 0.223797 1 O pz 67 -0.212536 3 O pz 5 0.164268 1 O pz 59 -0.156760 3 O pz 306 -0.149383 12 O pz 278 -0.136949 11 O py Vector 47 Occ=2.000000D+00 E=-1.764616D-01 MO Center= -9.7D-01, 6.3D-01, 1.2D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 0.236626 11 O pz 283 0.222246 11 O pz 306 -0.164615 12 O pz 63 0.161015 3 O pz 275 0.160036 11 O pz 310 -0.154260 12 O pz 257 0.152582 10 N s 67 0.146546 3 O pz 305 0.131812 12 O py 9 -0.126680 1 O pz Vector 48 Occ=2.000000D+00 E=-1.634067D-01 MO Center= -8.7D-01, -1.9D-01, -9.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 0.242522 14 O px 362 0.224893 14 O px 359 0.180573 14 O py 363 0.174797 14 O py 354 0.163957 14 O px 62 0.160422 3 O py 66 0.144214 3 O py 355 0.121870 14 O py 58 0.108170 3 O py 63 -0.105417 3 O pz Vector 49 Occ=2.000000D+00 E=-1.561081D-01 MO Center= -8.5D-01, 1.1D+00, 4.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 0.258877 12 O px 308 0.234351 12 O px 278 0.215335 11 O py 282 0.209523 11 O py 62 -0.184763 3 O py 300 0.176695 12 O px 66 -0.174427 3 O py 274 0.145576 11 O py 95 -0.138305 4 C s 149 0.135814 6 C s Vector 50 Occ=2.000000D+00 E=-1.520729D-01 MO Center= -7.3D-01, -1.1D+00, -3.9D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.340652 6 C s 95 -0.300370 4 C s 7 0.245805 1 O px 11 0.228088 1 O px 62 -0.223214 3 O py 66 -0.212405 3 O py 304 -0.169308 12 O px 3 0.167952 1 O px 308 -0.157439 12 O px 58 -0.151596 3 O py Vector 51 Occ=2.000000D+00 E=-1.366885D-01 MO Center= 4.6D-01, 3.6D-01, 2.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 0.204759 9 C pz 198 -0.159896 8 O pz 202 -0.154671 8 O pz 171 0.151720 7 C pz 90 -0.148685 4 C pz 229 0.141673 9 C pz 175 0.134395 7 C pz 221 0.129057 9 C pz 117 -0.120368 5 C pz 94 -0.118726 4 C pz Vector 52 Occ=2.000000D+00 E=-7.879307D-02 MO Center= 3.9D-01, -3.1D-01, 4.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 148 -0.215250 6 C pz 94 0.205400 4 C pz 144 -0.203579 6 C pz 90 0.201765 4 C pz 95 0.194066 4 C s 149 -0.187559 6 C s 225 0.162186 9 C pz 229 0.154691 9 C pz 140 -0.130241 6 C pz 86 0.127924 4 C pz Vector 53 Occ=0.000000D+00 E= 4.655566D-02 MO Center= 3.8D-02, -1.9D-01, 1.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.254222 5 C pz 175 -0.212558 7 C pz 40 -0.203128 2 N pz 121 0.199784 5 C pz 36 -0.181378 2 N pz 341 0.176231 13 C pz 98 -0.172069 4 C pz 117 0.170489 5 C pz 171 -0.169456 7 C pz 260 0.167237 10 N pz Vector 54 Occ=0.000000D+00 E= 8.073755D-02 MO Center= 4.3D+00, 4.3D-01, 1.4D+00, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 3.929590 16 H s 150 -3.458917 6 C px 95 -3.278894 4 C s 231 -1.628759 9 C px 149 1.548333 6 C s 402 1.321660 17 H s 96 -1.188029 4 C px 230 -1.126781 9 C s 176 -0.962638 7 C s 257 -0.897179 10 N s Vector 55 Occ=0.000000D+00 E= 9.069781D-02 MO Center= -2.3D-01, -1.4D-01, -1.6D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.236885 6 C s 95 -0.823063 4 C s 392 -0.734861 16 H s 340 -0.686972 13 C py 422 0.485584 19 H s 152 0.465181 6 C pz 412 -0.425081 18 H s 177 -0.420101 7 C px 150 0.352532 6 C px 233 -0.349539 9 C pz Vector 56 Occ=0.000000D+00 E= 1.101998D-01 MO Center= 3.5D+00, -1.4D+00, 6.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 4.058369 15 H s 392 3.470301 16 H s 124 3.207817 5 C py 149 -3.022174 6 C s 402 -2.493515 17 H s 177 2.374779 7 C px 150 -2.330590 6 C px 122 -1.585243 5 C s 340 1.537376 13 C py 95 1.201409 4 C s Vector 57 Occ=0.000000D+00 E= 1.258617D-01 MO Center= -1.6D+00, 7.5D-01, -7.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 3.870067 18 H s 392 -2.917618 16 H s 95 -2.874444 4 C s 339 2.840482 13 C px 422 2.112172 19 H s 149 2.074626 6 C s 150 1.981595 6 C px 340 -1.987052 13 C py 338 -1.942282 13 C s 382 1.386895 15 H s Vector 58 Occ=0.000000D+00 E= 1.373891D-01 MO Center= 1.4D+00, -5.2D-01, -1.8D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 6.584725 16 H s 382 -5.690929 15 H s 150 -4.197191 6 C px 124 -4.092318 5 C py 149 -2.847148 6 C s 123 2.479754 5 C px 422 2.085650 19 H s 340 -1.945765 13 C py 402 -1.938544 17 H s 412 -1.878920 18 H s Vector 59 Occ=0.000000D+00 E= 1.462449D-01 MO Center= 2.3D-01, -7.3D-01, 6.5D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 5.427515 15 H s 412 -5.249041 18 H s 392 -4.632723 16 H s 339 -4.006337 13 C px 124 3.640668 5 C py 150 3.036451 6 C px 341 2.157156 13 C pz 123 -2.039369 5 C px 402 2.041319 17 H s 177 -1.902200 7 C px Vector 60 Occ=0.000000D+00 E= 1.671577D-01 MO Center= 4.5D-01, 7.9D-01, 3.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.027031 10 N s 231 6.067894 9 C px 150 5.242809 6 C px 149 -4.138568 6 C s 392 -4.151428 16 H s 41 3.569869 2 N s 338 -3.337860 13 C s 177 -3.303559 7 C px 96 3.120244 4 C px 402 2.912241 17 H s Vector 61 Occ=0.000000D+00 E= 1.709189D-01 MO Center= 4.5D-01, -6.3D-01, 2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.052895 4 C s 149 -1.854114 6 C s 97 -1.832738 4 C py 41 -1.794991 2 N s 257 1.493311 10 N s 231 1.438389 9 C px 98 1.313831 4 C pz 412 1.276900 18 H s 125 -1.165911 5 C pz 340 0.829697 13 C py Vector 62 Occ=0.000000D+00 E= 1.752535D-01 MO Center= 9.1D-01, -2.3D-01, -5.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.424171 4 C py 41 3.164226 2 N s 232 2.717934 9 C py 340 -2.638851 13 C py 422 1.446742 19 H s 14 -1.286152 1 O s 341 1.269149 13 C pz 42 1.211942 2 N px 152 1.180800 6 C pz 177 -1.128700 7 C px Vector 63 Occ=0.000000D+00 E= 1.799717D-01 MO Center= 1.1D+00, 3.3D-01, 7.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 4.019187 2 N s 232 3.998464 9 C py 97 2.732265 4 C py 149 -2.680275 6 C s 257 -2.173189 10 N s 338 -1.918553 13 C s 177 -1.876702 7 C px 402 1.878814 17 H s 203 1.858878 8 O s 150 -1.714364 6 C px Vector 64 Occ=0.000000D+00 E= 1.842156D-01 MO Center= 2.8D+00, -4.6D-02, 6.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.830283 4 C s 149 -20.262317 6 C s 150 11.043079 6 C px 392 -7.983879 16 H s 231 7.609037 9 C px 97 7.401654 4 C py 96 6.756328 4 C px 41 5.405211 2 N s 177 4.787644 7 C px 230 4.335021 9 C s Vector 65 Occ=0.000000D+00 E= 2.003848D-01 MO Center= 1.1D+00, -9.0D-01, -7.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.644553 2 N s 125 1.530604 5 C pz 341 -1.438732 13 C pz 177 1.278483 7 C px 150 -1.184167 6 C px 98 1.129638 4 C pz 392 1.088678 16 H s 412 1.071062 18 H s 97 1.043977 4 C py 152 -1.046659 6 C pz Vector 66 Occ=0.000000D+00 E= 2.062045D-01 MO Center= 7.5D-01, -2.5D-01, 1.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 5.222213 9 C py 95 4.951110 4 C s 257 -4.946313 10 N s 149 -4.867361 6 C s 178 -3.117317 7 C py 341 2.421754 13 C pz 179 -2.164860 7 C pz 412 -1.986673 18 H s 14 -1.720312 1 O s 365 1.722680 14 O s Vector 67 Occ=0.000000D+00 E= 2.103688D-01 MO Center= 1.8D+00, -7.6D-01, 2.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.986347 6 C s 150 6.212519 6 C px 177 -6.096259 7 C px 392 -6.109166 16 H s 382 -4.805112 15 H s 124 -4.616170 5 C py 95 -3.584844 4 C s 340 -3.468309 13 C py 338 3.148512 13 C s 122 2.606804 5 C s Vector 68 Occ=0.000000D+00 E= 2.130897D-01 MO Center= 9.5D-01, 9.9D-01, 2.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 231 2.809938 9 C px 178 2.640193 7 C py 340 -2.625680 13 C py 179 -2.287458 7 C pz 257 1.710162 10 N s 97 1.663064 4 C py 152 1.578966 6 C pz 41 1.560080 2 N s 311 1.381100 12 O s 151 -1.351156 6 C py Vector 69 Occ=0.000000D+00 E= 2.189705D-01 MO Center= 8.1D-01, -1.4D-01, 5.6D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 19.188330 4 C s 149 -18.264250 6 C s 178 -8.907051 7 C py 257 -6.029381 10 N s 230 5.867633 9 C s 41 -5.398630 2 N s 123 4.928225 5 C px 340 4.921632 13 C py 150 4.326882 6 C px 392 -4.223359 16 H s Vector 70 Occ=0.000000D+00 E= 2.321527D-01 MO Center= -5.8D-01, 4.3D-01, -2.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.477739 4 C s 339 -6.343510 13 C px 149 -6.257285 6 C s 340 4.943681 13 C py 412 -3.865851 18 H s 230 2.792479 9 C s 178 -2.733251 7 C py 233 -2.628284 9 C pz 422 -2.565009 19 H s 341 2.182541 13 C pz Vector 71 Occ=0.000000D+00 E= 2.327879D-01 MO Center= 3.3D-01, -3.3D-01, -2.8D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 -5.455162 9 C pz 149 5.270303 6 C s 179 4.864893 7 C pz 232 -4.078609 9 C py 257 4.069951 10 N s 95 -3.879720 4 C s 178 3.819653 7 C py 339 -3.746398 13 C px 123 -3.235115 5 C px 341 3.046611 13 C pz Vector 72 Occ=0.000000D+00 E= 2.419867D-01 MO Center= -4.0D-01, 5.0D-01, -1.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.083481 10 N s 339 -6.627767 13 C px 412 -6.429915 18 H s 232 -5.659035 9 C py 233 3.317323 9 C pz 149 3.149188 6 C s 178 2.952531 7 C py 179 -2.885498 7 C pz 284 -2.685664 11 O s 311 -2.212175 12 O s Vector 73 Occ=0.000000D+00 E= 2.432742D-01 MO Center= -3.7D-01, -2.0D-01, 2.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.052172 10 N s 232 -8.769553 9 C py 95 -7.637013 4 C s 97 -7.512184 4 C py 149 7.397892 6 C s 123 -6.033988 5 C px 41 -5.704337 2 N s 178 5.695530 7 C py 412 5.207800 18 H s 124 4.868645 5 C py Vector 74 Occ=0.000000D+00 E= 2.494904D-01 MO Center= 1.3D+00, -7.5D-01, 1.8D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -41.539531 6 C s 95 37.976788 4 C s 177 12.336221 7 C px 123 11.577244 5 C px 178 -9.949599 7 C py 231 8.832483 9 C px 340 7.331362 13 C py 230 7.152115 9 C s 41 -6.440439 2 N s 257 5.802178 10 N s Vector 75 Occ=0.000000D+00 E= 2.524541D-01 MO Center= 9.3D-01, -7.7D-01, 1.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.878213 4 C s 124 9.519998 5 C py 41 -8.834989 2 N s 149 -8.525805 6 C s 382 6.998228 15 H s 340 6.712689 13 C py 150 5.234501 6 C px 151 -5.222551 6 C py 392 -4.160947 16 H s 97 -3.902838 4 C py Vector 76 Occ=0.000000D+00 E= 2.585248D-01 MO Center= -8.7D-02, 1.3D-02, 1.5D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -21.229148 6 C s 95 19.567741 4 C s 231 6.188918 9 C px 340 6.147500 13 C py 311 4.946014 12 O s 341 4.926316 13 C pz 123 4.778672 5 C px 98 -4.349600 4 C pz 177 4.343074 7 C px 125 4.094195 5 C pz Vector 77 Occ=0.000000D+00 E= 2.660086D-01 MO Center= 4.7D-01, -6.2D-01, -4.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 19.566105 4 C s 149 -19.372061 6 C s 232 11.750693 9 C py 231 10.773541 9 C px 150 10.478740 6 C px 178 -10.202658 7 C py 392 -8.110387 16 H s 382 7.102580 15 H s 124 6.595805 5 C py 339 -6.502265 13 C px Vector 78 Occ=0.000000D+00 E= 2.689150D-01 MO Center= -4.4D-01, -4.3D-01, -4.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -19.601401 6 C s 95 17.960127 4 C s 340 7.694805 13 C py 341 -7.322934 13 C pz 233 6.698958 9 C pz 98 6.010482 4 C pz 124 5.507452 5 C py 177 5.355861 7 C px 41 5.270567 2 N s 123 4.359294 5 C px Vector 79 Occ=0.000000D+00 E= 2.701214D-01 MO Center= 1.4D+00, -9.1D-01, -2.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 -7.774344 4 C pz 125 7.741794 5 C pz 95 7.679759 4 C s 179 6.441254 7 C pz 149 -6.054337 6 C s 341 6.076482 13 C pz 152 -6.021246 6 C pz 233 -5.785915 9 C pz 41 -4.198010 2 N s 257 -3.614767 10 N s Vector 80 Occ=0.000000D+00 E= 2.819030D-01 MO Center= 5.3D-01, -2.1D-01, 3.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -10.220010 6 C s 177 10.029093 7 C px 95 9.609983 4 C s 123 6.791173 5 C px 150 -6.326787 6 C px 96 -5.701724 4 C px 124 4.762283 5 C py 258 4.356615 10 N px 231 -4.210581 9 C px 42 3.634629 2 N px Vector 81 Occ=0.000000D+00 E= 2.889223D-01 MO Center= 1.1D+00, 2.7D-02, 5.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.233274 6 C s 150 7.065665 6 C px 177 -6.960046 7 C px 392 -6.703823 16 H s 41 6.284840 2 N s 95 -5.348119 4 C s 14 -3.821953 1 O s 203 3.350245 8 O s 284 3.308082 11 O s 178 -3.240743 7 C py Vector 82 Occ=0.000000D+00 E= 3.013580D-01 MO Center= -1.1D+00, -5.6D-01, -5.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 -11.486765 13 C py 42 10.674013 2 N px 68 9.874580 3 O s 257 8.362765 10 N s 284 -7.545831 11 O s 14 -6.929878 1 O s 258 -6.585989 10 N px 96 -6.206072 4 C px 43 -5.881262 2 N py 41 -5.823107 2 N s Vector 83 Occ=0.000000D+00 E= 3.066262D-01 MO Center= -4.7D-01, 1.6D-01, 3.1D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -77.660424 6 C s 95 72.019768 4 C s 178 -22.580666 7 C py 231 19.154606 9 C px 177 17.114369 7 C px 123 16.498881 5 C px 232 14.388341 9 C py 230 14.238324 9 C s 340 14.193723 13 C py 233 10.142035 9 C pz Vector 84 Occ=0.000000D+00 E= 3.163288D-01 MO Center= 6.3D-01, 3.4D-01, 2.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.157931 10 N s 232 -6.716282 9 C py 311 -5.670978 12 O s 124 -3.164222 5 C py 150 3.110828 6 C px 233 -3.013704 9 C pz 149 -2.958572 6 C s 259 2.914629 10 N py 177 2.867396 7 C px 341 2.841030 13 C pz Vector 85 Occ=0.000000D+00 E= 3.225797D-01 MO Center= 2.2D-01, 2.8D-02, -2.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 28.443054 6 C s 95 -21.577732 4 C s 231 -13.714487 9 C px 257 -9.840522 10 N s 41 -9.683828 2 N s 97 -7.597968 4 C py 96 -7.364237 4 C px 150 -6.413043 6 C px 340 -5.520955 13 C py 338 4.862341 13 C s Vector 86 Occ=0.000000D+00 E= 3.277723D-01 MO Center= 3.1D-01, -9.6D-01, -9.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 14.243389 2 N s 97 12.755662 4 C py 340 -8.104004 13 C py 232 7.584173 9 C py 14 -6.887808 1 O s 124 -5.626505 5 C py 257 -5.336902 10 N s 43 -5.241707 2 N py 231 -4.679938 9 C px 98 3.778000 4 C pz Vector 87 Occ=0.000000D+00 E= 3.297538D-01 MO Center= -7.3D-02, -4.0D-01, 5.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.694352 4 C s 149 -10.296139 6 C s 257 -7.535875 10 N s 41 -6.948123 2 N s 150 5.686254 6 C px 230 5.224163 9 C s 232 4.745501 9 C py 178 -4.170763 7 C py 392 -4.082991 16 H s 339 -3.801756 13 C px Vector 88 Occ=0.000000D+00 E= 3.407984D-01 MO Center= 1.5D-01, 3.1D-02, -2.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 16.602307 6 C s 95 -14.820347 4 C s 97 -13.812624 4 C py 41 -13.329509 2 N s 257 13.340954 10 N s 232 -12.603916 9 C py 96 -6.257387 4 C px 311 -5.848833 12 O s 233 -5.721561 9 C pz 14 4.664617 1 O s Vector 89 Occ=0.000000D+00 E= 3.495822D-01 MO Center= -1.5D-01, -5.0D-01, -7.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 6.313659 6 C px 149 -5.714730 6 C s 231 5.469132 9 C px 95 4.801031 4 C s 124 -4.103302 5 C py 257 3.853423 10 N s 96 3.348819 4 C px 258 -3.246012 10 N px 392 -3.208161 16 H s 284 -3.081472 11 O s Vector 90 Occ=0.000000D+00 E= 3.545734D-01 MO Center= -3.4D-01, -7.0D-02, -4.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.606329 10 N s 340 -4.618109 13 C py 95 -3.941993 4 C s 149 3.762038 6 C s 41 -3.111484 2 N s 98 -1.747485 4 C pz 232 -1.547102 9 C py 43 -1.517080 2 N py 124 -1.454930 5 C py 123 -1.375794 5 C px Vector 91 Occ=0.000000D+00 E= 3.608564D-01 MO Center= 2.1D-01, 2.7D-01, -5.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 26.855982 4 C s 149 -25.760046 6 C s 340 10.281073 13 C py 150 10.025727 6 C px 96 7.971261 4 C px 42 -6.714959 2 N px 97 6.430167 4 C py 231 6.257474 9 C px 178 -5.824960 7 C py 230 5.751721 9 C s Vector 92 Occ=0.000000D+00 E= 3.656738D-01 MO Center= -4.6D-01, 9.3D-02, -3.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 9.204450 2 N s 232 8.054854 9 C py 98 6.743707 4 C pz 97 6.215637 4 C py 149 -5.317151 6 C s 95 4.946858 4 C s 259 -4.461408 10 N py 257 -4.348198 10 N s 178 -4.231956 7 C py 150 4.014580 6 C px Vector 93 Occ=0.000000D+00 E= 3.725076D-01 MO Center= 7.1D-02, 9.1D-01, 5.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 14.809985 10 N s 232 -7.088993 9 C py 284 -5.807065 11 O s 231 5.633901 9 C px 41 5.038255 2 N s 178 4.702764 7 C py 179 4.055076 7 C pz 258 -3.742341 10 N px 233 -3.542979 9 C pz 149 -3.099670 6 C s Vector 94 Occ=0.000000D+00 E= 3.782556D-01 MO Center= 1.4D-01, 9.0D-02, -2.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 26.969763 6 C s 95 -21.691116 4 C s 177 -12.344377 7 C px 340 -8.787325 13 C py 123 -7.861182 5 C px 178 7.589720 7 C py 257 -7.465084 10 N s 258 -5.026075 10 N px 150 4.601098 6 C px 311 4.368471 12 O s Vector 95 Occ=0.000000D+00 E= 3.852101D-01 MO Center= 2.1D-01, 6.4D-01, 1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 11.567924 4 C s 149 -11.423732 6 C s 340 5.371233 13 C py 177 4.611717 7 C px 41 -3.640640 2 N s 150 3.633399 6 C px 311 -2.588217 12 O s 98 2.366574 4 C pz 260 2.211843 10 N pz 172 2.118489 7 C s Vector 96 Occ=0.000000D+00 E= 3.887436D-01 MO Center= 1.2D-01, 7.2D-01, 5.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 6.822070 13 C py 95 5.289858 4 C s 232 -4.266230 9 C py 341 -3.979853 13 C pz 177 3.858005 7 C px 231 -3.333460 9 C px 149 -3.173922 6 C s 339 2.770640 13 C px 150 2.706450 6 C px 233 2.591218 9 C pz Vector 97 Occ=0.000000D+00 E= 3.943515D-01 MO Center= 5.5D-01, -2.7D-01, 3.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 5.374606 13 C py 41 4.994798 2 N s 124 4.820983 5 C py 95 4.234199 4 C s 382 4.039864 15 H s 149 -4.013252 6 C s 150 3.422311 6 C px 178 -2.903807 7 C py 339 -2.796439 13 C px 98 -2.753502 4 C pz Vector 98 Occ=0.000000D+00 E= 3.995892D-01 MO Center= 4.0D-01, -3.8D-01, 3.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.557114 6 C s 124 5.290552 5 C py 150 4.735622 6 C px 382 4.660620 15 H s 123 -4.607621 5 C px 392 -3.691341 16 H s 179 3.632258 7 C pz 177 -2.610569 7 C px 381 2.582056 15 H s 95 -2.418358 4 C s Vector 99 Occ=0.000000D+00 E= 4.043483D-01 MO Center= 2.5D-01, 3.3D-01, 4.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 16.754458 6 C s 95 -14.414676 4 C s 257 -10.527394 10 N s 97 -6.712541 4 C py 177 -6.201468 7 C px 150 -5.582189 6 C px 98 -5.217159 4 C pz 231 -4.995283 9 C px 96 -4.452760 4 C px 233 -4.168996 9 C pz Vector 100 Occ=0.000000D+00 E= 4.098146D-01 MO Center= 3.6D-01, -2.7D-01, 1.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.962146 4 C s 340 12.150800 13 C py 149 -11.953271 6 C s 124 7.320783 5 C py 232 -6.897059 9 C py 177 6.652132 7 C px 150 6.590891 6 C px 151 -6.245005 6 C py 41 -5.158073 2 N s 97 -4.996760 4 C py Vector 101 Occ=0.000000D+00 E= 4.145349D-01 MO Center= -3.1D-02, 5.1D-01, 1.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -10.128085 6 C s 95 9.866610 4 C s 339 -6.130870 13 C px 412 -4.097520 18 H s 124 4.042267 5 C py 150 -4.047802 6 C px 340 4.028738 13 C py 257 -3.621595 10 N s 177 3.473816 7 C px 392 2.875723 16 H s Vector 102 Occ=0.000000D+00 E= 4.183463D-01 MO Center= 7.6D-02, -7.5D-01, -1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 10.676521 6 C px 231 9.855476 9 C px 257 6.537971 10 N s 392 -6.348258 16 H s 338 -5.535899 13 C s 149 -5.414556 6 C s 124 5.184331 5 C py 96 4.370113 4 C px 382 4.390680 15 H s 177 -4.115612 7 C px Vector 103 Occ=0.000000D+00 E= 4.260836D-01 MO Center= 2.3D-02, 5.4D-02, -1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 61.188983 4 C s 149 -60.209415 6 C s 178 -20.040648 7 C py 41 -18.677569 2 N s 232 18.420454 9 C py 231 15.134791 9 C px 230 14.833439 9 C s 177 12.457684 7 C px 123 10.268717 5 C px 150 7.683694 6 C px Vector 104 Occ=0.000000D+00 E= 4.316227D-01 MO Center= -4.0D-02, -4.6D-01, -3.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 11.192399 2 N px 123 8.303706 5 C px 96 -7.782238 4 C px 68 7.724841 3 O s 43 -6.934975 2 N py 14 -6.900278 1 O s 340 -5.476955 13 C py 178 -4.492921 7 C py 232 4.108503 9 C py 98 4.058101 4 C pz Vector 105 Occ=0.000000D+00 E= 4.337116D-01 MO Center= -4.1D-01, 9.7D-01, 5.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -20.504938 6 C s 95 19.069053 4 C s 231 11.316640 9 C px 258 -9.952989 10 N px 233 9.428851 9 C pz 260 -8.415259 10 N pz 150 7.963855 6 C px 311 7.591978 12 O s 284 -6.237422 11 O s 230 6.038314 9 C s Vector 106 Occ=0.000000D+00 E= 4.418811D-01 MO Center= 3.1D-02, -9.1D-01, -3.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 31.580646 6 C s 95 -26.831378 4 C s 177 -11.872015 7 C px 123 -11.115482 5 C px 178 8.362718 7 C py 150 7.069552 6 C px 340 -6.378559 13 C py 392 -5.883330 16 H s 233 -5.840609 9 C pz 231 -4.423207 9 C px Vector 107 Occ=0.000000D+00 E= 4.437948D-01 MO Center= 3.0D-01, -2.3D-01, -1.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.344162 6 C s 203 7.635701 8 O s 177 -7.459186 7 C px 98 -6.489712 4 C pz 150 6.141076 6 C px 95 -6.073451 4 C s 44 4.883427 2 N pz 259 4.625984 10 N py 392 -4.242857 16 H s 340 -4.107519 13 C py Vector 108 Occ=0.000000D+00 E= 4.473584D-01 MO Center= 4.6D-03, -4.1D-01, -2.5D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 3.896718 15 H s 124 3.833073 5 C py 179 3.467380 7 C pz 232 3.308885 9 C py 233 -3.217296 9 C pz 177 3.058128 7 C px 98 -2.976822 4 C pz 381 2.779241 15 H s 259 -2.755163 10 N py 260 2.759122 10 N pz Vector 109 Occ=0.000000D+00 E= 4.547847D-01 MO Center= -3.4D-01, 2.5D-01, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 12.001362 6 C s 95 -9.270893 4 C s 340 7.256297 13 C py 233 -6.472246 9 C pz 232 -6.310696 9 C py 97 -6.072937 4 C py 257 -4.978203 10 N s 178 4.518644 7 C py 123 -4.032186 5 C px 177 -3.856122 7 C px Vector 110 Occ=0.000000D+00 E= 4.586321D-01 MO Center= 2.4D-01, -9.0D-02, 4.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 18.389649 6 C s 95 -13.409195 4 C s 124 -9.834889 5 C py 203 -8.541447 8 O s 340 -7.204377 13 C py 233 -7.023342 9 C pz 177 -6.481683 7 C px 178 5.310808 7 C py 382 -5.325847 15 H s 338 5.196119 13 C s Vector 111 Occ=0.000000D+00 E= 4.694541D-01 MO Center= -5.0D-01, 4.0D-01, -4.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 9.225885 13 C px 231 -6.885292 9 C px 179 5.974725 7 C pz 177 5.589007 7 C px 412 4.472115 18 H s 43 -4.311194 2 N py 259 -4.288422 10 N py 68 4.218912 3 O s 258 4.066512 10 N px 233 -3.879783 9 C pz Vector 112 Occ=0.000000D+00 E= 4.741582D-01 MO Center= -9.2D-02, -2.1D-02, 1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.694499 4 C s 149 -8.979586 6 C s 258 -6.703130 10 N px 150 6.411852 6 C px 96 6.274791 4 C px 42 -6.157773 2 N px 98 5.417254 4 C pz 123 -5.254018 5 C px 284 -5.200500 11 O s 151 -4.840997 6 C py Vector 113 Occ=0.000000D+00 E= 4.798872D-01 MO Center= -3.4D-01, 3.5D-01, 3.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 9.694974 9 C py 259 -8.322232 10 N py 340 -5.445400 13 C py 338 -4.870959 13 C s 177 -4.272562 7 C px 311 4.279680 12 O s 95 -4.234099 4 C s 43 3.933283 2 N py 233 3.579038 9 C pz 339 -3.445226 13 C px Vector 114 Occ=0.000000D+00 E= 4.854115D-01 MO Center= -1.6D-01, 7.1D-01, 8.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -54.454988 6 C s 95 50.453580 4 C s 231 21.262315 9 C px 178 -17.741709 7 C py 340 12.621177 13 C py 150 11.265931 6 C px 230 10.328063 9 C s 232 9.131209 9 C py 123 8.546341 5 C px 338 -8.339949 13 C s Vector 115 Occ=0.000000D+00 E= 4.863789D-01 MO Center= 8.0D-02, 5.8D-01, 1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 26.908961 6 C s 95 -23.266112 4 C s 231 -12.068328 9 C px 340 -9.101965 13 C py 96 -7.770497 4 C px 124 -7.117371 5 C py 203 6.894028 8 O s 42 6.802210 2 N px 338 6.238386 13 C s 177 -6.190822 7 C px Vector 116 Occ=0.000000D+00 E= 4.931798D-01 MO Center= -1.7D-01, 9.8D-02, -2.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 13.080624 6 C s 95 -10.156811 4 C s 203 6.182248 8 O s 124 -4.669842 5 C py 401 -4.541045 17 H s 340 -4.398629 13 C py 341 -4.279672 13 C pz 177 -4.161728 7 C px 123 -4.065302 5 C px 231 -4.049340 9 C px Vector 117 Occ=0.000000D+00 E= 5.046279D-01 MO Center= -2.4D-01, -2.6D-01, -6.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.020831 2 N py 421 -5.696157 19 H s 149 -5.136919 6 C s 14 4.929635 1 O s 95 4.945477 4 C s 340 4.761440 13 C py 260 4.501106 10 N pz 365 4.158623 14 O s 367 3.442434 14 O py 401 -3.204558 17 H s Vector 118 Occ=0.000000D+00 E= 5.116934D-01 MO Center= -3.8D-01, -7.9D-01, -5.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -26.130380 6 C s 95 24.136100 4 C s 97 10.657106 4 C py 232 10.241711 9 C py 177 9.844293 7 C px 43 -9.598555 2 N py 14 -6.649189 1 O s 178 -5.830823 7 C py 123 5.551763 5 C px 124 5.374518 5 C py Vector 119 Occ=0.000000D+00 E= 5.164896D-01 MO Center= 1.1D-01, -1.6D-02, -7.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.831274 4 C s 149 -12.051415 6 C s 340 10.840720 13 C py 177 7.398752 7 C px 124 6.035683 5 C py 41 -5.748675 2 N s 97 -5.279285 4 C py 203 -5.300264 8 O s 96 -4.824803 4 C px 68 4.632046 3 O s Vector 120 Occ=0.000000D+00 E= 5.322025D-01 MO Center= 2.8D-01, 1.1D+00, 8.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 26.164640 4 C s 149 -24.161732 6 C s 232 14.954098 9 C py 257 -14.560705 10 N s 178 -10.309367 7 C py 259 -8.204897 10 N py 233 7.705619 9 C pz 230 7.583599 9 C s 311 7.057548 12 O s 150 6.777162 6 C px Vector 121 Occ=0.000000D+00 E= 5.439187D-01 MO Center= 2.6D-01, 2.1D-01, 3.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.847709 4 C s 149 -13.543167 6 C s 257 -12.428976 10 N s 41 8.344439 2 N s 340 6.569951 13 C py 284 6.488751 11 O s 68 -6.089280 3 O s 258 5.525631 10 N px 232 5.323711 9 C py 311 4.873407 12 O s Vector 122 Occ=0.000000D+00 E= 5.461397D-01 MO Center= -3.3D-01, -8.7D-01, -8.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -43.331481 6 C s 95 39.903796 4 C s 231 11.161986 9 C px 177 10.966289 7 C px 178 -10.921736 7 C py 232 9.241258 9 C py 123 8.286240 5 C px 341 8.156024 13 C pz 365 7.573807 14 O s 96 7.211840 4 C px Vector 123 Occ=0.000000D+00 E= 5.544514D-01 MO Center= -6.7D-01, -3.7D-01, -2.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 23.167332 2 N s 95 -13.305159 4 C s 257 12.175178 10 N s 149 11.425335 6 C s 14 -9.491595 1 O s 68 -9.038607 3 O s 284 -7.431482 11 O s 311 -5.576883 12 O s 232 -5.163123 9 C py 178 4.772372 7 C py Vector 124 Occ=0.000000D+00 E= 5.582378D-01 MO Center= -1.1D+00, -2.9D-03, -4.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 16.526001 10 N s 41 11.503439 2 N s 232 -10.219296 9 C py 95 -7.214610 4 C s 178 7.127128 7 C py 339 7.134091 13 C px 97 6.422696 4 C py 284 -6.132504 11 O s 68 -5.328766 3 O s 42 -5.152580 2 N px Vector 125 Occ=0.000000D+00 E= 5.730615D-01 MO Center= -4.1D-01, 1.1D+00, -7.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 -15.576421 14 O s 149 14.825897 6 C s 257 -13.134216 10 N s 95 -11.544243 4 C s 231 -9.099623 9 C px 421 8.167452 19 H s 258 6.140178 10 N px 284 5.968129 11 O s 41 5.647075 2 N s 338 5.363930 13 C s Vector 126 Occ=0.000000D+00 E= 5.805277D-01 MO Center= -3.4D-01, 3.3D-01, -5.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 27.742322 10 N s 41 -17.333841 2 N s 232 -13.577869 9 C py 284 -11.601671 11 O s 311 -11.378398 12 O s 14 9.818191 1 O s 97 -9.667468 4 C py 259 6.079915 10 N py 43 5.171052 2 N py 421 4.614139 19 H s Vector 127 Occ=0.000000D+00 E= 5.993132D-01 MO Center= 3.0D-01, -2.7D-01, 1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -38.924058 6 C s 95 35.421172 4 C s 41 -16.986159 2 N s 178 -11.086994 7 C py 231 9.883625 9 C px 232 9.588203 9 C py 68 8.393252 3 O s 230 8.000884 9 C s 177 7.628316 7 C px 311 7.162729 12 O s Vector 128 Occ=0.000000D+00 E= 6.210014D-01 MO Center= 1.1D+00, -1.6D-01, 2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 9.077631 6 C s 284 7.787762 11 O s 95 -7.254701 4 C s 311 -5.732901 12 O s 14 4.981245 1 O s 43 4.827090 2 N py 340 4.826766 13 C py 68 -4.752546 3 O s 97 -4.323095 4 C py 232 -4.323343 9 C py Vector 129 Occ=0.000000D+00 E= 6.384708D-01 MO Center= 6.1D-01, -3.1D-01, 3.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.463892 3 O s 311 -11.178915 12 O s 149 -10.864088 6 C s 42 9.674054 2 N px 257 8.831721 10 N s 14 -7.750023 1 O s 95 7.650100 4 C s 177 7.617078 7 C px 258 7.615598 10 N px 150 -6.764876 6 C px Vector 130 Occ=0.000000D+00 E= 6.440260D-01 MO Center= 5.3D-01, 1.7D-01, 2.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 13.202563 12 O s 68 -10.983620 3 O s 284 -9.944971 11 O s 41 8.650423 2 N s 258 -7.020731 10 N px 260 -6.402127 10 N pz 42 -6.290382 2 N px 259 -5.417389 10 N py 124 -4.830079 5 C py 97 4.702564 4 C py Vector 131 Occ=0.000000D+00 E= 6.486816D-01 MO Center= 5.9D-01, -3.7D-01, 1.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 10.017446 6 C px 68 8.455855 3 O s 311 8.471223 12 O s 258 -7.959862 10 N px 284 -7.758173 11 O s 340 -7.376965 13 C py 14 -7.136059 1 O s 43 -6.849759 2 N py 42 6.557507 2 N px 392 -6.371142 16 H s Vector 132 Occ=0.000000D+00 E= 6.634543D-01 MO Center= 5.1D-01, 2.2D-01, -2.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 7.410104 13 C py 257 5.675033 10 N s 95 5.423361 4 C s 149 -5.380689 6 C s 311 -5.377867 12 O s 150 5.077546 6 C px 68 -4.827964 3 O s 42 -4.757422 2 N px 41 3.861563 2 N s 124 3.542964 5 C py Vector 133 Occ=0.000000D+00 E= 6.764000D-01 MO Center= 6.5D-01, -1.1D-01, 7.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 8.577585 11 O s 340 -5.923104 13 C py 257 -5.718847 10 N s 97 5.507813 4 C py 232 5.091020 9 C py 150 4.535174 6 C px 14 -3.913859 1 O s 43 -3.761663 2 N py 178 -3.668595 7 C py 392 -3.442731 16 H s Vector 134 Occ=0.000000D+00 E= 6.831323D-01 MO Center= -1.5D-01, -4.0D-01, 1.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -22.319491 6 C s 95 21.283867 4 C s 14 15.799367 1 O s 68 -13.744312 3 O s 311 -13.528807 12 O s 42 -12.045634 2 N px 340 11.717174 13 C py 284 11.412244 11 O s 258 9.115724 10 N px 43 8.493399 2 N py Vector 135 Occ=0.000000D+00 E= 6.883135D-01 MO Center= 5.2D-01, -2.2D-01, -9.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 17.635763 6 C s 95 -15.622155 4 C s 14 11.239322 1 O s 68 -9.611089 3 O s 42 -7.821876 2 N px 178 7.243790 7 C py 43 7.064945 2 N py 284 -6.279491 11 O s 123 -6.174220 5 C px 177 -5.458999 7 C px Vector 136 Occ=0.000000D+00 E= 6.956273D-01 MO Center= 4.2D-01, -5.7D-01, -1.4D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 22.649722 6 C s 95 -20.109960 4 C s 14 7.678818 1 O s 97 -7.509827 4 C py 123 -6.452991 5 C px 178 6.116534 7 C py 177 -5.960028 7 C px 41 -5.379767 2 N s 232 -5.059901 9 C py 421 4.616343 19 H s Vector 137 Occ=0.000000D+00 E= 7.002789D-01 MO Center= 1.1D+00, -6.3D-01, 8.7D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 15.268288 6 C s 95 -13.316664 4 C s 41 -9.762322 2 N s 97 -7.487128 4 C py 232 -7.196036 9 C py 14 5.878997 1 O s 178 4.790940 7 C py 98 -4.615557 4 C pz 96 -4.297632 4 C px 43 3.957923 2 N py Vector 138 Occ=0.000000D+00 E= 7.128375D-01 MO Center= 3.6D-01, 5.8D-01, 3.8D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 6.996205 2 N s 149 -6.067470 6 C s 257 5.929808 10 N s 95 4.842089 4 C s 336 4.063101 13 C py 177 3.538281 7 C px 284 -3.548159 11 O s 68 -3.153202 3 O s 340 2.947488 13 C py 229 2.812606 9 C pz Vector 139 Occ=0.000000D+00 E= 7.190271D-01 MO Center= 4.2D-01, -6.5D-01, 1.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 6.429655 2 N s 340 -5.873462 13 C py 14 -5.231559 1 O s 95 -5.249405 4 C s 43 -4.407512 2 N py 97 4.277967 4 C py 311 4.228982 12 O s 258 -3.808752 10 N px 177 -3.119675 7 C px 149 3.028170 6 C s Vector 140 Occ=0.000000D+00 E= 7.255376D-01 MO Center= 1.1D+00, 3.8D-01, 4.6D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 231 6.514789 9 C px 149 -5.317465 6 C s 118 -5.288925 5 C s 178 -3.803193 7 C py 258 -3.813059 10 N px 150 3.653947 6 C px 177 -3.565399 7 C px 41 3.528201 2 N s 96 3.502501 4 C px 147 -3.410367 6 C py Vector 141 Occ=0.000000D+00 E= 7.466336D-01 MO Center= 2.0D-01, -1.2D-01, 1.3D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 19.369757 4 C s 149 -18.567278 6 C s 257 -9.118355 10 N s 340 8.381306 13 C py 177 7.348423 7 C px 284 6.029071 11 O s 178 -4.764024 7 C py 258 4.546222 10 N px 230 4.311975 9 C s 336 3.817744 13 C py Vector 142 Occ=0.000000D+00 E= 7.509749D-01 MO Center= 1.0D+00, -3.3D-01, 1.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.315865 4 C s 149 -7.207846 6 C s 14 4.829502 1 O s 124 4.212821 5 C py 172 -3.737529 7 C s 42 -3.444755 2 N px 91 3.390041 4 C s 147 3.111275 6 C py 232 2.997203 9 C py 43 2.962666 2 N py Vector 143 Occ=0.000000D+00 E= 7.616470D-01 MO Center= 6.3D-02, -4.4D-02, 4.1D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.521584 4 C s 149 -13.014259 6 C s 340 8.300952 13 C py 68 -6.489463 3 O s 42 -5.596338 2 N px 14 5.454180 1 O s 150 4.389798 6 C px 231 3.683128 9 C px 339 -3.619871 13 C px 43 3.516400 2 N py Vector 144 Occ=0.000000D+00 E= 7.772150D-01 MO Center= 9.4D-02, -5.9D-02, -2.7D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.078799 4 C s 149 -15.665115 6 C s 284 8.722018 11 O s 177 8.288597 7 C px 311 -7.050396 12 O s 41 -6.926579 2 N s 258 6.662202 10 N px 340 6.676125 13 C py 260 5.518550 10 N pz 123 5.067622 5 C px Vector 145 Occ=0.000000D+00 E= 7.901574D-01 MO Center= -1.6D-01, -1.3D-01, 1.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.962208 6 C s 411 -5.556581 18 H s 95 -5.407973 4 C s 233 -4.083482 9 C pz 97 3.988255 4 C py 232 -3.858110 9 C py 177 -3.831374 7 C px 257 3.645718 10 N s 339 -3.592100 13 C px 123 -3.467783 5 C px Vector 146 Occ=0.000000D+00 E= 7.964229D-01 MO Center= -1.9D-01, 2.1D-01, -1.4D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -5.432826 10 N s 149 5.207501 6 C s 233 -4.536573 9 C pz 260 4.108860 10 N pz 259 3.932844 10 N py 338 3.855973 13 C s 95 -3.611254 4 C s 341 3.487641 13 C pz 172 3.401537 7 C s 228 3.259603 9 C py Vector 147 Occ=0.000000D+00 E= 8.036340D-01 MO Center= 4.6D-01, -6.4D-01, 2.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.739907 10 N s 41 6.358529 2 N s 227 4.547308 9 C px 232 -3.594474 9 C py 411 -3.209240 18 H s 233 -3.062572 9 C pz 173 2.984932 7 C px 172 -2.940615 7 C s 97 2.916026 4 C py 93 2.895873 4 C py Vector 148 Occ=0.000000D+00 E= 8.095789D-01 MO Center= 8.3D-01, -8.2D-01, -9.9D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.937397 2 N s 97 6.607208 4 C py 340 -5.864664 13 C py 124 -5.140922 5 C py 14 -4.103131 1 O s 381 -3.626881 15 H s 232 3.534199 9 C py 150 -3.457721 6 C px 95 -3.381811 4 C s 119 3.396409 5 C px Vector 149 Occ=0.000000D+00 E= 8.265856D-01 MO Center= 3.6D-01, -5.0D-01, 1.3D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 5.604908 5 C py 257 -4.509822 10 N s 381 4.532033 15 H s 120 3.814984 5 C py 41 -3.560061 2 N s 334 3.565327 13 C s 365 3.436915 14 O s 123 -3.186195 5 C px 382 3.105584 15 H s 339 -3.010206 13 C px Vector 150 Occ=0.000000D+00 E= 8.323884D-01 MO Center= 1.7D-01, -2.1D-01, -3.8D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.062885 10 N s 95 -4.365778 4 C s 150 -3.415381 6 C px 227 3.216852 9 C px 124 -3.177495 5 C py 334 3.098117 13 C s 381 -3.111701 15 H s 149 3.029538 6 C s 120 -2.996701 5 C py 173 2.577661 7 C px Vector 151 Occ=0.000000D+00 E= 8.459416D-01 MO Center= 8.1D-01, -3.3D-01, -5.3D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 8.014905 6 C px 95 7.301411 4 C s 145 -6.050808 6 C s 149 -5.954481 6 C s 93 -4.739306 4 C py 41 -4.612630 2 N s 146 4.618139 6 C px 42 -4.536939 2 N px 123 -4.317092 5 C px 392 -4.315811 16 H s Vector 152 Occ=0.000000D+00 E= 8.544308D-01 MO Center= 1.7D+00, 3.5D-01, 5.0D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 11.337797 6 C px 95 9.132981 4 C s 231 8.365598 9 C px 149 -7.657015 6 C s 392 -5.208384 16 H s 391 -4.825504 16 H s 96 4.106100 4 C px 118 3.851754 5 C s 258 -3.819222 10 N px 42 -3.532779 2 N px Vector 153 Occ=0.000000D+00 E= 8.786150D-01 MO Center= 1.2D+00, 6.9D-01, 6.6D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.755526 10 N s 95 -5.790769 4 C s 149 4.709089 6 C s 145 -4.498897 6 C s 150 -4.313959 6 C px 97 -3.417756 4 C py 124 2.838613 5 C py 259 -2.711651 10 N py 258 2.666416 10 N px 231 -2.425314 9 C px Vector 154 Occ=0.000000D+00 E= 8.872883D-01 MO Center= 5.4D-01, 2.9D-01, 9.1D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 173 -4.602215 7 C px 227 -4.604052 9 C px 365 -4.214335 14 O s 41 4.186264 2 N s 229 -3.698938 9 C pz 145 3.469805 6 C s 336 -3.031132 13 C py 68 -2.510349 3 O s 335 -2.276622 13 C px 421 2.184448 19 H s Vector 155 Occ=0.000000D+00 E= 8.998125D-01 MO Center= 1.4D+00, -7.9D-01, 2.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.906815 6 C s 119 -4.964452 5 C px 147 -4.395258 6 C py 124 -3.955494 5 C py 150 3.755789 6 C px 284 -3.420362 11 O s 391 -2.863040 16 H s 258 -2.724207 10 N px 118 -2.676930 5 C s 92 -2.543270 4 C px Vector 156 Occ=0.000000D+00 E= 9.076755D-01 MO Center= 9.9D-01, -3.5D-01, 1.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.606678 6 C s 95 -9.285388 4 C s 227 -8.013410 9 C px 257 -7.701455 10 N s 118 7.651889 5 C s 173 -6.145055 7 C px 177 -6.023391 7 C px 147 5.748507 6 C py 91 -5.238699 4 C s 336 -4.610834 13 C py Vector 157 Occ=0.000000D+00 E= 9.317940D-01 MO Center= 7.6D-01, 5.5D-01, 4.7D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 13.289738 10 N s 226 -8.604110 9 C s 232 -6.175494 9 C py 118 4.341087 5 C s 311 -4.114209 12 O s 172 -3.598659 7 C s 231 3.433121 9 C px 145 3.381567 6 C s 336 2.818631 13 C py 174 2.708316 7 C py Vector 158 Occ=0.000000D+00 E= 9.351636D-01 MO Center= 1.1D+00, -3.1D-01, 8.4D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -18.203058 6 C s 95 17.066719 4 C s 118 10.093131 5 C s 150 6.745062 6 C px 92 -6.659397 4 C px 231 5.903525 9 C px 172 -5.143379 7 C s 178 -4.494178 7 C py 334 -4.477551 13 C s 230 4.204219 9 C s Vector 159 Occ=0.000000D+00 E= 9.446352D-01 MO Center= -1.6D-01, -3.5D-01, -5.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.310130 6 C s 95 -11.078012 4 C s 41 10.298511 2 N s 92 6.845680 4 C px 118 -6.854018 5 C s 91 -6.553476 4 C s 336 -4.979027 13 C py 145 4.869276 6 C s 43 4.468866 2 N py 37 3.843176 2 N s Vector 160 Occ=0.000000D+00 E= 9.666435D-01 MO Center= 9.3D-01, 1.0D-01, 4.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.667299 4 C s 149 -8.095304 6 C s 91 7.541656 4 C s 41 -6.929579 2 N s 172 5.711721 7 C s 203 -5.562672 8 O s 177 5.470462 7 C px 119 3.429944 5 C px 228 -3.301071 9 C py 43 -2.703919 2 N py Vector 161 Occ=0.000000D+00 E= 9.746926D-01 MO Center= 3.4D-01, -1.2D+00, -3.0D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.598077 2 N s 91 -8.337033 4 C s 93 6.844245 4 C py 119 -4.844593 5 C px 97 4.315819 4 C py 92 -4.233024 4 C px 334 -4.229675 13 C s 118 4.111541 5 C s 120 -3.121262 5 C py 149 -3.078182 6 C s Vector 162 Occ=0.000000D+00 E= 9.832203D-01 MO Center= 3.5D-01, 1.4D-01, 1.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 12.633618 9 C s 95 7.875232 4 C s 149 -6.990115 6 C s 172 -5.348823 7 C s 173 5.349613 7 C px 257 -5.251538 10 N s 91 4.769173 4 C s 232 4.532658 9 C py 93 4.309619 4 C py 178 -3.776958 7 C py Vector 163 Occ=0.000000D+00 E= 9.934901D-01 MO Center= 1.3D+00, 1.5D-01, 2.7D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 173 -10.176567 7 C px 95 9.819013 4 C s 149 -9.087234 6 C s 147 7.394101 6 C py 91 6.522325 4 C s 203 6.522177 8 O s 172 -5.925905 7 C s 119 5.796656 5 C px 145 5.736732 6 C s 93 -5.560469 4 C py Vector 164 Occ=0.000000D+00 E= 1.004309D+00 MO Center= 3.1D-02, 7.0D-01, 2.6D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -8.482335 6 C s 118 7.854162 5 C s 228 7.857337 9 C py 174 -6.312618 7 C py 334 5.114855 13 C s 149 -4.967052 6 C s 92 -4.678586 4 C px 95 4.661545 4 C s 229 3.722497 9 C pz 337 3.315310 13 C pz Vector 165 Occ=0.000000D+00 E= 1.011986D+00 MO Center= 6.4D-02, -1.0D-02, -3.0D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.157753 13 C s 118 -4.828701 5 C s 232 4.640326 9 C py 92 4.515405 4 C px 257 -4.046328 10 N s 93 -4.022378 4 C py 226 -3.558308 9 C s 336 -3.257219 13 C py 365 3.237569 14 O s 41 -3.110891 2 N s Vector 166 Occ=0.000000D+00 E= 1.020401D+00 MO Center= -3.9D-01, -1.4D+00, -5.8D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -15.234980 6 C s 95 14.520431 4 C s 41 -5.576237 2 N s 91 5.407844 4 C s 178 -4.173339 7 C py 177 4.126677 7 C px 123 3.915769 5 C px 98 -3.603204 4 C pz 93 -3.486779 4 C py 230 3.373697 9 C s Vector 167 Occ=0.000000D+00 E= 1.025973D+00 MO Center= -2.7D-01, -1.0D-01, 1.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 22.679042 6 C s 95 -19.591798 4 C s 231 -6.775583 9 C px 177 -6.697767 7 C px 257 -5.931715 10 N s 178 4.274958 7 C py 123 -3.629279 5 C px 203 3.589375 8 O s 338 3.579594 13 C s 174 -3.402363 7 C py Vector 168 Occ=0.000000D+00 E= 1.029719D+00 MO Center= -8.1D-03, 1.1D+00, 3.6D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.814590 6 C s 257 -6.324061 10 N s 203 5.645782 8 O s 95 -5.520139 4 C s 174 -5.181642 7 C py 177 -4.471767 7 C px 232 4.330684 9 C py 340 -4.322223 13 C py 92 -3.044725 4 C px 145 -2.831226 6 C s Vector 169 Occ=0.000000D+00 E= 1.054968D+00 MO Center= 5.6D-02, 5.1D-01, -1.0D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.509667 7 C s 203 -6.600099 8 O s 174 5.326076 7 C py 227 -4.190826 9 C px 95 3.953782 4 C s 229 -2.709216 9 C pz 118 2.424228 5 C s 149 -2.282988 6 C s 175 2.245681 7 C pz 340 2.115198 13 C py Vector 170 Occ=0.000000D+00 E= 1.070129D+00 MO Center= -1.8D-01, -9.5D-01, -1.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.462620 2 N s 226 7.493933 9 C s 149 7.405459 6 C s 95 -7.224269 4 C s 172 -6.294656 7 C s 68 -4.230371 3 O s 145 3.432558 6 C s 173 3.323500 7 C px 340 2.901819 13 C py 146 -2.778741 6 C px Vector 171 Occ=0.000000D+00 E= 1.090301D+00 MO Center= 2.2D-01, 8.3D-01, 3.0D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.998336 10 N s 226 6.887073 9 C s 365 -3.891623 14 O s 95 -3.830013 4 C s 149 3.620966 6 C s 334 -3.113412 13 C s 145 3.073289 6 C s 311 -2.975246 12 O s 172 -2.844317 7 C s 118 -2.714084 5 C s Vector 172 Occ=0.000000D+00 E= 1.097607D+00 MO Center= 5.3D-01, -4.3D-01, 2.3D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.632218 4 C s 149 -11.447520 6 C s 91 -8.687272 4 C s 334 7.923323 13 C s 41 -7.350563 2 N s 178 -4.896557 7 C py 93 -4.039057 4 C py 120 4.001781 5 C py 230 3.883586 9 C s 231 3.587397 9 C px Vector 173 Occ=0.000000D+00 E= 1.115321D+00 MO Center= 5.8D-01, 8.4D-01, 4.0D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.279819 6 C s 118 -7.719085 5 C s 257 6.887230 10 N s 174 6.679710 7 C py 173 -6.283009 7 C px 91 5.449151 4 C s 227 -5.084039 9 C px 340 -4.709363 13 C py 284 -4.517523 11 O s 334 -4.360063 13 C s Vector 174 Occ=0.000000D+00 E= 1.125996D+00 MO Center= 4.7D-01, -1.4D-01, 2.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.946829 5 C s 91 -7.769136 4 C s 145 -6.061046 6 C s 149 -4.798074 6 C s 119 -4.500997 5 C px 95 4.357043 4 C s 146 4.248236 6 C px 172 4.093704 7 C s 92 -3.751141 4 C px 340 2.656430 13 C py Vector 175 Occ=0.000000D+00 E= 1.141010D+00 MO Center= 6.5D-01, -3.2D-01, 2.3D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 12.221220 6 C s 172 -11.084322 7 C s 226 9.347597 9 C s 91 7.538042 4 C s 334 -7.332136 13 C s 146 -6.996997 6 C px 95 6.932547 4 C s 118 -6.963837 5 C s 149 -6.740676 6 C s 174 6.742408 7 C py Vector 176 Occ=0.000000D+00 E= 1.154817D+00 MO Center= 2.6D-01, 6.0D-01, 9.3D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -16.286609 6 C s 95 15.283136 4 C s 172 -13.388277 7 C s 226 10.582088 9 C s 227 6.593582 9 C px 173 6.441706 7 C px 91 6.124288 4 C s 118 -5.717073 5 C s 178 -5.686451 7 C py 231 4.542133 9 C px Vector 177 Occ=0.000000D+00 E= 1.161511D+00 MO Center= 1.8D-02, -1.4D-01, -1.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.917937 13 C s 227 6.025860 9 C px 118 4.707368 5 C s 172 -4.244876 7 C s 174 -3.719047 7 C py 229 3.707406 9 C pz 91 -3.671964 4 C s 145 -3.349829 6 C s 336 3.228056 13 C py 173 3.092221 7 C px Vector 178 Occ=0.000000D+00 E= 1.191060D+00 MO Center= -3.2D-01, 4.8D-01, -1.1D-03, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 12.165221 9 C s 172 -9.262284 7 C s 334 -5.722934 13 C s 95 -5.616312 4 C s 149 4.538796 6 C s 91 4.322062 4 C s 335 -4.300542 13 C px 173 4.271133 7 C px 227 4.008404 9 C px 177 -3.030772 7 C px Vector 179 Occ=0.000000D+00 E= 1.205946D+00 MO Center= 4.8D-03, -2.9D-01, -1.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.899856 6 C s 311 -3.717228 12 O s 149 -3.565426 6 C s 95 3.526564 4 C s 172 -3.006057 7 C s 336 2.927143 13 C py 91 2.772900 4 C s 257 2.738147 10 N s 177 2.506467 7 C px 118 -2.429516 5 C s Vector 180 Occ=0.000000D+00 E= 1.212623D+00 MO Center= 2.1D-01, 9.2D-02, 2.6D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 13.231533 5 C s 145 -13.176679 6 C s 120 5.560189 5 C py 146 5.198075 6 C px 91 -4.503686 4 C s 92 -4.167478 4 C px 41 -4.004598 2 N s 172 3.965212 7 C s 174 -3.745276 7 C py 336 3.247135 13 C py Vector 181 Occ=0.000000D+00 E= 1.224655D+00 MO Center= -6.8D-01, -3.2D-01, -7.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.164040 5 C s 37 4.122778 2 N s 91 -3.469221 4 C s 311 2.789282 12 O s 253 -2.687250 10 N s 340 -2.311948 13 C py 177 -2.206745 7 C px 257 -2.059215 10 N s 124 -2.029181 5 C py 39 -1.748195 2 N py Vector 182 Occ=0.000000D+00 E= 1.228365D+00 MO Center= -1.8D-01, -1.1D+00, -2.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -18.367429 6 C s 95 17.196358 4 C s 91 -7.400460 4 C s 118 7.367332 5 C s 41 -6.631804 2 N s 226 5.229750 9 C s 145 -5.100266 6 C s 178 -4.727186 7 C py 231 4.678212 9 C px 177 4.616494 7 C px Vector 183 Occ=0.000000D+00 E= 1.236326D+00 MO Center= -2.0D-01, 4.9D-01, 2.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.680302 7 C s 149 5.133138 6 C s 95 -4.970267 4 C s 118 4.030653 5 C s 145 -4.013308 6 C s 226 -3.867600 9 C s 334 -2.851952 13 C s 340 -2.825550 13 C py 311 2.370510 12 O s 146 2.312958 6 C px Vector 184 Occ=0.000000D+00 E= 1.242885D+00 MO Center= 2.9D-01, 4.9D-01, 4.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 3.954362 12 O s 334 -3.630906 13 C s 91 3.476549 4 C s 93 2.923863 4 C py 172 2.936787 7 C s 203 -2.733881 8 O s 179 2.527589 7 C pz 14 2.489495 1 O s 227 2.459825 9 C px 255 -2.370985 10 N py Vector 185 Occ=0.000000D+00 E= 1.253895D+00 MO Center= 4.9D-01, -5.4D-02, 2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 12.288602 6 C s 145 -11.667035 6 C s 95 -10.609866 4 C s 91 -9.516576 4 C s 118 8.473445 5 C s 172 8.411250 7 C s 334 6.492353 13 C s 178 5.995493 7 C py 146 4.113458 6 C px 37 4.024552 2 N s Vector 186 Occ=0.000000D+00 E= 1.254451D+00 MO Center= -1.6D-01, -5.0D-01, 7.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.820447 4 C s 149 -5.814813 6 C s 232 4.991011 9 C py 118 4.637702 5 C s 172 -4.434962 7 C s 257 -4.433520 10 N s 178 -4.312194 7 C py 203 3.200422 8 O s 284 2.392633 11 O s 91 -2.282639 4 C s Vector 187 Occ=0.000000D+00 E= 1.257825D+00 MO Center= -1.7D-01, -6.0D-01, -3.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 10.594761 5 C s 91 -7.962322 4 C s 149 -7.052027 6 C s 145 -6.539563 6 C s 95 6.281840 4 C s 232 4.503513 9 C py 365 4.024174 14 O s 92 -3.524243 4 C px 231 3.418588 9 C px 340 -3.371020 13 C py Vector 188 Occ=0.000000D+00 E= 1.264346D+00 MO Center= -5.0D-01, -6.2D-01, -5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -6.180635 9 C s 149 5.793211 6 C s 173 -4.890740 7 C px 95 -4.840188 4 C s 227 -4.180785 9 C px 177 -3.750474 7 C px 92 3.527968 4 C px 172 3.296000 7 C s 257 -3.025053 10 N s 203 2.839328 8 O s Vector 189 Occ=0.000000D+00 E= 1.275813D+00 MO Center= 5.6D-01, 5.9D-01, 2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.585964 6 C s 95 -10.192192 4 C s 145 -8.744197 6 C s 118 4.422547 5 C s 334 4.053696 13 C s 119 3.999441 5 C px 177 -3.806503 7 C px 174 -3.747230 7 C py 203 3.684110 8 O s 231 -3.589392 9 C px Vector 190 Occ=0.000000D+00 E= 1.278505D+00 MO Center= 9.2D-01, 5.0D-01, 5.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.584720 6 C s 95 -9.873241 4 C s 145 7.182366 6 C s 91 -5.841709 4 C s 14 -5.673842 1 O s 231 -4.620287 9 C px 119 -4.303308 5 C px 179 4.280410 7 C pz 178 4.009006 7 C py 233 -4.000694 9 C pz Vector 191 Occ=0.000000D+00 E= 1.287920D+00 MO Center= -1.9D-01, -1.6D-01, -3.2D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -20.835952 6 C s 95 20.292940 4 C s 145 8.426095 6 C s 340 6.245341 13 C py 178 -6.021911 7 C py 284 4.915215 11 O s 231 4.700482 9 C px 257 -4.696771 10 N s 177 4.545579 7 C px 91 -4.438936 4 C s Vector 192 Occ=0.000000D+00 E= 1.308101D+00 MO Center= -5.0D-01, 3.5D-01, -7.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 12.011039 6 C s 95 -10.769680 4 C s 226 6.556681 9 C s 172 -5.763038 7 C s 284 5.636574 11 O s 173 4.748780 7 C px 93 -3.901683 4 C py 231 -3.918891 9 C px 340 -3.736293 13 C py 227 3.660782 9 C px Vector 193 Occ=0.000000D+00 E= 1.310462D+00 MO Center= -5.1D-01, -4.5D-01, -5.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.759193 6 C s 257 6.889193 10 N s 172 -6.265533 7 C s 118 -6.156108 5 C s 120 -4.234073 5 C py 146 -3.588174 6 C px 14 3.310124 1 O s 284 -3.290110 11 O s 91 3.244760 4 C s 93 3.176764 4 C py Vector 194 Occ=0.000000D+00 E= 1.312201D+00 MO Center= -4.2D-01, -1.6D-01, -3.2D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.602699 4 C s 118 10.075659 5 C s 149 -9.786694 6 C s 172 9.375305 7 C s 226 -8.391862 9 C s 91 -6.352271 4 C s 227 -6.196102 9 C px 173 -5.950884 7 C px 68 -5.615229 3 O s 145 -4.865766 6 C s Vector 195 Occ=0.000000D+00 E= 1.327780D+00 MO Center= 1.6D-02, 8.8D-01, 1.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 9.927141 12 O s 284 -8.400261 11 O s 334 7.206547 13 C s 172 -6.206193 7 C s 365 -5.989543 14 O s 258 -5.783146 10 N px 254 -4.820725 10 N px 260 -4.422355 10 N pz 256 -4.399254 10 N pz 227 4.219646 9 C px Vector 196 Occ=0.000000D+00 E= 1.331105D+00 MO Center= -1.6D-01, -9.9D-02, -8.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -19.315005 6 C s 95 17.974888 4 C s 257 -5.980043 10 N s 178 -5.395204 7 C py 311 5.078309 12 O s 232 4.763901 9 C py 177 4.524230 7 C px 147 -3.912605 6 C py 230 3.895584 9 C s 233 3.576658 9 C pz Vector 197 Occ=0.000000D+00 E= 1.338590D+00 MO Center= -3.0D-01, -6.3D-01, -3.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -9.073815 5 C s 14 8.666425 1 O s 68 -7.789618 3 O s 92 6.742943 4 C px 42 -6.651576 2 N px 226 -6.414926 9 C s 334 6.022660 13 C s 38 -5.667610 2 N px 311 -5.212939 12 O s 43 4.916594 2 N py Vector 198 Occ=0.000000D+00 E= 1.348134D+00 MO Center= 2.2D-01, 1.0D-01, 2.6D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.245518 13 C s 172 5.514266 7 C s 228 5.055492 9 C py 174 -4.703619 7 C py 41 4.642768 2 N s 118 -4.257684 5 C s 145 -4.187400 6 C s 253 -4.162703 10 N s 97 3.909833 4 C py 258 -3.683772 10 N px Vector 199 Occ=0.000000D+00 E= 1.361394D+00 MO Center= -7.4D-01, -1.3D-01, -2.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -13.531614 6 C s 95 13.013178 4 C s 232 5.937549 9 C py 257 -5.679151 10 N s 178 -5.364865 7 C py 14 5.235224 1 O s 118 -5.153783 5 C s 41 -4.241562 2 N s 91 4.131759 4 C s 339 -3.738172 13 C px Vector 200 Occ=0.000000D+00 E= 1.365207D+00 MO Center= 3.6D-01, -5.2D-01, 6.1D-03, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 14.071901 7 C s 227 -8.263747 9 C px 226 -6.756266 9 C s 95 -5.672766 4 C s 149 5.585500 6 C s 334 -5.465519 13 C s 145 -4.880473 6 C s 173 -4.892280 7 C px 254 3.810774 10 N px 229 -3.158825 9 C pz Vector 201 Occ=0.000000D+00 E= 1.384182D+00 MO Center= 4.4D-01, 5.8D-02, 6.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 11.921464 5 C s 145 -10.105538 6 C s 172 9.166315 7 C s 226 -5.999205 9 C s 92 -5.530693 4 C px 14 -4.599746 1 O s 120 4.551557 5 C py 146 4.462069 6 C px 227 -4.100820 9 C px 311 -4.100520 12 O s Vector 202 Occ=0.000000D+00 E= 1.394533D+00 MO Center= -6.0D-01, 3.6D-01, -2.6D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 8.585400 9 C px 149 -6.474808 6 C s 172 -5.950313 7 C s 95 5.384553 4 C s 173 5.159676 7 C px 253 5.114919 10 N s 334 4.969173 13 C s 68 -4.665961 3 O s 42 -4.564006 2 N px 284 -4.319057 11 O s Vector 203 Occ=0.000000D+00 E= 1.399824D+00 MO Center= -8.8D-02, -7.3D-01, -2.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 13.923046 6 C s 118 -9.201414 5 C s 172 -8.668361 7 C s 37 8.184639 2 N s 41 6.717642 2 N s 93 6.439119 4 C py 120 -6.316784 5 C py 146 -5.363690 6 C px 91 4.524915 4 C s 68 -4.339155 3 O s Vector 204 Occ=0.000000D+00 E= 1.411070D+00 MO Center= 4.8D-01, -1.2D-01, -1.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.908499 4 C s 145 -5.097776 6 C s 118 5.054700 5 C s 334 -4.720560 13 C s 147 4.598738 6 C py 93 4.001202 4 C py 119 3.558333 5 C px 365 -3.222910 14 O s 284 3.124142 11 O s 172 -3.074540 7 C s Vector 205 Occ=0.000000D+00 E= 1.418684D+00 MO Center= 1.2D-01, 1.6D-01, 7.6D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 4.485153 13 C py 334 4.357892 13 C s 145 4.327060 6 C s 41 4.051609 2 N s 257 -4.026240 10 N s 365 -3.769908 14 O s 68 -3.640269 3 O s 172 -3.487630 7 C s 254 -3.356074 10 N px 42 -3.024029 2 N px Vector 206 Occ=0.000000D+00 E= 1.435965D+00 MO Center= 2.0D-01, -1.7D-01, 8.7D-03, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 12.239873 13 C s 226 -7.421344 9 C s 14 5.844158 1 O s 93 -5.443407 4 C py 68 -4.780968 3 O s 91 -4.754326 4 C s 42 -4.584135 2 N px 43 3.670724 2 N py 335 3.541527 13 C px 340 2.652185 13 C py Vector 207 Occ=0.000000D+00 E= 1.446134D+00 MO Center= 1.5D-01, 1.1D+00, 4.0D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.868985 4 C s 228 -6.798941 9 C py 334 -6.189029 13 C s 119 5.564184 5 C px 311 -5.563125 12 O s 14 5.208309 1 O s 147 5.186751 6 C py 253 5.165105 10 N s 340 5.159524 13 C py 172 -4.947959 7 C s Vector 208 Occ=0.000000D+00 E= 1.463742D+00 MO Center= 5.2D-02, -7.0D-01, -2.8D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.908047 5 C s 226 -5.515186 9 C s 92 -4.287421 4 C px 147 4.075792 6 C py 41 -3.736717 2 N s 173 -3.723372 7 C px 120 3.571025 5 C py 257 3.476435 10 N s 42 3.451132 2 N px 68 2.919811 3 O s Vector 209 Occ=0.000000D+00 E= 1.478235D+00 MO Center= 2.7D-01, -3.6D-01, 6.7D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.551113 3 O s 42 6.510156 2 N px 14 -5.933230 1 O s 336 5.602896 13 C py 95 -5.239483 4 C s 92 -5.164750 4 C px 149 4.773403 6 C s 227 4.386204 9 C px 38 3.995559 2 N px 93 3.880013 4 C py Vector 210 Occ=0.000000D+00 E= 1.487190D+00 MO Center= 9.4D-01, -2.1D-01, 2.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 15.909008 4 C s 119 13.861519 5 C px 147 12.821163 6 C py 172 -11.206249 7 C s 92 10.971908 4 C px 145 8.949794 6 C s 174 8.773764 7 C py 118 -8.595813 5 C s 173 -8.611860 7 C px 95 7.561256 4 C s Vector 211 Occ=0.000000D+00 E= 1.501639D+00 MO Center= 3.1D-01, -4.7D-01, -5.2D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -7.360953 13 C s 145 6.823990 6 C s 149 -5.838274 6 C s 95 5.221293 4 C s 337 -4.126070 13 C pz 226 3.825154 9 C s 92 -3.529427 4 C px 146 -2.916993 6 C px 119 -2.828285 5 C px 228 -2.709787 9 C py Vector 212 Occ=0.000000D+00 E= 1.503039D+00 MO Center= 2.6D-01, -8.5D-01, -4.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 19.352021 13 C s 93 -11.098869 4 C py 95 10.737622 4 C s 149 -10.774445 6 C s 92 8.589754 4 C px 91 -7.425976 4 C s 172 -6.936453 7 C s 336 -5.553700 13 C py 119 4.971752 5 C px 120 4.903289 5 C py Vector 213 Occ=0.000000D+00 E= 1.521001D+00 MO Center= 2.3D-01, -1.2D-01, 1.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 15.839204 9 C s 173 10.452792 7 C px 118 -8.864780 5 C s 172 -8.231085 7 C s 227 6.721418 9 C px 147 -6.222194 6 C py 95 5.234112 4 C s 257 -4.091660 10 N s 284 4.017459 11 O s 149 -3.879936 6 C s Vector 214 Occ=0.000000D+00 E= 1.527975D+00 MO Center= 2.1D-01, -1.2D-01, -1.3D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.657548 9 C s 41 7.176360 2 N s 284 6.348217 11 O s 68 -6.054093 3 O s 336 -5.461072 13 C py 334 -4.826865 13 C s 91 -4.715074 4 C s 337 -4.436212 13 C pz 258 3.952172 10 N px 257 -3.679879 10 N s Vector 215 Occ=0.000000D+00 E= 1.544550D+00 MO Center= 6.4D-01, -5.8D-01, 3.0D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 10.840752 4 C s 172 -10.412380 7 C s 118 -8.901811 5 C s 145 6.631982 6 C s 119 6.471974 5 C px 227 4.906716 9 C px 146 -4.634753 6 C px 381 -3.880930 15 H s 124 -3.775833 5 C py 92 3.603121 4 C px Vector 216 Occ=0.000000D+00 E= 1.547018D+00 MO Center= -2.3D-01, 5.6D-01, -1.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.669790 6 C s 95 -9.393270 4 C s 334 8.828922 13 C s 145 -6.250937 6 C s 227 5.400915 9 C px 231 -3.856645 9 C px 421 3.667550 19 H s 254 -3.462345 10 N px 365 -3.336163 14 O s 173 3.318409 7 C px Vector 217 Occ=0.000000D+00 E= 1.553436D+00 MO Center= 2.7D-01, -1.5D-01, 1.4D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 12.951250 13 C s 226 -9.050444 9 C s 93 -7.054609 4 C py 149 -6.081037 6 C s 95 5.891906 4 C s 337 5.380169 13 C pz 147 4.919469 6 C py 335 4.873727 13 C px 119 4.332714 5 C px 91 -4.091571 4 C s Vector 218 Occ=0.000000D+00 E= 1.573076D+00 MO Center= -2.8D-02, -3.0D-01, -8.5D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.411019 9 C s 172 -9.028609 7 C s 118 -8.405581 5 C s 173 7.302705 7 C px 227 6.644601 9 C px 149 4.114316 6 C s 257 4.103338 10 N s 95 -3.838615 4 C s 145 3.381645 6 C s 147 -3.015710 6 C py Vector 219 Occ=0.000000D+00 E= 1.594984D+00 MO Center= 1.1D+00, 1.5D-01, 3.8D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.696603 4 C s 118 -6.331323 5 C s 150 -5.381716 6 C px 334 4.831216 13 C s 227 4.743049 9 C px 95 -4.501347 4 C s 173 3.761845 7 C px 257 3.757694 10 N s 203 -3.482211 8 O s 401 3.380057 17 H s Vector 220 Occ=0.000000D+00 E= 1.610160D+00 MO Center= -4.5D-01, 8.7D-01, -2.1D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -8.810703 13 C s 91 8.266292 4 C s 145 7.603357 6 C s 118 -6.145208 5 C s 284 5.348784 11 O s 227 -4.060934 9 C px 174 3.661307 7 C py 173 -3.553247 7 C px 119 3.398917 5 C px 257 -3.195174 10 N s Vector 221 Occ=0.000000D+00 E= 1.614199D+00 MO Center= 6.6D-01, 4.5D-01, 4.1D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 10.777961 4 C s 227 8.236949 9 C px 336 7.544409 13 C py 172 -6.384027 7 C s 41 -4.796009 2 N s 95 4.463135 4 C s 149 -4.206738 6 C s 173 3.926694 7 C px 401 -3.396653 17 H s 37 -3.218693 2 N s Vector 222 Occ=0.000000D+00 E= 1.635623D+00 MO Center= 1.5D-01, -1.6D-01, 7.3D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 9.005375 7 C s 226 -8.003372 9 C s 334 6.563691 13 C s 149 5.316007 6 C s 118 4.319423 5 C s 411 -3.681194 18 H s 146 3.589827 6 C px 145 -3.534072 6 C s 95 -3.435517 4 C s 173 -3.187640 7 C px Vector 223 Occ=0.000000D+00 E= 1.649187D+00 MO Center= 2.8D-01, -1.7D-01, -1.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.411444 6 C s 284 4.407084 11 O s 334 -3.952184 13 C s 68 3.860848 3 O s 150 -3.791948 6 C px 258 3.804754 10 N px 42 3.314623 2 N px 257 -3.237992 10 N s 365 -3.042461 14 O s 231 -3.008349 9 C px Vector 224 Occ=0.000000D+00 E= 1.679950D+00 MO Center= 2.5D-01, -5.2D-01, -2.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.491136 6 C s 95 -4.627793 4 C s 365 -3.614103 14 O s 177 -3.103730 7 C px 226 3.089998 9 C s 91 -2.907426 4 C s 150 2.678585 6 C px 391 -2.518370 16 H s 336 -2.465947 13 C py 334 2.085595 13 C s Vector 225 Occ=0.000000D+00 E= 1.700807D+00 MO Center= -7.9D-02, 2.3D-01, -1.1D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.416209 4 C s 361 -3.184645 14 O s 334 -3.045754 13 C s 226 2.540053 9 C s 172 -1.818665 7 C s 340 -1.593369 13 C py 124 -1.507433 5 C py 336 1.509320 13 C py 118 -1.430288 5 C s 37 -1.406353 2 N s Vector 226 Occ=0.000000D+00 E= 1.713947D+00 MO Center= -2.5D-01, -1.1D+00, -3.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.476943 7 C s 226 -5.059070 9 C s 68 -3.432315 3 O s 123 -2.812581 5 C px 381 2.763745 15 H s 124 2.613727 5 C py 149 2.609385 6 C s 340 2.476773 13 C py 118 -2.433073 5 C s 42 -2.331812 2 N px Vector 227 Occ=0.000000D+00 E= 1.729134D+00 MO Center= 5.8D-01, 1.4D+00, 6.6D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 10.643160 10 N s 91 8.028003 4 C s 172 -6.769778 7 C s 336 5.383492 13 C py 253 5.211627 10 N s 232 -5.009953 9 C py 311 -4.124333 12 O s 145 3.910919 6 C s 228 -3.624163 9 C py 334 -3.631218 13 C s Vector 228 Occ=0.000000D+00 E= 1.739359D+00 MO Center= -5.8D-01, 5.1D-02, -1.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.741258 6 C s 95 -5.332170 4 C s 411 -4.152042 18 H s 91 3.395815 4 C s 410 -3.396093 18 H s 145 3.367620 6 C s 335 -3.276658 13 C px 150 -2.909565 6 C px 231 -2.729621 9 C px 338 2.586962 13 C s Vector 229 Occ=0.000000D+00 E= 1.753920D+00 MO Center= 7.6D-02, -3.7D-01, -1.1D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.160593 6 C s 95 -5.039976 4 C s 68 -3.865545 3 O s 124 -3.283266 5 C py 257 -3.178564 10 N s 120 -3.136438 5 C py 411 -3.137732 18 H s 381 -2.831814 15 H s 380 -2.731802 15 H s 335 -2.717257 13 C px Vector 230 Occ=0.000000D+00 E= 1.783244D+00 MO Center= -2.3D-01, 1.9D-01, 1.2D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.708134 5 C s 257 -4.486711 10 N s 149 -3.692229 6 C s 95 3.605058 4 C s 37 -2.992121 2 N s 311 2.530820 12 O s 232 2.139236 9 C py 92 -2.083095 4 C px 421 -1.845692 19 H s 145 -1.725511 6 C s Vector 231 Occ=0.000000D+00 E= 1.794507D+00 MO Center= -1.9D-01, -1.2D+00, -3.6D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.599008 2 N s 284 4.664540 11 O s 93 4.521993 4 C py 334 -3.783726 13 C s 41 3.682904 2 N s 92 3.464052 4 C px 172 3.353999 7 C s 257 -3.222286 10 N s 97 2.801860 4 C py 91 -2.743246 4 C s Vector 232 Occ=0.000000D+00 E= 1.809676D+00 MO Center= -2.3D-02, 7.0D-01, 3.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -10.298552 13 C s 91 9.850760 4 C s 257 9.090355 10 N s 311 -7.160175 12 O s 95 -6.946478 4 C s 226 6.358990 9 C s 149 6.118867 6 C s 41 5.871588 2 N s 118 -5.712434 5 C s 150 -5.099718 6 C px Vector 233 Occ=0.000000D+00 E= 1.815475D+00 MO Center= -1.5D-01, -3.7D-01, -7.9D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 12.235208 9 C s 41 8.571794 2 N s 172 -8.340972 7 C s 95 -6.104474 4 C s 149 5.766669 6 C s 91 -3.906506 4 C s 173 3.834285 7 C px 253 -3.691094 10 N s 68 -3.279245 3 O s 93 3.191982 4 C py Vector 234 Occ=0.000000D+00 E= 1.829916D+00 MO Center= -6.7D-01, -1.7D+00, -4.7D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 15.620762 2 N s 226 -9.634228 9 C s 14 -7.298994 1 O s 95 -6.409579 4 C s 68 -5.963605 3 O s 149 5.899590 6 C s 97 5.491102 4 C py 334 5.468189 13 C s 10 4.093459 1 O s 172 4.033043 7 C s Vector 235 Occ=0.000000D+00 E= 1.841324D+00 MO Center= -2.9D-01, 1.3D+00, 4.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -13.094795 10 N s 91 12.016000 4 C s 118 -8.348703 5 C s 284 8.235003 11 O s 334 -7.233977 13 C s 253 6.249277 10 N s 232 5.998121 9 C py 145 5.792643 6 C s 174 4.987790 7 C py 95 4.766087 4 C s Vector 236 Occ=0.000000D+00 E= 1.854013D+00 MO Center= 8.0D-01, -2.9D-02, 2.1D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 17.309945 5 C s 145 -15.281374 6 C s 91 -12.472864 4 C s 172 10.698964 7 C s 95 -4.245874 4 C s 37 4.028488 2 N s 149 3.768829 6 C s 257 -3.286661 10 N s 340 -3.255331 13 C py 199 -3.131905 8 O s Vector 237 Occ=0.000000D+00 E= 1.862061D+00 MO Center= -4.7D-01, 9.9D-02, 4.4D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.311608 4 C s 118 -8.161431 5 C s 257 -7.712029 10 N s 226 7.099916 9 C s 145 5.037360 6 C s 227 -4.854493 9 C px 253 -4.746569 10 N s 14 -4.627529 1 O s 255 3.525254 10 N py 284 3.384894 11 O s Vector 238 Occ=0.000000D+00 E= 1.879511D+00 MO Center= -3.5D-02, 4.4D-01, 2.8D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 7.632600 12 O s 227 -5.617906 9 C px 284 -5.157002 11 O s 173 -5.053473 7 C px 41 4.653321 2 N s 336 -4.460137 13 C py 93 -4.349438 4 C py 257 -4.164787 10 N s 258 -4.150611 10 N px 95 -3.519281 4 C s Vector 239 Occ=0.000000D+00 E= 1.886333D+00 MO Center= 4.5D-02, 4.5D-01, -4.5D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.614101 4 C s 149 -5.584721 6 C s 145 3.631909 6 C s 91 -3.611778 4 C s 390 -3.245330 16 H s 93 2.845131 4 C py 226 2.849778 9 C s 172 -2.827967 7 C s 92 -2.637503 4 C px 340 2.560424 13 C py Vector 240 Occ=0.000000D+00 E= 1.923626D+00 MO Center= -4.7D-01, -1.4D+00, -4.7D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.033524 1 O s 68 -7.880082 3 O s 42 -5.848995 2 N px 145 -4.913296 6 C s 43 4.354580 2 N py 228 2.844823 9 C py 311 2.798207 12 O s 253 -2.736365 10 N s 334 2.579040 13 C s 10 -2.555379 1 O s Vector 241 Occ=0.000000D+00 E= 1.940319D+00 MO Center= -3.5D-01, -7.4D-01, -1.2D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.869990 6 C s 68 -8.118427 3 O s 14 7.268103 1 O s 118 -7.277154 5 C s 257 6.380953 10 N s 149 -6.265422 6 C s 42 -6.231898 2 N px 95 6.218704 4 C s 91 5.957483 4 C s 334 -5.774931 13 C s Vector 242 Occ=0.000000D+00 E= 1.954355D+00 MO Center= 2.3D-01, 2.8D-01, 2.8D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 19.963110 6 C s 118 -17.443111 5 C s 334 -9.998499 13 C s 172 -9.514948 7 C s 311 9.244740 12 O s 93 8.159233 4 C py 41 7.683377 2 N s 284 -7.262898 11 O s 120 -7.099021 5 C py 91 6.918206 4 C s Vector 243 Occ=0.000000D+00 E= 1.971737D+00 MO Center= -2.7D-01, 4.4D-01, 1.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 10.225319 7 C s 226 -8.676543 9 C s 145 -8.423626 6 C s 118 8.290684 5 C s 254 4.439599 10 N px 284 -4.385946 11 O s 253 4.323224 10 N s 93 -4.227485 4 C py 14 -3.653548 1 O s 146 3.622558 6 C px Vector 244 Occ=0.000000D+00 E= 1.992784D+00 MO Center= 4.4D-01, 1.2D-01, 9.0D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 10.175316 5 C s 334 -5.236246 13 C s 145 -5.105011 6 C s 257 -4.703628 10 N s 226 4.533243 9 C s 92 -4.071557 4 C px 149 4.037435 6 C s 380 -3.413294 15 H s 336 3.093445 13 C py 14 2.868654 1 O s Vector 245 Occ=0.000000D+00 E= 2.001094D+00 MO Center= 4.9D-01, 9.9D-01, 5.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.039382 6 C s 91 -2.803609 4 C s 255 2.735925 10 N py 227 -2.521527 9 C px 228 2.533172 9 C py 334 2.462105 13 C s 254 -2.439945 10 N px 173 -1.738382 7 C px 253 -1.718698 10 N s 37 1.566395 2 N s Vector 246 Occ=0.000000D+00 E= 2.013001D+00 MO Center= -5.1D-01, -5.9D-01, -5.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.104382 13 C s 118 -5.265553 5 C s 228 4.741480 9 C py 226 -4.400735 9 C s 229 3.802592 9 C pz 38 -3.736389 2 N px 336 3.499954 13 C py 365 2.893512 14 O s 14 -2.442541 1 O s 10 2.409831 1 O s Vector 247 Occ=0.000000D+00 E= 2.029674D+00 MO Center= -6.0D-02, -2.8D-01, -1.3D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 7.509360 5 C s 334 5.517455 13 C s 227 3.738459 9 C px 172 -3.623155 7 C s 41 3.400607 2 N s 226 -3.206941 9 C s 14 -3.067085 1 O s 91 -2.869648 4 C s 92 -2.881296 4 C px 37 -2.515160 2 N s Vector 248 Occ=0.000000D+00 E= 2.062254D+00 MO Center= -2.4D-01, 1.2D+00, 3.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 9.947836 7 C s 227 -9.434366 9 C px 37 4.756695 2 N s 173 -4.741212 7 C px 255 4.687579 10 N py 92 4.039006 4 C px 256 3.784084 10 N pz 307 -3.702387 12 O s 334 -3.631266 13 C s 118 -3.211703 5 C s Vector 249 Occ=0.000000D+00 E= 2.078607D+00 MO Center= -3.4D-01, -1.5D-01, -5.2D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.608129 6 C s 226 8.654362 9 C s 172 -7.829116 7 C s 228 -6.178075 9 C py 336 -5.963208 13 C py 174 5.351163 7 C py 91 -5.165877 4 C s 334 -4.005816 13 C s 337 -3.774936 13 C pz 229 -3.030000 9 C pz Vector 250 Occ=0.000000D+00 E= 2.094527D+00 MO Center= -4.5D-01, -9.5D-01, -3.6D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 10.964227 7 C s 92 -8.257821 4 C px 93 8.182295 4 C py 145 -8.034587 6 C s 336 8.060266 13 C py 226 -7.521360 9 C s 118 7.327473 5 C s 38 6.270991 2 N px 174 -5.362581 7 C py 149 -4.639897 6 C s Vector 251 Occ=0.000000D+00 E= 2.120800D+00 MO Center= -3.3D-02, 7.2D-01, 3.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.472170 6 C s 334 -3.279931 13 C s 253 3.245337 10 N s 254 3.220506 10 N px 336 3.061818 13 C py 257 -2.915096 10 N s 228 -2.856736 9 C py 226 -2.739035 9 C s 91 2.651002 4 C s 307 -2.656200 12 O s Vector 252 Occ=0.000000D+00 E= 2.142343D+00 MO Center= 3.1D-01, 2.8D-01, 3.9D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.509994 13 C s 149 -5.278720 6 C s 95 5.176557 4 C s 93 -2.847962 4 C py 118 -2.802589 5 C s 226 -2.159117 9 C s 92 2.039016 4 C px 232 1.913470 9 C py 380 1.916686 15 H s 256 -1.821967 10 N pz Vector 253 Occ=0.000000D+00 E= 2.163155D+00 MO Center= 5.6D-02, -1.2D+00, -3.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 11.474898 7 C s 37 -8.604132 2 N s 145 -8.316999 6 C s 118 7.227050 5 C s 227 -7.168237 9 C px 226 -6.025980 9 C s 173 -5.009854 7 C px 95 -4.928241 4 C s 149 4.929740 6 C s 92 -4.154279 4 C px Vector 254 Occ=0.000000D+00 E= 2.169337D+00 MO Center= 1.2D-01, 6.5D-01, 4.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 3.827078 5 C s 253 -3.071875 10 N s 91 -2.407631 4 C s 334 2.372736 13 C s 145 -2.342917 6 C s 92 -1.865398 4 C px 131 1.575954 5 C d -2 37 -1.551264 2 N s 307 1.527545 12 O s 119 -1.511594 5 C px Vector 255 Occ=0.000000D+00 E= 2.181379D+00 MO Center= 1.1D-01, -8.9D-01, -5.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 8.221586 4 C px 118 -6.184674 5 C s 39 4.531356 2 N py 119 4.446238 5 C px 334 4.291903 13 C s 37 4.129614 2 N s 336 -3.571003 13 C py 93 -2.213680 4 C py 64 -2.031283 3 O s 68 1.991477 3 O s Vector 256 Occ=0.000000D+00 E= 2.195314D+00 MO Center= 4.7D-02, 1.4D+00, 4.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.424573 9 C s 253 -9.021608 10 N s 334 -7.924341 13 C s 227 -5.470424 9 C px 145 4.269454 6 C s 174 3.423077 7 C py 280 3.290181 11 O s 118 -3.059859 5 C s 229 -2.984696 9 C pz 255 2.708172 10 N py Vector 257 Occ=0.000000D+00 E= 2.250401D+00 MO Center= -4.6D-01, -5.4D-01, -4.7D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.877978 4 C s 336 5.282142 13 C py 37 -5.163609 2 N s 149 3.466428 6 C s 172 -3.295654 7 C s 95 -3.170109 4 C s 380 -3.085288 15 H s 131 -2.328534 5 C d -2 390 2.316272 16 H s 227 2.139154 9 C px Vector 258 Occ=0.000000D+00 E= 2.269717D+00 MO Center= -8.3D-01, -1.9D+00, -6.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.712800 9 C s 334 -2.563983 13 C s 149 2.351911 6 C s 95 -1.990376 4 C s 253 -1.936522 10 N s 118 1.613160 5 C s 91 -1.370557 4 C s 390 0.997389 16 H s 92 -0.954010 4 C px 280 0.918734 11 O s Vector 259 Occ=0.000000D+00 E= 2.312612D+00 MO Center= -4.6D-02, 5.7D-01, 2.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.875363 6 C s 91 4.696364 4 C s 95 4.325697 4 C s 172 -4.088815 7 C s 334 -4.083501 13 C s 145 3.907115 6 C s 253 3.920617 10 N s 228 -3.863692 9 C py 336 3.503951 13 C py 174 3.171811 7 C py Vector 260 Occ=0.000000D+00 E= 2.338263D+00 MO Center= -4.6D-01, 1.0D+00, -2.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 1.726656 9 C px 363 1.628906 14 O py 118 -1.557468 5 C s 365 -1.475935 14 O s 172 -1.442961 7 C s 258 1.415173 10 N px 340 1.397241 13 C py 336 -1.366665 13 C py 145 1.196595 6 C s 41 1.168746 2 N s Vector 261 Occ=0.000000D+00 E= 2.375869D+00 MO Center= -3.3D-01, 1.1D-01, -4.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.504010 7 C s 145 -4.734299 6 C s 149 3.930997 6 C s 228 3.636630 9 C py 253 -3.498709 10 N s 334 3.430027 13 C s 227 -3.368772 9 C px 95 -3.092076 4 C s 118 2.723614 5 C s 173 -2.255797 7 C px Vector 262 Occ=0.000000D+00 E= 2.415649D+00 MO Center= -9.0D-01, -3.6D-01, -2.9D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.149549 13 C s 361 -2.731960 14 O s 227 -2.380553 9 C px 172 2.092644 7 C s 337 -1.976089 13 C pz 149 1.955695 6 C s 91 -1.920156 4 C s 173 -1.795762 7 C px 118 1.590915 5 C s 95 -1.451978 4 C s Vector 263 Occ=0.000000D+00 E= 2.444336D+00 MO Center= 8.3D-01, 6.6D-01, 2.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.955547 13 C s 199 9.078999 8 O s 226 -7.342253 9 C s 91 -6.409463 4 C s 400 -6.288786 17 H s 118 5.156848 5 C s 390 -4.328206 16 H s 228 3.812422 9 C py 380 3.424329 15 H s 162 3.198501 6 C d 2 Vector 264 Occ=0.000000D+00 E= 2.487738D+00 MO Center= -4.5D-01, 4.5D-01, -3.5D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.588921 6 C s 95 -2.062379 4 C s 172 1.917871 7 C s 226 -1.593883 9 C s 232 -1.293737 9 C py 178 1.259736 7 C py 400 -1.155905 17 H s 363 1.120887 14 O py 231 -1.000936 9 C px 284 0.973657 11 O s Vector 265 Occ=0.000000D+00 E= 2.515550D+00 MO Center= -1.5D-01, 3.0D-01, -7.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 361 7.457387 14 O s 172 -5.823810 7 C s 199 5.109561 8 O s 149 -4.822543 6 C s 420 -4.359573 19 H s 337 4.323795 13 C pz 95 3.598910 4 C s 227 3.067847 9 C px 364 2.822947 14 O pz 174 -2.673840 7 C py Vector 266 Occ=0.000000D+00 E= 2.545115D+00 MO Center= 1.4D+00, 1.3D+00, 7.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.150170 7 C s 199 -5.994859 8 O s 203 -5.200243 8 O s 95 -4.709889 4 C s 149 4.672083 6 C s 178 3.537833 7 C py 174 3.453730 7 C py 361 3.234663 14 O s 173 3.100577 7 C px 201 3.002946 8 O py Vector 267 Occ=0.000000D+00 E= 2.560414D+00 MO Center= -4.1D-01, 4.0D-01, -9.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -8.501241 6 C s 95 7.854217 4 C s 226 6.294966 9 C s 336 -6.199058 13 C py 420 5.862936 19 H s 172 -4.881936 7 C s 92 4.048430 4 C px 365 3.721490 14 O s 93 -3.608036 4 C py 118 -3.494578 5 C s Vector 268 Occ=0.000000D+00 E= 2.589826D+00 MO Center= 5.7D-01, 8.2D-01, 2.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.103134 7 C s 91 -7.196932 4 C s 226 -6.464963 9 C s 334 6.482015 13 C s 199 -4.248352 8 O s 400 4.185028 17 H s 420 2.882526 19 H s 145 -2.820262 6 C s 390 -2.751176 16 H s 118 2.628478 5 C s Vector 269 Occ=0.000000D+00 E= 2.630727D+00 MO Center= 1.6D+00, 1.1D+00, 7.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.558257 7 C s 95 -3.997014 4 C s 149 3.879413 6 C s 390 -3.599302 16 H s 189 3.269236 7 C d 2 226 -3.099179 9 C s 162 3.077217 6 C d 2 200 -2.827883 8 O px 380 2.569048 15 H s 361 2.331598 14 O s Vector 270 Occ=0.000000D+00 E= 2.701264D+00 MO Center= -6.2D-01, -1.3D+00, -3.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.487686 2 N s 10 -5.293735 1 O s 91 -5.063581 4 C s 334 4.926519 13 C s 118 4.459499 5 C s 253 4.366303 10 N s 280 -3.411686 11 O s 12 -3.078799 1 O py 95 -2.806617 4 C s 149 2.771415 6 C s Vector 271 Occ=0.000000D+00 E= 2.720159D+00 MO Center= -1.7D-01, 1.1D+00, 6.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 6.651772 10 N s 307 -5.864673 12 O s 10 3.447818 1 O s 173 -3.016654 7 C px 255 2.888519 10 N py 91 2.683897 4 C s 257 -2.693559 10 N s 309 2.554168 12 O py 37 -2.341340 2 N s 310 2.307812 12 O pz Vector 272 Occ=0.000000D+00 E= 2.721717D+00 MO Center= -1.5D+00, -9.0D-01, -4.7D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 7.253453 2 N s 64 -6.110992 3 O s 149 5.115442 6 C s 280 4.562305 11 O s 253 -4.530953 10 N s 336 -4.447699 13 C py 95 -4.233704 4 C s 65 -3.928904 3 O px 38 -3.315135 2 N px 227 -2.888326 9 C px Vector 273 Occ=0.000000D+00 E= 2.748164D+00 MO Center= -9.2D-01, 1.1D+00, 2.9D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -9.956206 6 C s 95 9.895010 4 C s 172 -6.279166 7 C s 280 -5.938681 11 O s 254 -5.412752 10 N px 307 5.189203 12 O s 118 -4.952555 5 C s 227 4.968381 9 C px 334 4.352160 13 C s 145 4.101950 6 C s Vector 274 Occ=0.000000D+00 E= 2.782165D+00 MO Center= -3.9D-01, -1.3D+00, -3.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -7.453340 6 C s 95 6.991806 4 C s 38 -5.656366 2 N px 10 4.863091 1 O s 64 -4.615566 3 O s 39 4.556015 2 N py 14 3.623761 1 O s 92 3.614990 4 C px 231 2.827229 9 C px 12 2.802891 1 O py Vector 275 Occ=0.000000D+00 E= 2.823323D+00 MO Center= 1.6D-01, 3.8D-01, 3.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.486341 13 C s 95 -6.250463 4 C s 149 5.744737 6 C s 226 -4.286276 9 C s 92 4.225316 4 C px 91 -3.564215 4 C s 307 3.371147 12 O s 254 -3.286853 10 N px 284 -3.232202 11 O s 93 -3.151366 4 C py Vector 276 Occ=0.000000D+00 E= 2.849869D+00 MO Center= -4.7D-02, 7.1D-02, 2.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.899304 10 N s 149 -4.628118 6 C s 41 4.596907 2 N s 334 2.903690 13 C s 95 2.670749 4 C s 226 -2.297958 9 C s 14 -2.022631 1 O s 239 -2.004487 9 C d -2 390 -1.982125 16 H s 336 1.911661 13 C py Vector 277 Occ=0.000000D+00 E= 2.866516D+00 MO Center= -5.8D-01, -3.8D-01, -3.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.251806 2 N s 257 -6.600775 10 N s 95 5.253150 4 C s 149 -5.211676 6 C s 68 -3.613467 3 O s 91 -3.586427 4 C s 336 -3.088240 13 C py 284 2.985884 11 O s 340 2.585306 13 C py 97 2.468589 4 C py Vector 278 Occ=0.000000D+00 E= 2.929408D+00 MO Center= 1.6D+00, -3.1D-01, 4.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.243739 1 O s 380 -3.219420 15 H s 41 -3.081302 2 N s 334 -2.662017 13 C s 145 2.186378 6 C s 257 -2.152651 10 N s 91 2.061628 4 C s 172 -2.051556 7 C s 390 -2.039051 16 H s 120 -1.817538 5 C py Vector 279 Occ=0.000000D+00 E= 2.932741D+00 MO Center= 9.5D-01, -5.0D-01, 6.7D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.280247 10 N s 41 2.992478 2 N s 95 -2.771374 4 C s 334 -2.177966 13 C s 149 2.091315 6 C s 284 -1.778201 11 O s 361 1.643043 14 O s 68 -1.620477 3 O s 335 -1.454088 13 C px 243 -1.276883 9 C d 2 Vector 280 Occ=0.000000D+00 E= 3.005807D+00 MO Center= 7.7D-01, 3.9D-01, 2.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.818819 6 C s 95 -5.186320 4 C s 226 4.662421 9 C s 257 -3.038523 10 N s 172 -2.891843 7 C s 231 -2.324961 9 C px 334 -2.261141 13 C s 91 2.244460 4 C s 340 -2.162396 13 C py 118 -2.126401 5 C s Vector 281 Occ=0.000000D+00 E= 3.008025D+00 MO Center= 1.2D+00, 2.9D-02, 2.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.466101 6 C s 95 4.350003 4 C s 226 -3.871676 9 C s 173 -3.003417 7 C px 340 2.863377 13 C py 41 -2.532126 2 N s 14 2.197573 1 O s 257 2.069530 10 N s 232 -1.976990 9 C py 253 1.954271 10 N s Vector 282 Occ=0.000000D+00 E= 3.027353D+00 MO Center= 1.3D-01, 2.2D-01, -4.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.729058 13 C s 172 -6.085263 7 C s 226 3.583625 9 C s 340 3.340272 13 C py 92 3.115162 4 C px 93 -3.101803 4 C py 118 -3.095731 5 C s 95 2.923272 4 C s 227 2.884080 9 C px 336 -2.345083 13 C py Vector 283 Occ=0.000000D+00 E= 3.048273D+00 MO Center= 8.1D-01, -1.8D-01, 1.2D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.393671 13 C s 145 -5.122094 6 C s 91 -4.777335 4 C s 93 -3.682448 4 C py 120 3.266608 5 C py 118 2.913607 5 C s 174 -1.965679 7 C py 149 1.923792 6 C s 336 -1.642400 13 C py 227 1.568036 9 C px Vector 284 Occ=0.000000D+00 E= 3.125249D+00 MO Center= 1.7D-01, -4.9D-02, 4.6D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.085349 6 C s 95 2.945850 4 C s 227 1.563333 9 C px 361 1.340697 14 O s 118 1.180395 5 C s 336 1.180374 13 C py 90 -1.038807 4 C pz 254 -1.040782 10 N px 225 1.025724 9 C pz 256 -1.025609 10 N pz Vector 285 Occ=0.000000D+00 E= 3.197501D+00 MO Center= 9.7D-01, -3.0D-01, 1.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.058021 7 C s 334 -3.254630 13 C s 340 2.615080 13 C py 199 -2.364733 8 O s 146 2.273690 6 C px 119 -2.169726 5 C px 253 1.977125 10 N s 232 -1.925673 9 C py 42 -1.867038 2 N px 91 -1.766233 4 C s Vector 286 Occ=0.000000D+00 E= 3.215637D+00 MO Center= 1.4D+00, -6.7D-01, 1.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.652499 4 C s 145 4.653107 6 C s 120 -4.374570 5 C py 118 -4.231758 5 C s 146 -4.121576 6 C px 257 2.454972 10 N s 172 -2.386847 7 C s 336 2.302627 13 C py 93 2.280702 4 C py 162 1.891346 6 C d 2 Vector 287 Occ=0.000000D+00 E= 3.242739D+00 MO Center= 9.9D-01, -2.1D-01, 2.3D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.412999 4 C s 334 -1.830317 13 C s 257 1.523761 10 N s 361 1.358926 14 O s 337 1.268221 13 C pz 118 -1.249312 5 C s 93 1.143327 4 C py 336 1.131982 13 C py 145 0.990032 6 C s 120 -0.975789 5 C py Vector 288 Occ=0.000000D+00 E= 3.294670D+00 MO Center= 3.0D-01, 1.1D-01, 1.7D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.475330 13 C s 226 -5.178158 9 C s 172 3.981316 7 C s 410 -2.995239 18 H s 228 2.774483 9 C py 336 2.458858 13 C py 149 2.278160 6 C s 146 2.120709 6 C px 174 -2.028850 7 C py 95 -1.948092 4 C s Vector 289 Occ=0.000000D+00 E= 3.354876D+00 MO Center= 5.1D-01, -3.3D-01, 9.3D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.092533 13 C s 410 -2.854841 18 H s 145 -2.589462 6 C s 335 -2.284785 13 C px 172 1.986401 7 C s 226 -1.970428 9 C s 37 -1.255961 2 N s 380 1.206784 15 H s 118 1.176635 5 C s 174 -1.009424 7 C py Vector 290 Occ=0.000000D+00 E= 3.383239D+00 MO Center= 1.1D+00, -4.3D-01, 1.9D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 3.251005 5 C s 410 -2.613493 18 H s 91 -2.121826 4 C s 146 1.912867 6 C px 335 -1.898920 13 C px 145 -1.884636 6 C s 226 -1.744316 9 C s 172 1.609765 7 C s 120 1.340906 5 C py 119 -1.265318 5 C px Vector 291 Occ=0.000000D+00 E= 3.399938D+00 MO Center= 4.2D-01, -4.7D-01, 2.0D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.894030 13 C s 336 4.817052 13 C py 145 -4.242571 6 C s 174 -3.511330 7 C py 228 3.471529 9 C py 410 -3.376313 18 H s 227 3.217832 9 C px 226 -3.156130 9 C s 229 2.884285 9 C pz 41 -2.495905 2 N s Vector 292 Occ=0.000000D+00 E= 3.432805D+00 MO Center= 6.2D-01, 1.1D-02, 1.6D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.640574 9 C s 37 2.516962 2 N s 91 -2.471826 4 C s 149 2.103608 6 C s 253 -1.980514 10 N s 95 -1.777617 4 C s 334 -1.417907 13 C s 185 1.337275 7 C d -2 340 -1.045838 13 C py 239 1.037738 9 C d -2 Vector 293 Occ=0.000000D+00 E= 3.435577D+00 MO Center= 8.6D-01, -4.1D-01, 1.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 5.167894 13 C s 149 -3.178535 6 C s 145 -3.038887 6 C s 95 2.887126 4 C s 91 -2.755350 4 C s 226 -2.432875 9 C s 93 -2.100915 4 C py 232 1.787281 9 C py 228 1.636392 9 C py 162 1.454286 6 C d 2 Vector 294 Occ=0.000000D+00 E= 3.463620D+00 MO Center= 7.4D-01, -2.4D-01, 1.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.722206 4 C s 118 -3.999442 5 C s 92 2.226099 4 C px 119 2.050379 5 C px 172 -1.794116 7 C s 146 -1.554269 6 C px 390 1.558373 16 H s 145 1.478823 6 C s 174 1.265550 7 C py 95 1.226355 4 C s Vector 295 Occ=0.000000D+00 E= 3.484709D+00 MO Center= 1.2D+00, -8.3D-01, 1.1D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.125773 5 C s 226 -3.971019 9 C s 145 3.397628 6 C s 173 -2.875217 7 C px 334 -2.842381 13 C s 93 2.825359 4 C py 336 2.343656 13 C py 92 -2.023196 4 C px 380 -1.978574 15 H s 150 1.907633 6 C px Vector 296 Occ=0.000000D+00 E= 3.501899D+00 MO Center= 7.6D-01, -3.4D-01, 1.5D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.900149 5 C s 92 -3.481949 4 C px 93 2.950253 4 C py 336 2.797656 13 C py 119 -1.953286 5 C px 38 1.723076 2 N px 39 -1.577524 2 N py 41 1.578928 2 N s 410 -1.566430 18 H s 14 -1.482937 1 O s Vector 297 Occ=0.000000D+00 E= 3.520512D+00 MO Center= 5.8D-01, -3.7D-02, 1.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.810304 4 C s 149 -3.655838 6 C s 91 -3.078727 4 C s 227 2.840717 9 C px 173 2.648577 7 C px 334 2.298289 13 C s 253 2.127342 10 N s 337 1.882406 13 C pz 150 1.852980 6 C px 172 -1.753643 7 C s Vector 298 Occ=0.000000D+00 E= 3.542702D+00 MO Center= 5.1D-01, -3.2D-01, 2.8D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.477895 5 C s 337 2.460853 13 C pz 91 -2.018428 4 C s 145 -1.917843 6 C s 226 -1.894627 9 C s 162 1.863642 6 C d 2 199 1.820601 8 O s 334 1.821645 13 C s 131 1.724216 5 C d -2 104 1.645682 4 C d -2 Vector 299 Occ=0.000000D+00 E= 3.561781D+00 MO Center= 5.8D-01, -1.5D-01, 1.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.655254 4 C s 118 -4.472916 5 C s 172 -3.853756 7 C s 334 3.524150 13 C s 119 2.543115 5 C px 95 -2.476263 4 C s 149 2.345505 6 C s 146 -2.217831 6 C px 410 -2.013247 18 H s 229 1.766235 9 C pz Vector 300 Occ=0.000000D+00 E= 3.592622D+00 MO Center= 9.8D-01, -7.4D-02, 2.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.396658 6 C s 172 -4.012894 7 C s 199 3.102921 8 O s 173 -2.497207 7 C px 226 -2.249013 9 C s 253 2.056949 10 N s 124 -1.736359 5 C py 91 1.657172 4 C s 410 1.626753 18 H s 201 -1.601544 8 O py Vector 301 Occ=0.000000D+00 E= 3.614360D+00 MO Center= 9.9D-01, -1.2D-01, 2.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.570487 6 C s 95 4.237959 4 C s 228 -3.058702 9 C py 41 -2.766109 2 N s 174 2.731969 7 C py 172 -2.435041 7 C s 257 2.391286 10 N s 226 1.876424 9 C s 203 -1.789502 8 O s 334 -1.779319 13 C s Vector 302 Occ=0.000000D+00 E= 3.644598D+00 MO Center= 8.9D-01, -3.6D-02, 2.4D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.332747 6 C s 149 -3.886582 6 C s 95 3.451391 4 C s 172 -2.725785 7 C s 146 -2.639252 6 C px 174 1.737802 7 C py 227 -1.570451 9 C px 123 1.525094 5 C px 199 1.381502 8 O s 178 -1.334710 7 C py Vector 303 Occ=0.000000D+00 E= 3.681682D+00 MO Center= 9.1D-01, -4.8D-01, 8.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.964074 4 C s 118 -2.639553 5 C s 336 1.862451 13 C py 226 -1.554757 9 C s 227 1.498988 9 C px 95 -1.483898 4 C s 145 1.270325 6 C s 149 1.240921 6 C s 335 -1.159971 13 C px 257 1.062871 10 N s Vector 304 Occ=0.000000D+00 E= 3.688230D+00 MO Center= 3.3D-01, -1.1D-02, 3.0D-03, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.212738 4 C s 149 4.092288 6 C s 95 -3.648807 4 C s 227 -2.996293 9 C px 253 -2.826822 10 N s 37 -2.687920 2 N s 365 -2.160625 14 O s 337 -2.027949 13 C pz 231 -1.926105 9 C px 361 -1.901982 14 O s Vector 305 Occ=0.000000D+00 E= 3.698087D+00 MO Center= 1.1D+00, -1.6D-01, 2.4D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 3.049208 4 C px 226 2.757901 9 C s 149 2.725341 6 C s 336 -2.514533 13 C py 91 2.460404 4 C s 145 -2.355135 6 C s 95 -2.170102 4 C s 118 -1.858737 5 C s 93 -1.728103 4 C py 228 -1.736529 9 C py Vector 306 Occ=0.000000D+00 E= 3.722863D+00 MO Center= 8.2D-01, -3.2D-01, 1.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.338347 6 C s 118 -7.102673 5 C s 226 -3.947987 9 C s 149 -3.382427 6 C s 120 -2.888125 5 C py 95 2.702637 4 C s 146 -2.406795 6 C px 410 1.731802 18 H s 335 1.709395 13 C px 91 1.662964 4 C s Vector 307 Occ=0.000000D+00 E= 3.755768D+00 MO Center= 5.4D-01, -4.1D-01, -8.7D-03, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.431684 5 C s 91 -4.735225 4 C s 95 4.571145 4 C s 149 -4.045491 6 C s 41 -2.815373 2 N s 93 -2.579163 4 C py 334 2.452267 13 C s 120 2.233072 5 C py 340 1.927636 13 C py 226 -1.797150 9 C s Vector 308 Occ=0.000000D+00 E= 3.760824D+00 MO Center= 6.6D-01, -1.8D-01, 1.4D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.564554 6 C s 118 -2.798492 5 C s 91 -2.075685 4 C s 174 1.893038 7 C py 172 -1.853840 7 C s 149 -1.709385 6 C s 146 -1.674801 6 C px 95 1.392450 4 C s 41 1.284087 2 N s 334 1.208808 13 C s Vector 309 Occ=0.000000D+00 E= 3.766836D+00 MO Center= 1.4D-01, -4.3D-02, -1.3D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 -3.673085 13 C py 172 3.398508 7 C s 93 -2.879301 4 C py 227 -2.867779 9 C px 92 2.301632 4 C px 118 -2.165644 5 C s 91 -2.099431 4 C s 229 -1.969388 9 C pz 228 -1.735656 9 C py 226 1.515069 9 C s Vector 310 Occ=0.000000D+00 E= 3.789557D+00 MO Center= 3.5D-01, -2.1D-01, -9.4D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.876825 13 C s 226 -5.151207 9 C s 337 3.956127 13 C pz 410 -3.556621 18 H s 149 -3.521530 6 C s 95 2.994439 4 C s 361 2.670747 14 O s 118 -2.010022 5 C s 333 1.941801 13 C pz 91 -1.726518 4 C s Vector 311 Occ=0.000000D+00 E= 3.809614D+00 MO Center= 5.0D-01, -7.2D-03, 1.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.525174 5 C s 172 -6.517739 7 C s 92 -5.624140 4 C px 336 4.886149 13 C py 227 4.044575 9 C px 119 -3.080409 5 C px 145 2.401031 6 C s 226 -2.345213 9 C s 93 1.918368 4 C py 253 1.919296 10 N s Vector 312 Occ=0.000000D+00 E= 3.830222D+00 MO Center= 5.4D-01, -6.9D-01, -7.5D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.451125 4 C s 334 -2.505093 13 C s 118 -2.077593 5 C s 336 1.929513 13 C py 149 -1.810129 6 C s 410 1.754664 18 H s 174 -1.703998 7 C py 120 -1.670057 5 C py 147 -1.513743 6 C py 172 1.448293 7 C s Vector 313 Occ=0.000000D+00 E= 3.833679D+00 MO Center= 4.0D-01, -1.5D-01, 1.0D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.552978 4 C s 172 -2.873385 7 C s 334 -2.705792 13 C s 336 2.304675 13 C py 227 2.109243 9 C px 93 1.984600 4 C py 175 1.341951 7 C pz 410 1.228266 18 H s 41 -1.180915 2 N s 233 -1.162985 9 C pz Vector 314 Occ=0.000000D+00 E= 3.855428D+00 MO Center= 7.1D-01, -4.2D-01, 5.4D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -7.075712 9 C s 91 6.880919 4 C s 172 4.657158 7 C s 119 3.197988 5 C px 227 -2.796177 9 C px 41 -2.603854 2 N s 145 -2.616335 6 C s 173 -2.457283 7 C px 118 -2.028943 5 C s 92 1.922560 4 C px Vector 315 Occ=0.000000D+00 E= 3.866169D+00 MO Center= 5.3D-01, 3.9D-01, 2.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.208030 7 C s 226 -6.839600 9 C s 145 -6.014091 6 C s 334 5.116540 13 C s 118 4.960876 5 C s 174 -3.709611 7 C py 228 2.751251 9 C py 92 -2.613535 4 C px 91 -2.580464 4 C s 146 2.477995 6 C px Vector 316 Occ=0.000000D+00 E= 3.924062D+00 MO Center= 1.3D+00, 2.6D-01, 4.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 2.848711 7 C s 91 2.433352 4 C s 226 -2.038605 9 C s 227 -1.634783 9 C px 173 -1.391756 7 C px 334 -1.390215 13 C s 118 -1.340395 5 C s 149 1.306337 6 C s 95 -1.111466 4 C s 199 0.979301 8 O s Vector 317 Occ=0.000000D+00 E= 3.931127D+00 MO Center= 8.2D-01, -1.9D-02, 1.9D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 6.287659 6 C s 226 6.082820 9 C s 334 -6.105721 13 C s 172 -6.024962 7 C s 118 -5.636739 5 C s 91 3.422422 4 C s 174 3.225160 7 C py 228 -2.947127 9 C py 146 -2.836853 6 C px 390 2.786719 16 H s Vector 318 Occ=0.000000D+00 E= 3.964270D+00 MO Center= 7.3D-01, 5.6D-01, 4.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.266325 13 C s 95 3.406614 4 C s 149 -3.208798 6 C s 91 -1.742016 4 C s 199 -1.657199 8 O s 231 1.509652 9 C px 173 1.498692 7 C px 118 1.480301 5 C s 108 1.432882 4 C d 2 150 1.417556 6 C px Vector 319 Occ=0.000000D+00 E= 3.980928D+00 MO Center= 3.5D-01, -3.5D-01, 1.5D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.863477 6 C s 95 3.589549 4 C s 334 2.331196 13 C s 91 -1.819002 4 C s 335 1.782400 13 C px 172 1.762642 7 C s 145 -1.537383 6 C s 108 1.468922 4 C d 2 118 1.233960 5 C s 231 1.186988 9 C px Vector 320 Occ=0.000000D+00 E= 4.010524D+00 MO Center= 1.2D-01, -4.5D-01, -6.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.507443 7 C s 91 -2.913858 4 C s 226 -2.818470 9 C s 118 2.562717 5 C s 227 -2.380496 9 C px 173 -2.328620 7 C px 145 -2.130049 6 C s 149 -1.967833 6 C s 95 1.919671 4 C s 119 -1.535263 5 C px Vector 321 Occ=0.000000D+00 E= 4.013696D+00 MO Center= -2.9D-01, 3.0D-01, 5.3D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.193471 6 C s 95 3.837455 4 C s 226 -3.560833 9 C s 41 -2.013609 2 N s 172 1.706836 7 C s 92 -1.683447 4 C px 336 1.630577 13 C py 118 1.553392 5 C s 231 1.509400 9 C px 119 -1.432093 5 C px Vector 322 Occ=0.000000D+00 E= 4.038540D+00 MO Center= 1.6D-01, -1.6D-01, -2.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.068804 6 C s 95 4.740753 4 C s 226 3.607574 9 C s 334 -3.563096 13 C s 162 3.032412 6 C d 2 232 3.002540 9 C py 380 2.432955 15 H s 135 2.279818 5 C d 2 390 -2.136683 16 H s 131 2.075632 5 C d -2 Vector 323 Occ=0.000000D+00 E= 4.082187D+00 MO Center= 7.1D-02, 1.3D-01, -4.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.298946 4 C s 149 2.032030 6 C s 95 -1.830711 4 C s 119 1.773023 5 C px 334 1.639379 13 C s 147 1.561166 6 C py 226 -1.568866 9 C s 145 -1.524995 6 C s 239 1.404201 9 C d -2 41 -1.360397 2 N s Vector 324 Occ=0.000000D+00 E= 4.083062D+00 MO Center= 7.7D-02, 3.7D-01, -2.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.700486 13 C s 227 3.663383 9 C px 118 -3.203421 5 C s 173 2.962257 7 C px 149 -2.385691 6 C s 95 2.312290 4 C s 147 -2.177975 6 C py 336 2.081334 13 C py 253 1.849762 10 N s 203 -1.803873 8 O s Vector 325 Occ=0.000000D+00 E= 4.105042D+00 MO Center= 1.5D+00, -4.3D-01, 1.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 2.404366 6 C s 226 2.161710 9 C s 172 -1.776697 7 C s 118 -1.583158 5 C s 173 1.241664 7 C px 380 -1.144731 15 H s 147 -1.134932 6 C py 390 -1.092432 16 H s 116 -0.952647 5 C py 257 0.945064 10 N s Vector 326 Occ=0.000000D+00 E= 4.111297D+00 MO Center= 1.6D+00, -4.2D-01, 2.4D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 2.895950 7 C s 145 -2.569245 6 C s 118 1.778959 5 C s 41 1.681512 2 N s 92 -1.635188 4 C px 380 1.426798 15 H s 334 -1.380214 13 C s 91 -1.283805 4 C s 226 -1.256583 9 C s 231 -1.224345 9 C px Vector 327 Occ=0.000000D+00 E= 4.125200D+00 MO Center= 2.3D-01, 2.3D-01, -1.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.976303 6 C s 95 -5.109237 4 C s 334 3.928143 13 C s 227 2.141953 9 C px 93 -1.688652 4 C py 340 -1.674086 13 C py 390 1.653636 16 H s 92 1.560691 4 C px 178 1.564395 7 C py 123 -1.521525 5 C px Vector 328 Occ=0.000000D+00 E= 4.155354D+00 MO Center= 1.6D+00, -1.5D+00, 2.3D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.127382 6 C s 95 -1.826150 4 C s 227 -1.163170 9 C px 253 -1.125418 10 N s 334 1.103962 13 C s 93 -0.990741 4 C py 177 -0.983806 7 C px 385 -0.892761 15 H pz 173 -0.880997 7 C px 388 0.845237 15 H pz Vector 329 Occ=0.000000D+00 E= 4.169856D+00 MO Center= 8.1D-01, -4.4D-01, 9.9D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.247543 6 C s 257 -2.305797 10 N s 95 -2.074467 4 C s 173 -1.908369 7 C px 227 -1.901660 9 C px 253 -1.825553 10 N s 118 -1.739452 5 C s 226 1.608087 9 C s 239 -1.572820 9 C d -2 177 -1.545809 7 C px Vector 330 Occ=0.000000D+00 E= 4.204841D+00 MO Center= 1.2D+00, 3.7D-01, 4.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.951717 4 C s 172 -3.623640 7 C s 334 -2.899229 13 C s 226 2.798052 9 C s 228 -2.658439 9 C py 37 -2.575931 2 N s 95 -2.491188 4 C s 257 2.345669 10 N s 149 2.330413 6 C s 118 -2.091083 5 C s Vector 331 Occ=0.000000D+00 E= 4.241632D+00 MO Center= -2.2D-01, 3.2D-01, -3.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.672462 4 C s 118 -2.804122 5 C s 334 -2.634511 13 C s 149 2.233126 6 C s 253 2.182874 10 N s 226 -2.064876 9 C s 95 -1.895542 4 C s 172 1.883566 7 C s 228 -1.596478 9 C py 37 -1.514970 2 N s Vector 332 Occ=0.000000D+00 E= 4.277386D+00 MO Center= 4.2D-01, -1.3D-01, 1.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 2.854710 6 C s 91 2.241929 4 C s 334 -2.116028 13 C s 335 -1.901529 13 C px 41 -1.811464 2 N s 172 -1.560654 7 C s 93 1.441565 4 C py 337 -1.441501 13 C pz 257 1.307777 10 N s 37 1.291383 2 N s Vector 333 Occ=0.000000D+00 E= 4.300209D+00 MO Center= 5.0D-01, 3.8D-01, -7.0D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.003221 7 C s 226 -6.244167 9 C s 91 -3.103975 4 C s 334 2.577864 13 C s 380 2.395424 15 H s 335 2.262573 13 C px 41 2.241156 2 N s 145 -2.148607 6 C s 199 -1.960397 8 O s 253 1.699279 10 N s Vector 334 Occ=0.000000D+00 E= 4.353217D+00 MO Center= 1.2D+00, 6.8D-01, 5.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.783079 6 C s 95 -4.345208 4 C s 145 2.952510 6 C s 150 -2.123512 6 C px 178 1.942797 7 C py 401 1.940761 17 H s 203 -1.849314 8 O s 131 1.677612 5 C d -2 162 1.679176 6 C d 2 118 -1.653365 5 C s Vector 335 Occ=0.000000D+00 E= 4.364843D+00 MO Center= 2.2D-01, -5.4D-01, -1.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.257698 6 C s 118 -6.448029 5 C s 172 -5.889119 7 C s 334 -5.442796 13 C s 226 5.186837 9 C s 91 4.310673 4 C s 174 2.816125 7 C py 146 -2.622392 6 C px 120 -2.465538 5 C py 228 -2.456334 9 C py Vector 336 Occ=0.000000D+00 E= 4.392740D+00 MO Center= 5.7D-01, 3.1D-01, 2.5D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.663283 6 C s 95 4.116907 4 C s 149 -4.011836 6 C s 118 -3.863503 5 C s 390 -3.088173 16 H s 162 2.865841 6 C d 2 91 2.410396 4 C s 185 -2.116825 7 C d -2 334 -2.057758 13 C s 120 -2.004881 5 C py Vector 337 Occ=0.000000D+00 E= 4.418210D+00 MO Center= -7.8D-01, 6.6D-01, -1.0D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.143445 6 C s 95 -4.648393 4 C s 118 4.577857 5 C s 226 -4.360439 9 C s 91 -3.112511 4 C s 172 2.494470 7 C s 173 -2.402860 7 C px 334 2.204599 13 C s 227 -1.980868 9 C px 421 1.910675 19 H s Vector 338 Occ=0.000000D+00 E= 4.429100D+00 MO Center= 8.4D-01, -7.4D-01, -1.6D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.390360 7 C s 118 4.583563 5 C s 119 -3.843275 5 C px 92 -3.391905 4 C px 145 -3.208251 6 C s 147 -2.961805 6 C py 91 -2.851588 4 C s 336 2.216417 13 C py 226 -1.996343 9 C s 93 1.758697 4 C py Vector 339 Occ=0.000000D+00 E= 4.451768D+00 MO Center= 8.8D-01, -1.1D-01, -9.0D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.358293 4 C s 173 -5.141608 7 C px 226 -4.863435 9 C s 147 4.527899 6 C py 119 3.507644 5 C px 145 3.190494 6 C s 174 2.938489 7 C py 227 -2.856950 9 C px 365 2.160286 14 O s 118 -2.128451 5 C s Vector 340 Occ=0.000000D+00 E= 4.497711D+00 MO Center= -8.0D-01, -8.5D-02, 3.9D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 7.471100 13 C py 91 6.396199 4 C s 93 4.879740 4 C py 95 -4.217746 4 C s 149 3.853108 6 C s 227 3.601933 9 C px 335 -3.158528 13 C px 120 -2.484334 5 C py 41 2.260660 2 N s 92 -2.208750 4 C px Vector 341 Occ=0.000000D+00 E= 4.537599D+00 MO Center= 1.0D+00, 2.0D-01, 3.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.844710 5 C s 145 -4.794051 6 C s 173 -4.554995 7 C px 226 -4.257161 9 C s 147 4.071466 6 C py 172 3.867539 7 C s 227 -3.667612 9 C px 119 2.727653 5 C px 120 2.693580 5 C py 174 2.341935 7 C py Vector 342 Occ=0.000000D+00 E= 4.625450D+00 MO Center= -6.6D-02, -4.4D-01, 4.7D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 3.071224 4 C px 336 -2.593028 13 C py 119 2.550389 5 C px 173 -2.422726 7 C px 93 -1.878336 4 C py 177 -1.885557 7 C px 227 -1.774741 9 C px 258 -1.763633 10 N px 147 1.701319 6 C py 311 1.511425 12 O s Vector 343 Occ=0.000000D+00 E= 4.659080D+00 MO Center= -1.9D-01, 2.5D-01, 2.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.557248 13 C s 149 2.970419 6 C s 95 -2.864745 4 C s 145 -2.852182 6 C s 284 2.343252 11 O s 119 2.140174 5 C px 185 -2.018825 7 C d -2 227 2.017455 9 C px 14 -1.947347 1 O s 258 1.824086 10 N px Vector 344 Occ=0.000000D+00 E= 4.698341D+00 MO Center= -3.3D-02, -3.3D-01, -2.3D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.416457 6 C s 149 -2.420484 6 C s 95 2.261837 4 C s 390 -1.931745 16 H s 231 1.920958 9 C px 336 1.897031 13 C py 14 1.523063 1 O s 42 -1.528020 2 N px 150 1.487348 6 C px 93 1.339834 4 C py Vector 345 Occ=0.000000D+00 E= 4.759803D+00 MO Center= 7.3D-01, -8.5D-01, 8.2D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.691823 5 C s 149 -5.117435 6 C s 95 4.866078 4 C s 91 -4.206184 4 C s 145 -4.041259 6 C s 380 -3.705809 15 H s 131 -2.533126 5 C d -2 174 -2.203027 7 C py 162 -1.936348 6 C d 2 178 -1.899790 7 C py Vector 346 Occ=0.000000D+00 E= 4.897552D+00 MO Center= 2.4D-01, 9.8D-01, 5.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 6.423108 9 C s 253 -4.296844 10 N s 145 -2.818610 6 C s 150 -2.148580 6 C px 334 -2.065035 13 C s 390 2.002300 16 H s 149 1.978691 6 C s 257 -1.927040 10 N s 95 -1.720761 4 C s 91 1.655928 4 C s Vector 347 Occ=0.000000D+00 E= 4.901012D+00 MO Center= -4.5D-01, -1.2D+00, -3.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.017792 4 C s 37 -3.826487 2 N s 95 -3.490865 4 C s 149 3.383317 6 C s 253 2.077901 10 N s 226 -1.972545 9 C s 334 -1.605020 13 C s 89 -1.534493 4 C py 39 -1.451181 2 N py 231 -1.300512 9 C px Vector 348 Occ=0.000000D+00 E= 5.031129D+00 MO Center= -4.6D-01, 8.6D-01, 3.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.969738 9 C s 334 -2.328733 13 C s 91 1.792713 4 C s 145 1.513055 6 C s 253 -1.288711 10 N s 149 1.088115 6 C s 337 -1.043795 13 C pz 118 -0.976747 5 C s 120 -0.952237 5 C py 124 -0.895484 5 C py Vector 349 Occ=0.000000D+00 E= 5.038190D+00 MO Center= -6.6D-01, -1.6D+00, -4.7D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -1.604415 6 C s 95 1.544259 4 C s 226 -1.330194 9 C s 37 -0.880607 2 N s 48 0.875613 2 N d 1 53 -0.844865 2 N d 1 91 0.846763 4 C s 172 0.833080 7 C s 348 0.526743 13 C d -1 145 -0.522816 6 C s Vector 350 Occ=0.000000D+00 E= 5.053100D+00 MO Center= 6.5D-01, -5.2D-01, 1.4D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.180145 6 C s 334 -3.815058 13 C s 91 2.163474 4 C s 174 2.146390 7 C py 149 1.847314 6 C s 226 1.660511 9 C s 228 -1.653573 9 C py 172 -1.576110 7 C s 257 1.413837 10 N s 124 -1.375076 5 C py Vector 351 Occ=0.000000D+00 E= 5.069073D+00 MO Center= -6.6D-01, -2.5D-01, -3.8D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.008569 6 C s 95 1.880343 4 C s 226 1.730372 9 C s 172 -1.663218 7 C s 334 1.194575 13 C s 91 -0.932175 4 C s 37 0.821673 2 N s 92 0.823877 4 C px 253 -0.823117 10 N s 227 0.749414 9 C px Vector 352 Occ=0.000000D+00 E= 5.073120D+00 MO Center= -4.0D-01, 1.5D-01, 1.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.641782 7 C s 226 -1.404411 9 C s 410 0.998243 18 H s 145 -0.984195 6 C s 334 -0.818922 13 C s 411 0.776667 18 H s 227 -0.756263 9 C px 124 0.702031 5 C py 365 0.639030 14 O s 97 -0.616780 4 C py Vector 353 Occ=0.000000D+00 E= 5.187746D+00 MO Center= 1.1D+00, 1.6D+00, 9.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.204243 4 C s 149 -3.204091 6 C s 340 1.175044 13 C py 177 1.094914 7 C px 198 1.078576 8 O pz 179 -1.066572 7 C pz 311 -0.971094 12 O s 194 -0.865211 8 O pz 233 0.855592 9 C pz 202 -0.840573 8 O pz Vector 354 Occ=0.000000D+00 E= 5.205432D+00 MO Center= 5.7D-01, -1.4D+00, -1.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.378341 5 C s 226 -1.655196 9 C s 14 1.454473 1 O s 145 -1.459591 6 C s 124 -1.451483 5 C py 336 1.301143 13 C py 334 -1.214908 13 C s 68 -1.116388 3 O s 172 1.070663 7 C s 150 -1.035582 6 C px Vector 355 Occ=0.000000D+00 E= 5.219919D+00 MO Center= -2.9D-01, -6.7D-01, 6.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.039964 6 C s 95 2.817362 4 C s 231 1.113778 9 C px 9 1.002292 1 O pz 5 -0.817581 1 O pz 178 -0.801780 7 C py 233 0.775755 9 C pz 306 -0.661303 12 O pz 13 -0.629210 1 O pz 41 -0.621601 2 N s Vector 356 Occ=0.000000D+00 E= 5.226490D+00 MO Center= 1.6D-02, 5.2D-02, 3.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -1.121275 12 O s 233 -1.032213 9 C pz 149 1.021533 6 C s 232 -0.980198 9 C py 341 0.981316 13 C pz 259 0.960317 10 N py 9 0.879192 1 O pz 95 -0.881523 4 C s 257 0.754268 10 N s 306 0.752112 12 O pz Vector 357 Occ=0.000000D+00 E= 5.228867D+00 MO Center= 1.3D-01, 2.1D-01, 2.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -2.020738 9 C s 95 1.868985 4 C s 149 -1.841027 6 C s 336 1.723229 13 C py 91 1.389891 4 C s 92 -1.390093 4 C px 253 1.181892 10 N s 143 -1.175512 6 C py 332 1.163434 13 C py 37 -1.145221 2 N s Vector 358 Occ=0.000000D+00 E= 5.239448D+00 MO Center= -1.1D+00, -1.3D+00, -4.5D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.451034 6 C s 95 2.398240 4 C s 68 1.535945 3 O s 226 -1.399100 9 C s 42 1.325402 2 N px 336 1.272322 13 C py 91 1.249436 4 C s 124 1.081062 5 C py 14 -0.983750 1 O s 232 0.966896 9 C py Vector 359 Occ=0.000000D+00 E= 5.247772D+00 MO Center= -1.5D+00, -6.9D-01, -3.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.012672 6 C s 95 3.727519 4 C s 68 1.574257 3 O s 178 -1.506525 7 C py 118 -1.371246 5 C s 284 1.335736 11 O s 41 -1.290100 2 N s 177 1.220835 7 C px 232 1.174900 9 C py 123 1.081271 5 C px Vector 360 Occ=0.000000D+00 E= 5.261801D+00 MO Center= -1.2D+00, 1.1D+00, 1.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.088861 3 O s 42 1.719216 2 N px 14 -1.215117 1 O s 311 -1.075182 12 O s 258 1.014336 10 N px 336 0.994434 13 C py 279 0.908730 11 O pz 41 -0.903009 2 N s 123 0.883946 5 C px 284 0.834017 11 O s Vector 361 Occ=0.000000D+00 E= 5.267843D+00 MO Center= -1.5D-01, 1.9D+00, 8.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 2.966255 12 O s 149 -2.013273 6 C s 259 -1.856792 10 N py 260 -1.767243 10 N pz 95 1.731019 4 C s 226 -1.574290 9 C s 253 1.565315 10 N s 284 -1.527577 11 O s 91 1.325494 4 C s 227 1.291014 9 C px Vector 362 Occ=0.000000D+00 E= 5.283889D+00 MO Center= 3.5D-01, -2.1D+00, -3.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.670030 6 C s 95 -5.015643 4 C s 14 3.433059 1 O s 43 2.977948 2 N py 68 -2.385264 3 O s 123 -2.226564 5 C px 42 -1.812998 2 N px 177 -1.782933 7 C px 232 -1.653343 9 C py 97 -1.614952 4 C py Vector 363 Occ=0.000000D+00 E= 5.317036D+00 MO Center= -7.1D-01, -1.4D+00, -5.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.208999 6 C s 95 -3.552140 4 C s 41 -2.939463 2 N s 37 1.685462 2 N s 68 1.678924 3 O s 104 -1.629561 4 C d -2 380 -1.620034 15 H s 177 -1.372931 7 C px 226 1.376671 9 C s 96 -1.259465 4 C px Vector 364 Occ=0.000000D+00 E= 5.337042D+00 MO Center= -5.1D-01, 8.0D-01, 2.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 2.747153 11 O s 258 2.058568 10 N px 257 -1.940850 10 N s 118 1.648793 5 C s 226 -1.643486 9 C s 340 1.413825 13 C py 91 -1.280321 4 C s 149 1.250116 6 C s 93 -1.209263 4 C py 336 -1.182081 13 C py Vector 365 Occ=0.000000D+00 E= 5.343255D+00 MO Center= -6.8D-01, 5.6D-01, 7.8D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.671348 4 C s 284 4.162257 11 O s 149 -4.077946 6 C s 257 -3.268062 10 N s 340 3.179519 13 C py 258 2.961637 10 N px 91 2.445780 4 C s 226 2.186540 9 C s 172 -2.087007 7 C s 177 2.012423 7 C px Vector 366 Occ=0.000000D+00 E= 5.389337D+00 MO Center= 1.1D-01, -2.3D-01, 7.9D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 2.166553 10 N s 143 1.950686 6 C py 115 1.769063 5 C px 169 -1.608334 7 C px 223 -1.591893 9 C px 88 1.553329 4 C px 41 -1.475629 2 N s 173 -1.322658 7 C px 227 -1.213947 9 C px 147 1.174653 6 C py Vector 367 Occ=0.000000D+00 E= 5.411292D+00 MO Center= -8.7D-01, 2.0D-01, -1.4D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -2.800610 3 O s 41 2.629650 2 N s 42 -2.105875 2 N px 340 2.112271 13 C py 336 -2.101120 13 C py 339 1.493266 13 C px 91 -1.474537 4 C s 358 -1.272752 14 O px 93 -1.182148 4 C py 412 1.163249 18 H s Vector 368 Occ=0.000000D+00 E= 5.653101D+00 MO Center= -6.3D-01, 3.9D-01, 1.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.971789 13 C s 95 2.488918 4 C s 41 -2.423823 2 N s 257 -2.335050 10 N s 149 -2.122874 6 C s 228 1.940405 9 C py 93 -1.767066 4 C py 255 1.524692 10 N py 232 1.465791 9 C py 50 -1.431262 2 N d -2 Vector 369 Occ=0.000000D+00 E= 5.675420D+00 MO Center= -7.7D-01, 4.1D-01, -1.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.343462 10 N s 149 -2.225387 6 C s 172 -1.862446 7 C s 311 -1.857704 12 O s 95 1.731203 4 C s 231 1.715636 9 C px 173 1.547025 7 C px 227 1.520914 9 C px 334 -1.481706 13 C s 226 1.431720 9 C s Vector 370 Occ=0.000000D+00 E= 5.691902D+00 MO Center= -5.6D-01, -2.8D-01, -8.1D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.142717 2 N s 93 2.009718 4 C py 172 1.933245 7 C s 39 1.819023 2 N py 255 1.567850 10 N py 50 1.429748 2 N d -2 97 1.380091 4 C py 149 -1.331827 6 C s 228 1.335443 9 C py 239 -1.331086 9 C d -2 Vector 371 Occ=0.000000D+00 E= 5.726195D+00 MO Center= -8.5D-01, 1.8D-01, -1.1D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.598957 9 C s 118 -1.843133 5 C s 257 -1.716467 10 N s 334 -1.689557 13 C s 91 1.529165 4 C s 361 -1.469397 14 O s 41 1.441774 2 N s 341 1.398813 13 C pz 365 1.389081 14 O s 360 -1.363001 14 O pz Vector 372 Occ=0.000000D+00 E= 5.749804D+00 MO Center= -4.7D-01, -7.9D-01, -1.6D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.087631 13 C s 54 2.119459 2 N d 2 311 -1.891902 12 O s 108 1.790356 4 C d 2 14 -1.722928 1 O s 226 1.723924 9 C s 257 1.693251 10 N s 104 1.455575 4 C d -2 172 -1.322002 7 C s 173 1.267423 7 C px Vector 373 Occ=0.000000D+00 E= 5.837364D+00 MO Center= 1.6D+00, 1.4D+00, 9.8D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.085320 4 C s 149 -4.063354 6 C s 199 -3.700796 8 O s 257 -3.018176 10 N s 232 2.455919 9 C py 178 -1.902856 7 C py 334 -1.877120 13 C s 91 1.766813 4 C s 172 1.750234 7 C s 174 1.682945 7 C py Vector 374 Occ=0.000000D+00 E= 6.196707D+00 MO Center= -8.5D-01, -8.3D-02, -1.3D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.089428 4 C s 95 -3.214367 4 C s 149 3.070394 6 C s 336 2.701108 13 C py 37 -1.916513 2 N s 420 -1.658345 19 H s 359 1.423307 14 O py 340 -1.342862 13 C py 257 1.334847 10 N s 253 -1.200174 10 N s Vector 375 Occ=0.000000D+00 E= 6.214402D+00 MO Center= -7.1D-01, 7.9D-01, -1.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.204485 9 C s 95 -2.638066 4 C s 41 2.586537 2 N s 334 -2.591623 13 C s 149 2.431531 6 C s 253 -2.440267 10 N s 336 -2.225815 13 C py 257 2.190172 10 N s 280 1.990634 11 O s 227 -1.784148 9 C px Vector 376 Occ=0.000000D+00 E= 6.245456D+00 MO Center= -8.5D-01, -5.8D-01, -2.4D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 2.769632 2 N s 149 -2.666039 6 C s 95 2.638467 4 C s 253 -2.405457 10 N s 41 -2.326812 2 N s 91 -2.142560 4 C s 226 2.147216 9 C s 64 -1.810822 3 O s 257 1.772434 10 N s 10 -1.728515 1 O s Vector 377 Occ=0.000000D+00 E= 6.346148D+00 MO Center= 2.0D+00, 1.5D+00, 1.1D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.649563 6 C s 95 -2.301355 4 C s 196 1.947069 8 O px 185 1.820574 7 C d -2 162 -1.597205 6 C d 2 390 1.504779 16 H s 227 1.334874 9 C px 172 -1.267250 7 C s 177 -1.175988 7 C px 170 1.142830 7 C py Vector 378 Occ=0.000000D+00 E= 6.505925D+00 MO Center= -7.6D-01, 1.8D+00, 6.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 3.204291 12 O s 280 -2.580277 11 O s 311 -2.423671 12 O s 227 2.156673 9 C px 284 1.830565 11 O s 172 -1.748393 7 C s 254 -1.598587 10 N px 334 1.564571 13 C s 258 1.503883 10 N px 250 -1.468918 10 N px Vector 379 Occ=0.000000D+00 E= 6.519061D+00 MO Center= -9.5D-01, -2.1D+00, -5.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -3.068261 3 O s 334 3.048843 13 C s 10 2.870951 1 O s 118 -2.170143 5 C s 38 -2.015779 2 N px 92 1.974862 4 C px 14 -1.941722 1 O s 68 1.911961 3 O s 34 -1.818832 2 N px 93 -1.511338 4 C py Vector 380 Occ=0.000000D+00 E= 6.930755D+00 MO Center= -3.8D-01, -3.4D+00, -8.0D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.871060 1 O d 1 41 -0.455475 2 N s 26 -0.428702 1 O d 1 20 -0.425583 1 O d 0 149 -0.376071 6 C s 73 0.354931 3 O d -1 91 0.341760 4 C s 19 -0.319406 1 O d -1 95 0.307923 4 C s 337 0.268497 13 C pz Vector 381 Occ=0.000000D+00 E= 6.941517D+00 MO Center= -2.8D-01, 2.9D+00, 1.3D+00, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -0.733136 13 C s 318 0.726108 12 O d 1 257 0.621842 10 N s 319 0.579678 12 O d 2 228 -0.446501 9 C py 149 -0.435508 6 C s 316 0.404358 12 O d -1 254 0.379457 10 N px 323 -0.358245 12 O d 1 315 0.345053 12 O d -2 Vector 382 Occ=0.000000D+00 E= 6.961385D+00 MO Center= -1.7D+00, -2.5D+00, -8.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.573284 6 C s 95 -1.161457 4 C s 73 -1.000627 3 O d -1 92 0.774918 4 C px 336 -0.753705 13 C py 226 0.643910 9 C s 231 -0.619238 9 C px 118 -0.615434 5 C s 257 -0.589488 10 N s 178 0.520210 7 C py Vector 383 Occ=0.000000D+00 E= 6.990013D+00 MO Center= -1.5D+00, 2.1D+00, 2.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.003528 6 C s 95 -0.846768 4 C s 340 -0.799295 13 C py 290 0.650256 11 O d 0 365 -0.553249 14 O s 289 0.533556 11 O d -1 421 0.498694 19 H s 97 0.484982 4 C py 118 -0.472120 5 C s 124 -0.439750 5 C py Vector 384 Occ=0.000000D+00 E= 7.020377D+00 MO Center= -9.5D-01, -2.1D+00, -6.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -1.300693 13 C s 41 1.282916 2 N s 118 0.970404 5 C s 93 0.948272 4 C py 257 0.679319 10 N s 380 -0.636975 15 H s 226 -0.603172 9 C s 336 0.598616 13 C py 20 0.566531 1 O d 0 74 0.565365 3 O d 0 Vector 385 Occ=0.000000D+00 E= 7.025021D+00 MO Center= 2.0D-01, 2.0D+00, 1.1D+00, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.740665 7 C s 257 1.300954 10 N s 227 -1.215173 9 C px 280 1.043600 11 O s 229 -0.943584 9 C pz 254 0.945395 10 N px 336 -0.921113 13 C py 228 -0.873927 9 C py 334 -0.876902 13 C s 95 -0.722210 4 C s Vector 386 Occ=0.000000D+00 E= 7.046220D+00 MO Center= 1.5D+00, 1.2D+00, 9.3D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 0.697187 5 C s 210 -0.698187 8 O d 1 334 -0.668118 13 C s 38 0.597929 2 N px 64 0.585137 3 O s 208 -0.578571 8 O d -1 226 0.493037 9 C s 311 -0.476408 12 O s 10 -0.472218 1 O s 215 0.438663 8 O d 1 Vector 387 Occ=0.000000D+00 E= 7.054684D+00 MO Center= -7.3D-01, -1.7D+00, -5.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.340309 5 C s 172 1.726028 7 C s 227 -1.561083 9 C px 145 -1.519003 6 C s 10 -1.272369 1 O s 91 -1.233546 4 C s 38 1.170385 2 N px 336 -1.154911 13 C py 64 1.146064 3 O s 334 -1.079557 13 C s Vector 388 Occ=0.000000D+00 E= 7.086488D+00 MO Center= -1.3D+00, 1.8D+00, 7.3D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 2.955454 13 C py 226 -2.109474 9 C s 93 1.805844 4 C py 172 1.400623 7 C s 91 1.228006 4 C s 92 -1.208352 4 C px 307 -1.131392 12 O s 118 1.078801 5 C s 228 0.979859 9 C py 284 -0.912216 11 O s Vector 389 Occ=0.000000D+00 E= 7.107946D+00 MO Center= 1.6D+00, 1.9D+00, 1.1D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.911877 6 C s 95 -0.814618 4 C s 172 0.744835 7 C s 118 0.705319 5 C s 209 -0.693430 8 O d 0 334 -0.604028 13 C s 208 -0.540711 8 O d -1 93 0.513263 4 C py 336 0.479215 13 C py 214 0.473919 8 O d 0 Vector 390 Occ=0.000000D+00 E= 7.118676D+00 MO Center= -8.6D-01, -1.5D+00, -4.2D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.676479 1 O d -1 336 -0.665186 13 C py 226 0.611775 9 C s 75 0.549474 3 O d 1 91 -0.512579 4 C s 334 0.513088 13 C s 337 -0.497610 13 C pz 93 -0.488561 4 C py 24 -0.476809 1 O d -1 361 -0.417544 14 O s Vector 391 Occ=0.000000D+00 E= 7.121690D+00 MO Center= -9.2D-01, 9.0D-01, 2.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -1.301648 6 C s 95 1.217378 4 C s 172 -0.916156 7 C s 227 0.644144 9 C px 226 0.590670 9 C s 118 -0.517628 5 C s 291 0.501483 11 O d 1 173 0.497361 7 C px 232 0.458606 9 C py 178 -0.455664 7 C py Vector 392 Occ=0.000000D+00 E= 7.152871D+00 MO Center= -8.1D-01, 1.4D+00, 2.8D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 0.953758 9 C s 317 -0.630177 12 O d 0 172 -0.615353 7 C s 149 0.505256 6 C s 95 -0.483457 4 C s 227 0.454576 9 C px 290 0.445583 11 O d 0 322 0.438677 12 O d 0 173 0.414025 7 C px 373 -0.402884 14 O d 2 Vector 393 Occ=0.000000D+00 E= 7.159154D+00 MO Center= -1.1D+00, -2.1D+00, -7.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.383902 5 C s 92 -1.173873 4 C px 334 -1.075566 13 C s 95 -0.905999 4 C s 149 0.895222 6 C s 93 0.844696 4 C py 119 -0.781194 5 C px 75 -0.714904 3 O d 1 336 0.656960 13 C py 145 -0.599434 6 C s Vector 394 Occ=0.000000D+00 E= 7.172013D+00 MO Center= -1.0D+00, 7.9D-01, -8.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.269658 13 C s 92 1.713692 4 C px 118 -1.616702 5 C s 172 -1.616064 7 C s 149 -1.499949 6 C s 227 1.362691 9 C px 95 1.317039 4 C s 337 0.943202 13 C pz 119 0.868854 5 C px 373 0.788599 14 O d 2 Vector 395 Occ=0.000000D+00 E= 7.237583D+00 MO Center= -1.1D+00, 2.3D-01, -2.6D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 0.874219 9 C px 254 -0.579641 10 N px 256 -0.571903 10 N pz 38 0.561471 2 N px 255 -0.558296 10 N py 39 -0.553931 2 N py 307 0.531353 12 O s 172 -0.507055 7 C s 72 -0.500467 3 O d -2 92 -0.429605 4 C px Vector 396 Occ=0.000000D+00 E= 7.256121D+00 MO Center= -1.0D+00, -2.8D-01, -2.2D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.165975 5 C s 172 1.053244 7 C s 145 -1.027463 6 C s 91 -0.809679 4 C s 68 -0.675668 3 O s 226 -0.656245 9 C s 149 0.624725 6 C s 95 -0.601838 4 C s 146 0.595269 6 C px 72 0.588731 3 O d -2 Vector 397 Occ=0.000000D+00 E= 7.289591D+00 MO Center= -1.5D-01, -2.5D-01, -8.6D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.372869 7 C s 226 -2.251404 9 C s 336 1.778525 13 C py 145 -1.365073 6 C s 118 1.354737 5 C s 199 -1.334664 8 O s 228 1.149912 9 C py 257 1.076015 10 N s 92 -1.053684 4 C px 335 1.007960 13 C px Vector 398 Occ=0.000000D+00 E= 7.309863D+00 MO Center= 1.2D+00, 1.2D+00, 6.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.608617 7 C s 199 -3.088209 8 O s 145 -2.578719 6 C s 149 1.824119 6 C s 201 1.621172 8 O py 203 -1.437684 8 O s 95 -1.253597 4 C s 400 1.231724 17 H s 178 1.147212 7 C py 336 -0.845831 13 C py Vector 399 Occ=0.000000D+00 E= 7.339697D+00 MO Center= -4.1D-01, 1.6D+00, -1.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.207352 9 C s 172 -1.739512 7 C s 365 -1.522357 14 O s 257 -1.434354 10 N s 199 1.421392 8 O s 361 -1.401191 14 O s 255 1.242046 10 N py 254 -1.118300 10 N px 228 0.977051 9 C py 420 0.923311 19 H s Vector 400 Occ=0.000000D+00 E= 7.376325D+00 MO Center= -9.6D-01, -8.5D-01, -7.5D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.867680 4 C s 41 -2.243652 2 N s 37 -1.772067 2 N s 95 1.763145 4 C s 149 -1.766441 6 C s 39 -1.572902 2 N py 253 -1.522809 10 N s 92 -1.324255 4 C px 336 1.306932 13 C py 172 -1.185678 7 C s Vector 401 Occ=0.000000D+00 E= 7.388889D+00 MO Center= -9.5D-01, 1.4D-01, -1.1D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -2.119661 9 C s 91 2.045518 4 C s 361 -1.924457 14 O s 334 1.767141 13 C s 365 -1.672004 14 O s 336 1.635380 13 C py 257 1.622805 10 N s 149 1.493188 6 C s 95 -1.148353 4 C s 253 1.138824 10 N s Vector 402 Occ=0.000000D+00 E= 7.414536D+00 MO Center= -1.1D+00, 6.4D-01, -9.4D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.517037 9 C s 257 -2.527252 10 N s 253 -2.423861 10 N s 284 2.130832 11 O s 91 -2.026332 4 C s 336 -1.851724 13 C py 41 1.740183 2 N s 227 -1.466912 9 C px 68 -1.443846 3 O s 37 1.225838 2 N s Vector 403 Occ=0.000000D+00 E= 7.442534D+00 MO Center= 6.2D-01, 2.2D+00, 1.1D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 3.009232 10 N s 311 -2.801022 12 O s 307 -1.993408 12 O s 255 1.275756 10 N py 258 1.241972 10 N px 37 -1.138396 2 N s 309 1.061338 12 O py 260 0.985464 10 N pz 284 0.985025 11 O s 200 -0.971383 8 O px Vector 404 Occ=0.000000D+00 E= 7.460943D+00 MO Center= -7.5D-01, -2.8D+00, -7.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 5.396574 2 N s 10 -2.327127 1 O s 149 2.306716 6 C s 14 -2.096916 1 O s 95 -2.073091 4 C s 91 -1.707298 4 C s 64 -1.578044 3 O s 12 -1.495037 1 O py 119 -1.125292 5 C px 65 -1.115628 3 O px Vector 405 Occ=0.000000D+00 E= 7.482480D+00 MO Center= -1.4D+00, -5.4D-01, -4.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.033379 1 O s 68 -3.019281 3 O s 38 -2.285518 2 N px 284 2.286203 11 O s 92 2.215417 4 C px 42 -2.118825 2 N px 64 -1.862896 3 O s 311 -1.824440 12 O s 280 1.769055 11 O s 254 1.748139 10 N px Vector 406 Occ=0.000000D+00 E= 7.497756D+00 MO Center= -8.4D-03, 1.3D+00, 7.0D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 3.222467 12 O s 172 -2.729082 7 C s 284 -2.441922 11 O s 334 2.420031 13 C s 118 -2.320468 5 C s 254 -2.282367 10 N px 68 -2.218914 3 O s 307 2.036673 12 O s 227 2.011473 9 C px 258 -1.758214 10 N px Vector 407 Occ=0.000000D+00 E= 7.511178D+00 MO Center= -1.7D-01, 9.4D-01, 3.7D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 3.862071 10 N s 14 2.778344 1 O s 68 -2.414777 3 O s 95 2.366164 4 C s 149 -2.208239 6 C s 42 -2.035138 2 N px 38 -2.011732 2 N px 92 2.001962 4 C px 172 -1.903854 7 C s 280 -1.852240 11 O s Vector 408 Occ=0.000000D+00 E= 7.650153D+00 MO Center= 2.0D+00, 1.9D+00, 1.2D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.662411 4 C s 149 -2.664806 6 C s 145 2.398565 6 C s 174 2.366024 7 C py 200 2.320374 8 O px 400 -2.267597 17 H s 334 -1.848062 13 C s 203 -1.709403 8 O s 253 1.619235 10 N s 177 1.537229 7 C px Vector 409 Occ=0.000000D+00 E= 7.713819D+00 MO Center= -8.0D-01, 4.1D-01, -1.7D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 2.260795 14 O s 420 2.138552 19 H s 334 -1.804655 13 C s 363 -1.576365 14 O py 340 -1.283548 13 C py 149 -1.218047 6 C s 232 1.196082 9 C py 362 1.056477 14 O px 231 1.015988 9 C px 364 0.998949 14 O pz Vector 410 Occ=0.000000D+00 E= 2.397810D+01 MO Center= 1.0D+00, -4.4D-01, 1.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.761713 4 C s 149 -1.529910 6 C s 137 1.089253 6 C s 334 -1.091426 13 C s 110 1.073570 5 C s 136 -0.998459 6 C s 109 -0.982967 5 C s 83 0.964025 4 C s 82 -0.882693 4 C s 164 0.882109 7 C s Vector 411 Occ=0.000000D+00 E= 2.421116D+01 MO Center= -1.1D-01, -1.8D-01, -1.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.924158 13 C s 326 1.639130 13 C s 325 -1.486848 13 C s 149 -1.066787 6 C s 83 -1.006656 4 C s 95 1.006148 4 C s 93 -0.930019 4 C py 82 0.914018 4 C s 218 -0.884780 9 C s 217 0.803247 9 C s Vector 412 Occ=0.000000D+00 E= 2.429006D+01 MO Center= 8.5D-01, 1.5D-01, 3.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 164 1.496051 7 C s 163 -1.349315 7 C s 218 1.090213 9 C s 83 -1.013820 4 C s 217 -0.985023 9 C s 82 0.916577 4 C s 95 0.817120 4 C s 168 -0.800779 7 C s 257 -0.758062 10 N s 149 -0.750427 6 C s Vector 413 Occ=0.000000D+00 E= 2.430522D+01 MO Center= 9.8D-01, 3.2D-01, 4.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 164 1.301552 7 C s 218 -1.258316 9 C s 163 -1.175113 7 C s 217 1.138470 9 C s 137 -1.074120 6 C s 136 0.973129 6 C s 83 0.775266 4 C s 82 -0.700859 4 C s 227 -0.683716 9 C px 172 0.596973 7 C s Vector 414 Occ=0.000000D+00 E= 2.433935D+01 MO Center= 1.2D+00, -1.1D+00, 2.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 1.688908 5 C s 109 -1.526779 5 C s 137 -1.083598 6 C s 136 0.980380 6 C s 83 -0.878892 4 C s 82 0.795047 4 C s 149 0.755033 6 C s 114 -0.742655 5 C s 120 0.620982 5 C py 95 -0.587716 4 C s Vector 415 Occ=0.000000D+00 E= 2.453791D+01 MO Center= 3.3D-01, -2.1D-01, -3.5D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 326 1.425655 13 C s 325 -1.275467 13 C s 149 1.163366 6 C s 95 -1.044888 4 C s 137 -0.953376 6 C s 118 -0.896755 5 C s 218 0.878772 9 C s 83 0.853591 4 C s 136 0.853751 6 C s 330 -0.812168 13 C s Vector 416 Occ=0.000000D+00 E= 3.583697D+01 MO Center= -6.6D-01, 1.9D-01, 1.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 245 -1.751728 10 N s 244 1.635975 10 N s 29 -1.495819 2 N s 28 1.397117 2 N s 149 0.949335 6 C s 95 -0.796430 4 C s 257 -0.782532 10 N s 227 -0.647560 9 C px 226 0.506788 9 C s 228 0.499143 9 C py Vector 417 Occ=0.000000D+00 E= 3.585438D+01 MO Center= -6.8D-01, -5.4D-01, -1.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 -1.752593 2 N s 28 1.636101 2 N s 245 1.496929 10 N s 244 -1.397289 10 N s 41 -0.883506 2 N s 257 0.746759 10 N s 118 0.711495 5 C s 93 -0.701264 4 C py 228 -0.665187 9 C py 227 0.608033 9 C px Vector 418 Occ=0.000000D+00 E= 5.024077D+01 MO Center= -1.0D+00, 3.4D-01, 2.7D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.630510 10 N s 41 1.348086 2 N s 272 1.303851 11 O s 271 -1.248828 11 O s 299 1.151461 12 O s 56 1.106456 3 O s 298 -1.102893 12 O s 55 -1.059779 3 O s 2 0.962542 1 O s 1 -0.922016 1 O s Vector 419 Occ=0.000000D+00 E= 5.025436D+01 MO Center= -8.2D-01, -7.0D-01, -1.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.519082 2 N s 257 -1.347771 10 N s 2 1.305060 1 O s 1 -1.249703 1 O s 56 1.242642 3 O s 55 -1.189831 3 O s 299 -1.097506 12 O s 298 1.050866 12 O s 272 -0.927724 11 O s 271 0.888289 11 O s Vector 420 Occ=0.000000D+00 E= 5.027137D+01 MO Center= 1.7D+00, 1.7D+00, 1.0D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 -2.183808 8 O s 190 2.087142 8 O s 199 -1.012409 8 O s 174 0.752394 7 C py 145 0.739231 6 C s 173 0.720904 7 C px 118 -0.709963 5 C s 272 -0.713286 11 O s 271 0.682676 11 O s 334 -0.598974 13 C s Vector 421 Occ=0.000000D+00 E= 5.033622D+01 MO Center= -7.7D-01, 4.6D-01, -1.6D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 353 -2.257599 14 O s 352 2.158073 14 O s 361 -0.953528 14 O s 334 0.472623 13 C s 337 -0.434825 13 C pz 272 -0.397170 11 O s 357 0.397134 14 O s 271 0.379536 11 O s 364 -0.357921 14 O pz 191 -0.341225 8 O s Vector 422 Occ=0.000000D+00 E= 5.036093D+01 MO Center= -1.0D+00, -1.3D+00, -3.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.432135 3 O s 55 -1.367806 3 O s 2 -1.344839 1 O s 1 1.284537 1 O s 272 -0.908626 11 O s 299 0.888352 12 O s 271 0.867800 11 O s 298 -0.848454 12 O s 64 0.611134 3 O s 92 -0.588677 4 C px Vector 423 Occ=0.000000D+00 E= 5.036785D+01 MO Center= -6.8D-01, 9.4D-01, 4.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 299 -1.452337 12 O s 298 1.386894 12 O s 272 1.213048 11 O s 271 -1.158359 11 O s 2 -0.972373 1 O s 1 0.928631 1 O s 334 -0.856728 13 C s 56 0.834993 3 O s 55 -0.797360 3 O s 307 -0.602151 12 O s center of mass -------------- x = -0.04275830 y = 0.01969546 z = 0.00156573 moments of inertia (a.u.) ------------------ 3485.807934344903 -194.446313677632 -436.222271053278 -194.446313677632 1802.911558609464 -875.569290137851 -436.222271053278 -875.569290137851 4107.158761546934 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -52.000000 -52.000000 103.000000 1 1 0 0 2.067601 0.883408 0.883408 0.300786 1 0 1 0 0.232527 -0.672293 -0.672293 1.577114 1 0 0 1 0.618352 0.138550 0.138550 0.341252 2 2 0 0 -62.766884 -358.565396 -358.565396 654.363908 2 1 1 0 -1.893682 -46.950880 -46.950880 92.008079 2 1 0 1 -0.069581 -116.498880 -116.498880 232.928179 2 0 2 0 -94.875427 -779.956979 -779.956979 1465.038532 2 0 1 1 -11.325318 -224.759964 -224.759964 438.194609 2 0 0 2 -67.537341 -186.251155 -186.251155 304.964969 Line search: step= 1.00 grad=-1.1D-04 hess= 4.0D-05 energy= -791.767068 mode=downhill new step= 1.36 predicted energy= -791.767073 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 -------- 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 -0.15022051 -3.59284786 -0.78283074 2 N 7.0000 -0.72292184 -2.49489752 -0.70652053 3 O 8.0000 -1.93429578 -2.37208845 -0.90594550 4 C 6.0000 0.01735586 -1.34774240 -0.36765719 5 C 6.0000 1.34518149 -1.47074982 -0.05248479 6 C 6.0000 2.07886790 -0.39111437 0.42125760 7 C 6.0000 1.43807346 0.82235515 0.70574174 8 O 8.0000 2.16175585 1.81847789 1.26418730 9 C 6.0000 0.09130027 0.98870837 0.40392255 10 N 7.0000 -0.61972939 2.14907239 0.71153581 11 O 8.0000 -1.75810729 2.26267310 0.21056815 12 O 8.0000 -0.14407577 3.02380333 1.43896370 13 C 6.0000 -0.66992252 -0.02941244 -0.39818196 14 O 8.0000 -0.82037070 0.39449063 -1.76684984 15 H 1.0000 1.80588352 -2.44363757 -0.15959835 16 H 1.0000 3.14066792 -0.48868531 0.61841737 17 H 1.0000 3.03897707 1.46066181 1.42583265 18 H 1.0000 -1.67205008 -0.13021834 0.02336540 19 H 1.0000 -1.39901674 1.16217590 -1.70911882 Atomic Mass ----------- O 15.994910 N 14.003070 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 928.8827443655 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.2995748854 1.6022164988 0.3294502167 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 27 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 27 5s4p2d O 6-311++G(2d,2p) 11 27 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 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: 428 number of shells: 184 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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: 911 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 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.09824E-06 Largest S eigenvalue : 8.82229E-06 !! The overlap matrix has 5 vectors deemed linearly dependent with eigenvalues: 1.10D-06 1.85D-06 2.28D-06 7.59D-06 8.82D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Time after variat. SCF: 1215.9 Time prior to 1st pass: 1216.0 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62248746 Stack Space remaining (MW): 62.26 62256420 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -791.7670386054 -1.72D+03 1.06D-04 1.82D-04 1223.5 d= 0,ls=0.0,diis 2 -791.7670716648 -3.31D-05 1.57D-05 7.99D-06 1231.1 d= 0,ls=0.0,diis 3 -791.7670706849 9.80D-07 1.05D-05 1.93D-05 1238.7 d= 0,ls=0.0,diis 4 -791.7670727930 -2.11D-06 2.08D-06 5.75D-07 1246.3 d= 0,ls=0.0,diis 5 -791.7670728451 -5.21D-08 8.94D-07 2.48D-07 1253.9 Total DFT energy = -791.767072845125 One electron energy = -2944.337466158775 Coulomb energy = 1322.874752753929 Exchange-Corr. energy = -99.187103805739 Nuclear repulsion energy = 928.882744365460 Numeric. integr. density = 103.999995560445 Total iterative time = 38.0s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.913804D+01 MO Center= 2.2D+00, 1.8D+00, 1.3D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.551690 8 O s 191 0.469514 8 O s Vector 2 Occ=2.000000D+00 E=-1.907758D+01 MO Center= -1.8D+00, 2.3D+00, 2.1D-01, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.551607 11 O s 272 0.469526 11 O s Vector 3 Occ=2.000000D+00 E=-1.907700D+01 MO Center= -1.9D+00, -2.4D+00, -9.1D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.551669 3 O s 56 0.469582 3 O s 41 -0.026269 2 N s Vector 4 Occ=2.000000D+00 E=-1.907682D+01 MO Center= -1.4D-01, 3.0D+00, 1.4D+00, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.551603 12 O s 299 0.469522 12 O s 257 -0.030094 10 N s Vector 5 Occ=2.000000D+00 E=-1.907346D+01 MO Center= -1.5D-01, -3.6D+00, -7.8D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.551674 1 O s 2 0.469580 1 O s 41 -0.026567 2 N s Vector 6 Occ=2.000000D+00 E=-1.906502D+01 MO Center= -8.2D-01, 3.9D-01, -1.8D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 0.551693 14 O s 353 0.469536 14 O s Vector 7 Occ=2.000000D+00 E=-1.446628D+01 MO Center= -6.2D-01, 2.1D+00, 7.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 0.557912 10 N s 245 0.465538 10 N s Vector 8 Occ=2.000000D+00 E=-1.446303D+01 MO Center= -7.2D-01, -2.5D+00, -7.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.557912 2 N s 29 0.465541 2 N s Vector 9 Occ=2.000000D+00 E=-1.019144D+01 MO Center= 1.4D+00, 8.2D-01, 7.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.563374 7 C s 164 0.463071 7 C s 95 -0.028249 4 C s 149 0.025413 6 C s Vector 10 Occ=2.000000D+00 E=-1.015532D+01 MO Center= -6.7D-01, -2.9D-02, -4.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 0.563477 13 C s 326 0.462996 13 C s Vector 11 Occ=2.000000D+00 E=-1.012898D+01 MO Center= 9.1D-02, 9.9D-01, 4.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 0.563283 9 C s 218 0.463043 9 C s Vector 12 Occ=2.000000D+00 E=-1.012438D+01 MO Center= 4.7D-02, -1.4D+00, -3.6D-01, r^2= 6.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 0.556954 4 C s 83 0.457904 4 C s 109 0.084013 5 C s 110 0.069203 5 C s Vector 13 Occ=2.000000D+00 E=-1.012197D+01 MO Center= 1.3D+00, -1.5D+00, -5.9D-02, r^2= 6.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 0.556873 5 C s 110 0.457869 5 C s 82 -0.084155 4 C s 83 -0.069086 4 C s Vector 14 Occ=2.000000D+00 E=-1.010264D+01 MO Center= 2.1D+00, -3.9D-01, 4.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 0.563173 6 C s 137 0.463038 6 C s 149 0.027486 6 C s 95 -0.026401 4 C s Vector 15 Occ=2.000000D+00 E=-1.105467D+00 MO Center= -7.5D-01, 2.3D+00, 7.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.401638 10 N s 303 0.264331 12 O s 276 0.251981 11 O s 257 0.218161 10 N s 307 0.203027 12 O s 280 0.189681 11 O s 253 0.163205 10 N s 245 -0.143750 10 N s 311 -0.108922 12 O s 299 -0.094283 12 O s Vector 16 Occ=2.000000D+00 E=-1.103564D+00 MO Center= -8.9D-01, -2.7D+00, -7.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.402358 2 N s 60 0.266196 3 O s 6 0.253588 1 O s 41 0.215291 2 N s 64 0.199668 3 O s 10 0.194291 1 O s 37 0.155432 2 N s 29 -0.143875 2 N s 14 -0.102656 1 O s 68 -0.098702 3 O s Vector 17 Occ=2.000000D+00 E=-1.001811D+00 MO Center= 2.1D+00, 1.6D+00, 1.2D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 0.502288 8 O s 199 0.422034 8 O s 191 -0.176401 8 O s 168 0.174211 7 C s 190 -0.109615 8 O s 399 0.088283 17 H s 173 -0.086239 7 C px 226 -0.082633 9 C s 197 -0.079246 8 O py 174 -0.078776 7 C py Vector 18 Occ=2.000000D+00 E=-9.269491D-01 MO Center= -8.2D-01, 1.3D+00, -8.3D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 303 -0.279686 12 O s 357 0.276444 14 O s 276 0.262511 11 O s 307 -0.240159 12 O s 361 0.234022 14 O s 280 0.229965 11 O s 6 -0.114390 1 O s 330 0.114342 13 C s 250 -0.110913 10 N px 299 0.098022 12 O s Vector 19 Occ=2.000000D+00 E=-9.216085D-01 MO Center= -8.9D-01, -2.0D+00, -5.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.335096 1 O s 60 -0.326742 3 O s 10 0.292705 1 O s 64 -0.284569 3 O s 34 0.158790 2 N px 276 0.139150 11 O s 303 -0.135863 12 O s 280 0.123199 11 O s 307 -0.118263 12 O s 2 -0.117626 1 O s Vector 20 Occ=2.000000D+00 E=-9.123590D-01 MO Center= -8.8D-01, 7.8D-01, -8.5D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 357 0.409860 14 O s 361 0.348524 14 O s 276 -0.206449 11 O s 280 -0.180629 11 O s 303 0.173475 12 O s 307 0.154184 12 O s 353 -0.144147 14 O s 330 0.136144 13 C s 60 -0.101267 3 O s 284 0.092495 11 O s Vector 21 Occ=2.000000D+00 E=-7.694062D-01 MO Center= 5.4D-01, -2.9D-01, 4.2D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.217233 4 C s 114 0.211252 5 C s 222 0.196876 9 C s 95 0.194207 4 C s 141 0.175668 6 C s 168 0.165175 7 C s 149 -0.162625 6 C s 41 -0.161559 2 N s 91 0.151238 4 C s 226 0.146233 9 C s Vector 22 Occ=2.000000D+00 E=-7.178647D-01 MO Center= -1.3D-02, 1.5D-01, 1.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 222 0.266064 9 C s 257 -0.249108 10 N s 87 -0.215445 4 C s 41 0.174104 2 N s 114 -0.153216 5 C s 226 0.144072 9 C s 253 0.143906 10 N s 276 -0.127563 11 O s 280 -0.127516 11 O s 251 -0.124395 10 N py Vector 23 Occ=2.000000D+00 E=-6.785513D-01 MO Center= 6.8D-01, -4.9D-01, 9.0D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.280695 6 C s 87 -0.158311 4 C s 145 0.158397 6 C s 168 0.150169 7 C s 41 0.148921 2 N s 37 -0.136486 2 N s 114 0.131212 5 C s 33 -0.116657 2 N s 60 0.113653 3 O s 64 0.111465 3 O s Vector 24 Occ=2.000000D+00 E=-5.919686D-01 MO Center= 4.0D-01, 3.9D-01, 2.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 0.236957 5 C s 168 -0.202652 7 C s 249 0.198303 10 N s 253 0.192106 10 N s 330 -0.186669 13 C s 118 0.153244 5 C s 280 -0.142562 11 O s 276 -0.139485 11 O s 307 -0.135544 12 O s 303 -0.129511 12 O s Vector 25 Occ=2.000000D+00 E=-5.868849D-01 MO Center= 1.0D-01, -4.0D-01, -1.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.261499 13 C s 168 -0.204426 7 C s 37 -0.195709 2 N s 33 -0.194617 2 N s 334 0.154557 13 C s 172 -0.148792 7 C s 10 0.147166 1 O s 6 0.140535 1 O s 64 0.128357 3 O s 89 0.125304 4 C py Vector 26 Occ=2.000000D+00 E=-5.299574D-01 MO Center= 1.2D+00, -6.5D-02, 3.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.227621 6 C s 145 0.207507 6 C s 149 -0.204377 6 C s 95 0.194025 4 C s 114 -0.180262 5 C s 118 -0.150070 5 C s 196 0.140579 8 O px 33 0.121764 2 N s 170 -0.120962 7 C py 64 -0.115471 3 O s Vector 27 Occ=2.000000D+00 E=-4.698574D-01 MO Center= 6.5D-01, 6.9D-01, 3.9D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 0.185866 8 O px 222 0.165880 9 C s 226 0.156167 9 C s 249 -0.141655 10 N s 253 -0.141429 10 N s 10 -0.131823 1 O s 280 0.132019 11 O s 307 0.131037 12 O s 169 -0.127379 7 C px 200 0.127134 8 O px Vector 28 Occ=2.000000D+00 E=-4.566671D-01 MO Center= 3.0D-01, 6.8D-01, 4.0D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.200402 12 O s 303 0.169279 12 O s 249 -0.164993 10 N s 280 0.151518 11 O s 253 -0.143294 10 N s 276 0.128080 11 O s 87 -0.119633 4 C s 334 0.120151 13 C s 91 -0.118832 4 C s 196 -0.117191 8 O px Vector 29 Occ=2.000000D+00 E=-4.347568D-01 MO Center= -6.6D-01, -1.3D+00, -4.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.388615 6 C s 95 0.360762 4 C s 64 -0.234666 3 O s 10 -0.211928 1 O s 60 -0.197856 3 O s 6 -0.176372 1 O s 33 0.171949 2 N s 37 0.154147 2 N s 61 0.143826 3 O px 35 -0.130616 2 N py Vector 30 Occ=2.000000D+00 E=-4.140493D-01 MO Center= -3.1D-01, -1.1D-01, -1.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.133823 2 N pz 250 -0.115962 10 N px 280 -0.111095 11 O s 10 -0.107615 1 O s 35 -0.104649 2 N py 252 0.102221 10 N pz 340 0.102506 13 C py 333 0.099832 13 C pz 359 0.097536 14 O py 276 -0.096074 11 O s Vector 31 Occ=2.000000D+00 E=-4.042704D-01 MO Center= -9.4D-02, 1.1D+00, 4.7D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 0.229693 10 N pz 95 -0.196153 4 C s 149 0.177359 6 C s 248 0.145796 10 N pz 307 -0.144165 12 O s 256 0.132979 10 N pz 305 -0.125652 12 O py 169 -0.119683 7 C px 303 -0.117532 12 O s 10 0.105663 1 O s Vector 32 Occ=2.000000D+00 E=-4.022342D-01 MO Center= -4.3D-01, -3.6D-01, -9.8D-03, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.214602 2 N pz 251 0.162262 10 N py 32 0.135976 2 N pz 40 0.130568 2 N pz 63 0.117010 3 O pz 306 -0.115037 12 O pz 252 -0.113286 10 N pz 9 0.104280 1 O pz 247 0.103140 10 N py 307 -0.088678 12 O s Vector 33 Occ=2.000000D+00 E=-3.936162D-01 MO Center= -3.5D-01, -2.0D-01, -9.1D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.179859 11 O s 250 0.164118 10 N px 276 0.138077 11 O s 87 0.132872 4 C s 34 -0.119203 2 N px 64 -0.115622 3 O s 149 -0.115701 6 C s 380 -0.113291 15 H s 332 -0.110555 13 C py 95 0.109971 4 C s Vector 34 Occ=2.000000D+00 E=-3.836264D-01 MO Center= -7.1D-01, -4.3D-01, -3.0D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.256948 6 C s 95 0.236164 4 C s 10 -0.186357 1 O s 280 0.170219 11 O s 64 0.152582 3 O s 307 -0.151890 12 O s 6 -0.140546 1 O s 8 0.128019 1 O py 61 -0.126961 3 O px 276 0.126413 11 O s Vector 35 Occ=2.000000D+00 E=-3.775214D-01 MO Center= -7.5D-01, 5.2D-01, -2.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.195258 12 O s 36 0.156326 2 N pz 303 0.135256 12 O s 359 -0.132404 14 O py 306 0.130477 12 O pz 251 -0.128918 10 N py 361 0.128632 14 O s 358 0.126091 14 O px 420 -0.119606 19 H s 250 -0.112220 10 N px Vector 36 Occ=2.000000D+00 E=-3.659966D-01 MO Center= 3.3D-01, -1.1D+00, -1.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.198710 3 O s 149 0.180824 6 C s 34 0.167012 2 N px 61 -0.167057 3 O px 95 -0.165524 4 C s 199 0.156348 8 O s 116 0.147772 5 C py 197 0.141721 8 O py 60 0.136296 3 O s 380 -0.134178 15 H s Vector 37 Occ=2.000000D+00 E=-3.398042D-01 MO Center= 8.8D-01, 3.9D-02, 6.8D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 142 0.202329 6 C px 390 0.180221 16 H s 331 0.175199 13 C px 138 0.140013 6 C px 389 0.123810 16 H s 327 0.115156 13 C px 146 0.100943 6 C px 41 0.098628 2 N s 170 0.097945 7 C py 410 -0.097294 18 H s Vector 38 Occ=2.000000D+00 E=-3.258689D-01 MO Center= 1.1D+00, 6.6D-01, 4.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.189256 8 O pz 149 0.175010 6 C s 95 -0.166345 4 C s 202 0.163467 8 O pz 171 0.135531 7 C pz 194 0.126056 8 O pz 197 -0.126489 8 O py 332 -0.123034 13 C py 199 -0.104343 8 O s 201 -0.099746 8 O py Vector 39 Occ=2.000000D+00 E=-3.118966D-01 MO Center= 8.5D-01, 6.7D-01, 3.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.352799 6 C s 95 0.334884 4 C s 198 -0.202357 8 O pz 202 -0.178465 8 O pz 332 -0.143580 13 C py 171 -0.140487 7 C pz 194 -0.135038 8 O pz 196 0.130678 8 O px 233 0.119981 9 C pz 200 0.107138 8 O px Vector 40 Occ=2.000000D+00 E=-2.933964D-01 MO Center= 1.3D+00, 2.6D-01, 3.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 197 0.223834 8 O py 201 0.172281 8 O py 199 0.155196 8 O s 115 -0.152175 5 C px 193 0.151533 8 O py 88 0.116999 4 C px 149 0.116280 6 C s 143 0.110301 6 C py 95 -0.109675 4 C s 111 -0.106364 5 C px Vector 41 Occ=2.000000D+00 E=-2.686451D-01 MO Center= 8.7D-01, 2.2D-01, -7.0D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.252740 6 C s 95 0.238724 4 C s 360 0.173243 14 O pz 197 -0.158395 8 O py 364 0.145892 14 O pz 170 0.142633 7 C py 199 -0.141422 8 O s 116 0.133497 5 C py 361 -0.133604 14 O s 201 -0.127048 8 O py Vector 42 Occ=2.000000D+00 E=-2.400630D-01 MO Center= -2.1D-01, -1.5D-02, -6.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 361 0.210672 14 O s 95 -0.188424 4 C s 149 0.182306 6 C s 359 -0.167010 14 O py 360 -0.152064 14 O pz 357 0.139105 14 O s 363 -0.136945 14 O py 364 -0.131157 14 O pz 420 -0.127811 19 H s 355 -0.114977 14 O py Vector 43 Occ=2.000000D+00 E=-2.151431D-01 MO Center= 1.0D+00, -5.0D-01, 5.3D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.211211 5 C pz 144 0.174461 6 C pz 198 -0.160591 8 O pz 121 0.154304 5 C pz 202 -0.147780 8 O pz 148 0.134829 6 C pz 113 0.132189 5 C pz 149 -0.126874 6 C s 90 0.121459 4 C pz 360 0.113065 14 O pz Vector 44 Occ=2.000000D+00 E=-1.841925D-01 MO Center= -8.6D-01, 1.7D+00, 3.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 0.375478 10 N s 278 0.257354 11 O py 282 0.243198 11 O py 274 0.176774 11 O py 305 0.167201 12 O py 284 -0.159336 11 O s 304 -0.154288 12 O px 308 -0.149772 12 O px 309 0.143389 12 O py 232 -0.141965 9 C py Vector 45 Occ=2.000000D+00 E=-1.816900D-01 MO Center= -8.9D-01, -2.1D+00, -6.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.314874 2 N s 62 -0.225135 3 O py 66 -0.214553 3 O py 7 -0.170802 1 O px 11 -0.170431 1 O px 8 -0.168200 1 O py 58 -0.154720 3 O py 12 -0.141122 1 O py 9 -0.132659 1 O pz 97 0.123745 4 C py Vector 46 Occ=2.000000D+00 E=-1.767549D-01 MO Center= -9.5D-01, -2.1D-01, -9.3D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.263232 6 C s 95 0.254694 4 C s 9 -0.222888 1 O pz 63 0.206640 3 O pz 13 -0.204103 1 O pz 67 0.188184 3 O pz 306 0.172503 12 O pz 279 -0.156208 11 O pz 310 0.150816 12 O pz 5 -0.149876 1 O pz Vector 47 Occ=2.000000D+00 E=-1.764120D-01 MO Center= -9.8D-01, -1.7D-02, -7.5D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 0.216386 11 O pz 283 0.203598 11 O pz 63 0.193152 3 O pz 67 0.175820 3 O pz 9 -0.160770 1 O pz 257 0.153174 10 N s 13 -0.147449 1 O pz 275 0.146442 11 O pz 306 -0.141734 12 O pz 310 -0.134338 12 O pz Vector 48 Occ=2.000000D+00 E=-1.633511D-01 MO Center= -8.7D-01, -1.9D-01, -9.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 0.242596 14 O px 362 0.224998 14 O px 359 0.181181 14 O py 363 0.175386 14 O py 354 0.164013 14 O px 62 0.158442 3 O py 66 0.142333 3 O py 355 0.122289 14 O py 63 -0.107468 3 O pz 58 0.106827 3 O py Vector 49 Occ=2.000000D+00 E=-1.560474D-01 MO Center= -8.4D-01, 1.1D+00, 4.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 0.260378 12 O px 308 0.235773 12 O px 278 0.215908 11 O py 282 0.210109 11 O py 62 -0.183583 3 O py 300 0.177723 12 O px 66 -0.173255 3 O py 274 0.145960 11 O py 95 -0.135902 4 C s 7 0.131544 1 O px Vector 50 Occ=2.000000D+00 E=-1.520094D-01 MO Center= -7.4D-01, -1.1D+00, -4.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.343840 6 C s 95 -0.306193 4 C s 7 0.247474 1 O px 11 0.229572 1 O px 62 -0.226000 3 O py 66 -0.215030 3 O py 3 0.169088 1 O px 304 -0.166663 12 O px 308 -0.155015 12 O px 58 -0.153494 3 O py Vector 51 Occ=2.000000D+00 E=-1.367665D-01 MO Center= 4.6D-01, 3.6D-01, 2.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 0.204883 9 C pz 198 -0.159943 8 O pz 202 -0.154786 8 O pz 171 0.151612 7 C pz 90 -0.148609 4 C pz 229 0.142028 9 C pz 175 0.134182 7 C pz 221 0.129144 9 C pz 117 -0.120318 5 C pz 94 -0.118622 4 C pz Vector 52 Occ=2.000000D+00 E=-7.883366D-02 MO Center= 3.9D-01, -3.1D-01, 4.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 148 -0.215118 6 C pz 94 0.205608 4 C pz 144 -0.203486 6 C pz 90 0.201975 4 C pz 95 0.193033 4 C s 149 -0.184555 6 C s 225 0.162040 9 C pz 229 0.154648 9 C pz 140 -0.130182 6 C pz 86 0.128053 4 C pz Vector 53 Occ=0.000000D+00 E= 4.655854D-02 MO Center= 3.8D-02, -1.9D-01, 1.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.255280 5 C pz 175 -0.212130 7 C pz 40 -0.203043 2 N pz 121 0.199704 5 C pz 36 -0.181332 2 N pz 341 0.176437 13 C pz 98 -0.171426 4 C pz 117 0.170540 5 C pz 171 -0.169310 7 C pz 256 0.166685 10 N pz Vector 54 Occ=0.000000D+00 E= 8.069136D-02 MO Center= 4.3D+00, 4.3D-01, 1.4D+00, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 3.926487 16 H s 150 -3.449864 6 C px 95 -3.248115 4 C s 231 -1.623562 9 C px 149 1.495821 6 C s 402 1.320750 17 H s 96 -1.173923 4 C px 230 -1.097792 9 C s 176 -0.949097 7 C s 257 -0.899914 10 N s Vector 55 Occ=0.000000D+00 E= 9.063662D-02 MO Center= -2.4D-01, -1.3D-01, -1.6D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.234494 6 C s 95 -0.833441 4 C s 392 -0.722601 16 H s 340 -0.687600 13 C py 422 0.484243 19 H s 152 0.463218 6 C pz 412 -0.424977 18 H s 177 -0.415097 7 C px 233 -0.352284 9 C pz 150 0.341426 6 C px Vector 56 Occ=0.000000D+00 E= 1.101583D-01 MO Center= 3.5D+00, -1.4D+00, 6.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 4.053780 15 H s 392 3.474332 16 H s 124 3.194635 5 C py 149 -2.952298 6 C s 402 -2.491655 17 H s 177 2.355801 7 C px 150 -2.337929 6 C px 122 -1.577367 5 C s 340 1.528209 13 C py 178 1.197583 7 C py Vector 57 Occ=0.000000D+00 E= 1.258444D-01 MO Center= -1.6D+00, 7.4D-01, -7.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 3.872319 18 H s 95 -2.932862 4 C s 392 -2.915155 16 H s 339 2.846150 13 C px 149 2.118987 6 C s 422 2.107049 19 H s 340 -1.987978 13 C py 150 1.973234 6 C px 338 -1.937107 13 C s 382 1.392535 15 H s Vector 58 Occ=0.000000D+00 E= 1.374040D-01 MO Center= 1.4D+00, -5.1D-01, -1.8D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 6.569265 16 H s 382 -5.679010 15 H s 150 -4.175536 6 C px 124 -4.082144 5 C py 149 -2.883739 6 C s 123 2.481181 5 C px 422 2.088387 19 H s 340 -1.934763 13 C py 402 -1.932342 17 H s 412 -1.886849 18 H s Vector 59 Occ=0.000000D+00 E= 1.461909D-01 MO Center= 2.5D-01, -7.4D-01, 6.5D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 5.448435 15 H s 412 -5.237150 18 H s 392 -4.662831 16 H s 339 -4.008038 13 C px 124 3.650574 5 C py 150 3.060586 6 C px 341 2.151869 13 C pz 123 -2.054372 5 C px 402 2.050986 17 H s 177 -1.920345 7 C px Vector 60 Occ=0.000000D+00 E= 1.671639D-01 MO Center= 4.2D-01, 7.7D-01, 3.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.038821 10 N s 231 6.092540 9 C px 150 5.252094 6 C px 149 -4.165493 6 C s 392 -4.160397 16 H s 41 3.539294 2 N s 338 -3.346979 13 C s 177 -3.282937 7 C px 96 3.102561 4 C px 412 2.980511 18 H s Vector 61 Occ=0.000000D+00 E= 1.708668D-01 MO Center= 4.8D-01, -6.3D-01, 1.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -1.992331 4 C s 41 1.900909 2 N s 97 1.879103 4 C py 149 1.666003 6 C s 98 -1.328662 4 C pz 257 -1.323652 10 N s 231 -1.271520 9 C px 412 -1.202483 18 H s 125 1.184832 5 C pz 340 -0.855620 13 C py Vector 62 Occ=0.000000D+00 E= 1.752350D-01 MO Center= 9.2D-01, -2.2D-01, -5.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.386023 4 C py 41 3.133148 2 N s 232 2.728835 9 C py 340 -2.663368 13 C py 422 1.450796 19 H s 14 -1.292478 1 O s 341 1.270520 13 C pz 42 1.228100 2 N px 152 1.169229 6 C pz 177 -1.147738 7 C px Vector 63 Occ=0.000000D+00 E= 1.799339D-01 MO Center= 1.1D+00, 3.4D-01, 7.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 4.019077 9 C py 41 3.962478 2 N s 97 2.725061 4 C py 149 -2.731746 6 C s 257 -2.195899 10 N s 338 -1.908577 13 C s 177 -1.877913 7 C px 402 1.885250 17 H s 203 1.862361 8 O s 150 -1.707021 6 C px Vector 64 Occ=0.000000D+00 E= 1.841335D-01 MO Center= 2.8D+00, -5.2D-02, 6.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.819418 4 C s 149 -20.083200 6 C s 150 11.009432 6 C px 392 -7.968679 16 H s 231 7.623714 9 C px 97 7.472595 4 C py 96 6.674450 4 C px 41 5.420889 2 N s 177 4.736108 7 C px 340 4.216398 13 C py Vector 65 Occ=0.000000D+00 E= 2.003799D-01 MO Center= 1.1D+00, -9.0D-01, -7.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.631437 2 N s 125 1.527791 5 C pz 341 -1.446575 13 C pz 177 1.287496 7 C px 150 -1.200290 6 C px 98 1.130068 4 C pz 392 1.100899 16 H s 412 1.068888 18 H s 152 -1.052016 6 C pz 97 1.024963 4 C py Vector 66 Occ=0.000000D+00 E= 2.062091D-01 MO Center= 7.4D-01, -2.5D-01, 1.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 5.248042 9 C py 95 5.019252 4 C s 257 -4.939296 10 N s 149 -4.873885 6 C s 178 -3.139069 7 C py 341 2.429011 13 C pz 179 -2.168631 7 C pz 412 -2.000501 18 H s 14 -1.715365 1 O s 365 1.720514 14 O s Vector 67 Occ=0.000000D+00 E= 2.103291D-01 MO Center= 1.9D+00, -7.9D-01, 2.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.852540 6 C s 150 6.230558 6 C px 392 -6.135061 16 H s 177 -6.040689 7 C px 382 -4.831394 15 H s 124 -4.605664 5 C py 95 -3.508839 4 C s 340 -3.475561 13 C py 338 3.119525 13 C s 122 2.586693 5 C s Vector 68 Occ=0.000000D+00 E= 2.130756D-01 MO Center= 9.5D-01, 1.0D+00, 2.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 231 2.833545 9 C px 178 2.594118 7 C py 340 -2.515668 13 C py 179 -2.309956 7 C pz 257 1.701268 10 N s 97 1.633404 4 C py 152 1.582413 6 C pz 41 1.533497 2 N s 149 -1.507255 6 C s 311 1.394182 12 O s Vector 69 Occ=0.000000D+00 E= 2.189160D-01 MO Center= 8.0D-01, -1.4D-01, 5.5D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 19.418576 4 C s 149 -18.347007 6 C s 178 -8.951548 7 C py 257 -6.029266 10 N s 230 5.722775 9 C s 41 -5.425743 2 N s 340 5.059744 13 C py 123 4.948141 5 C px 150 4.318696 6 C px 392 -4.210471 16 H s Vector 70 Occ=0.000000D+00 E= 2.321242D-01 MO Center= -6.3D-01, 4.5D-01, -2.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.373094 4 C s 339 -6.459229 13 C px 149 -6.045287 6 C s 340 5.071891 13 C py 412 -3.957406 18 H s 233 -2.772091 9 C pz 230 2.665091 9 C s 178 -2.578672 7 C py 422 -2.541295 19 H s 341 2.272757 13 C pz Vector 71 Occ=0.000000D+00 E= 2.327622D-01 MO Center= 3.8D-01, -3.5D-01, -3.3D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.417427 6 C s 233 -5.375553 9 C pz 179 4.869516 7 C pz 95 -4.147073 4 C s 232 -4.118782 9 C py 257 4.116000 10 N s 178 3.897156 7 C py 339 -3.528014 13 C px 123 -3.240542 5 C px 341 2.969615 13 C pz Vector 72 Occ=0.000000D+00 E= 2.419569D-01 MO Center= -4.1D-01, 4.9D-01, -1.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.995380 10 N s 339 -6.675233 13 C px 412 -6.487132 18 H s 232 -5.567430 9 C py 233 3.352438 9 C pz 149 3.075252 6 C s 179 -2.905022 7 C pz 178 2.889467 7 C py 284 -2.634491 11 O s 311 -2.190883 12 O s Vector 73 Occ=0.000000D+00 E= 2.432434D-01 MO Center= -3.7D-01, -1.8D-01, 2.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.213984 10 N s 232 -8.877395 9 C py 95 -7.569701 4 C s 97 -7.560088 4 C py 149 7.254464 6 C s 123 -6.008152 5 C px 41 -5.768819 2 N s 178 5.706070 7 C py 412 5.150189 18 H s 124 4.894717 5 C py Vector 74 Occ=0.000000D+00 E= 2.494516D-01 MO Center= 1.3D+00, -7.7D-01, 1.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -41.207283 6 C s 95 38.005703 4 C s 177 12.286161 7 C px 123 11.524985 5 C px 178 -9.825146 7 C py 231 8.833615 9 C px 340 7.490707 13 C py 230 6.816590 9 C s 41 -6.540008 2 N s 257 5.779123 10 N s Vector 75 Occ=0.000000D+00 E= 2.524301D-01 MO Center= 9.2D-01, -7.5D-01, 1.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.402865 4 C s 124 9.459878 5 C py 41 -8.764756 2 N s 149 -7.933044 6 C s 382 7.022467 15 H s 340 6.635461 13 C py 150 5.228085 6 C px 151 -5.181212 6 C py 392 -4.191561 16 H s 97 -3.893430 4 C py Vector 76 Occ=0.000000D+00 E= 2.585342D-01 MO Center= -8.5D-02, 1.6D-02, 1.5D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -21.432199 6 C s 95 19.925185 4 C s 340 6.337963 13 C py 231 6.304814 9 C px 341 4.960999 13 C pz 311 4.934595 12 O s 123 4.818175 5 C px 177 4.420676 7 C px 98 -4.367036 4 C pz 125 4.111897 5 C pz Vector 77 Occ=0.000000D+00 E= 2.660660D-01 MO Center= 4.6D-01, -6.2D-01, -4.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 19.606207 4 C s 149 -19.215822 6 C s 232 11.764874 9 C py 231 10.801711 9 C px 150 10.426002 6 C px 178 -10.145670 7 C py 392 -8.087255 16 H s 382 7.087062 15 H s 124 6.572750 5 C py 339 -6.488830 13 C px Vector 78 Occ=0.000000D+00 E= 2.689032D-01 MO Center= -4.6D-01, -4.3D-01, -4.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -19.306549 6 C s 95 17.811077 4 C s 340 7.699165 13 C py 341 -7.348306 13 C pz 233 6.744279 9 C pz 98 6.057221 4 C pz 124 5.442452 5 C py 41 5.289526 2 N s 177 5.249951 7 C px 123 4.294999 5 C px Vector 79 Occ=0.000000D+00 E= 2.701112D-01 MO Center= 1.5D+00, -9.1D-01, -2.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.841382 4 C s 98 -7.728933 4 C pz 125 7.735218 5 C pz 179 6.411601 7 C pz 149 -6.153357 6 C s 341 6.033666 13 C pz 152 -5.998547 6 C pz 233 -5.720582 9 C pz 41 -4.195257 2 N s 257 -3.664321 10 N s Vector 80 Occ=0.000000D+00 E= 2.818421D-01 MO Center= 5.4D-01, -2.2D-01, 3.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -10.346064 6 C s 177 10.085301 7 C px 95 9.786984 4 C s 123 6.847224 5 C px 150 -6.357224 6 C px 96 -5.740733 4 C px 124 4.779005 5 C py 258 4.331400 10 N px 231 -4.202442 9 C px 42 3.659854 2 N px Vector 81 Occ=0.000000D+00 E= 2.889039D-01 MO Center= 1.1D+00, 1.9D-02, 5.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.493118 6 C s 150 6.993821 6 C px 177 -6.982581 7 C px 392 -6.695622 16 H s 41 6.288411 2 N s 95 -5.624463 4 C s 14 -3.838519 1 O s 203 3.347459 8 O s 284 3.307928 11 O s 178 -3.179138 7 C py Vector 82 Occ=0.000000D+00 E= 3.014449D-01 MO Center= -1.1D+00, -5.3D-01, -4.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 11.689153 13 C py 42 -10.606296 2 N px 68 -9.789001 3 O s 257 -8.480584 10 N s 284 7.626222 11 O s 14 6.856574 1 O s 258 6.628816 10 N px 96 6.235683 4 C px 43 5.803530 2 N py 41 5.767133 2 N s Vector 83 Occ=0.000000D+00 E= 3.065639D-01 MO Center= -4.6D-01, 1.4D-01, 3.1D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -77.584193 6 C s 95 72.521687 4 C s 178 -22.649443 7 C py 231 19.505488 9 C px 177 16.977032 7 C px 123 16.550177 5 C px 232 14.567352 9 C py 340 14.328633 13 C py 230 13.669206 9 C s 233 10.326582 9 C pz Vector 84 Occ=0.000000D+00 E= 3.162513D-01 MO Center= 6.2D-01, 3.4D-01, 2.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.153410 10 N s 232 -6.792559 9 C py 311 -5.674366 12 O s 124 -3.232030 5 C py 150 3.028922 6 C px 233 -3.043599 9 C pz 259 2.917593 10 N py 177 2.830971 7 C px 341 2.790098 13 C pz 392 -2.569904 16 H s Vector 85 Occ=0.000000D+00 E= 3.226133D-01 MO Center= 2.1D-01, 9.7D-03, -2.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 27.930675 6 C s 95 -21.268396 4 C s 231 -13.596509 9 C px 41 -9.912628 2 N s 257 -9.817813 10 N s 97 -7.789341 4 C py 96 -7.315441 4 C px 150 -6.346418 6 C px 340 -5.470478 13 C py 338 4.780566 13 C s Vector 86 Occ=0.000000D+00 E= 3.277206D-01 MO Center= 3.0D-01, -9.4D-01, -7.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 13.876499 2 N s 97 12.656376 4 C py 340 -8.040856 13 C py 232 7.827381 9 C py 14 -6.792834 1 O s 257 -5.657660 10 N s 124 -5.542980 5 C py 43 -5.234996 2 N py 231 -4.590006 9 C px 98 3.711212 4 C pz Vector 87 Occ=0.000000D+00 E= 3.295940D-01 MO Center= -6.1D-02, -4.0D-01, 5.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.061699 4 C s 149 -10.594189 6 C s 257 -7.424543 10 N s 41 -7.295670 2 N s 150 5.810011 6 C px 230 5.130186 9 C s 232 4.659696 9 C py 178 -4.255292 7 C py 392 -4.160913 16 H s 340 3.904408 13 C py Vector 88 Occ=0.000000D+00 E= 3.407395D-01 MO Center= 1.5D-01, 4.3D-02, -2.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 16.096197 6 C s 95 -14.465567 4 C s 97 -13.822183 4 C py 41 -13.317543 2 N s 257 13.362473 10 N s 232 -12.650530 9 C py 96 -6.156286 4 C px 311 -5.904631 12 O s 233 -5.717764 9 C pz 14 4.683724 1 O s Vector 89 Occ=0.000000D+00 E= 3.494344D-01 MO Center= -1.6D-01, -5.1D-01, -7.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 6.307461 6 C px 231 5.477593 9 C px 149 -5.407146 6 C s 95 4.555293 4 C s 124 -4.076720 5 C py 257 3.839474 10 N s 258 -3.313679 10 N px 96 3.296436 4 C px 392 -3.233554 16 H s 284 -3.123151 11 O s Vector 90 Occ=0.000000D+00 E= 3.546435D-01 MO Center= -3.3D-01, -6.5D-02, -4.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.492428 10 N s 340 -4.629746 13 C py 95 -3.789792 4 C s 149 3.586095 6 C s 41 -3.030434 2 N s 98 -1.718930 4 C pz 43 -1.504597 2 N py 124 -1.462949 5 C py 150 1.452952 6 C px 232 -1.450058 9 C py Vector 91 Occ=0.000000D+00 E= 3.608379D-01 MO Center= 2.2D-01, 2.6D-01, -5.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 27.048395 4 C s 149 -25.724147 6 C s 340 10.344164 13 C py 150 10.146047 6 C px 96 7.945384 4 C px 42 -6.716629 2 N px 97 6.630558 4 C py 231 6.326597 9 C px 178 -5.856445 7 C py 230 5.568281 9 C s Vector 92 Occ=0.000000D+00 E= 3.656629D-01 MO Center= -4.7D-01, 1.1D-01, -3.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 9.034855 2 N s 232 8.148340 9 C py 98 6.664887 4 C pz 97 6.074244 4 C py 149 -4.995132 6 C s 95 4.671806 4 C s 257 -4.455701 10 N s 259 -4.473530 10 N py 178 -4.238030 7 C py 150 3.764316 6 C px Vector 93 Occ=0.000000D+00 E= 3.726131D-01 MO Center= 7.4D-02, 8.9D-01, 5.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 14.713074 10 N s 232 -7.045115 9 C py 284 -5.798893 11 O s 231 5.553017 9 C px 41 5.121707 2 N s 178 4.762221 7 C py 179 4.035765 7 C pz 258 -3.772238 10 N px 233 -3.583313 9 C pz 172 -3.011132 7 C s Vector 94 Occ=0.000000D+00 E= 3.782288D-01 MO Center= 1.4D-01, 8.1D-02, -3.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 26.882562 6 C s 95 -21.779952 4 C s 177 -12.310625 7 C px 340 -8.903083 13 C py 123 -7.857522 5 C px 257 -7.566715 10 N s 178 7.528013 7 C py 258 -5.001894 10 N px 150 4.582187 6 C px 311 4.387380 12 O s Vector 95 Occ=0.000000D+00 E= 3.851465D-01 MO Center= 2.0D-01, 6.6D-01, 1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 11.527854 4 C s 149 -11.322285 6 C s 340 5.545269 13 C py 177 4.670833 7 C px 41 -3.532006 2 N s 150 3.534117 6 C px 311 -2.646749 12 O s 98 2.351492 4 C pz 260 2.229427 10 N pz 172 2.125600 7 C s Vector 96 Occ=0.000000D+00 E= 3.888123D-01 MO Center= 1.2D-01, 7.1D-01, 5.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 6.819592 13 C py 95 5.248911 4 C s 232 -4.353088 9 C py 341 -3.968642 13 C pz 177 3.840399 7 C px 231 -3.272574 9 C px 149 -3.108555 6 C s 339 2.793594 13 C px 150 2.715302 6 C px 233 2.576484 9 C pz Vector 97 Occ=0.000000D+00 E= 3.943810D-01 MO Center= 5.4D-01, -2.5D-01, 3.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 5.474833 13 C py 41 4.954815 2 N s 124 4.808622 5 C py 95 4.460702 4 C s 149 -4.219145 6 C s 382 4.002184 15 H s 150 3.370008 6 C px 178 -2.926289 7 C py 258 2.792905 10 N px 339 -2.779601 13 C px Vector 98 Occ=0.000000D+00 E= 3.995222D-01 MO Center= 4.0D-01, -3.9D-01, 3.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.708942 6 C s 124 5.273492 5 C py 150 4.719049 6 C px 382 4.688810 15 H s 123 -4.638181 5 C px 392 -3.688425 16 H s 179 3.613763 7 C pz 177 -2.696712 7 C px 95 -2.645891 4 C s 381 2.595053 15 H s Vector 99 Occ=0.000000D+00 E= 4.042729D-01 MO Center= 2.3D-01, 3.3D-01, 4.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 16.525185 6 C s 95 -14.239015 4 C s 257 -10.624845 10 N s 97 -6.824107 4 C py 177 -6.124390 7 C px 150 -5.501785 6 C px 98 -5.244293 4 C pz 231 -5.008123 9 C px 96 -4.415457 4 C px 233 -4.178040 9 C pz Vector 100 Occ=0.000000D+00 E= 4.097809D-01 MO Center= 3.7D-01, -2.7D-01, 1.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.806131 4 C s 340 12.135642 13 C py 149 -11.706467 6 C s 124 7.325677 5 C py 232 -6.974082 9 C py 177 6.633314 7 C px 150 6.576114 6 C px 151 -6.261606 6 C py 41 -5.084576 2 N s 97 -4.936417 4 C py Vector 101 Occ=0.000000D+00 E= 4.146188D-01 MO Center= -3.2D-02, 5.3D-01, 1.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -9.850637 6 C s 95 9.620304 4 C s 339 -6.113398 13 C px 150 -4.165736 6 C px 412 -4.085738 18 H s 340 4.028691 13 C py 124 3.973000 5 C py 257 -3.517314 10 N s 177 3.459474 7 C px 392 2.933026 16 H s Vector 102 Occ=0.000000D+00 E= 4.183134D-01 MO Center= 8.1D-02, -7.7D-01, -1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 10.720476 6 C px 231 9.959304 9 C px 257 6.407628 10 N s 392 -6.358214 16 H s 149 -5.897612 6 C s 338 -5.564494 13 C s 124 5.291651 5 C py 382 4.437743 15 H s 96 4.363439 4 C px 177 -3.987505 7 C px Vector 103 Occ=0.000000D+00 E= 4.261553D-01 MO Center= 1.3D-02, 2.7D-02, -1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 61.421378 4 C s 149 -59.868304 6 C s 178 -19.947615 7 C py 41 -18.816185 2 N s 232 18.476797 9 C py 231 15.114051 9 C px 230 14.324322 9 C s 177 12.489363 7 C px 123 10.259994 5 C px 150 7.516361 6 C px Vector 104 Occ=0.000000D+00 E= 4.316309D-01 MO Center= -5.2D-02, -4.8D-01, -3.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 11.207257 2 N px 123 8.529510 5 C px 68 7.742283 3 O s 96 -7.630635 4 C px 14 -6.883046 1 O s 43 -6.914723 2 N py 340 -5.344081 13 C py 178 -4.828560 7 C py 232 4.335725 9 C py 98 3.908266 4 C pz Vector 105 Occ=0.000000D+00 E= 4.336644D-01 MO Center= -3.8D-01, 9.9D-01, 5.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -20.493436 6 C s 95 19.348668 4 C s 231 11.472866 9 C px 258 -9.839707 10 N px 233 9.452252 9 C pz 260 -8.455159 10 N pz 150 8.166489 6 C px 311 7.521112 12 O s 284 -6.246460 11 O s 230 5.783811 9 C s Vector 106 Occ=0.000000D+00 E= 4.417899D-01 MO Center= 7.8D-02, -8.7D-01, -2.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 31.986938 6 C s 95 -27.362638 4 C s 177 -12.184941 7 C px 123 -11.210846 5 C px 178 8.390787 7 C py 150 7.236808 6 C px 340 -6.627858 13 C py 233 -6.122622 9 C pz 392 -6.013194 16 H s 231 -4.556962 9 C px Vector 107 Occ=0.000000D+00 E= 4.438090D-01 MO Center= 2.5D-01, -2.7D-01, -2.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 203 7.528273 8 O s 149 7.277232 6 C s 177 -7.072300 7 C px 98 -6.587142 4 C pz 150 5.895277 6 C px 95 -5.237138 4 C s 44 4.984127 2 N pz 259 4.651204 10 N py 392 -4.049640 16 H s 340 -3.890050 13 C py Vector 108 Occ=0.000000D+00 E= 4.473327D-01 MO Center= 4.7D-03, -4.1D-01, -2.4D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 3.956040 15 H s 124 3.876398 5 C py 179 3.502494 7 C pz 232 3.338246 9 C py 233 -3.285574 9 C pz 177 3.001593 7 C px 98 -2.910455 4 C pz 123 -2.804144 5 C px 260 2.797931 10 N pz 381 2.794637 15 H s Vector 109 Occ=0.000000D+00 E= 4.547234D-01 MO Center= -3.4D-01, 2.5D-01, -2.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.577640 6 C s 95 -8.986670 4 C s 340 7.298563 13 C py 233 -6.416818 9 C pz 232 -6.266025 9 C py 97 -6.098090 4 C py 257 -4.968129 10 N s 178 4.397899 7 C py 123 -3.930389 5 C px 231 -3.777093 9 C px Vector 110 Occ=0.000000D+00 E= 4.585348D-01 MO Center= 2.3D-01, -8.8D-02, 4.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 18.272851 6 C s 95 -13.419182 4 C s 124 -9.798117 5 C py 203 -8.558602 8 O s 340 -7.236448 13 C py 233 -7.102862 9 C pz 177 -6.437105 7 C px 178 5.303106 7 C py 382 -5.310249 15 H s 338 5.169072 13 C s Vector 111 Occ=0.000000D+00 E= 4.693303D-01 MO Center= -4.9D-01, 4.1D-01, -4.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 9.216127 13 C px 231 -7.065510 9 C px 179 5.977853 7 C pz 177 5.478265 7 C px 412 4.394311 18 H s 43 -4.338291 2 N py 259 -4.264566 10 N py 68 4.236821 3 O s 258 4.099882 10 N px 233 -3.929537 9 C pz Vector 112 Occ=0.000000D+00 E= 4.741265D-01 MO Center= -9.7D-02, -3.5D-02, 1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.535401 4 C s 149 -8.687004 6 C s 258 -6.680739 10 N px 150 6.382843 6 C px 96 6.143150 4 C px 42 -6.101113 2 N px 98 5.405068 4 C pz 123 -5.267556 5 C px 284 -5.186718 11 O s 151 -4.825720 6 C py Vector 113 Occ=0.000000D+00 E= 4.799539D-01 MO Center= -3.4D-01, 3.6D-01, 3.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 9.831343 9 C py 259 -8.399542 10 N py 340 -5.285262 13 C py 338 -4.987803 13 C s 311 4.369226 12 O s 177 -4.196389 7 C px 43 3.964122 2 N py 233 3.682237 9 C pz 339 -3.577504 13 C px 178 -3.513387 7 C py Vector 114 Occ=0.000000D+00 E= 4.853671D-01 MO Center= -2.6D-01, 5.8D-01, -6.5D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -56.574400 6 C s 95 52.721745 4 C s 231 22.269534 9 C px 178 -17.590593 7 C py 340 13.660434 13 C py 150 11.673097 6 C px 230 10.017563 9 C s 232 8.960141 9 C py 338 -8.682400 13 C s 123 8.562282 5 C px Vector 115 Occ=0.000000D+00 E= 4.863942D-01 MO Center= 1.7D-01, 6.9D-01, 2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 22.323419 6 C s 95 -19.193924 4 C s 231 -10.307861 9 C px 340 -8.016056 13 C py 96 -7.135010 4 C px 203 6.951938 8 O s 124 -6.829166 5 C py 42 6.386672 2 N px 177 -5.741881 7 C px 338 5.506057 13 C s Vector 116 Occ=0.000000D+00 E= 4.932914D-01 MO Center= -1.6D-01, 8.1D-02, -2.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 12.398289 6 C s 95 -9.561282 4 C s 203 6.293159 8 O s 124 -4.655639 5 C py 401 -4.522010 17 H s 340 -4.343635 13 C py 341 -4.275457 13 C pz 42 -4.072760 2 N px 177 -4.081533 7 C px 98 4.031015 4 C pz Vector 117 Occ=0.000000D+00 E= 5.048404D-01 MO Center= -2.4D-01, -2.8D-01, -6.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.355075 2 N py 421 -5.691212 19 H s 14 5.209250 1 O s 149 -5.164646 6 C s 340 5.177285 13 C py 95 5.070996 4 C s 260 4.498812 10 N pz 365 4.140819 14 O s 97 -3.423429 4 C py 367 3.383151 14 O py Vector 118 Occ=0.000000D+00 E= 5.116126D-01 MO Center= -3.7D-01, -7.8D-01, -5.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -26.704415 6 C s 95 24.984883 4 C s 97 10.533912 4 C py 232 10.211011 9 C py 177 10.116911 7 C px 43 -9.312032 2 N py 14 -6.458418 1 O s 178 -5.919712 7 C py 123 5.729956 5 C px 124 5.533161 5 C py Vector 119 Occ=0.000000D+00 E= 5.166184D-01 MO Center= 1.0D-01, -9.5D-03, -7.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.946001 4 C s 149 -11.004457 6 C s 340 10.999291 13 C py 177 7.069809 7 C px 41 -5.860346 2 N s 124 5.859854 5 C py 97 -5.586741 4 C py 203 -5.365328 8 O s 96 -4.928699 4 C px 68 4.662017 3 O s Vector 120 Occ=0.000000D+00 E= 5.326311D-01 MO Center= 2.7D-01, 1.1D+00, 6.9D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 25.743359 4 C s 149 -23.409799 6 C s 232 14.967625 9 C py 257 -14.727755 10 N s 178 -10.169809 7 C py 259 -8.219613 10 N py 233 7.601594 9 C pz 230 7.316364 9 C s 311 7.111132 12 O s 341 -6.757368 13 C pz Vector 121 Occ=0.000000D+00 E= 5.438588D-01 MO Center= 2.6D-01, 2.4D-01, 3.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.105598 4 C s 149 -13.651660 6 C s 257 -12.583602 10 N s 41 8.137843 2 N s 340 6.555968 13 C py 284 6.518827 11 O s 68 -6.008037 3 O s 232 5.539394 9 C py 258 5.511482 10 N px 311 4.970826 12 O s Vector 122 Occ=0.000000D+00 E= 5.461646D-01 MO Center= -3.3D-01, -8.6D-01, -8.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -43.426970 6 C s 95 40.393182 4 C s 231 11.271052 9 C px 178 -11.034774 7 C py 177 10.965122 7 C px 232 9.544015 9 C py 123 8.305700 5 C px 341 8.212896 13 C pz 365 7.523852 14 O s 96 7.080143 4 C px Vector 123 Occ=0.000000D+00 E= 5.545661D-01 MO Center= -6.6D-01, -3.7D-01, -2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 22.780109 2 N s 95 -12.865527 4 C s 149 11.042592 6 C s 257 11.018465 10 N s 14 -9.521396 1 O s 68 -8.842874 3 O s 284 -7.024297 11 O s 311 -5.287172 12 O s 232 -4.582296 9 C py 178 4.379032 7 C py Vector 124 Occ=0.000000D+00 E= 5.582772D-01 MO Center= -1.1D+00, -3.2D-02, -4.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 16.828777 10 N s 41 12.711907 2 N s 232 -10.446399 9 C py 95 -8.141538 4 C s 178 7.416659 7 C py 339 7.191039 13 C px 97 6.610694 4 C py 284 -6.403186 11 O s 68 -5.756539 3 O s 42 -5.241229 2 N px Vector 125 Occ=0.000000D+00 E= 5.731439D-01 MO Center= -4.0D-01, 1.1D+00, -6.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 -15.545509 14 O s 149 14.567778 6 C s 257 -12.727108 10 N s 95 -11.401478 4 C s 231 -8.891711 9 C px 421 8.218774 19 H s 258 6.125495 10 N px 284 5.875620 11 O s 338 5.315016 13 C s 341 -5.195105 13 C pz Vector 126 Occ=0.000000D+00 E= 5.805440D-01 MO Center= -3.4D-01, 3.5D-01, -4.0D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 28.076412 10 N s 41 -17.313121 2 N s 232 -13.612539 9 C py 284 -11.811923 11 O s 311 -11.384778 12 O s 14 9.792829 1 O s 97 -9.611026 4 C py 259 6.069501 10 N py 43 5.136080 2 N py 421 4.457148 19 H s Vector 127 Occ=0.000000D+00 E= 5.992650D-01 MO Center= 3.1D-01, -2.7D-01, 1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -39.044281 6 C s 95 35.880501 4 C s 41 -17.053694 2 N s 178 -11.200980 7 C py 231 10.012699 9 C px 232 9.859178 9 C py 68 8.371622 3 O s 230 7.750787 9 C s 177 7.630073 7 C px 311 7.229138 12 O s Vector 128 Occ=0.000000D+00 E= 6.210767D-01 MO Center= 1.1D+00, -1.6D-01, 2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 9.651392 6 C s 95 -7.869331 4 C s 284 7.733875 11 O s 311 -5.787103 12 O s 14 4.925455 1 O s 43 4.817615 2 N py 68 -4.719663 3 O s 340 4.699513 13 C py 232 -4.524419 9 C py 97 -4.406261 4 C py Vector 129 Occ=0.000000D+00 E= 6.385087D-01 MO Center= 6.2D-01, -3.2D-01, 3.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.390806 3 O s 311 -11.083343 12 O s 149 -10.702988 6 C s 42 9.641054 2 N px 257 8.787855 10 N s 14 -7.763647 1 O s 95 7.552272 4 C s 177 7.581824 7 C px 258 7.576012 10 N px 150 -6.803642 6 C px Vector 130 Occ=0.000000D+00 E= 6.440931D-01 MO Center= 5.4D-01, 2.0D-01, 2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 13.471751 12 O s 68 -10.869342 3 O s 284 -10.018060 11 O s 41 8.604950 2 N s 258 -7.200081 10 N px 260 -6.477213 10 N pz 42 -6.205765 2 N px 259 -5.519597 10 N py 97 4.817253 4 C py 124 -4.718755 5 C py Vector 131 Occ=0.000000D+00 E= 6.485508D-01 MO Center= 5.9D-01, -4.0D-01, 1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 10.079158 6 C px 68 8.684335 3 O s 311 8.159393 12 O s 258 -7.803510 10 N px 284 -7.522754 11 O s 340 -7.234371 13 C py 14 -7.179113 1 O s 43 -6.898504 2 N py 42 6.666177 2 N px 392 -6.400355 16 H s Vector 132 Occ=0.000000D+00 E= 6.634253D-01 MO Center= 5.2D-01, 2.3D-01, -2.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 7.425515 13 C py 257 5.648105 10 N s 95 5.421761 4 C s 311 -5.429771 12 O s 149 -5.331444 6 C s 150 5.047142 6 C px 68 -4.742571 3 O s 42 -4.683254 2 N px 41 3.888646 2 N s 124 3.508658 5 C py Vector 133 Occ=0.000000D+00 E= 6.762248D-01 MO Center= 6.4D-01, -1.2D-01, 7.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 8.553664 11 O s 340 -5.976882 13 C py 257 -5.877884 10 N s 97 5.530891 4 C py 232 5.146867 9 C py 150 4.482979 6 C px 14 -3.926316 1 O s 43 -3.780293 2 N py 178 -3.643854 7 C py 392 -3.413362 16 H s Vector 134 Occ=0.000000D+00 E= 6.830240D-01 MO Center= -1.4D-01, -3.2D-01, 1.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -22.428915 6 C s 95 21.539492 4 C s 14 15.469030 1 O s 311 -13.749089 12 O s 68 -13.565177 3 O s 42 -11.853521 2 N px 340 11.829471 13 C py 284 11.647565 11 O s 258 9.341022 10 N px 43 8.341773 2 N py Vector 135 Occ=0.000000D+00 E= 6.879534D-01 MO Center= 4.9D-01, -2.7D-01, -1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 16.701253 6 C s 95 -14.881014 4 C s 14 11.589154 1 O s 68 -9.857225 3 O s 42 -8.058095 2 N px 43 7.289093 2 N py 178 7.003708 7 C py 123 -6.081939 5 C px 284 -6.053872 11 O s 232 -5.461710 9 C py Vector 136 Occ=0.000000D+00 E= 6.955412D-01 MO Center= 4.4D-01, -5.9D-01, -4.4D-03, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 23.104010 6 C s 95 -20.677435 4 C s 14 7.955316 1 O s 97 -7.703985 4 C py 123 -6.619375 5 C px 178 6.309788 7 C py 177 -6.060712 7 C px 41 -5.417638 2 N s 232 -5.335902 9 C py 43 4.654215 2 N py Vector 137 Occ=0.000000D+00 E= 7.001899D-01 MO Center= 1.1D+00, -6.3D-01, 9.1D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 14.568413 6 C s 95 -12.823639 4 C s 41 -9.594870 2 N s 97 -7.333921 4 C py 232 -7.097403 9 C py 14 5.700870 1 O s 178 4.588952 7 C py 98 -4.562768 4 C pz 96 -4.219577 4 C px 257 3.925892 10 N s Vector 138 Occ=0.000000D+00 E= 7.123647D-01 MO Center= 3.6D-01, 5.8D-01, 3.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.135729 2 N s 149 -6.072342 6 C s 257 5.823037 10 N s 95 4.868316 4 C s 336 4.044867 13 C py 177 3.633077 7 C px 284 -3.579059 11 O s 68 -3.101569 3 O s 97 2.931307 4 C py 340 2.846571 13 C py Vector 139 Occ=0.000000D+00 E= 7.191674D-01 MO Center= 4.1D-01, -6.5D-01, 1.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 6.331154 2 N s 340 -6.040963 13 C py 14 -5.293553 1 O s 95 -5.125563 4 C s 43 -4.489406 2 N py 311 4.365400 12 O s 97 4.333430 4 C py 258 -3.889236 10 N px 177 -3.200359 7 C px 42 3.014948 2 N px Vector 140 Occ=0.000000D+00 E= 7.253625D-01 MO Center= 1.1D+00, 3.7D-01, 4.5D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 231 6.544163 9 C px 149 -5.464409 6 C s 118 -5.368027 5 C s 178 -3.776847 7 C py 258 -3.785431 10 N px 150 3.659003 6 C px 41 3.579634 2 N s 95 3.579767 4 C s 96 3.519206 4 C px 147 -3.463683 6 C py Vector 141 Occ=0.000000D+00 E= 7.465865D-01 MO Center= 1.9D-01, -1.2D-01, 1.3D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 19.688467 4 C s 149 -18.724351 6 C s 257 -9.047142 10 N s 340 8.575562 13 C py 177 7.429674 7 C px 284 6.036741 11 O s 178 -4.796099 7 C py 258 4.589595 10 N px 230 4.176210 9 C s 336 3.830863 13 C py Vector 142 Occ=0.000000D+00 E= 7.509850D-01 MO Center= 1.0D+00, -3.3D-01, 1.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.943406 4 C s 149 -6.765810 6 C s 14 4.823346 1 O s 124 4.154005 5 C py 172 -3.748878 7 C s 42 -3.420150 2 N px 91 3.373990 4 C s 147 3.129881 6 C py 43 2.967070 2 N py 232 2.925508 9 C py Vector 143 Occ=0.000000D+00 E= 7.614243D-01 MO Center= 6.1D-02, -4.7D-02, 3.9D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.447265 4 C s 149 -12.826418 6 C s 340 8.323716 13 C py 68 -6.486672 3 O s 42 -5.569542 2 N px 14 5.424323 1 O s 150 4.358074 6 C px 231 3.681239 9 C px 339 -3.585944 13 C px 43 3.508118 2 N py Vector 144 Occ=0.000000D+00 E= 7.771583D-01 MO Center= 8.2D-02, -6.0D-02, -2.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.281284 4 C s 149 -15.743856 6 C s 284 8.697297 11 O s 177 8.280749 7 C px 311 -7.067669 12 O s 41 -6.966247 2 N s 340 6.777197 13 C py 258 6.656491 10 N px 260 5.488150 10 N pz 123 5.053058 5 C px Vector 145 Occ=0.000000D+00 E= 7.900909D-01 MO Center= -1.6D-01, -1.4D-01, 1.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.989350 6 C s 411 -5.581693 18 H s 95 -5.495488 4 C s 233 -4.101881 9 C pz 97 4.007035 4 C py 177 -3.886727 7 C px 232 -3.852428 9 C py 257 3.673949 10 N s 339 -3.632718 13 C px 123 -3.496635 5 C px Vector 146 Occ=0.000000D+00 E= 7.964781D-01 MO Center= -1.9D-01, 2.1D-01, -1.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -5.369157 10 N s 149 5.218536 6 C s 233 -4.583757 9 C pz 260 4.099149 10 N pz 259 3.948380 10 N py 338 3.869061 13 C s 95 -3.667857 4 C s 341 3.506651 13 C pz 172 3.348315 7 C s 228 3.250981 9 C py Vector 147 Occ=0.000000D+00 E= 8.035892D-01 MO Center= 4.8D-01, -6.6D-01, 2.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.674512 10 N s 41 6.199642 2 N s 227 4.542811 9 C px 232 -3.515629 9 C py 411 -3.111158 18 H s 172 -2.968938 7 C s 173 2.967232 7 C px 233 -2.927634 9 C pz 93 2.910058 4 C py 68 -2.797462 3 O s Vector 148 Occ=0.000000D+00 E= 8.095332D-01 MO Center= 8.4D-01, -8.2D-01, -9.3D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.003164 2 N s 97 6.633494 4 C py 340 -5.867867 13 C py 124 -5.198627 5 C py 14 -4.088431 1 O s 381 -3.664868 15 H s 150 -3.457671 6 C px 232 3.450687 9 C py 95 -3.412256 4 C s 119 3.406571 5 C px Vector 149 Occ=0.000000D+00 E= 8.267010D-01 MO Center= 4.0D-01, -5.1D-01, 2.6D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 5.690555 5 C py 257 -4.769840 10 N s 381 4.598862 15 H s 120 3.874696 5 C py 41 -3.542461 2 N s 334 3.461963 13 C s 365 3.440123 14 O s 123 -3.211475 5 C px 382 3.156782 15 H s 339 -3.015156 13 C px Vector 150 Occ=0.000000D+00 E= 8.323678D-01 MO Center= 1.3D-01, -1.9D-01, -3.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 4.917982 10 N s 95 -4.229111 4 C s 150 -3.257490 6 C px 227 3.236501 9 C px 334 3.227355 13 C s 124 -2.999320 5 C py 381 -2.983995 15 H s 149 2.905803 6 C s 120 -2.881022 5 C py 173 2.512528 7 C px Vector 151 Occ=0.000000D+00 E= 8.460254D-01 MO Center= 8.2D-01, -3.4D-01, -5.2D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 8.245575 6 C px 95 7.366952 4 C s 145 -5.995980 6 C s 149 -5.926317 6 C s 93 -4.737663 4 C py 146 4.698945 6 C px 42 -4.602098 2 N px 41 -4.567011 2 N s 392 -4.430451 16 H s 123 -4.406914 5 C px Vector 152 Occ=0.000000D+00 E= 8.546250D-01 MO Center= 1.7D+00, 3.7D-01, 5.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 11.214331 6 C px 95 9.056834 4 C s 231 8.357618 9 C px 149 -7.517764 6 C s 392 -5.136684 16 H s 391 -4.768585 16 H s 96 4.010044 4 C px 258 -3.854862 10 N px 118 3.806598 5 C s 177 -3.549245 7 C px Vector 153 Occ=0.000000D+00 E= 8.783957D-01 MO Center= 1.2D+00, 6.9D-01, 6.7D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.813590 10 N s 95 -5.648511 4 C s 149 4.525676 6 C s 145 -4.410536 6 C s 150 -4.230791 6 C px 97 -3.394099 4 C py 124 2.867142 5 C py 259 -2.727037 10 N py 258 2.648971 10 N px 231 -2.356395 9 C px Vector 154 Occ=0.000000D+00 E= 8.872573D-01 MO Center= 5.4D-01, 2.9D-01, 9.3D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 -4.682217 9 C px 173 -4.617212 7 C px 41 4.264645 2 N s 365 -4.244184 14 O s 229 -3.656017 9 C pz 145 3.635330 6 C s 336 -3.024522 13 C py 68 -2.576922 3 O s 335 -2.261628 13 C px 421 2.182878 19 H s Vector 155 Occ=0.000000D+00 E= 8.997927D-01 MO Center= 1.4D+00, -7.9D-01, 2.5D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.811680 6 C s 119 -4.984050 5 C px 147 -4.423025 6 C py 124 -3.959976 5 C py 150 3.692357 6 C px 284 -3.425571 11 O s 391 -2.846581 16 H s 258 -2.756610 10 N px 118 -2.601147 5 C s 92 -2.584913 4 C px Vector 156 Occ=0.000000D+00 E= 9.076982D-01 MO Center= 1.0D+00, -3.5D-01, 1.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.568447 6 C s 95 -9.352170 4 C s 227 -7.993941 9 C px 118 7.772427 5 C s 257 -7.633299 10 N s 173 -6.178540 7 C px 177 -6.014593 7 C px 147 5.803671 6 C py 91 -5.201386 4 C s 336 -4.576856 13 C py Vector 157 Occ=0.000000D+00 E= 9.317818D-01 MO Center= 7.5D-01, 5.7D-01, 4.7D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 13.318488 10 N s 226 -8.593097 9 C s 232 -6.193732 9 C py 118 4.197795 5 C s 311 -4.168765 12 O s 172 -3.532240 7 C s 231 3.376828 9 C px 145 3.308815 6 C s 336 2.835472 13 C py 174 2.653314 7 C py Vector 158 Occ=0.000000D+00 E= 9.351204D-01 MO Center= 1.1D+00, -3.1D-01, 8.4D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -18.083582 6 C s 95 17.073517 4 C s 118 10.050272 5 C s 150 6.786936 6 C px 92 -6.592185 4 C px 231 5.994457 9 C px 172 -5.216425 7 C s 334 -4.467354 13 C s 178 -4.442555 7 C py 336 4.054168 13 C py Vector 159 Occ=0.000000D+00 E= 9.447592D-01 MO Center= -1.5D-01, -3.6D-01, -5.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -11.743784 6 C s 95 11.583458 4 C s 41 -10.322147 2 N s 92 -6.937969 4 C px 118 6.954337 5 C s 91 6.444131 4 C s 336 5.030559 13 C py 145 -4.937421 6 C s 43 -4.511677 2 N py 37 -3.820302 2 N s Vector 160 Occ=0.000000D+00 E= 9.666208D-01 MO Center= 9.3D-01, 1.0D-01, 4.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.942117 4 C s 149 -8.324357 6 C s 91 7.546339 4 C s 41 -6.905073 2 N s 172 5.682567 7 C s 203 -5.567887 8 O s 177 5.490613 7 C px 119 3.391761 5 C px 228 -3.352584 9 C py 43 -2.738392 2 N py Vector 161 Occ=0.000000D+00 E= 9.746371D-01 MO Center= 3.4D-01, -1.2D+00, -3.0D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.589282 2 N s 91 -8.258284 4 C s 93 6.844586 4 C py 119 -4.792559 5 C px 97 4.335424 4 C py 334 -4.265622 13 C s 92 -4.151209 4 C px 118 4.011658 5 C s 120 -3.129051 5 C py 258 -3.127659 10 N px Vector 162 Occ=0.000000D+00 E= 9.832594D-01 MO Center= 3.5D-01, 1.4D-01, 1.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 12.678105 9 C s 95 7.785465 4 C s 149 -6.810394 6 C s 172 -5.451338 7 C s 173 5.319996 7 C px 257 -5.262343 10 N s 91 4.879303 4 C s 232 4.503431 9 C py 93 4.221896 4 C py 118 -3.820227 5 C s Vector 163 Occ=0.000000D+00 E= 9.931713D-01 MO Center= 1.3D+00, 1.3D-01, 2.8D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 173 -10.257009 7 C px 95 9.744335 4 C s 149 -8.921034 6 C s 147 7.411611 6 C py 91 6.718113 4 C s 203 6.509213 8 O s 172 -5.984867 7 C s 145 5.922816 6 C s 119 5.840852 5 C px 93 -5.564147 4 C py Vector 164 Occ=0.000000D+00 E= 1.004421D+00 MO Center= 3.0D-02, 6.9D-01, 2.6D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -8.268682 6 C s 118 7.841446 5 C s 228 7.746137 9 C py 174 -6.172434 7 C py 149 -5.071285 6 C s 334 4.953309 13 C s 95 4.766030 4 C s 92 -4.632967 4 C px 229 3.586411 9 C pz 337 3.240557 13 C pz Vector 165 Occ=0.000000D+00 E= 1.011897D+00 MO Center= 7.2D-02, -5.7D-03, -3.0D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.226291 13 C s 118 -4.730353 5 C s 232 4.677719 9 C py 92 4.470854 4 C px 93 -4.091023 4 C py 257 -4.058296 10 N s 226 -3.519547 9 C s 365 3.279504 14 O s 336 -3.249070 13 C py 41 -3.221150 2 N s Vector 166 Occ=0.000000D+00 E= 1.020325D+00 MO Center= -3.4D-01, -1.3D+00, -5.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -16.270181 6 C s 95 15.523758 4 C s 41 -5.651646 2 N s 91 5.384064 4 C s 177 4.451500 7 C px 178 -4.348811 7 C py 123 4.069864 5 C px 231 3.665302 9 C px 93 -3.635454 4 C py 98 -3.475441 4 C pz Vector 167 Occ=0.000000D+00 E= 1.025954D+00 MO Center= -3.1D-01, -2.0D-01, 7.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 21.870390 6 C s 95 -18.990631 4 C s 231 -6.661146 9 C px 177 -6.472533 7 C px 257 -5.879676 10 N s 178 4.053038 7 C py 203 3.504016 8 O s 338 3.510374 13 C s 123 -3.422706 5 C px 174 -3.336575 7 C py Vector 168 Occ=0.000000D+00 E= 1.029663D+00 MO Center= -1.9D-02, 1.1D+00, 3.6D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.582832 6 C s 257 -6.294538 10 N s 203 5.563427 8 O s 95 -5.343838 4 C s 174 -5.152215 7 C py 177 -4.390611 7 C px 232 4.339519 9 C py 340 -4.310446 13 C py 92 -3.086818 4 C px 145 -2.834224 6 C s Vector 169 Occ=0.000000D+00 E= 1.054808D+00 MO Center= 6.7D-02, 5.2D-01, -2.4D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.562032 7 C s 203 -6.649572 8 O s 174 5.378631 7 C py 227 -4.228151 9 C px 95 3.925612 4 C s 229 -2.735366 9 C pz 118 2.406191 5 C s 175 2.271355 7 C pz 149 -2.254019 6 C s 228 -2.111430 9 C py Vector 170 Occ=0.000000D+00 E= 1.070046D+00 MO Center= -1.9D-01, -9.7D-01, -1.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.420163 2 N s 226 7.531896 9 C s 149 7.126185 6 C s 95 -7.024575 4 C s 172 -6.260791 7 C s 68 -4.240656 3 O s 145 3.435523 6 C s 173 3.341183 7 C px 340 2.940584 13 C py 146 -2.783941 6 C px Vector 171 Occ=0.000000D+00 E= 1.090395D+00 MO Center= 2.2D-01, 8.3D-01, 3.1D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.103517 10 N s 226 6.801867 9 C s 95 -3.851434 4 C s 365 -3.861966 14 O s 149 3.575239 6 C s 334 -3.131327 13 C s 145 3.023794 6 C s 311 -2.980322 12 O s 172 -2.766421 7 C s 118 -2.644144 5 C s Vector 172 Occ=0.000000D+00 E= 1.097495D+00 MO Center= 5.4D-01, -4.2D-01, 2.7D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.673817 4 C s 149 -11.385253 6 C s 91 -8.661917 4 C s 334 7.907346 13 C s 41 -7.334468 2 N s 178 -4.905063 7 C py 93 -4.030365 4 C py 120 3.980304 5 C py 230 3.786599 9 C s 231 3.607279 9 C px Vector 173 Occ=0.000000D+00 E= 1.115457D+00 MO Center= 5.8D-01, 8.3D-01, 4.0D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.285793 6 C s 118 -7.656517 5 C s 257 6.866355 10 N s 174 6.673788 7 C py 173 -6.239642 7 C px 91 5.441326 4 C s 227 -5.035013 9 C px 340 -4.612963 13 C py 284 -4.487611 11 O s 334 -4.365539 13 C s Vector 174 Occ=0.000000D+00 E= 1.125912D+00 MO Center= 4.6D-01, -1.4D-01, 1.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.974382 5 C s 91 -7.739353 4 C s 145 -6.062303 6 C s 149 -4.865841 6 C s 119 -4.488882 5 C px 95 4.465813 4 C s 146 4.218459 6 C px 172 4.098453 7 C s 92 -3.792622 4 C px 340 2.694085 13 C py Vector 175 Occ=0.000000D+00 E= 1.140906D+00 MO Center= 6.6D-01, -3.2D-01, 2.4D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 12.230919 6 C s 172 -11.266699 7 C s 226 9.453972 9 C s 91 7.649087 4 C s 334 -7.314965 13 C s 118 -7.049091 5 C s 146 -7.057212 6 C px 95 7.009381 4 C s 149 -6.754967 6 C s 174 6.733630 7 C py Vector 176 Occ=0.000000D+00 E= 1.154957D+00 MO Center= 2.5D-01, 6.1D-01, 9.9D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -16.101702 6 C s 95 15.235741 4 C s 172 -13.391937 7 C s 226 10.533279 9 C s 227 6.649476 9 C px 173 6.448682 7 C px 91 5.983912 4 C s 118 -5.626392 5 C s 178 -5.649443 7 C py 340 4.608880 13 C py Vector 177 Occ=0.000000D+00 E= 1.161321D+00 MO Center= 2.7D-02, -1.5D-01, -1.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.961142 13 C s 227 5.931230 9 C px 118 4.863334 5 C s 172 -4.015335 7 C s 91 -3.804605 4 C s 174 -3.756545 7 C py 229 3.702423 9 C pz 145 -3.505992 6 C s 336 3.184437 13 C py 119 -3.050829 5 C px Vector 178 Occ=0.000000D+00 E= 1.191227D+00 MO Center= -3.2D-01, 4.9D-01, 4.5D-04, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 12.177671 9 C s 172 -9.224624 7 C s 334 -5.677443 13 C s 95 -5.629138 4 C s 149 4.524667 6 C s 91 4.292182 4 C s 173 4.280674 7 C px 335 -4.302069 13 C px 227 4.007426 9 C px 177 -3.019240 7 C px Vector 179 Occ=0.000000D+00 E= 1.205827D+00 MO Center= -3.4D-03, -3.0D-01, -1.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.769862 6 C s 311 -3.695860 12 O s 149 -3.595379 6 C s 95 3.569812 4 C s 172 -3.092266 7 C s 336 2.958016 13 C py 91 2.768868 4 C s 257 2.774687 10 N s 177 2.513598 7 C px 118 -2.333984 5 C s Vector 180 Occ=0.000000D+00 E= 1.212668D+00 MO Center= 2.1D-01, 7.1D-02, 1.6D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 13.199625 5 C s 145 -13.194204 6 C s 120 5.558771 5 C py 146 5.178891 6 C px 91 -4.511445 4 C s 92 -4.128368 4 C px 41 -4.018014 2 N s 172 3.829002 7 C s 174 -3.746123 7 C py 336 3.237104 13 C py Vector 181 Occ=0.000000D+00 E= 1.224582D+00 MO Center= -6.8D-01, -3.0D-01, -7.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.157855 5 C s 37 4.052842 2 N s 91 -3.518888 4 C s 311 2.855656 12 O s 253 -2.742407 10 N s 340 -2.284479 13 C py 177 -2.177126 7 C px 257 -2.107575 10 N s 124 -1.986253 5 C py 178 -1.800632 7 C py Vector 182 Occ=0.000000D+00 E= 1.228368D+00 MO Center= -1.9D-01, -1.1D+00, -2.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -18.106337 6 C s 95 17.089093 4 C s 91 -7.378636 4 C s 118 7.404836 5 C s 41 -6.579656 2 N s 145 -5.248386 6 C s 226 5.202000 9 C s 231 4.661350 9 C px 178 -4.622183 7 C py 177 4.585509 7 C px Vector 183 Occ=0.000000D+00 E= 1.236297D+00 MO Center= -2.1D-01, 5.1D-01, 2.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.606988 7 C s 149 4.944676 6 C s 95 -4.848232 4 C s 145 -4.021745 6 C s 118 3.993682 5 C s 226 -3.839799 9 C s 334 -2.914677 13 C s 340 -2.814123 13 C py 311 2.436291 12 O s 146 2.309541 6 C px Vector 184 Occ=0.000000D+00 E= 1.242849D+00 MO Center= 2.8D-01, 5.0D-01, 4.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 3.958165 12 O s 334 -3.689818 13 C s 91 3.557442 4 C s 93 2.923535 4 C py 172 2.774586 7 C s 203 -2.657033 8 O s 14 2.490689 1 O s 179 2.492287 7 C pz 227 2.457638 9 C px 255 -2.370653 10 N py Vector 185 Occ=0.000000D+00 E= 1.253811D+00 MO Center= 6.9D-01, 2.1D-01, 3.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 12.977227 6 C s 95 -11.410335 4 C s 145 -11.078094 6 C s 172 9.090511 7 C s 91 -8.861120 4 C s 118 7.325708 5 C s 178 6.674311 7 C py 334 6.171998 13 C s 232 -4.019647 9 C py 146 3.807313 6 C px Vector 186 Occ=0.000000D+00 E= 1.254525D+00 MO Center= -3.0D-01, -7.0D-01, -2.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.118231 5 C s 232 4.606722 9 C py 95 4.381166 4 C s 257 -4.233946 10 N s 149 -4.099991 6 C s 91 -3.889941 4 C s 178 -3.494292 7 C py 172 -3.281103 7 C s 145 -2.770338 6 C s 203 2.779226 8 O s Vector 187 Occ=0.000000D+00 E= 1.258099D+00 MO Center= -1.8D-01, -6.7D-01, -3.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 10.671841 5 C s 91 -8.158846 4 C s 145 -6.775755 6 C s 149 -6.460631 6 C s 95 5.797640 4 C s 232 4.298069 9 C py 365 3.883653 14 O s 92 -3.488490 4 C px 146 3.331194 6 C px 340 -3.346831 13 C py Vector 188 Occ=0.000000D+00 E= 1.264520D+00 MO Center= -5.3D-01, -6.3D-01, -5.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -6.274202 9 C s 149 5.727242 6 C s 173 -4.870166 7 C px 95 -4.795078 4 C s 227 -4.220822 9 C px 177 -3.710170 7 C px 172 3.587708 7 C s 92 3.475838 4 C px 257 -3.014679 10 N s 68 2.777174 3 O s Vector 189 Occ=0.000000D+00 E= 1.276178D+00 MO Center= 5.6D-01, 6.8D-01, 2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.592181 6 C s 95 -10.216295 4 C s 145 -8.172926 6 C s 118 4.240155 5 C s 334 4.153569 13 C s 119 3.746781 5 C px 177 -3.742070 7 C px 231 -3.694037 9 C px 174 -3.540988 7 C py 203 3.514852 8 O s Vector 190 Occ=0.000000D+00 E= 1.278816D+00 MO Center= 9.2D-01, 4.4D-01, 5.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.378565 6 C s 95 -9.827455 4 C s 145 7.390359 6 C s 91 -5.790264 4 C s 14 -5.755840 1 O s 231 -4.557051 9 C px 119 -4.414061 5 C px 179 4.257405 7 C pz 178 4.099099 7 C py 233 -3.931626 9 C pz Vector 191 Occ=0.000000D+00 E= 1.288058D+00 MO Center= -1.8D-01, -1.9D-01, -3.5D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -20.759555 6 C s 95 20.390534 4 C s 145 8.841130 6 C s 340 6.277172 13 C py 178 -5.907733 7 C py 284 4.899220 11 O s 231 4.712333 9 C px 177 4.620733 7 C px 257 -4.594757 10 N s 91 -4.540620 4 C s Vector 192 Occ=0.000000D+00 E= 1.308227D+00 MO Center= -5.0D-01, 2.7D-01, -1.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 12.363764 6 C s 95 -11.192729 4 C s 226 6.483784 9 C s 172 -5.908970 7 C s 284 5.406575 11 O s 173 4.624945 7 C px 231 -3.999195 9 C px 340 -3.875656 13 C py 93 -3.824128 4 C py 227 3.644736 9 C px Vector 193 Occ=0.000000D+00 E= 1.310526D+00 MO Center= -5.0D-01, -4.0D-01, -3.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.981378 6 C s 257 6.977338 10 N s 118 -6.278907 5 C s 172 -6.176205 7 C s 120 -4.367064 5 C py 146 -3.646303 6 C px 284 -3.565333 11 O s 14 3.322089 1 O s 93 3.317278 4 C py 91 3.277793 4 C s Vector 194 Occ=0.000000D+00 E= 1.312226D+00 MO Center= -4.1D-01, -1.7D-01, -3.2D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.621532 4 C s 118 10.093414 5 C s 149 -9.739172 6 C s 172 9.500084 7 C s 226 -8.565903 9 C s 91 -6.306438 4 C s 227 -6.286446 9 C px 173 -6.065343 7 C px 68 -5.584450 3 O s 145 -4.785693 6 C s Vector 195 Occ=0.000000D+00 E= 1.328111D+00 MO Center= 2.8D-02, 8.6D-01, 1.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 9.833202 12 O s 284 -8.357343 11 O s 334 7.300567 13 C s 172 -6.237460 7 C s 365 -6.003649 14 O s 258 -5.767018 10 N px 254 -4.791759 10 N px 256 -4.353450 10 N pz 260 -4.346613 10 N pz 227 4.220046 9 C px Vector 196 Occ=0.000000D+00 E= 1.331269D+00 MO Center= -1.6D-01, -8.1D-02, -7.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -19.415194 6 C s 95 18.208500 4 C s 257 -6.018959 10 N s 178 -5.421691 7 C py 311 5.298040 12 O s 232 4.841518 9 C py 177 4.488725 7 C px 147 -3.906414 6 C py 230 3.799864 9 C s 233 3.624772 9 C pz Vector 197 Occ=0.000000D+00 E= 1.338542D+00 MO Center= -3.1D-01, -6.3D-01, -3.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -9.055634 5 C s 14 8.661658 1 O s 68 -7.807524 3 O s 92 6.703010 4 C px 42 -6.658311 2 N px 226 -6.442555 9 C s 334 5.978070 13 C s 38 -5.655784 2 N px 311 -5.205259 12 O s 43 4.930526 2 N py Vector 198 Occ=0.000000D+00 E= 1.348212D+00 MO Center= 2.2D-01, 1.1D-01, 3.2D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.167885 13 C s 172 5.755993 7 C s 228 5.070815 9 C py 174 -4.723471 7 C py 41 4.628600 2 N s 145 -4.335708 6 C s 118 -4.184689 5 C s 253 -4.201139 10 N s 97 3.907617 4 C py 258 -3.651601 10 N px Vector 199 Occ=0.000000D+00 E= 1.361197D+00 MO Center= -7.5D-01, -1.4D-01, -2.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -13.464316 6 C s 95 13.091586 4 C s 232 5.925195 9 C py 257 -5.707751 10 N s 178 -5.344833 7 C py 14 5.239518 1 O s 118 -5.064567 5 C s 41 -4.269488 2 N s 91 4.140100 4 C s 339 -3.714735 13 C px Vector 200 Occ=0.000000D+00 E= 1.365110D+00 MO Center= 3.4D-01, -5.3D-01, 3.6D-03, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 13.882037 7 C s 227 -8.231545 9 C px 226 -6.627696 9 C s 95 -6.103175 4 C s 149 5.978657 6 C s 334 -5.603243 13 C s 173 -4.880719 7 C px 145 -4.667793 6 C s 254 3.838189 10 N px 229 -3.227152 9 C pz Vector 201 Occ=0.000000D+00 E= 1.384475D+00 MO Center= 4.4D-01, 7.4D-02, 7.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 11.917659 5 C s 145 -10.140431 6 C s 172 9.223408 7 C s 226 -6.030945 9 C s 92 -5.475472 4 C px 120 4.594134 5 C py 14 -4.529322 1 O s 146 4.463999 6 C px 227 -4.186687 9 C px 311 -4.186959 12 O s Vector 202 Occ=0.000000D+00 E= 1.394370D+00 MO Center= -6.1D-01, 3.3D-01, -2.8D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 8.581523 9 C px 149 -6.408500 6 C s 172 -6.027185 7 C s 95 5.350666 4 C s 173 5.111013 7 C px 253 5.131172 10 N s 68 -4.824990 3 O s 334 4.811500 13 C s 42 -4.586652 2 N px 284 -4.351348 11 O s Vector 203 Occ=0.000000D+00 E= 1.399942D+00 MO Center= -9.2D-02, -7.0D-01, -2.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 13.838000 6 C s 118 -9.146423 5 C s 172 -8.414208 7 C s 37 8.203852 2 N s 93 6.574558 4 C py 41 6.540753 2 N s 120 -6.294079 5 C py 146 -5.331040 6 C px 91 4.638294 4 C s 334 -4.385698 13 C s Vector 204 Occ=0.000000D+00 E= 1.411008D+00 MO Center= 4.6D-01, -1.2D-01, -1.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.882930 4 C s 118 5.117301 5 C s 145 -5.141863 6 C s 334 -4.637832 13 C s 147 4.567742 6 C py 93 3.985953 4 C py 119 3.520950 5 C px 365 -3.280495 14 O s 172 -3.083879 7 C s 284 3.090291 11 O s Vector 205 Occ=0.000000D+00 E= 1.418550D+00 MO Center= 1.4D-01, 1.6D-01, 8.5D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.538807 6 C s 340 4.471626 13 C py 334 4.447532 13 C s 41 4.065159 2 N s 257 -3.950927 10 N s 68 -3.722355 3 O s 365 -3.740617 14 O s 172 -3.547124 7 C s 254 -3.391780 10 N px 42 -3.064571 2 N px Vector 206 Occ=0.000000D+00 E= 1.435904D+00 MO Center= 2.0D-01, -1.7D-01, 3.5D-03, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 12.316378 13 C s 226 -7.647403 9 C s 14 5.648957 1 O s 93 -5.342762 4 C py 91 -4.925708 4 C s 68 -4.662566 3 O s 42 -4.465040 2 N px 335 3.644029 13 C px 43 3.558300 2 N py 173 -2.728146 7 C px Vector 207 Occ=0.000000D+00 E= 1.446396D+00 MO Center= 1.6D-01, 1.1D+00, 4.0D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.846783 4 C s 228 -6.767594 9 C py 334 -5.904434 13 C s 119 5.736618 5 C px 311 -5.670375 12 O s 14 5.467456 1 O s 147 5.352400 6 C py 340 5.251857 13 C py 253 5.151112 10 N s 174 4.933398 7 C py Vector 208 Occ=0.000000D+00 E= 1.463894D+00 MO Center= 4.8D-02, -7.0D-01, -2.8D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.962234 5 C s 226 -5.484905 9 C s 92 -4.352821 4 C px 147 3.978790 6 C py 41 -3.703320 2 N s 173 -3.676614 7 C px 120 3.577943 5 C py 257 3.505040 10 N s 42 3.416827 2 N px 68 2.864701 3 O s Vector 209 Occ=0.000000D+00 E= 1.478427D+00 MO Center= 2.7D-01, -3.6D-01, 6.5D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.514409 3 O s 42 6.447455 2 N px 14 -5.694667 1 O s 336 5.386713 13 C py 95 -4.874688 4 C s 92 -4.674440 4 C px 149 4.385718 6 C s 227 4.050046 9 C px 38 3.796613 2 N px 93 3.734609 4 C py Vector 210 Occ=0.000000D+00 E= 1.487221D+00 MO Center= 9.5D-01, -1.9D-01, 2.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 15.725603 4 C s 119 13.979825 5 C px 147 12.884134 6 C py 92 11.309273 4 C px 172 -11.185898 7 C s 145 8.953828 6 C s 118 -8.780416 5 C s 174 8.793532 7 C py 173 -8.736440 7 C px 95 7.992291 4 C s Vector 211 Occ=0.000000D+00 E= 1.501496D+00 MO Center= 3.1D-01, -4.7D-01, -4.9D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -6.995577 13 C s 145 6.837417 6 C s 149 -6.155710 6 C s 95 5.596356 4 C s 337 -4.041218 13 C pz 226 3.903141 9 C s 92 -3.192422 4 C px 146 -2.983089 6 C px 228 -2.675815 9 C py 177 2.643292 7 C px Vector 212 Occ=0.000000D+00 E= 1.503022D+00 MO Center= 2.9D-01, -8.5D-01, -4.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 19.472944 13 C s 93 -11.104281 4 C py 95 10.453078 4 C s 149 -10.422770 6 C s 92 8.499842 4 C px 91 -7.542097 4 C s 172 -6.743995 7 C s 336 -5.476631 13 C py 120 5.005637 5 C py 119 4.922672 5 C px Vector 213 Occ=0.000000D+00 E= 1.520796D+00 MO Center= 2.1D-01, -1.1D-01, 1.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 15.924951 9 C s 173 10.544370 7 C px 118 -9.037750 5 C s 172 -8.489456 7 C s 227 6.869405 9 C px 147 -6.097359 6 C py 95 5.531758 4 C s 257 -4.146108 10 N s 149 -4.122108 6 C s 284 4.102576 11 O s Vector 214 Occ=0.000000D+00 E= 1.527879D+00 MO Center= 1.9D-01, -1.2D-01, -2.1D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.619997 9 C s 41 7.157225 2 N s 284 6.322333 11 O s 68 -6.023735 3 O s 336 -5.395185 13 C py 334 -5.019420 13 C s 91 -4.685040 4 C s 337 -4.499409 13 C pz 258 3.974163 10 N px 257 -3.652579 10 N s Vector 215 Occ=0.000000D+00 E= 1.544267D+00 MO Center= 6.1D-01, -5.8D-01, 2.2D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 10.703352 4 C s 172 -10.431227 7 C s 118 -8.948232 5 C s 119 6.498680 5 C px 145 6.393468 6 C s 227 5.118113 9 C px 146 -4.583734 6 C px 381 -3.818069 15 H s 124 -3.751034 5 C py 92 3.704175 4 C px Vector 216 Occ=0.000000D+00 E= 1.546855D+00 MO Center= -2.0D-01, 5.4D-01, -1.4D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.834671 6 C s 95 -9.643097 4 C s 334 8.618696 13 C s 145 -6.407947 6 C s 227 5.235152 9 C px 231 -3.860016 9 C px 421 3.648745 19 H s 254 -3.419802 10 N px 365 -3.289350 14 O s 173 3.195336 7 C px Vector 217 Occ=0.000000D+00 E= 1.553550D+00 MO Center= 2.4D-01, -1.5D-01, -3.8D-03, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 13.020729 13 C s 226 -8.902254 9 C s 93 -7.058406 4 C py 149 -5.854756 6 C s 95 5.731049 4 C s 337 5.391191 13 C pz 335 4.884829 13 C px 147 4.828468 6 C py 119 4.332440 5 C px 228 4.106734 9 C py Vector 218 Occ=0.000000D+00 E= 1.573189D+00 MO Center= 3.3D-03, -3.0D-01, -6.6D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.390579 9 C s 172 -8.781567 7 C s 118 -8.198078 5 C s 173 7.266504 7 C px 227 6.555731 9 C px 149 4.375771 6 C s 257 4.205322 10 N s 95 -4.113136 4 C s 145 3.307340 6 C s 147 -3.137308 6 C py Vector 219 Occ=0.000000D+00 E= 1.595231D+00 MO Center= 1.1D+00, 1.6D-01, 3.9D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.734778 4 C s 118 -6.378792 5 C s 150 -5.415080 6 C px 227 4.680295 9 C px 334 4.644836 13 C s 95 -4.552011 4 C s 257 3.838016 10 N s 173 3.760783 7 C px 203 -3.543305 8 O s 401 3.432870 17 H s Vector 220 Occ=0.000000D+00 E= 1.609573D+00 MO Center= -4.3D-01, 8.8D-01, -2.0D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.884551 13 C s 91 -7.957625 4 C s 145 -7.591923 6 C s 118 6.062729 5 C s 284 -5.394989 11 O s 227 4.250476 9 C px 174 -3.681216 7 C py 173 3.637318 7 C px 119 -3.329990 5 C px 257 3.287440 10 N s Vector 221 Occ=0.000000D+00 E= 1.614379D+00 MO Center= 6.2D-01, 4.3D-01, 3.9D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 11.144947 4 C s 227 8.162188 9 C px 336 7.624808 13 C py 172 -6.519280 7 C s 41 -4.852822 2 N s 95 4.501780 4 C s 149 -4.236525 6 C s 173 3.833833 7 C px 118 -3.426386 5 C s 401 -3.353833 17 H s Vector 222 Occ=0.000000D+00 E= 1.635418D+00 MO Center= 1.5D-01, -1.6D-01, 7.2D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.937926 7 C s 226 -7.977162 9 C s 334 6.532509 13 C s 149 5.184372 6 C s 118 4.290014 5 C s 411 -3.678927 18 H s 146 3.575656 6 C px 145 -3.509513 6 C s 95 -3.343928 4 C s 173 -3.166166 7 C px Vector 223 Occ=0.000000D+00 E= 1.649191D+00 MO Center= 2.7D-01, -1.7D-01, -1.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.434438 6 C s 284 4.359400 11 O s 68 3.884571 3 O s 334 -3.891445 13 C s 258 3.792805 10 N px 150 -3.768005 6 C px 42 3.316044 2 N px 257 -3.201699 10 N s 365 -3.055232 14 O s 231 -2.993391 9 C px Vector 224 Occ=0.000000D+00 E= 1.679926D+00 MO Center= 2.4D-01, -5.2D-01, -2.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.438742 6 C s 95 -4.620840 4 C s 365 -3.619286 14 O s 226 3.120710 9 C s 177 -3.102551 7 C px 91 -2.963496 4 C s 150 2.683270 6 C px 391 -2.517900 16 H s 336 -2.480180 13 C py 334 2.184459 13 C s Vector 225 Occ=0.000000D+00 E= 1.701000D+00 MO Center= -7.7D-02, 2.4D-01, -1.1D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.320409 4 C s 361 -3.175839 14 O s 334 -3.086290 13 C s 226 2.521919 9 C s 172 -1.774746 7 C s 340 -1.581919 13 C py 124 -1.514552 5 C py 336 1.460298 13 C py 149 -1.427971 6 C s 381 -1.414995 15 H s Vector 226 Occ=0.000000D+00 E= 1.713706D+00 MO Center= -2.6D-01, -1.2D+00, -3.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.492943 7 C s 226 -5.081389 9 C s 68 -3.444424 3 O s 123 -2.821519 5 C px 381 2.759257 15 H s 124 2.618294 5 C py 149 2.589833 6 C s 340 2.453601 13 C py 118 -2.387140 5 C s 42 -2.354302 2 N px Vector 227 Occ=0.000000D+00 E= 1.729113D+00 MO Center= 6.1D-01, 1.4D+00, 6.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 10.521617 10 N s 91 7.977796 4 C s 172 -6.738937 7 C s 336 5.325921 13 C py 253 5.139977 10 N s 232 -5.049931 9 C py 311 -4.200004 12 O s 145 3.991473 6 C s 228 -3.594914 9 C py 334 -3.545926 13 C s Vector 228 Occ=0.000000D+00 E= 1.739013D+00 MO Center= -6.0D-01, 4.6D-02, -1.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.630772 6 C s 95 -5.254362 4 C s 411 -4.135773 18 H s 410 -3.379144 18 H s 145 3.220810 6 C s 335 -3.189713 13 C px 91 3.134902 4 C s 150 -2.889799 6 C px 231 -2.796753 9 C px 284 2.571215 11 O s Vector 229 Occ=0.000000D+00 E= 1.753940D+00 MO Center= 8.0D-02, -3.7D-01, -1.3D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.036466 6 C s 95 -4.963709 4 C s 68 -3.846331 3 O s 124 -3.271341 5 C py 257 -3.165617 10 N s 411 -3.148013 18 H s 120 -3.126491 5 C py 381 -2.832619 15 H s 380 -2.725874 15 H s 226 2.709808 9 C s Vector 230 Occ=0.000000D+00 E= 1.782707D+00 MO Center= -2.3D-01, 1.7D-01, 1.1D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.736074 5 C s 257 -4.489501 10 N s 149 -3.704802 6 C s 95 3.655308 4 C s 37 -3.022386 2 N s 311 2.517418 12 O s 232 2.168663 9 C py 92 -2.130347 4 C px 421 -1.830097 19 H s 145 -1.755896 6 C s Vector 231 Occ=0.000000D+00 E= 1.794337D+00 MO Center= -1.8D-01, -1.2D+00, -3.6D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.553909 2 N s 284 4.683717 11 O s 93 4.520463 4 C py 334 -3.887916 13 C s 41 3.805304 2 N s 92 3.507808 4 C px 172 3.278689 7 C s 257 -3.276252 10 N s 97 2.825967 4 C py 227 -2.673131 9 C px Vector 232 Occ=0.000000D+00 E= 1.809836D+00 MO Center= -1.3D-02, 6.9D-01, 3.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -10.379846 13 C s 91 9.723274 4 C s 257 9.045693 10 N s 95 -7.210630 4 C s 311 -7.218474 12 O s 226 6.978053 9 C s 149 6.306322 6 C s 41 6.127036 2 N s 118 -5.788582 5 C s 150 -5.193402 6 C px Vector 233 Occ=0.000000D+00 E= 1.815502D+00 MO Center= -1.5D-01, -3.4D-01, -8.1D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 12.007908 9 C s 172 -8.397476 7 C s 41 8.069696 2 N s 95 -5.684624 4 C s 149 5.369235 6 C s 91 -4.139139 4 C s 173 3.779889 7 C px 253 -3.584466 10 N s 68 -3.155050 3 O s 93 3.077838 4 C py Vector 234 Occ=0.000000D+00 E= 1.830051D+00 MO Center= -6.7D-01, -1.8D+00, -4.9D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 15.747864 2 N s 226 -9.489113 9 C s 14 -7.296448 1 O s 95 -6.632018 4 C s 68 -6.056211 3 O s 149 6.056996 6 C s 334 5.482703 13 C s 97 5.454407 4 C py 10 4.111583 1 O s 172 3.920629 7 C s Vector 235 Occ=0.000000D+00 E= 1.841331D+00 MO Center= -3.0D-01, 1.3D+00, 4.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -13.114243 10 N s 91 12.114384 4 C s 118 -8.376116 5 C s 284 8.159382 11 O s 334 -7.054769 13 C s 253 6.328384 10 N s 232 6.018246 9 C py 145 5.818585 6 C s 174 5.020722 7 C py 95 4.879265 4 C s Vector 236 Occ=0.000000D+00 E= 1.853989D+00 MO Center= 8.1D-01, -4.1D-02, 2.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 17.385444 5 C s 145 -15.329601 6 C s 91 -12.566425 4 C s 172 10.768102 7 C s 95 -4.252083 4 C s 37 4.050837 2 N s 149 3.707036 6 C s 340 -3.267614 13 C py 199 -3.204974 8 O s 257 -3.216399 10 N s Vector 237 Occ=0.000000D+00 E= 1.861926D+00 MO Center= -4.7D-01, 1.3D-01, 5.3D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.191440 4 C s 118 -7.937767 5 C s 257 -7.748332 10 N s 226 7.070034 9 C s 227 -4.834566 9 C px 145 4.787922 6 C s 14 -4.627603 1 O s 253 -4.631996 10 N s 255 3.512509 10 N py 284 3.418560 11 O s Vector 238 Occ=0.000000D+00 E= 1.879673D+00 MO Center= -2.1D-02, 4.8D-01, 3.0D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 7.631839 12 O s 227 -5.535899 9 C px 284 -5.207756 11 O s 173 -4.976626 7 C px 41 4.761763 2 N s 336 -4.393162 13 C py 93 -4.250252 4 C py 258 -4.200968 10 N px 257 -4.170348 10 N s 95 -3.343747 4 C s Vector 239 Occ=0.000000D+00 E= 1.886592D+00 MO Center= 2.6D-02, 4.2D-01, -5.6D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.635451 4 C s 149 -5.535698 6 C s 145 3.715443 6 C s 91 -3.501363 4 C s 390 -3.202949 16 H s 226 3.028594 9 C s 93 2.967251 4 C py 172 -2.914381 7 C s 92 -2.670252 4 C px 340 2.600027 13 C py Vector 240 Occ=0.000000D+00 E= 1.923159D+00 MO Center= -4.6D-01, -1.4D+00, -4.7D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.999618 1 O s 68 -7.795289 3 O s 42 -5.789179 2 N px 145 -5.044016 6 C s 43 4.346083 2 N py 228 2.915980 9 C py 253 -2.810436 10 N s 311 2.732276 12 O s 334 2.644204 13 C s 10 -2.535521 1 O s Vector 241 Occ=0.000000D+00 E= 1.940058D+00 MO Center= -3.5D-01, -7.7D-01, -1.3D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.731691 6 C s 68 -8.185968 3 O s 14 7.363299 1 O s 118 -7.127889 5 C s 257 6.417391 10 N s 42 -6.282319 2 N px 95 6.182448 4 C s 149 -6.170950 6 C s 91 5.883642 4 C s 334 -5.683806 13 C s Vector 242 Occ=0.000000D+00 E= 1.954476D+00 MO Center= 2.4D-01, 2.6D-01, 2.7D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 20.011482 6 C s 118 -17.495604 5 C s 334 -10.029115 13 C s 172 -9.601909 7 C s 311 9.169001 12 O s 93 8.231200 4 C py 41 7.690762 2 N s 284 -7.218647 11 O s 120 -7.117598 5 C py 91 6.945764 4 C s Vector 243 Occ=0.000000D+00 E= 1.971524D+00 MO Center= -2.9D-01, 4.7D-01, 1.3D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 10.191665 7 C s 226 -8.547395 9 C s 145 -8.331358 6 C s 118 8.273751 5 C s 284 -4.497653 11 O s 254 4.462180 10 N px 253 4.330205 10 N s 93 -4.136828 4 C py 14 -3.598222 1 O s 146 3.602459 6 C px Vector 244 Occ=0.000000D+00 E= 1.992799D+00 MO Center= 4.6D-01, 1.3D-01, 1.0D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 10.050561 5 C s 334 -5.147594 13 C s 145 -4.970784 6 C s 257 -4.750796 10 N s 226 4.638546 9 C s 92 -4.049185 4 C px 149 3.941218 6 C s 380 -3.395822 15 H s 336 3.110152 13 C py 14 2.910137 1 O s Vector 245 Occ=0.000000D+00 E= 2.001259D+00 MO Center= 5.0D-01, 9.9D-01, 5.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.062111 6 C s 91 -2.789878 4 C s 255 2.735564 10 N py 227 -2.524767 9 C px 228 2.517152 9 C py 334 2.485715 13 C s 254 -2.426431 10 N px 173 -1.746612 7 C px 253 -1.689992 10 N s 149 1.563343 6 C s Vector 246 Occ=0.000000D+00 E= 2.012697D+00 MO Center= -5.1D-01, -5.9D-01, -5.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.228568 13 C s 118 -5.191007 5 C s 228 4.781414 9 C py 226 -4.605605 9 C s 229 3.834413 9 C pz 38 -3.736959 2 N px 336 3.566935 13 C py 365 2.893172 14 O s 14 -2.559920 1 O s 10 2.429421 1 O s Vector 247 Occ=0.000000D+00 E= 2.029598D+00 MO Center= -7.4D-02, -2.9D-01, -1.4D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 7.663407 5 C s 334 5.322342 13 C s 227 3.708900 9 C px 172 -3.580720 7 C s 41 3.376695 2 N s 226 -3.206509 9 C s 14 -3.084019 1 O s 92 -2.902980 4 C px 91 -2.883639 4 C s 145 -2.546732 6 C s Vector 248 Occ=0.000000D+00 E= 2.062080D+00 MO Center= -2.3D-01, 1.3D+00, 3.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 9.779479 7 C s 227 -9.411902 9 C px 37 4.733580 2 N s 173 -4.695125 7 C px 255 4.677478 10 N py 92 4.012354 4 C px 256 3.750626 10 N pz 307 -3.688206 12 O s 334 -3.666245 13 C s 118 -3.251022 5 C s Vector 249 Occ=0.000000D+00 E= 2.079101D+00 MO Center= -3.4D-01, -1.5D-01, -5.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.460812 6 C s 226 8.504149 9 C s 172 -7.838818 7 C s 228 -6.074096 9 C py 336 -5.744742 13 C py 174 5.217878 7 C py 91 -5.141018 4 C s 334 -3.841070 13 C s 337 -3.711139 13 C pz 229 -2.885853 9 C pz Vector 250 Occ=0.000000D+00 E= 2.094369D+00 MO Center= -4.3D-01, -9.5D-01, -3.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 11.161971 7 C s 145 -8.267536 6 C s 92 -8.224160 4 C px 93 8.179812 4 C py 336 8.090439 13 C py 226 -7.672071 9 C s 118 7.330121 5 C s 38 6.255072 2 N px 174 -5.474594 7 C py 149 -4.666338 6 C s Vector 251 Occ=0.000000D+00 E= 2.120688D+00 MO Center= -4.2D-02, 7.4D-01, 3.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -3.436865 13 C s 145 3.359712 6 C s 254 3.270848 10 N px 253 3.226585 10 N s 336 3.100502 13 C py 257 -2.971967 10 N s 228 -2.843022 9 C py 226 -2.797458 9 C s 307 -2.708930 12 O s 91 2.689191 4 C s Vector 252 Occ=0.000000D+00 E= 2.142279D+00 MO Center= 3.1D-01, 2.2D-01, 3.0D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.563316 13 C s 149 -5.208582 6 C s 95 5.130855 4 C s 93 -2.854208 4 C py 118 -2.642169 5 C s 226 -2.308146 9 C s 380 1.988588 15 H s 92 1.889531 4 C px 232 1.874630 9 C py 256 -1.813345 10 N pz Vector 253 Occ=0.000000D+00 E= 2.163251D+00 MO Center= 6.0D-02, -1.2D+00, -3.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 11.396945 7 C s 37 -8.693098 2 N s 145 -8.522424 6 C s 118 7.526309 5 C s 227 -7.003750 9 C px 226 -5.848527 9 C s 95 -5.007327 4 C s 149 4.929308 6 C s 173 -4.894210 7 C px 92 -4.260847 4 C px Vector 254 Occ=0.000000D+00 E= 2.169104D+00 MO Center= 1.7D-01, 7.0D-01, 4.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 3.496679 5 C s 253 -2.911109 10 N s 91 -2.658299 4 C s 334 2.504684 13 C s 227 1.955857 9 C px 92 -1.848335 4 C px 226 1.840106 9 C s 145 -1.744134 6 C s 119 -1.682878 5 C px 307 1.602217 12 O s Vector 255 Occ=0.000000D+00 E= 2.181120D+00 MO Center= 8.0D-02, -8.3D-01, -5.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 8.295123 4 C px 118 -6.236332 5 C s 39 4.578268 2 N py 334 4.472582 13 C s 119 4.441577 5 C px 37 4.186252 2 N s 336 -3.591323 13 C py 93 -2.233829 4 C py 64 -2.088809 3 O s 68 2.016022 3 O s Vector 256 Occ=0.000000D+00 E= 2.195832D+00 MO Center= 3.2D-02, 1.4D+00, 5.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.422855 9 C s 253 -9.065053 10 N s 334 -8.004541 13 C s 227 -5.488913 9 C px 145 4.231962 6 C s 174 3.401759 7 C py 280 3.301702 11 O s 229 -2.982690 9 C pz 118 -2.879181 5 C s 255 2.713982 10 N py Vector 257 Occ=0.000000D+00 E= 2.251185D+00 MO Center= -4.6D-01, -5.3D-01, -4.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.871405 4 C s 336 5.277756 13 C py 37 -5.100606 2 N s 149 3.432632 6 C s 172 -3.341326 7 C s 95 -3.161899 4 C s 380 -3.099352 15 H s 131 -2.349460 5 C d -2 390 2.313923 16 H s 227 2.149280 9 C px Vector 258 Occ=0.000000D+00 E= 2.269379D+00 MO Center= -8.3D-01, -1.9D+00, -6.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.734083 9 C s 334 -2.498347 13 C s 149 2.336944 6 C s 95 -1.989854 4 C s 253 -1.952825 10 N s 118 1.572664 5 C s 91 -1.420123 4 C s 390 0.989442 16 H s 92 -0.913929 4 C px 280 0.916561 11 O s Vector 259 Occ=0.000000D+00 E= 2.312452D+00 MO Center= -4.3D-02, 5.7D-01, 2.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.871534 6 C s 91 4.705515 4 C s 95 4.357855 4 C s 334 -4.048612 13 C s 172 -4.022421 7 C s 253 3.889152 10 N s 145 3.841489 6 C s 228 -3.810518 9 C py 336 3.542238 13 C py 174 3.139981 7 C py Vector 260 Occ=0.000000D+00 E= 2.338496D+00 MO Center= -4.7D-01, 1.0D+00, -3.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 1.699661 9 C px 363 1.639747 14 O py 118 -1.493156 5 C s 365 -1.468388 14 O s 172 -1.420157 7 C s 258 1.416455 10 N px 340 1.416185 13 C py 336 -1.392577 13 C py 145 1.183629 6 C s 41 1.156372 2 N s Vector 261 Occ=0.000000D+00 E= 2.375608D+00 MO Center= -3.3D-01, 1.2D-01, -4.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.500248 7 C s 145 -4.757763 6 C s 149 3.903218 6 C s 228 3.664272 9 C py 253 -3.507516 10 N s 334 3.453904 13 C s 227 -3.346541 9 C px 95 -3.093739 4 C s 118 2.716237 5 C s 174 -2.265706 7 C py Vector 262 Occ=0.000000D+00 E= 2.414949D+00 MO Center= -9.1D-01, -3.6D-01, -2.9D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.092107 13 C s 361 -2.702434 14 O s 227 -2.348138 9 C px 172 2.081252 7 C s 337 -1.985871 13 C pz 149 1.949420 6 C s 91 -1.875718 4 C s 173 -1.764156 7 C px 118 1.560275 5 C s 95 -1.460261 4 C s Vector 263 Occ=0.000000D+00 E= 2.444479D+00 MO Center= 8.2D-01, 6.5D-01, 2.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.975620 13 C s 199 9.102161 8 O s 226 -7.388268 9 C s 91 -6.429811 4 C s 400 -6.255334 17 H s 118 5.182825 5 C s 390 -4.370998 16 H s 228 3.828242 9 C py 380 3.447264 15 H s 162 3.229139 6 C d 2 Vector 264 Occ=0.000000D+00 E= 2.487735D+00 MO Center= -4.5D-01, 4.6D-01, -3.5D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.548568 6 C s 95 -2.046433 4 C s 172 1.912294 7 C s 226 -1.563903 9 C s 232 -1.289009 9 C py 178 1.236613 7 C py 363 1.118493 14 O py 400 -1.115820 17 H s 284 0.985865 11 O s 231 -0.979453 9 C px Vector 265 Occ=0.000000D+00 E= 2.515493D+00 MO Center= -1.7D-01, 2.9D-01, -7.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 361 7.467140 14 O s 172 -5.779776 7 C s 199 5.035290 8 O s 149 -4.838207 6 C s 337 4.356345 13 C pz 420 -4.332261 19 H s 95 3.645679 4 C s 227 3.058113 9 C px 364 2.834591 14 O pz 174 -2.658362 7 C py Vector 266 Occ=0.000000D+00 E= 2.545425D+00 MO Center= 1.4D+00, 1.3D+00, 7.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.161219 7 C s 199 -5.933580 8 O s 203 -5.211764 8 O s 95 -4.714843 4 C s 149 4.632440 6 C s 178 3.538733 7 C py 174 3.458508 7 C py 361 3.170430 14 O s 173 3.083854 7 C px 201 2.991256 8 O py Vector 267 Occ=0.000000D+00 E= 2.560304D+00 MO Center= -4.1D-01, 4.0D-01, -9.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -8.468573 6 C s 95 7.903357 4 C s 226 6.314766 9 C s 336 -6.174747 13 C py 420 5.881974 19 H s 172 -4.919113 7 C s 92 4.017605 4 C px 365 3.686878 14 O s 93 -3.595434 4 C py 231 3.478816 9 C px Vector 268 Occ=0.000000D+00 E= 2.589857D+00 MO Center= 5.8D-01, 8.3D-01, 2.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.126788 7 C s 91 -7.184801 4 C s 226 -6.443932 9 C s 334 6.456253 13 C s 199 -4.279175 8 O s 400 4.204877 17 H s 420 2.902891 19 H s 145 -2.828992 6 C s 390 -2.730187 16 H s 118 2.642238 5 C s Vector 269 Occ=0.000000D+00 E= 2.631219D+00 MO Center= 1.6D+00, 1.1D+00, 7.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.526335 7 C s 95 -3.973958 4 C s 149 3.816478 6 C s 390 -3.590777 16 H s 189 3.268714 7 C d 2 226 -3.092576 9 C s 162 3.065619 6 C d 2 200 -2.862685 8 O px 380 2.545255 15 H s 147 -2.294648 6 C py Vector 270 Occ=0.000000D+00 E= 2.701254D+00 MO Center= -6.1D-01, -1.3D+00, -3.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.504214 2 N s 10 -5.317172 1 O s 91 -5.064823 4 C s 334 4.908167 13 C s 118 4.459050 5 C s 253 4.318527 10 N s 280 -3.399807 11 O s 12 -3.094808 1 O py 95 -2.821348 4 C s 149 2.759567 6 C s Vector 271 Occ=0.000000D+00 E= 2.720242D+00 MO Center= -1.9D-01, 9.5D-01, 6.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 6.080390 10 N s 307 -5.853520 12 O s 10 3.267012 1 O s 173 -3.083523 7 C px 255 2.858751 10 N py 257 -2.780943 10 N s 309 2.548225 12 O py 227 -2.461393 9 C px 38 -2.405009 2 N px 92 2.392060 4 C px Vector 272 Occ=0.000000D+00 E= 2.721686D+00 MO Center= -1.5D+00, -7.3D-01, -4.1D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 7.468352 2 N s 64 -5.898053 3 O s 253 -5.275416 10 N s 149 5.130627 6 C s 280 4.730676 11 O s 336 -4.377708 13 C py 95 -4.334801 4 C s 65 -3.789215 3 O px 38 -3.057932 2 N px 226 2.998900 9 C s Vector 273 Occ=0.000000D+00 E= 2.748147D+00 MO Center= -9.2D-01, 1.1D+00, 2.9D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.998505 4 C s 149 -9.966409 6 C s 172 -6.267492 7 C s 280 -5.919319 11 O s 254 -5.399108 10 N px 307 5.157631 12 O s 118 -4.989271 5 C s 227 4.942183 9 C px 334 4.366738 13 C s 145 4.123548 6 C s Vector 274 Occ=0.000000D+00 E= 2.782083D+00 MO Center= -3.8D-01, -1.3D+00, -3.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -7.329148 6 C s 95 6.931329 4 C s 38 -5.633617 2 N px 10 4.849635 1 O s 64 -4.597958 3 O s 39 4.564067 2 N py 14 3.617444 1 O s 92 3.619263 4 C px 12 2.798205 1 O py 231 2.807923 9 C px Vector 275 Occ=0.000000D+00 E= 2.823153D+00 MO Center= 1.6D-01, 3.9D-01, 3.1D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.566510 13 C s 95 -6.207321 4 C s 149 5.629188 6 C s 226 -4.286040 9 C s 92 4.246713 4 C px 91 -3.587331 4 C s 307 3.410951 12 O s 254 -3.291216 10 N px 284 -3.259372 11 O s 41 3.146268 2 N s Vector 276 Occ=0.000000D+00 E= 2.849832D+00 MO Center= -4.2D-02, 1.1D-01, 2.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.922016 10 N s 149 -4.643963 6 C s 41 4.501313 2 N s 334 2.784659 13 C s 95 2.721502 4 C s 226 -2.230368 9 C s 14 -2.032521 1 O s 239 -2.037278 9 C d -2 390 -1.971992 16 H s 336 1.958424 13 C py Vector 277 Occ=0.000000D+00 E= 2.866015D+00 MO Center= -5.8D-01, -4.2D-01, -4.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.333300 2 N s 257 -6.484434 10 N s 95 5.170906 4 C s 149 -5.105251 6 C s 91 -3.659838 4 C s 68 -3.639817 3 O s 336 -3.076722 13 C py 284 2.933488 11 O s 340 2.589435 13 C py 97 2.480468 4 C py Vector 278 Occ=0.000000D+00 E= 2.929172D+00 MO Center= 1.6D+00, -3.1D-01, 4.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.216642 1 O s 380 -3.214471 15 H s 41 -3.008914 2 N s 334 -2.678141 13 C s 145 2.204262 6 C s 257 -2.161489 10 N s 91 2.049654 4 C s 172 -2.050937 7 C s 390 -2.034115 16 H s 120 -1.837109 5 C py Vector 279 Occ=0.000000D+00 E= 2.933071D+00 MO Center= 9.5D-01, -5.0D-01, 6.8D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.325149 10 N s 41 2.975771 2 N s 95 -2.822982 4 C s 149 2.127513 6 C s 334 -2.122248 13 C s 284 -1.795259 11 O s 361 1.634620 14 O s 68 -1.589198 3 O s 335 -1.437047 13 C px 243 -1.283018 9 C d 2 Vector 280 Occ=0.000000D+00 E= 3.006000D+00 MO Center= 7.2D-01, 4.1D-01, 2.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.918290 6 C s 95 -5.337738 4 C s 226 4.758391 9 C s 257 -3.137277 10 N s 172 -2.782250 7 C s 334 -2.516386 13 C s 231 -2.372980 9 C px 340 -2.362065 13 C py 91 2.245498 4 C s 118 -2.090475 5 C s Vector 281 Occ=0.000000D+00 E= 3.007973D+00 MO Center= 1.2D+00, 1.1D-02, 2.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.299744 6 C s 95 4.259661 4 C s 226 -3.590405 9 C s 340 2.906808 13 C py 173 -2.869394 7 C px 41 -2.581860 2 N s 14 2.177648 1 O s 232 -1.947492 9 C py 253 1.889639 10 N s 257 1.895796 10 N s Vector 282 Occ=0.000000D+00 E= 3.026936D+00 MO Center= 1.8D-01, 2.2D-01, -3.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -6.649363 13 C s 172 6.187917 7 C s 226 -3.841949 9 C s 340 -3.236254 13 C py 118 3.152033 5 C s 92 -3.074169 4 C px 93 3.081550 4 C py 227 -2.914292 9 C px 95 -2.760290 4 C s 173 -2.384866 7 C px Vector 283 Occ=0.000000D+00 E= 3.047667D+00 MO Center= 8.2D-01, -1.8D-01, 1.5D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.342843 13 C s 145 -5.129753 6 C s 91 -4.751823 4 C s 93 -3.673980 4 C py 120 3.269642 5 C py 118 2.936347 5 C s 174 -1.955670 7 C py 149 1.856723 6 C s 336 -1.636057 13 C py 227 1.558440 9 C px Vector 284 Occ=0.000000D+00 E= 3.124879D+00 MO Center= 1.7D-01, -4.8D-02, 4.6D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.081585 6 C s 95 2.960491 4 C s 227 1.609065 9 C px 361 1.344523 14 O s 336 1.202014 13 C py 118 1.141260 5 C s 254 -1.062014 10 N px 90 -1.040981 4 C pz 256 -1.038558 10 N pz 225 1.025065 9 C pz Vector 285 Occ=0.000000D+00 E= 3.197470D+00 MO Center= 9.8D-01, -3.1D-01, 1.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.126287 7 C s 334 -3.264814 13 C s 340 2.596397 13 C py 199 -2.398730 8 O s 146 2.357548 6 C px 119 -2.220948 5 C px 253 2.001828 10 N s 232 -1.941013 9 C py 42 -1.862406 2 N px 91 -1.850523 4 C s Vector 286 Occ=0.000000D+00 E= 3.215543D+00 MO Center= 1.4D+00, -6.6D-01, 1.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.655662 6 C s 91 4.619355 4 C s 120 -4.353235 5 C py 118 -4.231140 5 C s 146 -4.088132 6 C px 257 2.455066 10 N s 172 -2.303098 7 C s 336 2.300565 13 C py 93 2.266104 4 C py 104 1.865847 4 C d -2 Vector 287 Occ=0.000000D+00 E= 3.242540D+00 MO Center= 9.8D-01, -2.0D-01, 2.3D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.455386 4 C s 334 -1.825401 13 C s 257 1.541915 10 N s 361 1.354200 14 O s 118 -1.308782 5 C s 337 1.266690 13 C pz 93 1.167443 4 C py 336 1.147906 13 C py 145 1.048879 6 C s 120 -1.019043 5 C py Vector 288 Occ=0.000000D+00 E= 3.294641D+00 MO Center= 3.0D-01, 1.1D-01, 1.9D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.512170 13 C s 226 -5.156368 9 C s 172 3.977313 7 C s 410 -3.001220 18 H s 228 2.789675 9 C py 336 2.411365 13 C py 149 2.269709 6 C s 146 2.154313 6 C px 174 -2.045657 7 C py 95 -1.946806 4 C s Vector 289 Occ=0.000000D+00 E= 3.354972D+00 MO Center= 5.1D-01, -3.3D-01, 9.3D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.111930 13 C s 410 -2.871137 18 H s 145 -2.607339 6 C s 335 -2.300546 13 C px 172 2.002174 7 C s 226 -1.980636 9 C s 37 -1.253179 2 N s 380 1.214414 15 H s 118 1.182301 5 C s 174 -1.027015 7 C py Vector 290 Occ=0.000000D+00 E= 3.383277D+00 MO Center= 1.1D+00, -4.3D-01, 1.9D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 3.248126 5 C s 410 -2.654815 18 H s 91 -2.109817 4 C s 146 1.939224 6 C px 145 -1.921088 6 C s 335 -1.924757 13 C px 226 -1.774788 9 C s 172 1.633164 7 C s 120 1.356864 5 C py 334 1.290004 13 C s Vector 291 Occ=0.000000D+00 E= 3.399966D+00 MO Center= 4.3D-01, -4.7D-01, 2.1D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.910670 13 C s 336 4.795142 13 C py 145 -4.198314 6 C s 174 -3.486600 7 C py 228 3.475113 9 C py 410 -3.336698 18 H s 227 3.270806 9 C px 226 -3.125360 9 C s 229 2.911105 9 C pz 41 -2.501862 2 N s Vector 292 Occ=0.000000D+00 E= 3.432462D+00 MO Center= 6.1D-01, 3.4D-03, 1.6D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.588816 9 C s 37 2.538949 2 N s 91 -2.525746 4 C s 149 2.037267 6 C s 253 -2.000943 10 N s 95 -1.733611 4 C s 185 1.331620 7 C d -2 334 -1.320426 13 C s 340 -1.065855 13 C py 97 1.034121 4 C py Vector 293 Occ=0.000000D+00 E= 3.435622D+00 MO Center= 8.6D-01, -4.0D-01, 1.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 5.134588 13 C s 149 -3.218883 6 C s 145 -3.009562 6 C s 95 2.944068 4 C s 91 -2.674583 4 C s 226 -2.485916 9 C s 93 -2.104420 4 C py 232 1.805087 9 C py 228 1.594991 9 C py 162 1.456379 6 C d 2 Vector 294 Occ=0.000000D+00 E= 3.462998D+00 MO Center= 7.5D-01, -2.3D-01, 1.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.687189 4 C s 118 -4.034760 5 C s 92 2.261947 4 C px 119 2.059786 5 C px 172 -1.755759 7 C s 390 1.561825 16 H s 146 -1.535511 6 C px 145 1.456436 6 C s 174 1.252584 7 C py 95 1.222411 4 C s Vector 295 Occ=0.000000D+00 E= 3.484809D+00 MO Center= 1.2D+00, -8.3D-01, 1.1D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.068029 5 C s 226 -3.992044 9 C s 145 3.418066 6 C s 173 -2.878889 7 C px 334 -2.848048 13 C s 93 2.818506 4 C py 336 2.343129 13 C py 92 -2.004497 4 C px 380 -1.981598 15 H s 150 1.912155 6 C px Vector 296 Occ=0.000000D+00 E= 3.501832D+00 MO Center= 7.6D-01, -3.5D-01, 1.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.832967 5 C s 92 -3.467363 4 C px 93 2.961585 4 C py 336 2.818668 13 C py 119 -1.923748 5 C px 38 1.718746 2 N px 39 -1.579521 2 N py 41 1.561192 2 N s 410 -1.568094 18 H s 14 -1.477443 1 O s Vector 297 Occ=0.000000D+00 E= 3.520699D+00 MO Center= 5.7D-01, -3.4D-02, 1.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.841081 4 C s 149 -3.654223 6 C s 91 -3.086983 4 C s 227 2.844852 9 C px 173 2.662294 7 C px 334 2.362055 13 C s 253 2.137542 10 N s 337 1.921827 13 C pz 150 1.827407 6 C px 172 -1.769359 7 C s Vector 298 Occ=0.000000D+00 E= 3.542913D+00 MO Center= 5.1D-01, -3.2D-01, 3.1D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.572084 5 C s 337 2.417107 13 C pz 91 -1.996585 4 C s 145 -1.901641 6 C s 226 -1.893127 9 C s 162 1.860927 6 C d 2 199 1.818987 8 O s 131 1.728397 5 C d -2 334 1.727259 13 C s 104 1.647780 4 C d -2 Vector 299 Occ=0.000000D+00 E= 3.561752D+00 MO Center= 5.8D-01, -1.5D-01, 1.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.686769 4 C s 118 -4.513880 5 C s 172 -3.870565 7 C s 334 3.551431 13 C s 119 2.596065 5 C px 95 -2.494018 4 C s 149 2.344258 6 C s 146 -2.225997 6 C px 410 -2.014993 18 H s 92 1.829412 4 C px Vector 300 Occ=0.000000D+00 E= 3.592414D+00 MO Center= 9.8D-01, -8.4D-02, 2.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.339985 6 C s 172 -3.942751 7 C s 199 3.079023 8 O s 173 -2.484379 7 C px 226 -2.238547 9 C s 253 2.066899 10 N s 124 -1.728418 5 C py 410 1.648134 18 H s 41 1.597401 2 N s 91 1.601483 4 C s Vector 301 Occ=0.000000D+00 E= 3.614174D+00 MO Center= 9.9D-01, -1.3D-01, 2.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.548056 6 C s 95 4.248920 4 C s 228 -3.024594 9 C py 41 -2.777214 2 N s 174 2.741526 7 C py 172 -2.496526 7 C s 257 2.356441 10 N s 226 1.839391 9 C s 203 -1.779154 8 O s 334 -1.727953 13 C s Vector 302 Occ=0.000000D+00 E= 3.644528D+00 MO Center= 8.9D-01, -3.2D-02, 2.4D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.351725 6 C s 149 -3.920290 6 C s 95 3.512401 4 C s 172 -2.751922 7 C s 146 -2.637203 6 C px 174 1.750179 7 C py 227 -1.584656 9 C px 123 1.538859 5 C px 199 1.398406 8 O s 178 -1.355015 7 C py Vector 303 Occ=0.000000D+00 E= 3.681699D+00 MO Center= 9.1D-01, -4.6D-01, 8.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.148408 4 C s 118 -2.624753 5 C s 336 1.840180 13 C py 95 -1.650092 4 C s 149 1.424487 6 C s 226 -1.416386 9 C s 227 1.363269 9 C px 145 1.230472 6 C s 335 -1.184329 13 C px 257 1.053635 10 N s Vector 304 Occ=0.000000D+00 E= 3.688601D+00 MO Center= 3.4D-01, -2.3D-02, 4.9D-03, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.008960 4 C s 149 4.020607 6 C s 95 -3.595735 4 C s 227 -3.061955 9 C px 253 -2.880517 10 N s 37 -2.660640 2 N s 365 -2.158443 14 O s 337 -2.058091 13 C pz 226 1.951091 9 C s 361 -1.938815 14 O s Vector 305 Occ=0.000000D+00 E= 3.698052D+00 MO Center= 1.1D+00, -1.6D-01, 2.4D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 3.025703 4 C px 226 2.819681 9 C s 149 2.767471 6 C s 336 -2.513968 13 C py 91 2.446208 4 C s 145 -2.437869 6 C s 95 -2.224276 4 C s 118 -1.787166 5 C s 93 -1.736429 4 C py 228 -1.727366 9 C py Vector 306 Occ=0.000000D+00 E= 3.722515D+00 MO Center= 8.2D-01, -3.3D-01, 1.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.303920 6 C s 118 -7.108596 5 C s 226 -3.934299 9 C s 149 -3.324406 6 C s 120 -2.874670 5 C py 95 2.678624 4 C s 146 -2.389500 6 C px 410 1.716218 18 H s 91 1.693495 4 C s 335 1.696125 13 C px Vector 307 Occ=0.000000D+00 E= 3.755767D+00 MO Center= 5.5D-01, -4.1D-01, -8.8D-03, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.534115 5 C s 91 -4.731200 4 C s 95 4.608547 4 C s 149 -4.049562 6 C s 41 -2.793401 2 N s 93 -2.521556 4 C py 334 2.452649 13 C s 120 2.212680 5 C py 340 1.955644 13 C py 226 -1.846430 9 C s Vector 308 Occ=0.000000D+00 E= 3.760782D+00 MO Center= 6.7D-01, -1.8D-01, 1.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.613936 6 C s 118 -2.811777 5 C s 91 -2.162594 4 C s 174 1.962957 7 C py 172 -1.837066 7 C s 149 -1.732061 6 C s 146 -1.694264 6 C px 95 1.438122 4 C s 41 1.244342 2 N s 334 1.206169 13 C s Vector 309 Occ=0.000000D+00 E= 3.766684D+00 MO Center= 1.3D-01, -5.4D-02, -1.3D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 -3.662152 13 C py 172 3.406693 7 C s 93 -2.933635 4 C py 227 -2.837269 9 C px 92 2.263590 4 C px 91 -2.186275 4 C s 118 -1.938136 5 C s 229 -1.943161 9 C pz 228 -1.723440 9 C py 226 1.454821 9 C s Vector 310 Occ=0.000000D+00 E= 3.789337D+00 MO Center= 3.5D-01, -2.1D-01, -9.5D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.880604 13 C s 226 -5.123973 9 C s 337 3.944128 13 C pz 410 -3.562554 18 H s 149 -3.512801 6 C s 95 3.002176 4 C s 361 2.662695 14 O s 118 -2.004211 5 C s 333 1.934967 13 C pz 91 -1.764182 4 C s Vector 311 Occ=0.000000D+00 E= 3.809575D+00 MO Center= 4.9D-01, 8.9D-03, 1.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.506933 5 C s 172 -6.533450 7 C s 92 -5.652666 4 C px 336 4.919456 13 C py 227 4.058986 9 C px 119 -3.070889 5 C px 145 2.399192 6 C s 226 -2.349001 9 C s 253 1.927589 10 N s 93 1.917889 4 C py Vector 312 Occ=0.000000D+00 E= 3.830333D+00 MO Center= 5.5D-01, -6.9D-01, -6.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.408576 4 C s 334 -2.482690 13 C s 118 -2.172484 5 C s 336 1.825486 13 C py 149 -1.791772 6 C s 410 1.760536 18 H s 174 -1.714357 7 C py 120 -1.671902 5 C py 172 1.539726 7 C s 147 -1.528304 6 C py Vector 313 Occ=0.000000D+00 E= 3.833730D+00 MO Center= 4.0D-01, -1.6D-01, 9.8D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.658950 4 C s 172 -2.921745 7 C s 334 -2.722857 13 C s 336 2.407960 13 C py 227 2.181760 9 C px 93 2.023520 4 C py 175 1.339321 7 C pz 41 -1.228317 2 N s 410 1.232488 18 H s 233 -1.155888 9 C pz Vector 314 Occ=0.000000D+00 E= 3.855251D+00 MO Center= 7.1D-01, -4.1D-01, 5.4D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -7.149640 9 C s 91 6.824172 4 C s 172 4.728613 7 C s 119 3.199587 5 C px 227 -2.819429 9 C px 145 -2.643292 6 C s 41 -2.596581 2 N s 173 -2.475523 7 C px 118 -2.015145 5 C s 92 1.926007 4 C px Vector 315 Occ=0.000000D+00 E= 3.866201D+00 MO Center= 5.4D-01, 3.9D-01, 2.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.191625 7 C s 226 -6.824328 9 C s 145 -6.033101 6 C s 334 5.142146 13 C s 118 4.928031 5 C s 174 -3.734213 7 C py 228 2.766660 9 C py 92 -2.605235 4 C px 91 -2.568476 4 C s 146 2.478909 6 C px Vector 316 Occ=0.000000D+00 E= 3.923564D+00 MO Center= 1.3D+00, 2.7D-01, 4.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 2.866616 7 C s 91 2.394681 4 C s 226 -2.091155 9 C s 227 -1.604498 9 C px 173 -1.375215 7 C px 334 -1.333860 13 C s 118 -1.287508 5 C s 149 1.237896 6 C s 95 -1.058899 4 C s 199 0.993340 8 O s Vector 317 Occ=0.000000D+00 E= 3.930962D+00 MO Center= 8.2D-01, -2.9D-02, 1.8D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 6.255529 6 C s 334 -6.148573 13 C s 226 6.064116 9 C s 172 -5.939457 7 C s 118 -5.669624 5 C s 91 3.473652 4 C s 174 3.212122 7 C py 228 -2.932262 9 C py 146 -2.840364 6 C px 390 2.787728 16 H s Vector 318 Occ=0.000000D+00 E= 3.964189D+00 MO Center= 7.4D-01, 5.6D-01, 4.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.267502 13 C s 95 3.379037 4 C s 149 -3.148211 6 C s 91 -1.756947 4 C s 199 -1.666578 8 O s 173 1.514344 7 C px 231 1.503630 9 C px 118 1.461726 5 C s 108 1.425615 4 C d 2 150 1.406645 6 C px Vector 319 Occ=0.000000D+00 E= 3.980877D+00 MO Center= 3.3D-01, -3.7D-01, 5.6D-03, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.756299 6 C s 95 3.521775 4 C s 334 2.266223 13 C s 335 1.758614 13 C px 91 -1.746016 4 C s 172 1.740611 7 C s 108 1.492577 4 C d 2 145 -1.480885 6 C s 231 1.179839 9 C px 118 1.138631 5 C s Vector 320 Occ=0.000000D+00 E= 4.010776D+00 MO Center= 1.2D-01, -4.0D-01, -4.9D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.549507 7 C s 91 -2.890034 4 C s 226 -2.878632 9 C s 118 2.607117 5 C s 227 -2.371925 9 C px 173 -2.311418 7 C px 145 -2.155428 6 C s 149 -2.095071 6 C s 95 2.055502 4 C s 119 -1.584679 5 C px Vector 321 Occ=0.000000D+00 E= 4.013517D+00 MO Center= -3.0D-01, 2.6D-01, 3.6D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.149508 6 C s 95 3.837008 4 C s 226 -3.521225 9 C s 41 -2.012577 2 N s 336 1.662231 13 C py 92 -1.650585 4 C px 172 1.658818 7 C s 231 1.501385 9 C px 118 1.489692 5 C s 334 1.429181 13 C s Vector 322 Occ=0.000000D+00 E= 4.038388D+00 MO Center= 1.7D-01, -1.5D-01, -2.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.007652 6 C s 95 4.726291 4 C s 226 3.583063 9 C s 334 -3.525309 13 C s 162 3.046185 6 C d 2 232 3.004915 9 C py 380 2.437328 15 H s 135 2.275472 5 C d 2 390 -2.153645 16 H s 131 2.090509 5 C d -2 Vector 323 Occ=0.000000D+00 E= 4.081783D+00 MO Center= -1.2D-01, 1.6D-01, -5.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.383732 4 C s 334 2.213738 13 C s 149 1.796442 6 C s 119 1.747984 5 C px 226 -1.698160 9 C s 227 1.625278 9 C px 95 -1.610498 4 C s 172 -1.423830 7 C s 41 -1.416171 2 N s 145 -1.407279 6 C s Vector 324 Occ=0.000000D+00 E= 4.082763D+00 MO Center= 2.6D-01, 3.4D-01, -8.5D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.410254 13 C s 227 3.456272 9 C px 118 -3.290280 5 C s 173 2.962714 7 C px 149 -2.605563 6 C s 95 2.524754 4 C s 147 -2.347668 6 C py 336 1.973804 13 C py 203 -1.926415 8 O s 253 1.713750 10 N s Vector 325 Occ=0.000000D+00 E= 4.104911D+00 MO Center= 1.5D+00, -4.3D-01, 1.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 2.413752 6 C s 226 2.156933 9 C s 172 -1.782488 7 C s 118 -1.581914 5 C s 173 1.238473 7 C px 380 -1.148028 15 H s 147 -1.125638 6 C py 390 -1.104248 16 H s 257 0.963141 10 N s 116 -0.949712 5 C py Vector 326 Occ=0.000000D+00 E= 4.111255D+00 MO Center= 1.6D+00, -4.3D-01, 2.4D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 2.875417 7 C s 145 -2.564495 6 C s 118 1.790704 5 C s 41 1.658338 2 N s 92 -1.638295 4 C px 380 1.433426 15 H s 334 -1.396691 13 C s 91 -1.265751 4 C s 226 -1.243057 9 C s 231 -1.198050 9 C px Vector 327 Occ=0.000000D+00 E= 4.125056D+00 MO Center= 2.3D-01, 2.3D-01, -1.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.943068 6 C s 95 -5.118682 4 C s 334 3.911796 13 C s 227 2.141700 9 C px 93 -1.680882 4 C py 340 -1.687861 13 C py 390 1.648728 16 H s 92 1.574192 4 C px 178 1.561540 7 C py 123 -1.518848 5 C px Vector 328 Occ=0.000000D+00 E= 4.155377D+00 MO Center= 1.6D+00, -1.5D+00, 2.2D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.136605 6 C s 95 -1.844504 4 C s 227 -1.161379 9 C px 253 -1.131373 10 N s 334 1.106659 13 C s 177 -0.993606 7 C px 93 -0.987025 4 C py 385 -0.891333 15 H pz 173 -0.885101 7 C px 104 0.840685 4 C d -2 Vector 329 Occ=0.000000D+00 E= 4.169650D+00 MO Center= 8.1D-01, -4.6D-01, 9.7D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.190524 6 C s 257 -2.297506 10 N s 95 -2.040051 4 C s 173 -1.897702 7 C px 227 -1.889924 9 C px 253 -1.808797 10 N s 118 -1.717915 5 C s 226 1.620796 9 C s 239 -1.567314 9 C d -2 177 -1.531883 7 C px Vector 330 Occ=0.000000D+00 E= 4.204900D+00 MO Center= 1.2D+00, 3.9D-01, 4.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.864483 4 C s 172 -3.703277 7 C s 334 -2.897646 13 C s 226 2.833863 9 C s 228 -2.670284 9 C py 37 -2.545605 2 N s 95 -2.458373 4 C s 257 2.410133 10 N s 149 2.255749 6 C s 118 -2.036451 5 C s Vector 331 Occ=0.000000D+00 E= 4.241556D+00 MO Center= -2.5D-01, 3.1D-01, -3.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.734632 4 C s 118 -2.826924 5 C s 334 -2.716184 13 C s 149 2.258150 6 C s 253 2.208528 10 N s 226 -1.983979 9 C s 95 -1.938741 4 C s 172 1.819076 7 C s 228 -1.657438 9 C py 37 -1.555069 2 N s Vector 332 Occ=0.000000D+00 E= 4.277476D+00 MO Center= 4.0D-01, -1.3D-01, 9.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 2.908520 6 C s 91 2.281215 4 C s 334 -2.166629 13 C s 335 -1.932850 13 C px 41 -1.834612 2 N s 172 -1.624491 7 C s 93 1.465520 4 C py 337 -1.455438 13 C pz 37 1.304626 2 N s 257 1.309853 10 N s Vector 333 Occ=0.000000D+00 E= 4.299941D+00 MO Center= 5.2D-01, 3.8D-01, -6.1D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.999185 7 C s 226 -6.232016 9 C s 91 -3.017312 4 C s 334 2.493865 13 C s 380 2.392789 15 H s 41 2.232179 2 N s 335 2.231777 13 C px 145 -2.114759 6 C s 199 -1.967829 8 O s 253 1.714617 10 N s Vector 334 Occ=0.000000D+00 E= 4.352403D+00 MO Center= 1.2D+00, 7.0D-01, 5.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.855284 6 C s 95 4.458568 4 C s 145 -2.913609 6 C s 150 2.120996 6 C px 178 -1.966945 7 C py 401 -1.959007 17 H s 203 1.846254 8 O s 231 1.674247 9 C px 131 -1.663503 5 C d -2 118 1.634340 5 C s Vector 335 Occ=0.000000D+00 E= 4.364461D+00 MO Center= 2.2D-01, -5.2D-01, -1.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.182348 6 C s 118 -6.366476 5 C s 172 -5.828526 7 C s 334 -5.436853 13 C s 226 5.144569 9 C s 91 4.272662 4 C s 174 2.807659 7 C py 146 -2.594492 6 C px 120 -2.442575 5 C py 228 -2.435976 9 C py Vector 336 Occ=0.000000D+00 E= 4.392695D+00 MO Center= 5.5D-01, 2.9D-01, 2.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.810155 6 C s 95 4.170111 4 C s 149 -4.031506 6 C s 118 -3.969697 5 C s 390 -3.112106 16 H s 162 2.881822 6 C d 2 91 2.473744 4 C s 185 -2.118804 7 C d -2 334 -2.126911 13 C s 120 -2.038436 5 C py Vector 337 Occ=0.000000D+00 E= 4.417479D+00 MO Center= -7.8D-01, 6.5D-01, -1.0D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.162379 6 C s 95 4.709223 4 C s 118 -4.599840 5 C s 226 4.404528 9 C s 91 3.127432 4 C s 172 -2.525841 7 C s 173 2.401807 7 C px 334 -2.227413 13 C s 227 1.977956 9 C px 421 -1.902314 19 H s Vector 338 Occ=0.000000D+00 E= 4.428666D+00 MO Center= 8.0D-01, -7.2D-01, -1.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.400719 7 C s 118 4.586599 5 C s 119 -3.776991 5 C px 92 -3.357229 4 C px 145 -3.196798 6 C s 147 -2.867183 6 C py 91 -2.780426 4 C s 336 2.215342 13 C py 226 -2.102667 9 C s 93 1.712762 4 C py Vector 339 Occ=0.000000D+00 E= 4.451741D+00 MO Center= 9.2D-01, -1.4D-01, -7.6D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.360007 4 C s 173 -5.160041 7 C px 226 -4.831200 9 C s 147 4.584088 6 C py 119 3.582766 5 C px 145 3.238732 6 C s 174 2.950041 7 C py 227 -2.834601 9 C px 118 -2.220895 5 C s 365 2.148219 14 O s Vector 340 Occ=0.000000D+00 E= 4.497891D+00 MO Center= -8.1D-01, -8.6D-02, 3.5D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 7.476513 13 C py 91 6.433781 4 C s 93 4.863583 4 C py 95 -4.213374 4 C s 149 3.814584 6 C s 227 3.589229 9 C px 335 -3.159302 13 C px 120 -2.463493 5 C py 41 2.239400 2 N s 92 -2.195819 4 C px Vector 341 Occ=0.000000D+00 E= 4.537532D+00 MO Center= 1.0D+00, 2.1D-01, 3.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.797058 5 C s 145 -4.737641 6 C s 173 -4.578501 7 C px 226 -4.268271 9 C s 147 4.076107 6 C py 172 3.855707 7 C s 227 -3.678726 9 C px 119 2.735983 5 C px 120 2.678408 5 C py 174 2.360176 7 C py Vector 342 Occ=0.000000D+00 E= 4.625013D+00 MO Center= -6.9D-02, -4.6D-01, 4.0D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 3.087800 4 C px 336 -2.599733 13 C py 119 2.566168 5 C px 173 -2.399733 7 C px 93 -1.881565 4 C py 177 -1.876565 7 C px 227 -1.756853 9 C px 258 -1.749732 10 N px 147 1.698158 6 C py 311 1.499630 12 O s Vector 343 Occ=0.000000D+00 E= 4.658808D+00 MO Center= -1.9D-01, 2.6D-01, 2.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.543199 13 C s 149 2.903769 6 C s 145 -2.842664 6 C s 95 -2.826589 4 C s 284 2.359428 11 O s 119 2.153955 5 C px 185 -2.033446 7 C d -2 227 1.996229 9 C px 14 -1.940000 1 O s 258 1.845272 10 N px Vector 344 Occ=0.000000D+00 E= 4.698050D+00 MO Center= -3.3D-02, -3.2D-01, -2.1D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.413914 6 C s 149 -2.361904 6 C s 95 2.226895 4 C s 390 -1.929320 16 H s 231 1.919603 9 C px 336 1.873432 13 C py 42 -1.512094 2 N px 14 1.503589 1 O s 150 1.486667 6 C px 93 1.318050 4 C py Vector 345 Occ=0.000000D+00 E= 4.759877D+00 MO Center= 7.3D-01, -8.5D-01, 9.5D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.700639 5 C s 149 -5.115372 6 C s 95 4.905511 4 C s 91 -4.218953 4 C s 145 -4.056262 6 C s 380 -3.705795 15 H s 131 -2.534709 5 C d -2 174 -2.212841 7 C py 162 -1.937981 6 C d 2 178 -1.904964 7 C py Vector 346 Occ=0.000000D+00 E= 4.897719D+00 MO Center= 3.0D-01, 8.1D-01, 4.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 6.255526 9 C s 253 -4.131352 10 N s 145 -2.919749 6 C s 150 -2.228449 6 C px 149 2.173896 6 C s 334 -2.158538 13 C s 390 2.060243 16 H s 91 2.012471 4 C s 257 -1.958425 10 N s 95 -1.941334 4 C s Vector 347 Occ=0.000000D+00 E= 4.900719D+00 MO Center= -5.0D-01, -1.1D+00, -2.8D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.872767 4 C s 37 -3.738525 2 N s 95 -3.379224 4 C s 149 3.224530 6 C s 226 -2.461752 9 C s 253 2.406454 10 N s 89 -1.514559 4 C py 334 -1.456368 13 C s 39 -1.430775 2 N py 231 -1.188200 9 C px Vector 348 Occ=0.000000D+00 E= 5.030651D+00 MO Center= -4.7D-01, 8.2D-01, 3.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.959472 9 C s 334 -2.337866 13 C s 91 1.802253 4 C s 145 1.498612 6 C s 253 -1.271193 10 N s 149 1.079841 6 C s 337 -1.036440 13 C pz 118 -0.965028 5 C s 120 -0.949071 5 C py 124 -0.887485 5 C py Vector 349 Occ=0.000000D+00 E= 5.038093D+00 MO Center= -6.5D-01, -1.6D+00, -4.5D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -1.590304 6 C s 95 1.545812 4 C s 226 -1.302687 9 C s 37 -0.877939 2 N s 48 0.870047 2 N d 1 91 0.853047 4 C s 53 -0.837825 2 N d 1 172 0.838685 7 C s 348 0.522738 13 C d -1 105 0.517601 4 C d -1 Vector 350 Occ=0.000000D+00 E= 5.053171D+00 MO Center= 6.5D-01, -4.9D-01, 1.5D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.163397 6 C s 334 -3.836449 13 C s 91 2.159573 4 C s 174 2.142247 7 C py 149 1.860791 6 C s 228 -1.650690 9 C py 226 1.624865 9 C s 172 -1.519704 7 C s 257 1.396088 10 N s 124 -1.369685 5 C py Vector 351 Occ=0.000000D+00 E= 5.068938D+00 MO Center= -6.7D-01, -1.5D-01, -9.6D-03, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -1.968665 6 C s 95 1.886294 4 C s 226 1.805563 9 C s 172 -1.736864 7 C s 334 1.104964 13 C s 91 -0.865466 4 C s 253 -0.836795 10 N s 37 0.789130 2 N s 92 0.791207 4 C px 227 0.749035 9 C px Vector 352 Occ=0.000000D+00 E= 5.073171D+00 MO Center= -3.9D-01, 1.7D-02, 9.1D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.600996 7 C s 226 -1.371220 9 C s 145 -1.033143 6 C s 410 0.993021 18 H s 411 0.772144 18 H s 334 -0.734056 13 C s 124 0.721419 5 C py 227 -0.715767 9 C px 365 0.645409 14 O s 97 -0.606942 4 C py Vector 353 Occ=0.000000D+00 E= 5.187995D+00 MO Center= 1.1D+00, 1.6D+00, 9.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.173636 4 C s 149 -3.150889 6 C s 340 1.180036 13 C py 177 1.080404 7 C px 198 1.084744 8 O pz 179 -1.072021 7 C pz 311 -0.962782 12 O s 194 -0.869993 8 O pz 233 0.865505 9 C pz 202 -0.843913 8 O pz Vector 354 Occ=0.000000D+00 E= 5.205396D+00 MO Center= 5.5D-01, -1.4D+00, -1.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.345195 5 C s 226 -1.654642 9 C s 14 1.445562 1 O s 124 -1.438757 5 C py 145 -1.441366 6 C s 336 1.310600 13 C py 334 -1.218157 13 C s 68 -1.093907 3 O s 172 1.060962 7 C s 150 -1.035898 6 C px Vector 355 Occ=0.000000D+00 E= 5.219764D+00 MO Center= -2.8D-01, -7.2D-01, 5.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.988186 6 C s 95 2.785920 4 C s 231 1.119040 9 C px 9 1.011179 1 O pz 5 -0.824870 1 O pz 178 -0.787521 7 C py 233 0.777071 9 C pz 306 -0.654226 12 O pz 13 -0.635884 1 O pz 179 -0.614785 7 C pz Vector 356 Occ=0.000000D+00 E= 5.226306D+00 MO Center= 1.7D-02, 8.4D-02, 3.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 1.117867 12 O s 233 1.033384 9 C pz 149 -1.008134 6 C s 341 -0.975126 13 C pz 232 0.958112 9 C py 259 -0.948004 10 N py 9 -0.881741 1 O pz 95 0.879015 4 C s 306 -0.758357 12 O pz 257 -0.729839 10 N s Vector 357 Occ=0.000000D+00 E= 5.228943D+00 MO Center= 1.3D-01, 2.5D-01, 2.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -2.020362 9 C s 95 1.976773 4 C s 149 -1.939327 6 C s 336 1.738419 13 C py 91 1.404227 4 C s 92 -1.387579 4 C px 143 -1.184468 6 C py 332 1.181629 13 C py 253 1.171476 10 N s 37 -1.144516 2 N s Vector 358 Occ=0.000000D+00 E= 5.239468D+00 MO Center= -1.1D+00, -1.3D+00, -4.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.496317 6 C s 95 2.466367 4 C s 68 1.551145 3 O s 226 -1.366854 9 C s 42 1.340540 2 N px 91 1.236577 4 C s 336 1.227525 13 C py 124 1.103109 5 C py 14 -1.003131 1 O s 232 0.993423 9 C py Vector 359 Occ=0.000000D+00 E= 5.247741D+00 MO Center= -1.5D+00, -6.9D-01, -3.9D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.004602 6 C s 95 3.759258 4 C s 68 1.536678 3 O s 178 -1.503838 7 C py 118 -1.367862 5 C s 284 1.333702 11 O s 41 -1.265494 2 N s 177 1.203156 7 C px 232 1.182960 9 C py 63 -1.074988 3 O pz Vector 360 Occ=0.000000D+00 E= 5.261916D+00 MO Center= -1.2D+00, 1.1D+00, 1.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.126713 3 O s 42 1.745594 2 N px 14 -1.251780 1 O s 311 -1.055824 12 O s 258 1.012210 10 N px 336 0.987006 13 C py 41 -0.909626 2 N s 123 0.911803 5 C px 279 0.906614 11 O pz 284 0.836652 11 O s Vector 361 Occ=0.000000D+00 E= 5.268122D+00 MO Center= -1.6D-01, 1.8D+00, 8.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 2.974784 12 O s 149 -2.113896 6 C s 259 -1.887150 10 N py 95 1.845873 4 C s 260 -1.758254 10 N pz 226 -1.607774 9 C s 253 1.575035 10 N s 284 -1.530321 11 O s 91 1.342484 4 C s 227 1.295153 9 C px Vector 362 Occ=0.000000D+00 E= 5.283777D+00 MO Center= 3.6D-01, -2.1D+00, -3.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.711716 6 C s 95 -5.089912 4 C s 14 3.426529 1 O s 43 2.982768 2 N py 68 -2.362606 3 O s 123 -2.234567 5 C px 42 -1.792965 2 N px 177 -1.791156 7 C px 232 -1.685702 9 C py 97 -1.641996 4 C py Vector 363 Occ=0.000000D+00 E= 5.316981D+00 MO Center= -7.2D-01, -1.4D+00, -5.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.090633 6 C s 95 -3.471905 4 C s 41 -2.959964 2 N s 68 1.729538 3 O s 37 1.666687 2 N s 104 -1.626591 4 C d -2 380 -1.608349 15 H s 226 1.355974 9 C s 177 -1.338412 7 C px 96 -1.251276 4 C px Vector 364 Occ=0.000000D+00 E= 5.336871D+00 MO Center= -4.7D-01, 7.0D-01, 2.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 2.542820 11 O s 258 1.912400 10 N px 257 -1.779984 10 N s 118 1.747439 5 C s 226 -1.740336 9 C s 149 1.415848 6 C s 91 -1.407658 4 C s 340 1.262967 13 C py 93 -1.245066 4 C py 145 -1.247380 6 C s Vector 365 Occ=0.000000D+00 E= 5.343178D+00 MO Center= -7.1D-01, 6.4D-01, 8.8D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.677480 4 C s 284 4.284062 11 O s 149 -4.023168 6 C s 257 -3.350107 10 N s 340 3.263275 13 C py 258 3.057820 10 N px 91 2.380384 4 C s 226 2.105078 9 C s 172 -2.035874 7 C s 177 2.027983 7 C px Vector 366 Occ=0.000000D+00 E= 5.389312D+00 MO Center= 1.1D-01, -2.1D-01, 8.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 2.175690 10 N s 143 1.959543 6 C py 115 1.757866 5 C px 169 -1.625485 7 C px 223 -1.605671 9 C px 88 1.543498 4 C px 41 -1.452228 2 N s 173 -1.341104 7 C px 227 -1.223641 9 C px 147 1.184288 6 C py Vector 367 Occ=0.000000D+00 E= 5.411179D+00 MO Center= -8.7D-01, 2.1D-01, -1.4D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -2.796070 3 O s 41 2.630937 2 N s 340 2.125366 13 C py 42 -2.101860 2 N px 336 -2.096443 13 C py 91 -1.488850 4 C s 339 1.494397 13 C px 358 -1.272940 14 O px 93 -1.180971 4 C py 412 1.167131 18 H s Vector 368 Occ=0.000000D+00 E= 5.653191D+00 MO Center= -6.2D-01, 4.1D-01, 1.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.957159 13 C s 95 2.539696 4 C s 41 -2.411477 2 N s 257 -2.349187 10 N s 149 -2.154645 6 C s 228 1.939289 9 C py 93 -1.764713 4 C py 255 1.532852 10 N py 232 1.493262 9 C py 50 -1.420158 2 N d -2 Vector 369 Occ=0.000000D+00 E= 5.675483D+00 MO Center= -7.6D-01, 3.8D-01, -2.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.307260 10 N s 149 -2.209806 6 C s 311 -1.853253 12 O s 172 -1.830908 7 C s 95 1.732680 4 C s 231 1.708255 9 C px 173 1.536235 7 C px 334 -1.512684 13 C s 227 1.491483 9 C px 226 1.429965 9 C s Vector 370 Occ=0.000000D+00 E= 5.692268D+00 MO Center= -5.6D-01, -2.5D-01, -8.9D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.128024 2 N s 93 2.009371 4 C py 172 1.940109 7 C s 39 1.816761 2 N py 255 1.571785 10 N py 50 1.424128 2 N d -2 97 1.388239 4 C py 257 -1.364027 10 N s 228 1.354010 9 C py 239 -1.323389 9 C d -2 Vector 371 Occ=0.000000D+00 E= 5.725420D+00 MO Center= -8.5D-01, 1.6D-01, -1.0D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.600032 9 C s 118 -1.865598 5 C s 257 -1.739229 10 N s 334 -1.687417 13 C s 91 1.513611 4 C s 41 1.498654 2 N s 361 -1.448024 14 O s 341 1.383658 13 C pz 365 1.359229 14 O s 360 -1.349126 14 O pz Vector 372 Occ=0.000000D+00 E= 5.749708D+00 MO Center= -4.6D-01, -7.7D-01, -1.6D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.089027 13 C s 54 2.112103 2 N d 2 311 -1.909436 12 O s 108 1.791996 4 C d 2 14 -1.729788 1 O s 257 1.715937 10 N s 226 1.692297 9 C s 104 1.447018 4 C d -2 172 -1.314578 7 C s 173 1.266651 7 C px Vector 373 Occ=0.000000D+00 E= 5.838103D+00 MO Center= 1.6D+00, 1.4D+00, 9.9D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.128971 4 C s 149 -4.071536 6 C s 199 -3.695652 8 O s 257 -3.028818 10 N s 232 2.485445 9 C py 178 -1.908777 7 C py 334 -1.870731 13 C s 91 1.774409 4 C s 172 1.752968 7 C s 174 1.685189 7 C py Vector 374 Occ=0.000000D+00 E= 6.195978D+00 MO Center= -8.5D-01, -9.3D-02, -1.2D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.092224 4 C s 95 -3.227192 4 C s 149 3.054905 6 C s 336 2.686848 13 C py 37 -1.922005 2 N s 420 -1.644699 19 H s 359 1.416426 14 O py 340 -1.358005 13 C py 257 1.339395 10 N s 253 -1.197892 10 N s Vector 375 Occ=0.000000D+00 E= 6.213786D+00 MO Center= -7.1D-01, 7.7D-01, -1.6D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.204161 9 C s 95 -2.672807 4 C s 41 2.613542 2 N s 334 -2.595300 13 C s 149 2.444151 6 C s 253 -2.424687 10 N s 336 -2.227380 13 C py 257 2.179008 10 N s 280 1.978965 11 O s 227 -1.785653 9 C px Vector 376 Occ=0.000000D+00 E= 6.245051D+00 MO Center= -8.5D-01, -5.5D-01, -2.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 2.750967 2 N s 95 2.663242 4 C s 149 -2.673377 6 C s 253 -2.419010 10 N s 41 -2.306515 2 N s 226 2.184833 9 C s 91 -2.131800 4 C s 64 -1.800032 3 O s 257 1.791420 10 N s 10 -1.718382 1 O s Vector 377 Occ=0.000000D+00 E= 6.345680D+00 MO Center= 2.0D+00, 1.5D+00, 1.1D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.642984 6 C s 95 -2.315756 4 C s 196 1.945254 8 O px 185 1.818686 7 C d -2 162 -1.597826 6 C d 2 390 1.506133 16 H s 227 1.337262 9 C px 172 -1.257713 7 C s 177 -1.169902 7 C px 170 1.144850 7 C py Vector 378 Occ=0.000000D+00 E= 6.505595D+00 MO Center= -7.6D-01, 1.7D+00, 6.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 3.182567 12 O s 280 -2.559136 11 O s 311 -2.414156 12 O s 227 2.136911 9 C px 284 1.818027 11 O s 172 -1.727549 7 C s 254 -1.587053 10 N px 334 1.515496 13 C s 258 1.501342 10 N px 250 -1.461130 10 N px Vector 379 Occ=0.000000D+00 E= 6.518461D+00 MO Center= -9.5D-01, -2.0D+00, -5.5D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.086274 13 C s 64 -3.045579 3 O s 10 2.844538 1 O s 118 -2.158633 5 C s 38 -1.998312 2 N px 92 1.967916 4 C px 14 -1.930741 1 O s 68 1.902812 3 O s 34 -1.802818 2 N px 93 -1.507734 4 C py Vector 380 Occ=0.000000D+00 E= 6.930736D+00 MO Center= -3.8D-01, -3.4D+00, -7.9D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.871962 1 O d 1 41 -0.440871 2 N s 26 -0.429211 1 O d 1 20 -0.426974 1 O d 0 73 0.350101 3 O d -1 149 -0.347574 6 C s 91 0.334052 4 C s 19 -0.320295 1 O d -1 95 0.283776 4 C s 337 0.265319 13 C pz Vector 381 Occ=0.000000D+00 E= 6.941333D+00 MO Center= -2.8D-01, 2.9D+00, 1.3D+00, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -0.742417 13 C s 318 0.728326 12 O d 1 257 0.623468 10 N s 319 0.577876 12 O d 2 228 -0.452032 9 C py 149 -0.409793 6 C s 316 0.405861 12 O d -1 254 0.382237 10 N px 323 -0.359075 12 O d 1 315 0.342487 12 O d -2 Vector 382 Occ=0.000000D+00 E= 6.961551D+00 MO Center= -1.7D+00, -2.5D+00, -8.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.576653 6 C s 95 -1.176314 4 C s 73 -1.001762 3 O d -1 92 0.763784 4 C px 336 -0.747637 13 C py 226 0.645752 9 C s 231 -0.624256 9 C px 118 -0.609248 5 C s 257 -0.587085 10 N s 178 0.522749 7 C py Vector 383 Occ=0.000000D+00 E= 6.989836D+00 MO Center= -1.5D+00, 2.1D+00, 2.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.007507 6 C s 95 -0.860353 4 C s 340 -0.803476 13 C py 290 0.648344 11 O d 0 365 -0.553624 14 O s 289 0.538671 11 O d -1 421 0.500105 19 H s 97 0.479295 4 C py 118 -0.468829 5 C s 124 -0.439441 5 C py Vector 384 Occ=0.000000D+00 E= 7.020193D+00 MO Center= -9.4D-01, -2.3D+00, -6.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.321293 2 N s 334 -1.266660 13 C s 118 1.041900 5 C s 93 0.982704 4 C py 336 0.642814 13 C py 380 -0.637576 15 H s 20 0.590967 1 O d 0 257 0.591875 10 N s 145 -0.570273 6 C s 74 0.560314 3 O d 0 Vector 385 Occ=0.000000D+00 E= 7.025395D+00 MO Center= 2.2D-01, 2.2D+00, 1.2D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.732618 7 C s 257 1.327651 10 N s 227 -1.201450 9 C px 280 1.040026 11 O s 334 -0.957811 13 C s 254 0.942555 10 N px 229 -0.937527 9 C pz 228 -0.877923 9 C py 336 -0.873653 13 C py 226 -0.755567 9 C s Vector 386 Occ=0.000000D+00 E= 7.045815D+00 MO Center= 1.5D+00, 1.1D+00, 9.2D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 0.718471 5 C s 210 -0.696952 8 O d 1 334 -0.641395 13 C s 38 0.605890 2 N px 64 0.592784 3 O s 208 -0.571105 8 O d -1 226 0.508971 9 C s 10 -0.492119 1 O s 311 -0.472988 12 O s 215 0.437563 8 O d 1 Vector 387 Occ=0.000000D+00 E= 7.054544D+00 MO Center= -7.3D-01, -1.6D+00, -5.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.315409 5 C s 172 1.747520 7 C s 227 -1.570141 9 C px 145 -1.510296 6 C s 10 -1.265349 1 O s 91 -1.220247 4 C s 336 -1.161903 13 C py 38 1.149197 2 N px 64 1.127679 3 O s 334 -1.074092 13 C s Vector 388 Occ=0.000000D+00 E= 7.086577D+00 MO Center= -1.3D+00, 1.8D+00, 7.7D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 2.952656 13 C py 226 -2.110013 9 C s 93 1.807964 4 C py 172 1.400012 7 C s 91 1.241394 4 C s 92 -1.207670 4 C px 307 -1.133053 12 O s 118 1.071671 5 C s 228 0.969956 9 C py 284 -0.912786 11 O s Vector 389 Occ=0.000000D+00 E= 7.107829D+00 MO Center= 1.5D+00, 1.9D+00, 1.1D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.887506 6 C s 95 -0.799089 4 C s 172 0.741882 7 C s 118 0.707565 5 C s 209 -0.690923 8 O d 0 334 -0.587525 13 C s 208 -0.539372 8 O d -1 93 0.519169 4 C py 336 0.496673 13 C py 214 0.472209 8 O d 0 Vector 390 Occ=0.000000D+00 E= 7.118549D+00 MO Center= -8.5D-01, -1.4D+00, -4.1D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.674682 1 O d -1 336 -0.649174 13 C py 226 0.603343 9 C s 75 0.547451 3 O d 1 334 0.516991 13 C s 91 -0.498932 4 C s 337 -0.493247 13 C pz 93 -0.482281 4 C py 24 -0.475316 1 O d -1 361 -0.417571 14 O s Vector 391 Occ=0.000000D+00 E= 7.121636D+00 MO Center= -9.1D-01, 8.8D-01, 2.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -1.307345 6 C s 95 1.231774 4 C s 172 -0.919087 7 C s 227 0.659412 9 C px 226 0.575777 9 C s 118 -0.520274 5 C s 173 0.506038 7 C px 291 0.501269 11 O d 1 232 0.460589 9 C py 178 -0.456576 7 C py Vector 392 Occ=0.000000D+00 E= 7.152719D+00 MO Center= -8.1D-01, 1.4D+00, 2.9D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 0.955079 9 C s 317 -0.630105 12 O d 0 172 -0.626944 7 C s 149 0.486686 6 C s 95 -0.470917 4 C s 227 0.452617 9 C px 290 0.446226 11 O d 0 322 0.438448 12 O d 0 173 0.411559 7 C px 232 -0.392847 9 C py Vector 393 Occ=0.000000D+00 E= 7.158974D+00 MO Center= -1.1D+00, -2.0D+00, -7.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.372055 5 C s 92 -1.163402 4 C px 334 -1.069004 13 C s 95 -0.910603 4 C s 149 0.892715 6 C s 93 0.827789 4 C py 119 -0.774255 5 C px 75 -0.711322 3 O d 1 336 0.640764 13 C py 145 -0.595357 6 C s Vector 394 Occ=0.000000D+00 E= 7.172164D+00 MO Center= -1.0D+00, 7.7D-01, -8.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.264635 13 C s 92 1.725863 4 C px 118 -1.629604 5 C s 172 -1.626423 7 C s 149 -1.497424 6 C s 227 1.361258 9 C px 95 1.326287 4 C s 337 0.943055 13 C pz 119 0.877238 5 C px 373 0.791598 14 O d 2 Vector 395 Occ=0.000000D+00 E= 7.237552D+00 MO Center= -1.1D+00, 2.3D-01, -2.6D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 0.866344 9 C px 254 -0.577095 10 N px 256 -0.567716 10 N pz 38 0.561504 2 N px 255 -0.559200 10 N py 39 -0.554467 2 N py 307 0.529651 12 O s 172 -0.508429 7 C s 72 -0.499682 3 O d -2 92 -0.432542 4 C px Vector 396 Occ=0.000000D+00 E= 7.256125D+00 MO Center= -1.0D+00, -2.9D-01, -2.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.162944 5 C s 172 1.042322 7 C s 145 -1.022160 6 C s 91 -0.800385 4 C s 68 -0.674533 3 O s 226 -0.658929 9 C s 149 0.617662 6 C s 95 -0.601259 4 C s 146 0.593531 6 C px 72 0.587892 3 O d -2 Vector 397 Occ=0.000000D+00 E= 7.289606D+00 MO Center= -1.5D-01, -2.5D-01, -8.5D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.377458 7 C s 226 -2.251993 9 C s 336 1.776254 13 C py 145 -1.363175 6 C s 118 1.349149 5 C s 199 -1.344546 8 O s 228 1.148967 9 C py 257 1.081800 10 N s 92 -1.052297 4 C px 335 1.009790 13 C px Vector 398 Occ=0.000000D+00 E= 7.309831D+00 MO Center= 1.2D+00, 1.2D+00, 6.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.614619 7 C s 199 -3.092500 8 O s 145 -2.584672 6 C s 149 1.818515 6 C s 201 1.620613 8 O py 203 -1.442483 8 O s 95 -1.263786 4 C s 400 1.231220 17 H s 178 1.148450 7 C py 336 -0.848232 13 C py Vector 399 Occ=0.000000D+00 E= 7.339375D+00 MO Center= -4.1D-01, 1.6D+00, -1.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.193375 9 C s 172 -1.720995 7 C s 365 -1.522862 14 O s 257 -1.421405 10 N s 199 1.405911 8 O s 361 -1.402206 14 O s 255 1.238207 10 N py 254 -1.118661 10 N px 228 0.982545 9 C py 420 0.925983 19 H s Vector 400 Occ=0.000000D+00 E= 7.376074D+00 MO Center= -9.6D-01, -8.3D-01, -7.4D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.862805 4 C s 41 -2.238988 2 N s 95 1.782934 4 C s 37 -1.762829 2 N s 149 -1.764891 6 C s 39 -1.565386 2 N py 253 -1.538596 10 N s 92 -1.314435 4 C px 336 1.292554 13 C py 172 -1.185249 7 C s Vector 401 Occ=0.000000D+00 E= 7.388960D+00 MO Center= -9.5D-01, 1.4D-01, -1.1D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -2.140601 9 C s 91 2.061778 4 C s 361 -1.917116 14 O s 334 1.760309 13 C s 365 -1.663958 14 O s 336 1.649517 13 C py 257 1.632478 10 N s 149 1.458988 6 C s 253 1.147625 10 N s 95 -1.133543 4 C s Vector 402 Occ=0.000000D+00 E= 7.414684D+00 MO Center= -1.1D+00, 6.3D-01, -9.4D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.531959 9 C s 257 -2.519705 10 N s 253 -2.394139 10 N s 284 2.129740 11 O s 91 -2.037089 4 C s 336 -1.869905 13 C py 41 1.757668 2 N s 227 -1.480260 9 C px 68 -1.461048 3 O s 37 1.243519 2 N s Vector 403 Occ=0.000000D+00 E= 7.442527D+00 MO Center= 6.2D-01, 2.2D+00, 1.1D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 3.030318 10 N s 311 -2.808044 12 O s 307 -1.996681 12 O s 255 1.272308 10 N py 258 1.243697 10 N px 37 -1.152767 2 N s 309 1.067225 12 O py 260 0.981090 10 N pz 284 0.975007 11 O s 200 -0.969165 8 O px Vector 404 Occ=0.000000D+00 E= 7.460990D+00 MO Center= -7.5D-01, -2.8D+00, -7.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 5.378221 2 N s 10 -2.332567 1 O s 149 2.294218 6 C s 14 -2.118410 1 O s 95 -2.082941 4 C s 91 -1.703096 4 C s 64 -1.562772 3 O s 12 -1.502011 1 O py 119 -1.125173 5 C px 65 -1.103535 3 O px Vector 405 Occ=0.000000D+00 E= 7.482451D+00 MO Center= -1.4D+00, -5.4D-01, -4.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.014080 1 O s 68 -3.013227 3 O s 38 -2.278708 2 N px 284 2.280105 11 O s 92 2.209617 4 C px 42 -2.106131 2 N px 64 -1.869517 3 O s 311 -1.815362 12 O s 280 1.770096 11 O s 254 1.744476 10 N px Vector 406 Occ=0.000000D+00 E= 7.498041D+00 MO Center= -2.2D-02, 1.3D+00, 6.9D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 3.235754 12 O s 172 -2.745647 7 C s 284 -2.459778 11 O s 334 2.435801 13 C s 118 -2.329901 5 C s 254 -2.299190 10 N px 68 -2.219429 3 O s 227 2.028884 9 C px 307 2.035429 12 O s 258 -1.772466 10 N px Vector 407 Occ=0.000000D+00 E= 7.511291D+00 MO Center= -1.5D-01, 9.4D-01, 3.8D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 3.845785 10 N s 14 2.777439 1 O s 68 -2.409099 3 O s 95 2.360004 4 C s 149 -2.180650 6 C s 42 -2.028296 2 N px 38 -2.011597 2 N px 92 2.008743 4 C px 172 -1.890609 7 C s 280 -1.838137 11 O s Vector 408 Occ=0.000000D+00 E= 7.649359D+00 MO Center= 2.0D+00, 1.9D+00, 1.2D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.620714 4 C s 149 -2.599586 6 C s 145 2.402348 6 C s 174 2.376002 7 C py 200 2.328298 8 O px 400 -2.264419 17 H s 334 -1.843990 13 C s 203 -1.714532 8 O s 253 1.647825 10 N s 177 1.523564 7 C px Vector 409 Occ=0.000000D+00 E= 7.713341D+00 MO Center= -8.0D-01, 4.1D-01, -1.7D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 2.261615 14 O s 420 2.136476 19 H s 334 -1.801837 13 C s 363 -1.575512 14 O py 340 -1.277802 13 C py 149 -1.213837 6 C s 232 1.203665 9 C py 362 1.056905 14 O px 231 1.016895 9 C px 364 1.000860 14 O pz Vector 410 Occ=0.000000D+00 E= 2.397811D+01 MO Center= 1.0D+00, -4.4D-01, 1.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.766180 4 C s 149 -1.520433 6 C s 137 1.088021 6 C s 334 -1.088705 13 C s 110 1.073461 5 C s 136 -0.997326 6 C s 109 -0.982866 5 C s 83 0.964165 4 C s 82 -0.882816 4 C s 164 0.882689 7 C s Vector 411 Occ=0.000000D+00 E= 2.421099D+01 MO Center= -1.1D-01, -1.8D-01, -1.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.924511 13 C s 326 1.639859 13 C s 325 -1.487516 13 C s 149 -1.054417 6 C s 83 -1.009840 4 C s 95 1.002159 4 C s 93 -0.929445 4 C py 82 0.916913 4 C s 218 -0.881037 9 C s 217 0.799854 9 C s Vector 412 Occ=0.000000D+00 E= 2.429003D+01 MO Center= 8.4D-01, 1.4D-01, 3.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 164 1.481655 7 C s 163 -1.336313 7 C s 218 1.102929 9 C s 83 -1.024092 4 C s 217 -0.996532 9 C s 82 0.925868 4 C s 95 0.822015 4 C s 168 -0.794709 7 C s 257 -0.757102 10 N s 149 -0.750704 6 C s Vector 413 Occ=0.000000D+00 E= 2.430597D+01 MO Center= 1.0D+00, 3.3D-01, 4.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 164 1.316213 7 C s 218 -1.245775 9 C s 163 -1.188301 7 C s 217 1.127112 9 C s 137 -1.082072 6 C s 136 0.980301 6 C s 83 0.759028 4 C s 82 -0.686155 4 C s 227 -0.674454 9 C px 172 0.587914 7 C s Vector 414 Occ=0.000000D+00 E= 2.433920D+01 MO Center= 1.2D+00, -1.1D+00, 2.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 1.688831 5 C s 109 -1.526712 5 C s 137 -1.080765 6 C s 136 0.977821 6 C s 83 -0.879710 4 C s 82 0.795785 4 C s 149 0.757900 6 C s 114 -0.742784 5 C s 120 0.618457 5 C py 95 -0.596678 4 C s Vector 415 Occ=0.000000D+00 E= 2.453828D+01 MO Center= 3.3D-01, -2.0D-01, -3.3D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 326 1.424607 13 C s 325 -1.274507 13 C s 149 1.154959 6 C s 95 -1.045024 4 C s 137 -0.953355 6 C s 118 -0.893844 5 C s 218 0.881613 9 C s 83 0.851089 4 C s 136 0.853715 6 C s 330 -0.812130 13 C s Vector 416 Occ=0.000000D+00 E= 3.583633D+01 MO Center= -6.6D-01, 1.8D-01, 1.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 245 -1.749810 10 N s 244 1.634214 10 N s 29 -1.497979 2 N s 28 1.399164 2 N s 149 0.942745 6 C s 95 -0.797707 4 C s 257 -0.779825 10 N s 227 -0.644228 9 C px 226 0.509677 9 C s 228 0.498436 9 C py Vector 417 Occ=0.000000D+00 E= 3.585402D+01 MO Center= -6.8D-01, -5.3D-01, -1.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 -1.750686 2 N s 28 1.634340 2 N s 245 1.499112 10 N s 244 -1.399339 10 N s 41 -0.883754 2 N s 257 0.748355 10 N s 118 0.717396 5 C s 93 -0.701438 4 C py 228 -0.665332 9 C py 227 0.605492 9 C px Vector 418 Occ=0.000000D+00 E= 5.024064D+01 MO Center= -1.0D+00, 3.2D-01, 1.8D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.626655 10 N s 41 1.360295 2 N s 272 1.297925 11 O s 271 -1.243156 11 O s 299 1.146498 12 O s 56 1.112937 3 O s 298 -1.098141 12 O s 55 -1.065994 3 O s 2 0.968310 1 O s 1 -0.927545 1 O s Vector 419 Occ=0.000000D+00 E= 5.025423D+01 MO Center= -8.1D-01, -6.6D-01, -9.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.508716 2 N s 257 -1.353097 10 N s 2 1.298888 1 O s 1 -1.243795 1 O s 56 1.236239 3 O s 55 -1.183708 3 O s 299 -1.104090 12 O s 298 1.057172 12 O s 272 -0.930148 11 O s 271 0.890612 11 O s Vector 420 Occ=0.000000D+00 E= 5.027115D+01 MO Center= 1.7D+00, 1.7D+00, 1.0D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 -2.180162 8 O s 190 2.083664 8 O s 199 -1.012186 8 O s 174 0.752333 7 C py 145 0.736579 6 C s 173 0.717969 7 C px 272 -0.719455 11 O s 118 -0.706270 5 C s 271 0.688584 11 O s 334 -0.599363 13 C s Vector 421 Occ=0.000000D+00 E= 5.033608D+01 MO Center= -7.7D-01, 4.6D-01, -1.6D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 353 -2.255978 14 O s 352 2.156530 14 O s 361 -0.953205 14 O s 334 0.469217 13 C s 337 -0.435965 13 C pz 272 -0.408065 11 O s 357 0.396903 14 O s 271 0.389949 11 O s 364 -0.357672 14 O pz 145 0.342239 6 C s Vector 422 Occ=0.000000D+00 E= 5.036083D+01 MO Center= -1.0D+00, -1.2D+00, -3.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.429403 3 O s 55 -1.365204 3 O s 2 -1.338736 1 O s 1 1.278710 1 O s 272 -0.911291 11 O s 299 0.895590 12 O s 271 0.870348 11 O s 298 -0.855368 12 O s 64 0.609650 3 O s 92 -0.586423 4 C px Vector 423 Occ=0.000000D+00 E= 5.036788D+01 MO Center= -6.8D-01, 9.2D-01, 4.1D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 299 -1.449919 12 O s 298 1.384582 12 O s 272 1.208275 11 O s 271 -1.153799 11 O s 2 -0.978081 1 O s 1 0.934081 1 O s 334 -0.859544 13 C s 56 0.840692 3 O s 55 -0.802805 3 O s 307 -0.601472 12 O s center of mass -------------- x = -0.04277055 y = 0.01995915 z = 0.00144875 moments of inertia (a.u.) ------------------ 3486.770771710577 -194.887935615144 -436.960388249638 -194.887935615144 1802.127445210408 -875.868673255164 -436.960388249638 -875.868673255164 4107.884673931484 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -52.000000 -52.000000 103.000000 1 1 0 0 2.067684 0.884054 0.884054 0.299575 1 0 1 0 0.235366 -0.683425 -0.683425 1.602216 1 0 0 1 0.620491 0.145521 0.145521 0.329450 2 2 0 0 -62.746390 -358.439852 -358.439852 654.133314 2 1 1 0 -1.902641 -47.064950 -47.064950 92.227259 2 1 0 1 -0.084892 -116.690742 -116.690742 233.296591 2 0 2 0 -94.915578 -780.280961 -780.280961 1465.646345 2 0 1 1 -11.323103 -224.833337 -224.833337 438.343570 2 0 0 2 -67.528261 -186.175781 -186.175781 304.823301 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 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: 428 number of shells: 184 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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: 911 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=pbe0 formula=C6H5N2O6 charge=-1 mult=1 charge = -1.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.283876 -6.789498 -1.479336 -0.000090 -0.000736 -0.000413 2 N -1.366124 -4.714673 -1.335130 -0.000027 -0.000211 -0.000003 3 O -3.655289 -4.482597 -1.711989 -0.000374 0.000079 0.000065 4 C 0.032798 -2.546864 -0.694771 0.000515 0.000839 0.000911 5 C 2.542024 -2.779314 -0.099182 -0.000606 -0.000522 0.000407 6 C 3.928491 -0.739099 0.796061 0.000189 0.001001 0.000347 7 C 2.717565 1.554026 1.333659 0.000078 -0.000739 0.000939 8 O 4.085126 3.436425 2.388968 -0.001430 0.000536 -0.001081 9 C 0.172532 1.868388 0.763303 -0.000103 0.001000 -0.000783 10 N -1.171119 4.061158 1.344608 0.000077 -0.001259 0.000572 11 O -3.322341 4.275832 0.397916 -0.000055 -0.000288 0.000083 12 O -0.272264 5.714160 2.719247 0.000560 0.000985 0.000128 13 C -1.265970 -0.055581 -0.752455 0.000299 -0.000599 -0.001011 14 O -1.550276 0.745479 -3.338862 -0.000069 -0.000503 -0.000098 15 H 3.412625 -4.617805 -0.301597 0.000186 0.000368 -0.000201 16 H 5.935002 -0.923481 1.168639 0.000073 0.000068 -0.000529 17 H 5.742834 2.760251 2.694433 0.000786 -0.000755 0.000701 18 H -3.159716 -0.246077 0.044154 -0.000035 0.000165 0.000063 19 H -2.643758 2.196194 -3.229766 0.000025 0.000570 -0.000097 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.02 | 22.28 | ---------------------------------------- | WALL | 0.02 | 24.86 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 8 -791.76707285 -7.4D-05 0.00112 0.00029 0.00977 0.03091 1293.1 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 1.24069 0.00064 2 Stretch 2 3 1.23381 0.00036 3 Stretch 2 4 1.40670 0.00105 4 Stretch 4 5 1.37025 -0.00010 5 Stretch 4 13 1.48704 -0.00019 6 Stretch 5 6 1.38865 0.00043 7 Stretch 5 15 1.08177 -0.00023 8 Stretch 6 7 1.40145 -0.00059 9 Stretch 6 16 1.08435 -0.00003 10 Stretch 7 8 1.35198 -0.00066 11 Stretch 7 9 1.39017 -0.00046 12 Stretch 8 17 0.96108 0.00112 13 Stretch 9 10 1.39522 -0.00059 14 Stretch 9 13 1.50313 0.00028 15 Stretch 10 11 1.24891 -0.00001 16 Stretch 10 12 1.23311 0.00099 17 Stretch 13 14 1.44069 0.00021 18 Stretch 13 18 1.09184 0.00004 19 Stretch 14 19 0.96307 0.00043 20 Bend 1 2 3 122.09679 -0.00018 21 Bend 1 2 4 119.57568 0.00044 22 Bend 2 4 5 119.48258 0.00040 23 Bend 2 4 13 118.34680 -0.00025 24 Bend 3 2 4 118.32341 -0.00026 25 Bend 4 5 6 121.37676 -0.00005 26 Bend 4 5 15 118.07657 0.00016 27 Bend 4 13 9 110.82261 -0.00007 28 Bend 4 13 14 109.18508 0.00004 29 Bend 4 13 18 109.53762 0.00004 30 Bend 5 4 13 122.15269 -0.00016 31 Bend 5 6 7 120.05701 -0.00004 32 Bend 5 6 16 120.62596 -0.00003 33 Bend 6 5 15 120.52983 -0.00010 34 Bend 6 7 8 118.49373 0.00008 35 Bend 6 7 9 120.16594 0.00022 36 Bend 7 6 16 119.25730 0.00008 37 Bend 7 8 17 106.48312 -0.00016 38 Bend 7 9 10 123.04959 -0.00030 39 Bend 7 9 13 121.69645 0.00006 40 Bend 8 7 9 121.33766 -0.00030 41 Bend 9 10 11 116.85449 -0.00020 42 Bend 9 10 12 121.56388 0.00013 43 Bend 9 13 14 111.13309 0.00004 44 Bend 9 13 18 108.74294 -0.00007 45 Bend 10 9 13 115.01700 0.00025 46 Bend 11 10 12 121.58087 0.00007 47 Bend 13 14 19 103.90652 0.00015 48 Bend 14 13 18 107.34386 0.00001 49 Torsion 1 2 4 5 -3.68177 -0.00010 50 Torsion 1 2 4 13 174.81154 -0.00019 51 Torsion 2 4 5 6 -173.21519 -0.00002 52 Torsion 2 4 5 15 5.29948 0.00010 53 Torsion 2 4 13 9 161.18075 0.00001 54 Torsion 2 4 13 14 -76.08518 0.00005 55 Torsion 2 4 13 18 41.19810 0.00011 56 Torsion 3 2 4 5 175.59615 -0.00002 57 Torsion 3 2 4 13 -5.91055 -0.00011 58 Torsion 4 5 6 7 6.00524 0.00008 59 Torsion 4 5 6 16 -176.82617 0.00015 60 Torsion 4 13 9 7 20.46647 0.00008 61 Torsion 4 13 9 10 -164.96517 0.00015 62 Torsion 4 13 14 19 170.48674 0.00015 63 Torsion 5 4 13 9 -20.36844 -0.00007 64 Torsion 5 4 13 14 102.36564 -0.00004 65 Torsion 5 4 13 18 -140.35108 0.00003 66 Torsion 5 6 7 8 174.85527 -0.00005 67 Torsion 5 6 7 9 -5.73101 -0.00014 68 Torsion 6 5 4 13 8.35105 0.00008 69 Torsion 6 7 8 17 -3.77261 -0.00034 70 Torsion 6 7 9 10 177.23578 -0.00002 71 Torsion 6 7 9 13 -8.63789 0.00009 72 Torsion 7 6 5 15 -172.47329 -0.00004 73 Torsion 7 9 10 11 169.24179 0.00017 74 Torsion 7 9 10 12 -10.44636 0.00034 75 Torsion 7 9 13 14 -101.13038 0.00005 76 Torsion 7 9 13 18 140.92263 0.00005 77 Torsion 8 7 6 16 -2.35204 -0.00011 78 Torsion 8 7 9 10 -3.36749 -0.00011 79 Torsion 8 7 9 13 170.75883 -0.00000 80 Torsion 9 7 6 16 177.06167 -0.00021 81 Torsion 9 7 8 17 176.82085 -0.00025 82 Torsion 9 13 14 19 -66.96504 0.00012 83 Torsion 10 9 13 14 73.43798 0.00012 84 Torsion 10 9 13 18 -44.50901 0.00012 85 Torsion 11 10 9 13 -5.24438 0.00008 86 Torsion 12 10 9 13 175.06747 0.00025 87 Torsion 13 4 5 15 -173.13427 0.00019 88 Torsion 15 5 6 16 4.69530 0.00003 89 Torsion 18 13 14 19 51.82598 0.00006 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 27 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 27 5s4p2d O 6-311++G(2d,2p) 11 27 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 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: 428 number of shells: 184 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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: 911 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 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.10107E-06 Largest S eigenvalue : 8.78720E-06 !! The overlap matrix has 5 vectors deemed linearly dependent with eigenvalues: 1.10D-06 1.84D-06 2.29D-06 7.55D-06 8.79D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Time after variat. SCF: 1296.0 Time prior to 1st pass: 1296.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62248746 Stack Space remaining (MW): 62.26 62256420 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -791.7670382445 -1.72D+03 3.42D-04 4.52D-04 1303.5 d= 0,ls=0.0,diis 2 -791.7671145917 -7.63D-05 2.39D-05 1.23D-05 1311.1 d= 0,ls=0.0,diis 3 -791.7671142135 3.78D-07 1.03D-05 2.08D-05 1318.5 d= 0,ls=0.0,diis 4 -791.7671163701 -2.16D-06 2.58D-06 1.33D-06 1326.0 d= 0,ls=0.0,diis 5 -791.7671164570 -8.69D-08 1.37D-06 5.84D-07 1333.6 Total DFT energy = -791.767116457028 One electron energy = -2944.349084230599 Coulomb energy = 1322.881570359766 Exchange-Corr. energy = -99.187532861468 Nuclear repulsion energy = 928.887930275273 Numeric. integr. density = 103.999996975390 Total iterative time = 37.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.913807D+01 MO Center= 2.2D+00, 1.8D+00, 1.3D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.551690 8 O s 191 0.469513 8 O s Vector 2 Occ=2.000000D+00 E=-1.907789D+01 MO Center= -1.8D+00, 2.3D+00, 2.1D-01, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.551589 11 O s 272 0.469510 11 O s Vector 3 Occ=2.000000D+00 E=-1.907721D+01 MO Center= -1.5D-01, 3.0D+00, 1.4D+00, r^2= 1.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.551585 12 O s 299 0.469506 12 O s 257 -0.030167 10 N s Vector 4 Occ=2.000000D+00 E=-1.907680D+01 MO Center= -1.9D+00, -2.4D+00, -9.1D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.551670 3 O s 56 0.469583 3 O s 41 -0.026276 2 N s Vector 5 Occ=2.000000D+00 E=-1.907309D+01 MO Center= -1.5D-01, -3.6D+00, -7.8D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.551674 1 O s 2 0.469580 1 O s 41 -0.026507 2 N s Vector 6 Occ=2.000000D+00 E=-1.906479D+01 MO Center= -8.2D-01, 4.0D-01, -1.8D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 0.551693 14 O s 353 0.469536 14 O s Vector 7 Occ=2.000000D+00 E=-1.446662D+01 MO Center= -6.2D-01, 2.2D+00, 7.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 0.557912 10 N s 245 0.465538 10 N s Vector 8 Occ=2.000000D+00 E=-1.446274D+01 MO Center= -7.2D-01, -2.5D+00, -7.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.557912 2 N s 29 0.465540 2 N s Vector 9 Occ=2.000000D+00 E=-1.019164D+01 MO Center= 1.4D+00, 8.2D-01, 7.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.563375 7 C s 164 0.463072 7 C s 95 -0.028534 4 C s 149 0.025471 6 C s Vector 10 Occ=2.000000D+00 E=-1.015535D+01 MO Center= -6.7D-01, -2.8D-02, -4.0D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 0.563477 13 C s 326 0.462996 13 C s Vector 11 Occ=2.000000D+00 E=-1.012919D+01 MO Center= 9.1D-02, 9.9D-01, 4.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 0.563283 9 C s 218 0.463044 9 C s Vector 12 Occ=2.000000D+00 E=-1.012409D+01 MO Center= 4.7D-02, -1.3D+00, -3.6D-01, r^2= 6.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 0.556889 4 C s 83 0.457850 4 C s 109 0.084440 5 C s 110 0.069553 5 C s Vector 13 Occ=2.000000D+00 E=-1.012170D+01 MO Center= 1.3D+00, -1.5D+00, -6.1D-02, r^2= 7.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 0.556805 5 C s 110 0.457814 5 C s 82 -0.084581 4 C s 83 -0.069438 4 C s Vector 14 Occ=2.000000D+00 E=-1.010261D+01 MO Center= 2.1D+00, -3.9D-01, 4.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 0.563170 6 C s 137 0.463036 6 C s 149 0.027835 6 C s 95 -0.026947 4 C s Vector 15 Occ=2.000000D+00 E=-1.106030D+00 MO Center= -7.5D-01, 2.4D+00, 7.7D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.402266 10 N s 303 0.265762 12 O s 276 0.251707 11 O s 257 0.218721 10 N s 307 0.203956 12 O s 280 0.189594 11 O s 253 0.163058 10 N s 245 -0.143968 10 N s 311 -0.109715 12 O s 299 -0.094786 12 O s Vector 16 Occ=2.000000D+00 E=-1.103359D+00 MO Center= -8.9D-01, -2.7D+00, -7.7D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.403107 2 N s 60 0.266360 3 O s 6 0.254114 1 O s 41 0.214663 2 N s 64 0.199793 3 O s 10 0.194666 1 O s 37 0.155679 2 N s 29 -0.144149 2 N s 14 -0.102511 1 O s 68 -0.098808 3 O s Vector 17 Occ=2.000000D+00 E=-1.001707D+00 MO Center= 2.1D+00, 1.6D+00, 1.2D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 0.502371 8 O s 199 0.422206 8 O s 191 -0.176430 8 O s 168 0.174067 7 C s 190 -0.109633 8 O s 399 0.088386 17 H s 173 -0.086356 7 C px 226 -0.082631 9 C s 197 -0.079005 8 O py 174 -0.078574 7 C py Vector 18 Occ=2.000000D+00 E=-9.271762D-01 MO Center= -8.2D-01, 1.4D+00, -1.5D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 303 -0.287192 12 O s 276 0.271976 11 O s 357 0.267469 14 O s 307 -0.246638 12 O s 280 0.238135 11 O s 361 0.226240 14 O s 250 -0.114530 10 N px 330 0.111106 13 C s 6 -0.103775 1 O s 299 0.100650 12 O s Vector 19 Occ=2.000000D+00 E=-9.215450D-01 MO Center= -8.9D-01, -2.1D+00, -5.9D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.337879 1 O s 60 -0.329180 3 O s 10 0.295063 1 O s 64 -0.286795 3 O s 34 0.160203 2 N px 276 0.131860 11 O s 303 -0.127116 12 O s 2 -0.118608 1 O s 280 0.116753 11 O s 56 0.115374 3 O s Vector 20 Occ=2.000000D+00 E=-9.122517D-01 MO Center= -8.8D-01, 7.3D-01, -8.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 357 0.414904 14 O s 361 0.352855 14 O s 276 -0.200187 11 O s 280 -0.175036 11 O s 303 0.166187 12 O s 307 0.147681 12 O s 353 -0.145927 14 O s 330 0.138340 13 C s 60 -0.102879 3 O s 64 -0.090481 3 O s Vector 21 Occ=2.000000D+00 E=-7.693890D-01 MO Center= 5.4D-01, -2.9D-01, 4.2D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.216908 4 C s 114 0.211018 5 C s 95 0.197730 4 C s 222 0.197166 9 C s 141 0.175668 6 C s 168 0.165427 7 C s 149 -0.164578 6 C s 41 -0.161892 2 N s 91 0.150956 4 C s 226 0.146532 9 C s Vector 22 Occ=2.000000D+00 E=-7.178009D-01 MO Center= -1.3D-02, 1.5D-01, 1.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 222 0.265869 9 C s 257 -0.248631 10 N s 87 -0.215747 4 C s 41 0.174291 2 N s 114 -0.153177 5 C s 226 0.143735 9 C s 253 0.143929 10 N s 276 -0.126977 11 O s 280 -0.127029 11 O s 251 -0.124203 10 N py Vector 23 Occ=2.000000D+00 E=-6.785646D-01 MO Center= 6.8D-01, -4.9D-01, 9.0D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.280707 6 C s 87 -0.158104 4 C s 145 0.158287 6 C s 168 0.149809 7 C s 41 0.148504 2 N s 37 -0.136171 2 N s 114 0.131686 5 C s 33 -0.116504 2 N s 60 0.113467 3 O s 64 0.111284 3 O s Vector 24 Occ=2.000000D+00 E=-5.919251D-01 MO Center= 4.1D-01, 4.0D-01, 2.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 0.236972 5 C s 168 -0.204041 7 C s 249 0.198663 10 N s 253 0.192506 10 N s 330 -0.184556 13 C s 118 0.153184 5 C s 280 -0.143024 11 O s 276 -0.139839 11 O s 307 -0.135666 12 O s 303 -0.129593 12 O s Vector 25 Occ=2.000000D+00 E=-5.869123D-01 MO Center= 9.9D-02, -3.9D-01, -1.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.262931 13 C s 168 -0.203460 7 C s 37 -0.194967 2 N s 33 -0.193947 2 N s 334 0.155039 13 C s 172 -0.147922 7 C s 10 0.147064 1 O s 6 0.140423 1 O s 64 0.127541 3 O s 89 0.125505 4 C py Vector 26 Occ=2.000000D+00 E=-5.298480D-01 MO Center= 1.2D+00, -7.3D-02, 3.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.227643 6 C s 145 0.207328 6 C s 149 -0.204792 6 C s 95 0.196053 4 C s 114 -0.180977 5 C s 118 -0.150561 5 C s 196 0.140093 8 O px 33 0.122224 2 N s 170 -0.120809 7 C py 64 -0.115861 3 O s Vector 27 Occ=2.000000D+00 E=-4.699709D-01 MO Center= 6.5D-01, 7.0D-01, 3.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 0.187029 8 O px 222 0.165991 9 C s 226 0.156079 9 C s 249 -0.141565 10 N s 253 -0.141413 10 N s 280 0.132299 11 O s 10 -0.130982 1 O s 307 0.131138 12 O s 169 -0.127489 7 C px 200 0.127891 8 O px Vector 28 Occ=2.000000D+00 E=-4.567273D-01 MO Center= 2.9D-01, 7.0D-01, 4.0D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.201618 12 O s 303 0.170186 12 O s 249 -0.165685 10 N s 280 0.152679 11 O s 253 -0.143688 10 N s 276 0.129132 11 O s 87 -0.118945 4 C s 334 0.119387 13 C s 91 -0.118428 4 C s 196 -0.116873 8 O px Vector 29 Occ=2.000000D+00 E=-4.346784D-01 MO Center= -6.6D-01, -1.3D+00, -4.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.378518 6 C s 95 0.354498 4 C s 64 -0.235325 3 O s 10 -0.212252 1 O s 60 -0.198560 3 O s 6 -0.176603 1 O s 33 0.172800 2 N s 37 0.155060 2 N s 61 0.144277 3 O px 35 -0.130755 2 N py Vector 30 Occ=2.000000D+00 E=-4.140641D-01 MO Center= -3.1D-01, -6.4D-02, -1.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.131536 2 N pz 250 -0.117786 10 N px 280 -0.109668 11 O s 10 -0.107431 1 O s 252 0.105925 10 N pz 340 0.104432 13 C py 35 -0.103781 2 N py 333 0.099695 13 C pz 359 0.096864 14 O py 276 -0.094817 11 O s Vector 31 Occ=2.000000D+00 E=-4.043317D-01 MO Center= -8.9D-02, 1.1D+00, 4.7D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 0.229322 10 N pz 95 -0.185804 4 C s 149 0.164810 6 C s 248 0.145566 10 N pz 307 -0.145630 12 O s 256 0.132599 10 N pz 305 -0.126592 12 O py 169 -0.120511 7 C px 303 -0.118604 12 O s 10 0.105909 1 O s Vector 32 Occ=2.000000D+00 E=-4.023385D-01 MO Center= -4.3D-01, -3.8D-01, -2.3D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.215908 2 N pz 251 0.161347 10 N py 32 0.136798 2 N pz 40 0.131448 2 N pz 63 0.117504 3 O pz 306 -0.114506 12 O pz 252 -0.111356 10 N pz 9 0.105196 1 O pz 247 0.102584 10 N py 307 -0.088703 12 O s Vector 33 Occ=2.000000D+00 E=-3.936831D-01 MO Center= -3.6D-01, -1.8D-01, -8.7D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.181736 11 O s 250 0.165871 10 N px 276 0.139461 11 O s 87 0.132434 4 C s 149 -0.122949 6 C s 34 -0.117970 2 N px 95 0.118167 4 C s 64 -0.113895 3 O s 380 -0.112703 15 H s 332 -0.110468 13 C py Vector 34 Occ=2.000000D+00 E=-3.835480D-01 MO Center= -7.0D-01, -4.1D-01, -2.8D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.260140 6 C s 95 0.242432 4 C s 10 -0.188720 1 O s 280 0.169708 11 O s 307 -0.156501 12 O s 64 0.153594 3 O s 6 -0.142469 1 O s 8 0.130184 1 O py 61 -0.127247 3 O px 231 0.127206 9 C px Vector 35 Occ=2.000000D+00 E=-3.775570D-01 MO Center= -7.5D-01, 4.5D-01, -2.6D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.190249 12 O s 36 0.159987 2 N pz 359 -0.134449 14 O py 303 0.131403 12 O s 306 0.128837 12 O pz 361 0.129314 14 O s 251 -0.127348 10 N py 358 0.127804 14 O px 420 -0.121296 19 H s 333 -0.114708 13 C pz Vector 36 Occ=2.000000D+00 E=-3.658373D-01 MO Center= 3.3D-01, -1.1D+00, -1.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.199023 3 O s 149 0.182873 6 C s 95 -0.168955 4 C s 34 0.167375 2 N px 61 -0.167094 3 O px 199 0.156111 8 O s 116 0.147541 5 C py 197 0.141304 8 O py 60 0.136441 3 O s 380 -0.134259 15 H s Vector 37 Occ=2.000000D+00 E=-3.398200D-01 MO Center= 8.7D-01, 3.3D-02, 6.5D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 142 0.202091 6 C px 390 0.180409 16 H s 331 0.176109 13 C px 138 0.139842 6 C px 389 0.123930 16 H s 327 0.115769 13 C px 146 0.101205 6 C px 41 0.098757 2 N s 170 0.097851 7 C py 410 -0.097921 18 H s Vector 38 Occ=2.000000D+00 E=-3.257946D-01 MO Center= 1.1D+00, 6.5D-01, 4.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.189067 8 O pz 149 0.166863 6 C s 202 0.163309 8 O pz 95 -0.160111 4 C s 171 0.134822 7 C pz 194 0.125923 8 O pz 197 -0.125070 8 O py 332 -0.123590 13 C py 199 -0.102638 8 O s 201 -0.099030 8 O py Vector 39 Occ=2.000000D+00 E=-3.121495D-01 MO Center= 8.6D-01, 6.8D-01, 3.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.345126 6 C s 95 0.330633 4 C s 198 -0.205883 8 O pz 202 -0.181336 8 O pz 332 -0.142880 13 C py 171 -0.140609 7 C pz 194 -0.137399 8 O pz 196 0.130070 8 O px 233 0.122528 9 C pz 200 0.106309 8 O px Vector 40 Occ=2.000000D+00 E=-2.933064D-01 MO Center= 1.3D+00, 2.6D-01, 3.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 197 0.225281 8 O py 201 0.173580 8 O py 199 0.155441 8 O s 115 -0.152195 5 C px 193 0.152496 8 O py 88 0.117318 4 C px 149 0.112591 6 C s 143 0.110898 6 C py 95 -0.107239 4 C s 111 -0.106378 5 C px Vector 41 Occ=2.000000D+00 E=-2.685312D-01 MO Center= 8.7D-01, 2.1D-01, -7.2D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.243073 6 C s 95 0.231527 4 C s 360 0.173908 14 O pz 197 -0.159064 8 O py 364 0.146454 14 O pz 170 0.142177 7 C py 199 -0.140982 8 O s 116 0.134017 5 C py 361 -0.133683 14 O s 201 -0.127658 8 O py Vector 42 Occ=2.000000D+00 E=-2.398497D-01 MO Center= -2.1D-01, -9.5D-03, -6.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 361 -0.210366 14 O s 95 0.195392 4 C s 149 -0.187962 6 C s 359 0.166278 14 O py 360 0.151650 14 O pz 357 -0.138959 14 O s 363 0.136356 14 O py 364 0.130878 14 O pz 420 0.127653 19 H s 355 0.114478 14 O py Vector 43 Occ=2.000000D+00 E=-2.150838D-01 MO Center= 1.0D+00, -5.0D-01, 5.4D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.211157 5 C pz 144 0.174474 6 C pz 198 -0.160959 8 O pz 121 0.154210 5 C pz 202 -0.148157 8 O pz 148 0.134508 6 C pz 113 0.132163 5 C pz 149 -0.124973 6 C s 90 0.121393 4 C pz 360 0.112920 14 O pz Vector 44 Occ=2.000000D+00 E=-1.844103D-01 MO Center= -8.7D-01, 1.8D+00, 3.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 0.376551 10 N s 278 0.259934 11 O py 282 0.245564 11 O py 274 0.178539 11 O py 305 0.167252 12 O py 284 -0.158550 11 O s 304 -0.154835 12 O px 308 -0.150327 12 O px 232 -0.144677 9 C py 309 0.143372 12 O py Vector 45 Occ=2.000000D+00 E=-1.815230D-01 MO Center= -8.9D-01, -2.0D+00, -6.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.316969 2 N s 62 -0.225420 3 O py 66 -0.214783 3 O py 7 -0.168918 1 O px 8 -0.168371 1 O py 11 -0.168701 1 O px 58 -0.154908 3 O py 12 -0.141380 1 O py 9 -0.130944 1 O pz 97 0.122417 4 C py Vector 46 Occ=2.000000D+00 E=-1.769210D-01 MO Center= -9.4D-01, 1.3D+00, 3.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.260470 4 C s 149 -0.258348 6 C s 279 -0.221403 11 O pz 306 0.209427 12 O pz 283 -0.205863 11 O pz 310 0.186690 12 O pz 9 -0.152567 1 O pz 275 -0.149126 11 O pz 302 0.140685 12 O pz 13 -0.139647 1 O pz Vector 47 Occ=2.000000D+00 E=-1.763170D-01 MO Center= -9.8D-01, -1.6D+00, -5.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.254460 3 O pz 67 0.231610 3 O pz 9 -0.228705 1 O pz 13 -0.209623 1 O pz 59 0.171364 3 O pz 5 -0.153536 1 O pz 279 0.144725 11 O pz 257 0.140453 10 N s 283 0.137018 11 O pz 41 -0.132505 2 N s Vector 48 Occ=2.000000D+00 E=-1.632642D-01 MO Center= -8.7D-01, -1.7D-01, -9.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 0.242298 14 O px 362 0.224815 14 O px 359 0.183283 14 O py 363 0.177418 14 O py 354 0.163821 14 O px 62 0.154548 3 O py 66 0.138645 3 O py 355 0.123720 14 O py 63 -0.109888 3 O pz 58 0.104183 3 O py Vector 49 Occ=2.000000D+00 E=-1.563127D-01 MO Center= -8.2D-01, 1.3D+00, 4.8D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 0.267419 12 O px 308 0.242368 12 O px 278 0.217571 11 O py 282 0.211959 11 O py 300 0.182473 12 O px 62 -0.175142 3 O py 66 -0.165146 3 O py 274 0.147040 11 O py 309 -0.131760 12 O py 305 -0.123727 12 O py Vector 50 Occ=2.000000D+00 E=-1.519939D-01 MO Center= -7.5D-01, -1.3D+00, -4.6D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.333940 6 C s 95 -0.300240 4 C s 7 0.254664 1 O px 11 0.235995 1 O px 62 -0.234669 3 O py 66 -0.223159 3 O py 3 0.174023 1 O px 58 -0.159383 3 O py 304 -0.154472 12 O px 308 -0.143960 12 O px Vector 51 Occ=2.000000D+00 E=-1.367844D-01 MO Center= 4.6D-01, 3.6D-01, 2.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 0.205502 9 C pz 198 -0.159602 8 O pz 202 -0.154502 8 O pz 171 0.151650 7 C pz 90 -0.148473 4 C pz 229 0.142092 9 C pz 175 0.133913 7 C pz 221 0.129527 9 C pz 117 -0.120317 5 C pz 94 -0.118492 4 C pz Vector 52 Occ=2.000000D+00 E=-7.873960D-02 MO Center= 3.9D-01, -3.2D-01, 4.6D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 148 -0.214613 6 C pz 94 0.205975 4 C pz 90 0.202412 4 C pz 144 -0.203202 6 C pz 95 0.179722 4 C s 149 -0.168245 6 C s 225 0.161921 9 C pz 229 0.154346 9 C pz 140 -0.129991 6 C pz 86 0.128318 4 C pz Vector 53 Occ=0.000000D+00 E= 4.660088D-02 MO Center= 3.9D-02, -1.7D-01, 1.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.256377 5 C pz 175 -0.211957 7 C pz 40 -0.202195 2 N pz 121 0.199069 5 C pz 36 -0.180629 2 N pz 341 0.177310 13 C pz 98 -0.171227 4 C pz 117 0.170227 5 C pz 171 -0.169559 7 C pz 256 0.166787 10 N pz Vector 54 Occ=0.000000D+00 E= 8.069852D-02 MO Center= 4.3D+00, 4.3D-01, 1.4D+00, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 3.931686 16 H s 150 -3.443462 6 C px 95 -3.229012 4 C s 231 -1.638618 9 C px 149 1.454495 6 C s 402 1.319403 17 H s 96 -1.152177 4 C px 230 -1.072275 9 C s 176 -0.969704 7 C s 257 -0.904029 10 N s Vector 55 Occ=0.000000D+00 E= 9.065484D-02 MO Center= -2.4D-01, -1.3D-01, -1.6D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.235908 6 C s 95 -0.859027 4 C s 340 -0.693313 13 C py 392 -0.676735 16 H s 422 0.482073 19 H s 152 0.463240 6 C pz 412 -0.434405 18 H s 177 -0.420164 7 C px 233 -0.367455 9 C pz 150 0.299859 6 C px Vector 56 Occ=0.000000D+00 E= 1.101786D-01 MO Center= 3.5D+00, -1.3D+00, 6.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 4.032753 15 H s 392 3.499992 16 H s 124 3.156300 5 C py 149 -2.834865 6 C s 402 -2.493145 17 H s 150 -2.367489 6 C px 177 2.350182 7 C px 122 -1.599467 5 C s 340 1.528409 13 C py 178 1.208063 7 C py Vector 57 Occ=0.000000D+00 E= 1.258370D-01 MO Center= -1.6D+00, 7.3D-01, -7.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 3.892687 18 H s 95 -3.043290 4 C s 392 -2.909335 16 H s 339 2.869558 13 C px 149 2.213495 6 C s 422 2.096767 19 H s 340 -1.989706 13 C py 150 1.958540 6 C px 338 -1.937728 13 C s 382 1.405992 15 H s Vector 58 Occ=0.000000D+00 E= 1.375973D-01 MO Center= 1.4D+00, -5.0D-01, -1.8D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 6.528690 16 H s 382 -5.667120 15 H s 124 -4.103807 5 C py 150 -4.113487 6 C px 149 -2.928499 6 C s 123 2.449003 5 C px 422 2.106253 19 H s 340 -1.927153 13 C py 402 -1.921958 17 H s 412 -1.892897 18 H s Vector 59 Occ=0.000000D+00 E= 1.460696D-01 MO Center= 2.7D-01, -7.6D-01, 6.4D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 5.484665 15 H s 412 -5.213066 18 H s 392 -4.704402 16 H s 339 -3.994836 13 C px 124 3.667697 5 C py 150 3.095414 6 C px 341 2.142599 13 C pz 123 -2.083607 5 C px 402 2.054718 17 H s 177 -1.944610 7 C px Vector 60 Occ=0.000000D+00 E= 1.671855D-01 MO Center= 3.6D-01, 7.6D-01, 4.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.081642 10 N s 231 6.071685 9 C px 150 5.214566 6 C px 392 -4.158547 16 H s 149 -3.936512 6 C s 41 3.452515 2 N s 338 -3.315387 13 C s 177 -3.280504 7 C px 412 3.063930 18 H s 96 3.023578 4 C px Vector 61 Occ=0.000000D+00 E= 1.708871D-01 MO Center= 5.6D-01, -5.9D-01, 1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.185091 2 N s 97 2.049024 4 C py 95 -1.773538 4 C s 98 -1.337712 4 C pz 125 1.210711 5 C pz 149 1.186903 6 C s 412 -1.087438 18 H s 257 -0.988001 10 N s 340 -0.929891 13 C py 231 -0.913417 9 C px Vector 62 Occ=0.000000D+00 E= 1.753347D-01 MO Center= 9.1D-01, -2.2D-01, -5.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.303744 4 C py 41 3.092255 2 N s 232 2.776651 9 C py 340 -2.642682 13 C py 422 1.436980 19 H s 14 -1.299870 1 O s 341 1.281324 13 C pz 42 1.242789 2 N px 152 1.130878 6 C pz 177 -1.134179 7 C px Vector 63 Occ=0.000000D+00 E= 1.799505D-01 MO Center= 9.8D-01, 3.1D-01, 6.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 4.195377 9 C py 41 3.978563 2 N s 149 -3.605240 6 C s 97 2.938934 4 C py 257 -2.256069 10 N s 338 -1.944045 13 C s 402 1.832032 17 H s 203 1.805265 8 O s 233 1.711154 9 C pz 177 -1.655426 7 C px Vector 64 Occ=0.000000D+00 E= 1.841057D-01 MO Center= 2.9D+00, -3.2D-02, 6.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.814459 4 C s 149 -19.815215 6 C s 150 11.034224 6 C px 392 -8.035341 16 H s 231 7.803709 9 C px 97 7.629963 4 C py 96 6.479543 4 C px 41 5.342544 2 N s 177 4.948435 7 C px 340 4.406468 13 C py Vector 65 Occ=0.000000D+00 E= 2.003620D-01 MO Center= 1.1D+00, -9.0D-01, -7.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.593854 2 N s 125 1.546068 5 C pz 341 -1.461024 13 C pz 177 1.380923 7 C px 150 -1.353728 6 C px 392 1.249764 16 H s 98 1.116466 4 C pz 149 -1.090106 6 C s 152 -1.085982 6 C pz 412 1.067275 18 H s Vector 66 Occ=0.000000D+00 E= 2.062849D-01 MO Center= 7.1D-01, -2.3D-01, 1.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 5.310020 9 C py 95 5.042449 4 C s 257 -4.973877 10 N s 149 -4.703892 6 C s 178 -3.241205 7 C py 341 2.410677 13 C pz 179 -2.196345 7 C pz 412 -2.033458 18 H s 14 -1.690626 1 O s 365 1.687184 14 O s Vector 67 Occ=0.000000D+00 E= 2.103810D-01 MO Center= 1.9D+00, -8.5D-01, 2.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.698275 6 C s 150 6.214616 6 C px 392 -6.159757 16 H s 177 -5.983184 7 C px 382 -4.875420 15 H s 124 -4.546522 5 C py 340 -3.572292 13 C py 95 -3.466884 4 C s 338 3.030408 13 C s 122 2.663085 5 C s Vector 68 Occ=0.000000D+00 E= 2.130692D-01 MO Center= 9.4D-01, 1.1D+00, 2.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 231 2.897821 9 C px 179 -2.407145 7 C pz 178 2.337940 7 C py 149 -2.226453 6 C s 340 -2.207091 13 C py 97 1.609921 4 C py 152 1.600503 6 C pz 233 1.503676 9 C pz 257 1.500748 10 N s 311 1.500242 12 O s Vector 69 Occ=0.000000D+00 E= 2.187542D-01 MO Center= 7.8D-01, -1.2D-01, 5.4D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 19.798008 4 C s 149 -18.566414 6 C s 178 -9.287891 7 C py 257 -6.057800 10 N s 230 5.617029 9 C s 41 -5.507220 2 N s 340 5.340330 13 C py 123 4.762224 5 C px 150 4.309366 6 C px 232 4.292598 9 C py Vector 70 Occ=0.000000D+00 E= 2.321034D-01 MO Center= -7.4D-01, 4.7D-01, -2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.335559 4 C s 339 -6.720502 13 C px 149 -5.871356 6 C s 340 5.316158 13 C py 412 -4.192063 18 H s 233 -2.983150 9 C pz 230 2.540628 9 C s 422 -2.489719 19 H s 178 -2.453153 7 C py 341 2.459711 13 C pz Vector 71 Occ=0.000000D+00 E= 2.327900D-01 MO Center= 4.6D-01, -3.8D-01, -4.6D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.661532 6 C s 233 -5.191905 9 C pz 179 4.824242 7 C pz 95 -4.569448 4 C s 232 -4.203344 9 C py 257 4.201620 10 N s 178 4.076162 7 C py 123 -3.188866 5 C px 339 -3.170424 13 C px 97 -2.887416 4 C py Vector 72 Occ=0.000000D+00 E= 2.419727D-01 MO Center= -3.8D-01, 5.1D-01, -1.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.170639 10 N s 339 -6.597144 13 C px 412 -6.376089 18 H s 232 -5.662438 9 C py 149 3.367520 6 C s 233 3.354566 9 C pz 178 3.024612 7 C py 179 -2.926993 7 C pz 284 -2.678989 11 O s 95 -2.355416 4 C s Vector 73 Occ=0.000000D+00 E= 2.432509D-01 MO Center= -4.0D-01, -1.8D-01, 2.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.180114 10 N s 232 -8.865623 9 C py 97 -7.598686 4 C py 95 -7.374070 4 C s 149 6.923005 6 C s 123 -5.810406 5 C px 41 -5.764981 2 N s 178 5.672178 7 C py 412 5.260125 18 H s 124 4.956372 5 C py Vector 74 Occ=0.000000D+00 E= 2.494222D-01 MO Center= 1.3D+00, -7.5D-01, 1.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -40.764627 6 C s 95 37.844356 4 C s 177 12.656661 7 C px 123 11.134087 5 C px 178 -10.166880 7 C py 231 9.147125 9 C px 340 7.756431 13 C py 230 6.446473 9 C s 41 -6.341292 2 N s 257 5.800619 10 N s Vector 75 Occ=0.000000D+00 E= 2.525466D-01 MO Center= 9.1D-01, -7.6D-01, 1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.653882 4 C s 124 9.355756 5 C py 41 -8.957377 2 N s 149 -8.141166 6 C s 382 6.932306 15 H s 340 6.756573 13 C py 151 -5.350374 6 C py 150 5.079171 6 C px 392 -4.063059 16 H s 97 -3.857982 4 C py Vector 76 Occ=0.000000D+00 E= 2.585147D-01 MO Center= -8.6D-02, 6.7D-03, 1.6D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -20.925492 6 C s 95 19.616609 4 C s 340 6.500269 13 C py 231 6.386923 9 C px 311 4.960286 12 O s 341 4.951947 13 C pz 177 4.570726 7 C px 123 4.477181 5 C px 98 -4.319161 4 C pz 125 3.943484 5 C pz Vector 77 Occ=0.000000D+00 E= 2.663672D-01 MO Center= 4.5D-01, -6.4D-01, -3.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 18.968058 4 C s 149 -18.367106 6 C s 232 11.711599 9 C py 231 10.800578 9 C px 150 10.205225 6 C px 178 -10.061388 7 C py 392 -8.016674 16 H s 382 7.025115 15 H s 233 6.539353 9 C pz 339 -6.375826 13 C px Vector 78 Occ=0.000000D+00 E= 2.687718D-01 MO Center= -5.3D-01, -4.3D-01, -3.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -19.362646 6 C s 95 17.896550 4 C s 340 7.998816 13 C py 341 -7.608714 13 C pz 233 7.239214 9 C pz 98 6.482818 4 C pz 177 5.607772 7 C px 41 5.357889 2 N s 124 5.285997 5 C py 178 -4.362585 7 C py Vector 79 Occ=0.000000D+00 E= 2.701809D-01 MO Center= 1.5D+00, -9.4D-01, -2.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.351753 4 C s 125 7.700650 5 C pz 149 -7.702247 6 C s 98 -7.368218 4 C pz 179 6.119665 7 C pz 152 -5.866174 6 C pz 341 5.703918 13 C pz 233 -5.140139 9 C pz 41 -3.974768 2 N s 178 -3.763461 7 C py Vector 80 Occ=0.000000D+00 E= 2.817667D-01 MO Center= 5.6D-01, -1.9D-01, 3.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -10.836857 6 C s 177 10.509687 7 C px 95 10.242254 4 C s 123 6.890475 5 C px 150 -6.610349 6 C px 96 -5.842860 4 C px 124 4.657073 5 C py 258 4.284611 10 N px 231 -4.057455 9 C px 42 3.601825 2 N px Vector 81 Occ=0.000000D+00 E= 2.888087D-01 MO Center= 1.1D+00, -4.0D-03, 5.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.383481 6 C s 150 6.802083 6 C px 177 -6.757258 7 C px 392 -6.698455 16 H s 41 6.223207 2 N s 95 -5.517433 4 C s 14 -3.883235 1 O s 284 3.415950 11 O s 203 3.334082 8 O s 311 -3.183875 12 O s Vector 82 Occ=0.000000D+00 E= 3.016333D-01 MO Center= -1.1D+00, -5.0D-01, -4.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 11.792774 13 C py 42 -10.584115 2 N px 68 -9.727617 3 O s 257 -8.745721 10 N s 284 7.660174 11 O s 14 6.805374 1 O s 258 6.571256 10 N px 96 6.331961 4 C px 41 5.715466 2 N s 43 5.696623 2 N py Vector 83 Occ=0.000000D+00 E= 3.064776D-01 MO Center= -4.6D-01, 1.5D-01, 3.1D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -77.442593 6 C s 95 72.965540 4 C s 178 -23.510602 7 C py 231 20.510827 9 C px 177 17.669555 7 C px 123 15.711521 5 C px 232 15.238964 9 C py 340 14.860810 13 C py 230 13.083470 9 C s 233 10.913148 9 C pz Vector 84 Occ=0.000000D+00 E= 3.164807D-01 MO Center= 6.2D-01, 3.4D-01, 2.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.108375 10 N s 232 -7.072894 9 C py 311 -5.651835 12 O s 124 -3.274000 5 C py 233 -3.169573 9 C pz 150 3.011863 6 C px 259 2.929829 10 N py 341 2.811642 13 C pz 177 2.602868 7 C px 392 -2.588317 16 H s Vector 85 Occ=0.000000D+00 E= 3.225950D-01 MO Center= 2.2D-01, -9.3D-03, -2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 26.947415 6 C s 95 -20.506712 4 C s 231 -13.593094 9 C px 41 -10.110523 2 N s 257 -9.721800 10 N s 97 -8.060746 4 C py 96 -7.159361 4 C px 150 -6.269889 6 C px 340 -5.409615 13 C py 338 4.631997 13 C s Vector 86 Occ=0.000000D+00 E= 3.280515D-01 MO Center= 2.9D-01, -9.6D-01, -6.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 13.978892 2 N s 97 12.836027 4 C py 340 -8.020543 13 C py 232 7.971208 9 C py 14 -6.749583 1 O s 257 -5.701998 10 N s 124 -5.576832 5 C py 43 -5.216930 2 N py 231 -4.343205 9 C px 98 3.679765 4 C pz Vector 87 Occ=0.000000D+00 E= 3.295629D-01 MO Center= -5.9D-02, -3.8D-01, 5.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.405083 4 C s 149 -10.869706 6 C s 41 -7.518937 2 N s 257 -7.461720 10 N s 150 5.808315 6 C px 230 5.020219 9 C s 232 4.814069 9 C py 178 -4.454459 7 C py 340 4.200918 13 C py 392 -4.174715 16 H s Vector 88 Occ=0.000000D+00 E= 3.406491D-01 MO Center= 1.4D-01, 8.3D-02, -2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 15.042661 6 C s 95 -13.656598 4 C s 97 -13.642791 4 C py 257 13.421954 10 N s 41 -13.014513 2 N s 232 -12.708865 9 C py 311 -5.976039 12 O s 96 -5.788862 4 C px 233 -5.789186 9 C pz 14 4.619521 1 O s Vector 89 Occ=0.000000D+00 E= 3.493170D-01 MO Center= -1.7D-01, -5.2D-01, -7.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 6.357990 6 C px 231 5.474376 9 C px 149 -5.072545 6 C s 95 4.374020 4 C s 124 -4.048496 5 C py 257 3.544589 10 N s 258 -3.348475 10 N px 392 -3.299297 16 H s 96 3.242835 4 C px 284 -3.084278 11 O s Vector 90 Occ=0.000000D+00 E= 3.546984D-01 MO Center= -3.3D-01, -7.0D-02, -5.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.539928 10 N s 340 -4.714849 13 C py 95 -3.907021 4 C s 149 3.652638 6 C s 41 -3.016646 2 N s 98 -1.810609 4 C pz 232 -1.511320 9 C py 43 -1.493381 2 N py 124 -1.459132 5 C py 150 1.431904 6 C px Vector 91 Occ=0.000000D+00 E= 3.610598D-01 MO Center= 2.1D-01, 2.6D-01, -5.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 26.801787 4 C s 149 -25.261855 6 C s 340 10.556345 13 C py 150 10.186554 6 C px 96 7.799910 4 C px 97 6.855674 4 C py 42 -6.805622 2 N px 231 6.612112 9 C px 178 -5.888963 7 C py 68 -5.518105 3 O s Vector 92 Occ=0.000000D+00 E= 3.657284D-01 MO Center= -4.6D-01, 1.2D-01, -3.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.922154 2 N s 232 8.394981 9 C py 98 6.692336 4 C pz 97 6.165579 4 C py 149 -5.812787 6 C s 95 5.589912 4 C s 257 -4.679312 10 N s 178 -4.632358 7 C py 259 -4.429977 10 N py 150 3.832455 6 C px Vector 93 Occ=0.000000D+00 E= 3.725732D-01 MO Center= 8.7D-02, 8.6D-01, 5.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 14.576627 10 N s 232 -6.942428 9 C py 284 -5.780874 11 O s 231 5.457680 9 C px 41 5.306767 2 N s 178 4.746400 7 C py 179 3.983126 7 C pz 258 -3.767705 10 N px 233 -3.532350 9 C pz 172 -3.015107 7 C s Vector 94 Occ=0.000000D+00 E= 3.784097D-01 MO Center= 1.2D-01, 1.3D-01, -2.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 26.881381 6 C s 95 -21.940162 4 C s 177 -12.496099 7 C px 340 -9.322327 13 C py 178 7.705913 7 C py 257 -7.610793 10 N s 123 -7.406882 5 C px 258 -5.027504 10 N px 311 4.520824 12 O s 150 4.433481 6 C px Vector 95 Occ=0.000000D+00 E= 3.850133D-01 MO Center= 1.9D-01, 6.5D-01, 1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.711640 4 C s 149 -10.335414 6 C s 340 5.301174 13 C py 177 4.376172 7 C px 41 -3.610149 2 N s 150 3.486213 6 C px 311 -2.607064 12 O s 98 2.274890 4 C pz 260 2.250528 10 N pz 172 2.118578 7 C s Vector 96 Occ=0.000000D+00 E= 3.887503D-01 MO Center= 1.4D-01, 7.2D-01, 3.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 7.370132 13 C py 95 6.465249 4 C s 149 -4.395386 6 C s 177 4.411101 7 C px 232 -4.281671 9 C py 341 -3.928382 13 C pz 231 -2.993371 9 C px 150 2.814354 6 C px 233 2.741070 9 C pz 339 2.726674 13 C px Vector 97 Occ=0.000000D+00 E= 3.943948D-01 MO Center= 5.3D-01, -1.8D-01, 3.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 5.455450 13 C py 95 4.978412 4 C s 41 4.782661 2 N s 149 -4.776122 6 C s 124 4.589605 5 C py 382 3.818586 15 H s 150 3.321130 6 C px 178 -3.115236 7 C py 179 -2.794537 7 C pz 258 2.770150 10 N px Vector 98 Occ=0.000000D+00 E= 3.994274D-01 MO Center= 4.1D-01, -4.5D-01, 3.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.965698 6 C s 124 5.356887 5 C py 150 4.831798 6 C px 382 4.801430 15 H s 123 -4.702573 5 C px 392 -3.759150 16 H s 179 3.493373 7 C pz 177 -2.988626 7 C px 95 -2.925031 4 C s 381 2.641361 15 H s Vector 99 Occ=0.000000D+00 E= 4.043916D-01 MO Center= 2.2D-01, 3.2D-01, 4.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 16.082556 6 C s 95 -13.907391 4 C s 257 -10.767670 10 N s 97 -6.889265 4 C py 177 -6.281496 7 C px 150 -5.407476 6 C px 98 -5.325505 4 C pz 231 -5.004900 9 C px 233 -4.289676 9 C pz 96 -4.265824 4 C px Vector 100 Occ=0.000000D+00 E= 4.098101D-01 MO Center= 3.4D-01, -2.9D-01, 1.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.146093 4 C s 340 12.234080 13 C py 149 -11.860329 6 C s 124 7.259873 5 C py 177 6.789476 7 C px 232 -6.689518 9 C py 151 -6.483615 6 C py 150 6.368603 6 C px 41 -5.425379 2 N s 97 -4.857367 4 C py Vector 101 Occ=0.000000D+00 E= 4.146768D-01 MO Center= -2.3D-02, 5.6D-01, 1.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -9.316977 6 C s 95 9.131054 4 C s 339 -6.186229 13 C px 150 -4.523655 6 C px 412 -4.153931 18 H s 340 4.012087 13 C py 124 3.565397 5 C py 177 3.508271 7 C px 257 -3.515432 10 N s 392 3.159990 16 H s Vector 102 Occ=0.000000D+00 E= 4.183772D-01 MO Center= 1.0D-01, -8.1D-01, -1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 10.782047 6 C px 231 10.302518 9 C px 149 -7.456606 6 C s 392 -6.329489 16 H s 257 6.175390 10 N s 124 5.561250 5 C py 338 -5.584644 13 C s 95 5.474416 4 C s 382 4.543936 15 H s 96 4.350197 4 C px Vector 103 Occ=0.000000D+00 E= 4.263428D-01 MO Center= -4.6D-04, 9.6D-03, -4.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 60.636643 4 C s 149 -58.576203 6 C s 178 -20.313423 7 C py 41 -18.807302 2 N s 232 18.866070 9 C py 231 14.852039 9 C px 230 13.526078 9 C s 177 13.400012 7 C px 123 9.577054 5 C px 97 7.601194 4 C py Vector 104 Occ=0.000000D+00 E= 4.317734D-01 MO Center= -6.9D-02, -4.9D-01, -3.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 11.215841 2 N px 123 8.488539 5 C px 68 7.747025 3 O s 96 -7.576145 4 C px 43 -6.927224 2 N py 14 -6.873098 1 O s 340 -5.312893 13 C py 178 -5.003652 7 C py 232 4.550877 9 C py 149 -4.278831 6 C s Vector 105 Occ=0.000000D+00 E= 4.337167D-01 MO Center= -3.3D-01, 1.0D+00, 5.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -23.034561 6 C s 95 22.300442 4 C s 231 12.533719 9 C px 258 -9.995122 10 N px 233 9.622849 9 C pz 150 8.628562 6 C px 260 -8.387449 10 N pz 311 7.600767 12 O s 178 -6.806842 7 C py 284 -6.314973 11 O s Vector 106 Occ=0.000000D+00 E= 4.415214D-01 MO Center= 1.3D-01, -8.2D-01, -2.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 32.050948 6 C s 95 -27.524345 4 C s 177 -12.653148 7 C px 123 -11.107351 5 C px 178 8.712035 7 C py 150 7.454579 6 C px 340 -6.933238 13 C py 233 -6.688909 9 C pz 392 -6.121537 16 H s 231 -4.925080 9 C px Vector 107 Occ=0.000000D+00 E= 4.439583D-01 MO Center= 1.9D-01, -3.3D-01, -2.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 203 7.344610 8 O s 177 -6.817602 7 C px 98 -6.675253 4 C pz 149 6.427840 6 C s 150 5.626104 6 C px 44 5.116630 2 N pz 259 4.673765 10 N py 95 -4.643286 4 C s 392 -3.863985 16 H s 340 -3.738435 13 C py Vector 108 Occ=0.000000D+00 E= 4.473215D-01 MO Center= 1.7D-02, -4.2D-01, -2.4D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 3.904755 5 C py 382 3.843804 15 H s 232 3.612336 9 C py 177 3.521857 7 C px 179 3.511082 7 C pz 149 -3.354184 6 C s 95 3.234729 4 C s 233 -3.083188 9 C pz 98 -3.036372 4 C pz 259 -2.777069 10 N py Vector 109 Occ=0.000000D+00 E= 4.551859D-01 MO Center= -3.3D-01, 2.5D-01, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.537992 6 C s 95 -9.078643 4 C s 340 7.228513 13 C py 233 -6.481911 9 C pz 232 -6.364749 9 C py 97 -6.240752 4 C py 257 -4.972369 10 N s 178 4.406174 7 C py 177 -3.885740 7 C px 231 -3.879167 9 C px Vector 110 Occ=0.000000D+00 E= 4.585136D-01 MO Center= 2.3D-01, -9.3D-02, 4.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 18.211651 6 C s 95 -13.455487 4 C s 124 -9.710254 5 C py 203 -8.571318 8 O s 340 -7.341270 13 C py 233 -7.281436 9 C pz 177 -6.501568 7 C px 178 5.484126 7 C py 382 -5.365644 15 H s 338 5.158913 13 C s Vector 111 Occ=0.000000D+00 E= 4.690844D-01 MO Center= -4.9D-01, 4.3D-01, -4.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 9.198335 13 C px 231 -7.340184 9 C px 179 5.998879 7 C pz 177 5.255423 7 C px 43 -4.329259 2 N py 412 4.298335 18 H s 259 -4.236655 10 N py 68 4.214307 3 O s 258 4.104895 10 N px 233 -4.006348 9 C pz Vector 112 Occ=0.000000D+00 E= 4.740508D-01 MO Center= -9.0D-02, -4.2D-02, 1.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.504443 4 C s 149 -9.658921 6 C s 258 -6.782104 10 N px 150 6.551660 6 C px 42 -6.324595 2 N px 96 6.262705 4 C px 98 5.411332 4 C pz 123 -5.307855 5 C px 284 -5.256771 11 O s 151 -5.087794 6 C py Vector 113 Occ=0.000000D+00 E= 4.799270D-01 MO Center= -3.4D-01, 3.8D-01, 3.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 9.770941 9 C py 259 -8.386691 10 N py 340 -5.466950 13 C py 338 -4.918869 13 C s 177 -4.350401 7 C px 311 4.359165 12 O s 43 3.954884 2 N py 95 -3.778738 4 C s 233 3.683587 9 C pz 339 -3.657544 13 C px Vector 114 Occ=0.000000D+00 E= 4.853063D-01 MO Center= -4.8D-01, 3.0D-01, -1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -59.691364 6 C s 95 55.765925 4 C s 231 24.388997 9 C px 178 -17.515932 7 C py 340 15.417359 13 C py 150 12.168632 6 C px 230 9.468510 9 C s 338 -9.275927 13 C s 232 8.982752 9 C py 96 8.612146 4 C px Vector 115 Occ=0.000000D+00 E= 4.862670D-01 MO Center= 3.6D-01, 9.7D-01, 3.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 9.950333 6 C s 95 -7.785523 4 C s 203 7.190752 8 O s 124 -5.703218 5 C py 178 -5.620776 7 C py 231 -5.567045 9 C px 96 -5.185161 4 C px 340 -5.204079 13 C py 42 5.023015 2 N px 177 -4.428907 7 C px Vector 116 Occ=0.000000D+00 E= 4.936643D-01 MO Center= -1.4D-01, 4.4D-02, -2.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.666747 6 C s 95 -8.867049 4 C s 203 6.444863 8 O s 124 -4.587454 5 C py 401 -4.477001 17 H s 340 -4.214775 13 C py 341 -4.228262 13 C pz 42 -4.137462 2 N px 177 -4.126993 7 C px 98 3.977236 4 C pz Vector 117 Occ=0.000000D+00 E= 5.053055D-01 MO Center= -2.5D-01, -3.0D-01, -6.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.502073 2 N py 421 -5.657208 19 H s 95 5.434587 4 C s 149 -5.413024 6 C s 340 5.431379 13 C py 14 5.335890 1 O s 260 4.540239 10 N pz 365 4.069859 14 O s 97 -3.432766 4 C py 367 3.346124 14 O py Vector 118 Occ=0.000000D+00 E= 5.117460D-01 MO Center= -3.7D-01, -7.6D-01, -5.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -27.255508 6 C s 95 25.892352 4 C s 177 10.627885 7 C px 97 10.530021 4 C py 232 10.419216 9 C py 43 -9.073822 2 N py 178 -6.378314 7 C py 14 -6.283644 1 O s 123 5.659064 5 C px 124 5.464087 5 C py Vector 119 Occ=0.000000D+00 E= 5.168742D-01 MO Center= 1.1D-01, 5.4D-03, -7.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.478538 4 C s 340 11.014683 13 C py 149 -9.373113 6 C s 177 6.732441 7 C px 41 -5.984488 2 N s 97 -5.904540 4 C py 124 5.592381 5 C py 203 -5.512346 8 O s 96 -5.192646 4 C px 68 4.792339 3 O s Vector 120 Occ=0.000000D+00 E= 5.328931D-01 MO Center= 2.8D-01, 1.1D+00, 7.7D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 26.442647 4 C s 149 -23.790158 6 C s 232 15.356286 9 C py 257 -15.283864 10 N s 178 -10.579325 7 C py 259 -8.429475 10 N py 233 7.880687 9 C pz 311 7.403039 12 O s 230 7.232105 9 C s 150 6.708653 6 C px Vector 121 Occ=0.000000D+00 E= 5.436210D-01 MO Center= 2.3D-01, 1.9D-01, 3.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.401336 4 C s 149 -16.146736 6 C s 257 -12.241308 10 N s 41 8.181689 2 N s 340 7.162366 13 C py 284 6.489382 11 O s 68 -5.966613 3 O s 232 5.872348 9 C py 178 -5.594189 7 C py 258 5.443920 10 N px Vector 122 Occ=0.000000D+00 E= 5.462922D-01 MO Center= -3.0D-01, -8.2D-01, -8.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -42.396422 6 C s 95 39.759156 4 C s 231 11.633748 9 C px 177 11.201622 7 C px 178 -11.227737 7 C py 232 9.734070 9 C py 341 8.278700 13 C pz 123 7.705041 5 C px 365 7.579290 14 O s 233 7.133521 9 C pz Vector 123 Occ=0.000000D+00 E= 5.546108D-01 MO Center= -6.7D-01, -3.7D-01, -2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 22.501807 2 N s 95 -11.922869 4 C s 149 10.126444 6 C s 257 10.098268 10 N s 14 -9.464288 1 O s 68 -8.747794 3 O s 284 -6.719025 11 O s 311 -5.040805 12 O s 232 -4.239472 9 C py 341 -4.217845 13 C pz Vector 124 Occ=0.000000D+00 E= 5.582234D-01 MO Center= -1.1D+00, -3.6D-02, -4.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 17.186435 10 N s 41 13.353927 2 N s 232 -10.658111 9 C py 95 -8.574301 4 C s 178 7.669816 7 C py 339 7.129302 13 C px 97 6.669972 4 C py 284 -6.641851 11 O s 68 -5.912932 3 O s 149 5.452271 6 C s Vector 125 Occ=0.000000D+00 E= 5.732077D-01 MO Center= -4.0D-01, 1.1D+00, -6.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 -15.549091 14 O s 149 14.453576 6 C s 257 -12.656418 10 N s 95 -11.383027 4 C s 231 -8.913379 9 C px 421 8.202198 19 H s 258 6.126677 10 N px 284 5.958709 11 O s 338 5.227705 13 C s 341 -5.119877 13 C pz Vector 126 Occ=0.000000D+00 E= 5.805622D-01 MO Center= -3.5D-01, 3.4D-01, -4.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 28.097197 10 N s 41 -17.476919 2 N s 232 -13.642426 9 C py 284 -11.911044 11 O s 311 -11.284417 12 O s 14 9.923419 1 O s 97 -9.631549 4 C py 259 6.009745 10 N py 43 5.183400 2 N py 421 4.398370 19 H s Vector 127 Occ=0.000000D+00 E= 5.994234D-01 MO Center= 3.2D-01, -2.6D-01, 1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -38.613856 6 C s 95 35.823117 4 C s 41 -16.988229 2 N s 178 -11.598499 7 C py 231 10.293637 9 C px 232 10.303093 9 C py 68 8.421438 3 O s 177 7.926643 7 C px 230 7.412352 9 C s 311 7.363199 12 O s Vector 128 Occ=0.000000D+00 E= 6.211972D-01 MO Center= 1.1D+00, -1.7D-01, 1.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 9.952094 6 C s 95 -8.183478 4 C s 284 7.541511 11 O s 311 -5.638300 12 O s 14 5.019316 1 O s 43 4.836116 2 N py 68 -4.839665 3 O s 232 -4.682086 9 C py 97 -4.489001 4 C py 340 4.499905 13 C py Vector 129 Occ=0.000000D+00 E= 6.382932D-01 MO Center= 5.9D-01, -2.9D-01, 3.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.650236 3 O s 311 -11.648230 12 O s 149 -10.794372 6 C s 42 9.735319 2 N px 257 8.925423 10 N s 258 7.809202 10 N px 14 -7.710540 1 O s 95 7.672660 4 C s 177 7.683069 7 C px 150 -6.777006 6 C px Vector 130 Occ=0.000000D+00 E= 6.442504D-01 MO Center= 6.1D-01, 3.0D-01, 2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 13.768189 12 O s 284 -10.270417 11 O s 68 -9.819871 3 O s 41 8.298007 2 N s 258 -7.459031 10 N px 260 -6.699658 10 N pz 259 -5.651263 10 N py 42 -5.359164 2 N px 97 5.191424 4 C py 340 -4.786071 13 C py Vector 131 Occ=0.000000D+00 E= 6.483206D-01 MO Center= 5.8D-01, -5.1D-01, 1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 10.098319 6 C px 68 9.350857 3 O s 14 -7.422730 1 O s 258 -7.272801 10 N px 311 7.225908 12 O s 42 7.087518 2 N px 43 -7.003627 2 N py 340 -6.942212 13 C py 284 -6.780078 11 O s 392 -6.456566 16 H s Vector 132 Occ=0.000000D+00 E= 6.634247D-01 MO Center= 5.3D-01, 2.4D-01, -2.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 7.256227 13 C py 257 5.617454 10 N s 95 5.453008 4 C s 149 -5.348429 6 C s 311 -5.206907 12 O s 150 5.049592 6 C px 68 -4.693849 3 O s 42 -4.625072 2 N px 41 3.925457 2 N s 124 3.398117 5 C py Vector 133 Occ=0.000000D+00 E= 6.762534D-01 MO Center= 6.1D-01, -9.6D-02, 8.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 8.611674 11 O s 340 -6.176891 13 C py 257 -5.984201 10 N s 97 5.515434 4 C py 232 5.203364 9 C py 14 -4.417464 1 O s 150 4.290884 6 C px 43 -4.090021 2 N py 178 -3.618208 7 C py 124 -3.322004 5 C py Vector 134 Occ=0.000000D+00 E= 6.830708D-01 MO Center= -1.2D-01, -2.1D-01, 2.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -23.307392 6 C s 95 22.499166 4 C s 14 14.842776 1 O s 311 -13.742379 12 O s 68 -13.353099 3 O s 284 11.996044 11 O s 340 11.854317 13 C py 42 -11.631459 2 N px 258 9.446756 10 N px 43 7.942998 2 N py Vector 135 Occ=0.000000D+00 E= 6.879050D-01 MO Center= 5.0D-01, -3.9D-01, -1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 16.410717 6 C s 95 -14.611134 4 C s 14 12.319433 1 O s 68 -10.119883 3 O s 42 -8.410517 2 N px 43 7.596923 2 N py 178 6.989772 7 C py 123 -6.038708 5 C px 232 -5.657494 9 C py 284 -5.547110 11 O s Vector 136 Occ=0.000000D+00 E= 6.958037D-01 MO Center= 4.1D-01, -6.1D-01, -3.0D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 22.184284 6 C s 95 -20.029814 4 C s 14 8.041567 1 O s 97 -7.915262 4 C py 178 6.288833 7 C py 123 -6.232199 5 C px 177 -5.904987 7 C px 41 -5.588487 2 N s 232 -5.578819 9 C py 43 4.665422 2 N py Vector 137 Occ=0.000000D+00 E= 7.000840D-01 MO Center= 1.1D+00, -6.1D-01, 1.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 12.856744 6 C s 95 -11.442527 4 C s 41 -9.315074 2 N s 97 -7.047135 4 C py 232 -6.897270 9 C py 14 5.305217 1 O s 98 -4.440640 4 C pz 178 4.248697 7 C py 257 4.118853 10 N s 96 -4.033459 4 C px Vector 138 Occ=0.000000D+00 E= 7.119076D-01 MO Center= 3.7D-01, 5.7D-01, 3.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.375891 2 N s 149 -7.094626 6 C s 95 5.846095 4 C s 257 5.683506 10 N s 336 4.023385 13 C py 177 3.966717 7 C px 284 -3.449841 11 O s 97 3.373059 4 C py 68 -3.049679 3 O s 340 2.858328 13 C py Vector 139 Occ=0.000000D+00 E= 7.194776D-01 MO Center= 4.2D-01, -6.5D-01, 1.3D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 6.457055 2 N s 340 -6.248743 13 C py 14 -5.402486 1 O s 95 -5.254435 4 C s 43 -4.541075 2 N py 311 4.482985 12 O s 97 4.392395 4 C py 258 -4.066310 10 N px 177 -3.402036 7 C px 284 -3.080334 11 O s Vector 140 Occ=0.000000D+00 E= 7.251066D-01 MO Center= 1.1D+00, 3.6D-01, 4.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 231 6.379232 9 C px 118 -5.396931 5 C s 149 -4.543554 6 C s 258 -3.731981 10 N px 150 3.633744 6 C px 177 -3.504966 7 C px 178 -3.512882 7 C py 145 3.412222 6 C s 147 -3.389204 6 C py 96 3.368411 4 C px Vector 141 Occ=0.000000D+00 E= 7.466356D-01 MO Center= 1.8D-01, -1.3D-01, 1.4D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 19.832533 4 C s 149 -18.729418 6 C s 257 -9.038040 10 N s 340 8.695629 13 C py 177 7.626021 7 C px 284 5.992318 11 O s 178 -5.028915 7 C py 258 4.525283 10 N px 230 4.027345 9 C s 232 3.907922 9 C py Vector 142 Occ=0.000000D+00 E= 7.515524D-01 MO Center= 1.0D+00, -3.4D-01, 1.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.862363 4 C s 149 -6.571369 6 C s 14 4.993297 1 O s 124 4.128086 5 C py 172 -3.806620 7 C s 42 -3.554619 2 N px 91 3.417401 4 C s 147 3.209716 6 C py 43 3.069215 2 N py 232 2.937672 9 C py Vector 143 Occ=0.000000D+00 E= 7.610856D-01 MO Center= 4.5D-02, -3.7D-02, 2.7D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.711989 4 C s 149 -12.975459 6 C s 340 8.654000 13 C py 68 -6.445528 3 O s 42 -5.536184 2 N px 14 5.441506 1 O s 150 4.166247 6 C px 231 3.745597 9 C px 339 -3.576383 13 C px 43 3.470546 2 N py Vector 144 Occ=0.000000D+00 E= 7.771781D-01 MO Center= 8.6D-02, -6.6D-02, -2.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.119138 4 C s 149 -15.492871 6 C s 284 8.612502 11 O s 177 8.326634 7 C px 41 -7.056899 2 N s 311 -7.023745 12 O s 340 6.744153 13 C py 258 6.571171 10 N px 260 5.433644 10 N pz 150 -4.920235 6 C px Vector 145 Occ=0.000000D+00 E= 7.900280D-01 MO Center= -1.9D-01, -1.5D-01, 1.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.928083 6 C s 411 -5.685408 18 H s 95 -5.499099 4 C s 233 -4.251811 9 C pz 97 4.092519 4 C py 177 -4.039923 7 C px 232 -3.902890 9 C py 339 -3.744181 13 C px 257 3.681612 10 N s 335 -3.559334 13 C px Vector 146 Occ=0.000000D+00 E= 7.968201D-01 MO Center= -1.7D-01, 2.1D-01, -1.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -5.386071 10 N s 149 4.982289 6 C s 233 -4.589166 9 C pz 260 4.117568 10 N pz 259 3.911436 10 N py 338 3.790883 13 C s 95 -3.529682 4 C s 341 3.468926 13 C pz 284 3.296285 11 O s 228 3.253163 9 C py Vector 147 Occ=0.000000D+00 E= 8.040223D-01 MO Center= 5.1D-01, -6.6D-01, 2.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.581442 10 N s 41 6.073610 2 N s 227 4.571801 9 C px 232 -3.389273 9 C py 172 -2.959731 7 C s 173 2.939490 7 C px 411 -2.948624 18 H s 93 2.900340 4 C py 68 -2.765327 3 O s 233 -2.766963 9 C pz Vector 148 Occ=0.000000D+00 E= 8.098408D-01 MO Center= 8.5D-01, -8.2D-01, -9.2D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.059677 2 N s 97 6.663980 4 C py 340 -5.773134 13 C py 124 -5.228944 5 C py 14 -4.055091 1 O s 381 -3.744566 15 H s 232 3.464739 9 C py 119 3.416796 5 C px 150 -3.417662 6 C px 123 3.188091 5 C px Vector 149 Occ=0.000000D+00 E= 8.271513D-01 MO Center= 4.5D-01, -5.1D-01, 4.9D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 5.753022 5 C py 257 -5.115041 10 N s 381 4.639776 15 H s 120 3.924955 5 C py 41 -3.498838 2 N s 365 3.430126 14 O s 334 3.305567 13 C s 123 -3.172055 5 C px 382 3.181397 15 H s 339 -3.005324 13 C px Vector 150 Occ=0.000000D+00 E= 8.321038D-01 MO Center= 7.6D-02, -1.7D-01, -4.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 4.589745 10 N s 95 -3.358707 4 C s 334 3.364792 13 C s 227 3.193493 9 C px 150 -2.955081 6 C px 381 -2.731844 15 H s 120 -2.691408 5 C py 124 -2.537627 5 C py 173 2.382316 7 C px 172 -2.335626 7 C s Vector 151 Occ=0.000000D+00 E= 8.460245D-01 MO Center= 8.3D-01, -3.6D-01, -5.5D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 8.599001 6 C px 95 7.633491 4 C s 149 -6.069831 6 C s 145 -5.862915 6 C s 146 4.830884 6 C px 93 -4.743659 4 C py 42 -4.690780 2 N px 41 -4.623126 2 N s 123 -4.611081 5 C px 392 -4.611188 16 H s Vector 152 Occ=0.000000D+00 E= 8.549119D-01 MO Center= 1.7D+00, 3.8D-01, 5.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 11.029707 6 C px 95 9.072190 4 C s 231 8.432907 9 C px 149 -7.512642 6 C s 392 -5.021850 16 H s 391 -4.686493 16 H s 96 3.891776 4 C px 258 -3.823967 10 N px 118 3.712736 5 C s 177 -3.421773 7 C px Vector 153 Occ=0.000000D+00 E= 8.778159D-01 MO Center= 1.2D+00, 7.1D-01, 6.8D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.798046 10 N s 95 -5.275064 4 C s 149 4.137523 6 C s 150 -4.079160 6 C px 145 -4.022108 6 C s 97 -3.348031 4 C py 124 2.956712 5 C py 259 -2.772773 10 N py 258 2.658319 10 N px 228 -2.391120 9 C py Vector 154 Occ=0.000000D+00 E= 8.870252D-01 MO Center= 5.4D-01, 2.6D-01, 8.1D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 -4.824244 9 C px 173 -4.638681 7 C px 41 4.448442 2 N s 365 -4.314264 14 O s 145 4.031992 6 C s 229 -3.548516 9 C pz 336 -2.970592 13 C py 68 -2.726410 3 O s 335 -2.204937 13 C px 421 2.201277 19 H s Vector 155 Occ=0.000000D+00 E= 8.999798D-01 MO Center= 1.4D+00, -7.9D-01, 2.5D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.751472 6 C s 119 -5.103391 5 C px 147 -4.595830 6 C py 124 -3.999009 5 C py 150 3.547997 6 C px 284 -3.413827 11 O s 391 -2.821119 16 H s 258 -2.801642 10 N px 92 -2.762784 4 C px 118 -2.614563 5 C s Vector 156 Occ=0.000000D+00 E= 9.076403D-01 MO Center= 1.0D+00, -3.6D-01, 1.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.497249 6 C s 95 -9.420019 4 C s 227 -8.041293 9 C px 118 7.794261 5 C s 257 -7.525411 10 N s 173 -6.258958 7 C px 177 -6.135759 7 C px 147 5.803585 6 C py 91 -5.213363 4 C s 203 4.612600 8 O s Vector 157 Occ=0.000000D+00 E= 9.314309D-01 MO Center= 7.7D-01, 6.4D-01, 4.8D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 12.895697 10 N s 226 -8.287195 9 C s 232 -6.345241 9 C py 311 -4.312758 12 O s 95 -3.701767 4 C s 118 3.168889 5 C s 172 -2.977447 7 C s 145 2.883875 6 C s 231 2.677149 9 C px 336 2.475032 13 C py Vector 158 Occ=0.000000D+00 E= 9.353157D-01 MO Center= 1.1D+00, -3.7D-01, 7.3D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -17.823353 6 C s 95 16.742392 4 C s 118 10.304314 5 C s 150 6.967088 6 C px 92 -6.539535 4 C px 231 6.453046 9 C px 172 -5.580555 7 C s 257 5.028055 10 N s 334 -4.631680 13 C s 178 -4.438905 7 C py Vector 159 Occ=0.000000D+00 E= 9.450786D-01 MO Center= -1.4D-01, -3.7D-01, -5.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -12.537677 6 C s 95 12.430640 4 C s 41 -10.344867 2 N s 118 7.254827 5 C s 92 -7.107589 4 C px 91 6.350749 4 C s 336 5.138412 13 C py 145 -5.024431 6 C s 43 -4.602899 2 N py 230 3.877039 9 C s Vector 160 Occ=0.000000D+00 E= 9.667173D-01 MO Center= 9.3D-01, 1.3D-01, 4.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.809870 4 C s 149 -8.143735 6 C s 91 7.271029 4 C s 41 -6.648604 2 N s 172 5.785112 7 C s 177 5.505123 7 C px 203 -5.508342 8 O s 228 -3.414284 9 C py 119 3.280499 5 C px 43 -2.690093 2 N py Vector 161 Occ=0.000000D+00 E= 9.745309D-01 MO Center= 3.3D-01, -1.2D+00, -3.0D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.817874 2 N s 91 -8.360190 4 C s 93 6.973562 4 C py 119 -4.881796 5 C px 97 4.338579 4 C py 334 -4.351203 13 C s 92 -4.147582 4 C px 118 3.933067 5 C s 258 -3.245849 10 N px 120 -3.169673 5 C py Vector 162 Occ=0.000000D+00 E= 9.835435D-01 MO Center= 3.6D-01, 1.3D-01, 1.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 12.675488 9 C s 95 7.891496 4 C s 149 -6.821464 6 C s 172 -5.507616 7 C s 173 5.404509 7 C px 257 -5.144614 10 N s 91 5.074041 4 C s 232 4.542007 9 C py 93 4.152931 4 C py 118 -3.804875 5 C s Vector 163 Occ=0.000000D+00 E= 9.927241D-01 MO Center= 1.3D+00, 1.2D-01, 2.8D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 173 -10.270591 7 C px 95 9.467570 4 C s 149 -8.514303 6 C s 147 7.368519 6 C py 91 6.930505 4 C s 203 6.485740 8 O s 145 6.002509 6 C s 172 -5.966391 7 C s 119 5.876060 5 C px 93 -5.521207 4 C py Vector 164 Occ=0.000000D+00 E= 1.004677D+00 MO Center= 3.8D-02, 6.9D-01, 2.6D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -8.181119 6 C s 118 7.692919 5 C s 228 7.697673 9 C py 174 -6.157745 7 C py 149 -5.244370 6 C s 95 4.999316 4 C s 334 4.964208 13 C s 92 -4.491951 4 C px 229 3.491413 9 C pz 337 3.189632 13 C pz Vector 165 Occ=0.000000D+00 E= 1.012264D+00 MO Center= 5.7D-02, -4.5D-02, -3.1D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.172682 13 C s 118 -4.813623 5 C s 232 4.712738 9 C py 92 4.502431 4 C px 93 -4.191925 4 C py 257 -4.097046 10 N s 41 -3.390067 2 N s 226 -3.381172 9 C s 336 -3.290816 13 C py 365 3.234299 14 O s Vector 166 Occ=0.000000D+00 E= 1.020101D+00 MO Center= -2.8D-01, -1.1D+00, -4.7D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -17.460906 6 C s 95 16.662351 4 C s 41 -5.670633 2 N s 91 5.446933 4 C s 177 5.084382 7 C px 178 -4.730629 7 C py 231 4.164362 9 C px 123 4.105685 5 C px 93 -3.766494 4 C py 118 3.397772 5 C s Vector 167 Occ=0.000000D+00 E= 1.026233D+00 MO Center= -4.3D-01, -3.0D-01, 3.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 20.502205 6 C s 95 -18.004158 4 C s 231 -6.592631 9 C px 177 -6.091627 7 C px 257 -5.289340 10 N s 178 4.116854 7 C py 338 3.291106 13 C s 232 -3.238375 9 C py 98 -3.074309 4 C pz 97 -3.015334 4 C py Vector 168 Occ=0.000000D+00 E= 1.029749D+00 MO Center= 4.2D-02, 1.1D+00, 3.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 9.299701 6 C s 95 -6.876421 4 C s 257 -6.734858 10 N s 203 5.676272 8 O s 174 -5.305065 7 C py 177 -5.008224 7 C px 340 -4.515005 13 C py 232 4.047308 9 C py 92 -3.054894 4 C px 226 3.023675 9 C s Vector 169 Occ=0.000000D+00 E= 1.054488D+00 MO Center= 8.3D-02, 5.4D-01, 8.5D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.535353 7 C s 203 -6.774828 8 O s 174 5.520557 7 C py 227 -4.268773 9 C px 95 3.863618 4 C s 229 -2.779853 9 C pz 175 2.327815 7 C pz 149 -2.220321 6 C s 118 2.199663 5 C s 228 -2.195739 9 C py Vector 170 Occ=0.000000D+00 E= 1.069815D+00 MO Center= -2.0D-01, -9.8D-01, -1.5D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.391484 2 N s 226 7.514630 9 C s 95 -6.686949 4 C s 149 6.700341 6 C s 172 -6.216224 7 C s 68 -4.230394 3 O s 145 3.392896 6 C s 173 3.335523 7 C px 340 2.960186 13 C py 146 -2.774430 6 C px Vector 171 Occ=0.000000D+00 E= 1.090581D+00 MO Center= 2.1D-01, 8.4D-01, 3.1D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.177293 10 N s 226 6.777555 9 C s 365 -3.841128 14 O s 95 -3.799314 4 C s 149 3.441561 6 C s 334 -3.154691 13 C s 145 3.006428 6 C s 311 -2.975982 12 O s 172 -2.703638 7 C s 228 -2.685799 9 C py Vector 172 Occ=0.000000D+00 E= 1.097505D+00 MO Center= 5.4D-01, -4.2D-01, 2.5D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.887714 4 C s 149 -11.509605 6 C s 91 -8.755959 4 C s 334 7.985895 13 C s 41 -7.347520 2 N s 178 -5.060208 7 C py 93 -4.066476 4 C py 120 4.035098 5 C py 231 3.752524 9 C px 230 3.709606 9 C s Vector 173 Occ=0.000000D+00 E= 1.115296D+00 MO Center= 5.8D-01, 8.2D-01, 3.9D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.215203 6 C s 118 -7.624569 5 C s 257 6.770221 10 N s 174 6.601717 7 C py 173 -6.173107 7 C px 91 5.399775 4 C s 227 -4.937698 9 C px 340 -4.501394 13 C py 284 -4.423916 11 O s 334 -4.279048 13 C s Vector 174 Occ=0.000000D+00 E= 1.126330D+00 MO Center= 4.5D-01, -1.5D-01, 1.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.693416 5 C s 91 -7.461814 4 C s 145 -5.629822 6 C s 149 -5.285754 6 C s 95 4.931376 4 C s 119 -4.397021 5 C px 146 3.959964 6 C px 92 -3.808691 4 C px 172 3.713721 7 C s 340 2.824401 13 C py Vector 175 Occ=0.000000D+00 E= 1.140662D+00 MO Center= 6.7D-01, -3.2D-01, 2.6D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 12.405372 6 C s 172 -11.437178 7 C s 226 9.493437 9 C s 91 7.805481 4 C s 118 -7.305927 5 C s 334 -7.228538 13 C s 95 7.171310 4 C s 146 -7.182634 6 C px 149 -6.847173 6 C s 174 6.779043 7 C py Vector 176 Occ=0.000000D+00 E= 1.155222D+00 MO Center= 2.6D-01, 6.3D-01, 1.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -16.164509 6 C s 95 15.447149 4 C s 172 -13.229252 7 C s 226 10.485086 9 C s 227 6.455082 9 C px 173 6.335019 7 C px 91 6.107024 4 C s 178 -5.867379 7 C py 118 -5.793725 5 C s 231 4.727149 9 C px Vector 177 Occ=0.000000D+00 E= 1.161127D+00 MO Center= 1.3D-02, -1.5D-01, -1.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 9.077162 13 C s 227 6.189840 9 C px 118 4.767362 5 C s 172 -4.417986 7 C s 174 -3.846352 7 C py 91 -3.742123 4 C s 229 3.750016 9 C pz 145 -3.542407 6 C s 173 3.250743 7 C px 336 3.189450 13 C py Vector 178 Occ=0.000000D+00 E= 1.191499D+00 MO Center= -3.1D-01, 4.8D-01, -5.6D-03, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 12.409687 9 C s 172 -9.487000 7 C s 334 -5.667478 13 C s 95 -5.614164 4 C s 149 4.466731 6 C s 91 4.442354 4 C s 173 4.333428 7 C px 335 -4.329448 13 C px 227 4.043433 9 C px 177 -3.059901 7 C px Vector 179 Occ=0.000000D+00 E= 1.205535D+00 MO Center= -1.9D-03, -3.0D-01, -1.2D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.795239 6 C s 311 -3.738035 12 O s 149 -3.716576 6 C s 95 3.681099 4 C s 172 -3.231435 7 C s 336 2.967567 13 C py 91 2.812667 4 C s 257 2.824706 10 N s 177 2.535220 7 C px 118 -2.351387 5 C s Vector 180 Occ=0.000000D+00 E= 1.212896D+00 MO Center= 1.8D-01, 8.4D-02, -2.3D-03, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 13.062403 5 C s 145 -13.076615 6 C s 120 5.472444 5 C py 146 5.065828 6 C px 91 -4.187820 4 C s 92 -4.107434 4 C px 41 -3.923192 2 N s 174 -3.702080 7 C py 172 3.580575 7 C s 336 3.270113 13 C py Vector 181 Occ=0.000000D+00 E= 1.224656D+00 MO Center= -6.6D-01, -2.3D-01, -4.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 3.973878 2 N s 118 3.853687 5 C s 91 -3.626816 4 C s 311 3.002430 12 O s 253 -2.979937 10 N s 340 -2.352161 13 C py 177 -2.104655 7 C px 257 -2.104835 10 N s 124 -1.967179 5 C py 178 -1.851958 7 C py Vector 182 Occ=0.000000D+00 E= 1.227536D+00 MO Center= -1.6D-01, -1.1D+00, -2.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -18.067787 6 C s 95 17.210026 4 C s 118 7.828766 5 C s 91 -7.694274 4 C s 41 -6.587099 2 N s 145 -5.745619 6 C s 226 5.255595 9 C s 177 4.863761 7 C px 178 -4.761083 7 C py 231 4.784664 9 C px Vector 183 Occ=0.000000D+00 E= 1.236105D+00 MO Center= -2.1D-01, 4.8D-01, 2.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.274511 7 C s 95 -4.789277 4 C s 149 4.810414 6 C s 118 3.883998 5 C s 145 -3.834916 6 C s 226 -3.644754 9 C s 334 -3.244716 13 C s 340 -2.803321 13 C py 311 2.471496 12 O s 146 2.242589 6 C px Vector 184 Occ=0.000000D+00 E= 1.242606D+00 MO Center= 2.9D-01, 5.0D-01, 3.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 3.968945 12 O s 334 -3.715957 13 C s 91 3.603509 4 C s 93 2.855084 4 C py 203 -2.598968 8 O s 14 2.580536 1 O s 172 2.527684 7 C s 41 -2.482125 2 N s 179 2.452296 7 C pz 227 2.460885 9 C px Vector 185 Occ=0.000000D+00 E= 1.253991D+00 MO Center= 8.9D-01, 6.3D-01, 5.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 14.563908 6 C s 95 -13.203948 4 C s 172 9.943891 7 C s 145 -9.473307 6 C s 178 7.873007 7 C py 91 -6.745489 4 C s 232 -5.680904 9 C py 334 5.310483 13 C s 118 4.488583 5 C s 203 -4.270002 8 O s Vector 186 Occ=0.000000D+00 E= 1.254518D+00 MO Center= -5.0D-01, -1.1D+00, -2.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 8.143523 5 C s 91 -6.479180 4 C s 145 -6.137394 6 C s 334 3.634084 13 C s 257 -3.324921 10 N s 174 -3.163052 7 C py 232 3.158721 9 C py 37 2.992885 2 N s 146 2.623006 6 C px 228 2.382241 9 C py Vector 187 Occ=0.000000D+00 E= 1.257844D+00 MO Center= -2.2D-01, -7.8D-01, -3.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 10.917669 5 C s 91 -8.584085 4 C s 145 -6.988581 6 C s 149 -5.348089 6 C s 95 4.811512 4 C s 232 3.923991 9 C py 92 -3.716028 4 C px 365 3.628232 14 O s 146 3.371743 6 C px 340 -3.380370 13 C py Vector 188 Occ=0.000000D+00 E= 1.264617D+00 MO Center= -4.3D-01, -5.6D-01, -4.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 6.183438 9 C s 149 -5.247365 6 C s 173 4.957088 7 C px 95 4.398101 4 C s 227 4.275611 9 C px 177 3.802212 7 C px 92 -3.444479 4 C px 172 -3.421230 7 C s 257 3.189497 10 N s 203 -3.015514 8 O s Vector 189 Occ=0.000000D+00 E= 1.276037D+00 MO Center= 5.0D-01, 5.8D-01, 1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.863916 6 C s 95 -9.701108 4 C s 145 -8.672082 6 C s 118 4.348389 5 C s 119 4.052530 5 C px 334 3.961799 13 C s 177 -3.662771 7 C px 174 -3.643804 7 C py 203 3.611937 8 O s 231 -3.575653 9 C px Vector 190 Occ=0.000000D+00 E= 1.278933D+00 MO Center= 9.4D-01, 4.9D-01, 5.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 12.266570 6 C s 95 -10.744167 4 C s 145 7.083810 6 C s 14 -5.683665 1 O s 91 -5.577186 4 C s 231 -4.971795 9 C px 178 4.317989 7 C py 179 4.330922 7 C pz 119 -4.195812 5 C px 233 -4.199477 9 C pz Vector 191 Occ=0.000000D+00 E= 1.287598D+00 MO Center= -2.0D-01, -1.3D-01, -2.7D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -19.644806 6 C s 95 19.543080 4 C s 145 8.627413 6 C s 340 6.327667 13 C py 178 -5.981198 7 C py 284 4.989369 11 O s 257 -4.763855 10 N s 231 4.609508 9 C px 177 4.551886 7 C px 91 -4.492074 4 C s Vector 192 Occ=0.000000D+00 E= 1.307787D+00 MO Center= -5.1D-01, 2.4D-01, -1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -12.510371 6 C s 95 11.478471 4 C s 226 -6.651870 9 C s 172 6.151387 7 C s 284 -5.268308 11 O s 173 -4.752449 7 C px 231 4.165880 9 C px 340 4.030425 13 C py 93 3.867595 4 C py 227 -3.810712 9 C px Vector 193 Occ=0.000000D+00 E= 1.310969D+00 MO Center= -5.1D-01, -3.1D-01, -1.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.411295 6 C s 118 -7.171313 5 C s 172 -6.811908 7 C s 257 6.842325 10 N s 120 -4.596478 5 C py 146 -4.020439 6 C px 91 3.655308 4 C s 232 -3.355846 9 C py 284 -3.334561 11 O s 93 3.218376 4 C py Vector 194 Occ=0.000000D+00 E= 1.312372D+00 MO Center= -3.8D-01, -2.8D-01, -3.2D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.656182 4 C s 149 -9.711148 6 C s 118 9.570865 5 C s 172 9.076952 7 C s 226 -8.495299 9 C s 227 -6.193117 9 C px 91 -6.096054 4 C s 173 -6.093950 7 C px 68 -5.654884 3 O s 146 4.381369 6 C px Vector 195 Occ=0.000000D+00 E= 1.328168D+00 MO Center= 3.3D-04, 8.9D-01, 1.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 9.977700 12 O s 284 -8.506671 11 O s 334 7.397345 13 C s 172 -6.084617 7 C s 365 -6.063096 14 O s 258 -5.837579 10 N px 254 -4.838448 10 N px 260 -4.478111 10 N pz 256 -4.418637 10 N pz 227 4.180692 9 C px Vector 196 Occ=0.000000D+00 E= 1.330923D+00 MO Center= -1.5D-01, -9.3D-02, -1.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -18.959029 6 C s 95 17.974238 4 C s 257 -6.093061 10 N s 178 -5.598356 7 C py 232 5.034867 9 C py 311 5.028279 12 O s 177 4.673066 7 C px 147 -4.019001 6 C py 233 3.672344 9 C pz 227 3.595856 9 C px Vector 197 Occ=0.000000D+00 E= 1.338446D+00 MO Center= -2.9D-01, -5.6D-01, -2.9D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -8.936545 5 C s 14 8.451408 1 O s 68 -7.672294 3 O s 92 6.688555 4 C px 42 -6.502404 2 N px 226 -6.407501 9 C s 334 5.832329 13 C s 38 -5.586844 2 N px 311 -5.404161 12 O s 149 5.197499 6 C s Vector 198 Occ=0.000000D+00 E= 1.348223D+00 MO Center= 2.3D-01, 1.2D-01, 3.8D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.216273 13 C s 172 5.875278 7 C s 228 5.113828 9 C py 174 -4.781497 7 C py 41 4.560536 2 N s 145 -4.396847 6 C s 118 -4.116400 5 C s 253 -4.125143 10 N s 97 3.886728 4 C py 258 -3.661908 10 N px Vector 199 Occ=0.000000D+00 E= 1.360876D+00 MO Center= -7.6D-01, -1.5D-01, -2.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -13.259782 6 C s 95 13.072718 4 C s 232 6.000314 9 C py 257 -5.661646 10 N s 178 -5.448743 7 C py 14 5.399949 1 O s 118 -5.022003 5 C s 41 -4.294351 2 N s 91 4.108777 4 C s 43 3.769203 2 N py Vector 200 Occ=0.000000D+00 E= 1.365428D+00 MO Center= 3.4D-01, -5.4D-01, 2.8D-03, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 14.138400 7 C s 227 -8.439441 9 C px 226 -6.656428 9 C s 95 -6.397230 4 C s 149 6.189608 6 C s 334 -5.574635 13 C s 173 -5.006093 7 C px 145 -4.944609 6 C s 254 3.859764 10 N px 229 -3.235704 9 C pz Vector 201 Occ=0.000000D+00 E= 1.384864D+00 MO Center= 4.2D-01, 9.4D-02, 8.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 11.989885 5 C s 145 -10.128683 6 C s 172 9.165226 7 C s 226 -5.995834 9 C s 92 -5.469422 4 C px 120 4.612441 5 C py 14 -4.554065 1 O s 146 4.468257 6 C px 227 -4.189988 9 C px 311 -4.169934 12 O s Vector 202 Occ=0.000000D+00 E= 1.394507D+00 MO Center= -6.2D-01, 2.5D-01, -3.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 8.432419 9 C px 149 -6.291995 6 C s 172 -6.038111 7 C s 95 5.301217 4 C s 68 -5.054511 3 O s 253 5.070238 10 N s 173 4.897075 7 C px 42 -4.653693 2 N px 334 4.577957 13 C s 340 4.526890 13 C py Vector 203 Occ=0.000000D+00 E= 1.399892D+00 MO Center= -9.3D-02, -6.6D-01, -2.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 13.887526 6 C s 118 -9.138464 5 C s 37 8.272554 2 N s 172 -8.076804 7 C s 93 6.703061 4 C py 41 6.391867 2 N s 120 -6.309898 5 C py 146 -5.314565 6 C px 334 -4.732160 13 C s 91 4.694930 4 C s Vector 204 Occ=0.000000D+00 E= 1.411185D+00 MO Center= 4.9D-01, -1.2D-01, -1.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.665979 4 C s 118 5.286913 5 C s 145 -5.270977 6 C s 334 -4.630067 13 C s 147 4.477884 6 C py 93 3.985781 4 C py 119 3.395120 5 C px 365 -3.145496 14 O s 284 3.097086 11 O s 172 -3.071912 7 C s Vector 205 Occ=0.000000D+00 E= 1.418136D+00 MO Center= 1.2D-01, 1.4D-01, 7.4D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.620020 13 C s 340 4.452694 13 C py 145 4.304666 6 C s 257 -4.110948 10 N s 41 3.971949 2 N s 365 -3.774190 14 O s 68 -3.654458 3 O s 172 -3.382736 7 C s 254 -3.253362 10 N px 42 -3.055797 2 N px Vector 206 Occ=0.000000D+00 E= 1.436115D+00 MO Center= 2.0D-01, -1.6D-01, 1.1D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 12.301583 13 C s 226 -7.598196 9 C s 14 5.667303 1 O s 93 -5.319816 4 C py 91 -4.760343 4 C s 68 -4.649224 3 O s 42 -4.474738 2 N px 335 3.621527 13 C px 43 3.545840 2 N py 173 -2.722054 7 C px Vector 207 Occ=0.000000D+00 E= 1.446166D+00 MO Center= 1.7D-01, 1.1D+00, 4.1D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.769097 4 C s 228 -6.755682 9 C py 334 -5.841796 13 C s 119 5.733329 5 C px 311 -5.680776 12 O s 14 5.605127 1 O s 147 5.388137 6 C py 340 5.312643 13 C py 253 5.132917 10 N s 174 4.934342 7 C py Vector 208 Occ=0.000000D+00 E= 1.463961D+00 MO Center= 4.5D-02, -7.0D-01, -2.8D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.901545 5 C s 226 -5.416070 9 C s 92 -4.367795 4 C px 147 3.929384 6 C py 41 -3.725468 2 N s 173 -3.616148 7 C px 42 3.526731 2 N px 120 3.524475 5 C py 257 3.420417 10 N s 68 3.007097 3 O s Vector 209 Occ=0.000000D+00 E= 1.479004D+00 MO Center= 2.5D-01, -3.6D-01, 5.5D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.467705 3 O s 42 6.361630 2 N px 14 -5.422730 1 O s 336 5.208196 13 C py 95 -4.587857 4 C s 91 4.483389 4 C s 172 -4.242723 7 C s 149 4.084283 6 C s 92 -3.973380 4 C px 93 3.815129 4 C py Vector 210 Occ=0.000000D+00 E= 1.487831D+00 MO Center= 9.7D-01, -1.7D-01, 2.5D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 15.374389 4 C s 119 14.159841 5 C px 147 12.899564 6 C py 92 11.813986 4 C px 172 -10.878159 7 C s 118 -9.074678 5 C s 173 -8.892867 7 C px 95 8.845408 4 C s 145 8.713271 6 C s 174 8.752484 7 C py Vector 211 Occ=0.000000D+00 E= 1.501603D+00 MO Center= 3.4D-01, -4.8D-01, -4.8D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -7.131402 13 C s 145 6.847435 6 C s 149 -5.988478 6 C s 95 5.441770 4 C s 337 -3.963864 13 C pz 92 -3.406137 4 C px 226 3.326058 9 C s 146 -2.916180 6 C px 177 2.663040 7 C px 228 -2.644130 9 C py Vector 212 Occ=0.000000D+00 E= 1.503757D+00 MO Center= 3.2D-01, -8.5D-01, -4.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 19.398196 13 C s 93 -11.005660 4 C py 95 10.067639 4 C s 149 -10.033191 6 C s 92 8.077056 4 C px 91 -7.629258 4 C s 172 -6.253421 7 C s 336 -5.204165 13 C py 120 5.127275 5 C py 145 -5.085702 6 C s Vector 213 Occ=0.000000D+00 E= 1.520736D+00 MO Center= 1.7D-01, -1.4D-01, 1.3D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 15.838414 9 C s 173 10.576523 7 C px 118 -9.448709 5 C s 172 -8.861183 7 C s 227 7.038173 9 C px 95 5.929407 4 C s 147 -5.916797 6 C py 149 -4.490671 6 C s 92 4.377699 4 C px 257 -4.189305 10 N s Vector 214 Occ=0.000000D+00 E= 1.527382D+00 MO Center= 1.5D-01, -1.2D-01, -3.0D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.790800 9 C s 41 7.315575 2 N s 284 6.415178 11 O s 68 -6.031339 3 O s 336 -5.395104 13 C py 334 -5.283404 13 C s 91 -4.972153 4 C s 337 -4.547095 13 C pz 258 4.001636 10 N px 257 -3.830776 10 N s Vector 215 Occ=0.000000D+00 E= 1.543852D+00 MO Center= 5.5D-01, -5.3D-01, 2.8D-03, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 -10.124666 7 C s 91 9.988870 4 C s 118 -8.728031 5 C s 119 6.371919 5 C px 227 5.494892 9 C px 145 5.425199 6 C s 146 -4.265862 6 C px 92 3.862345 4 C px 124 -3.713264 5 C py 381 -3.612740 15 H s Vector 216 Occ=0.000000D+00 E= 1.546793D+00 MO Center= -1.5D-01, 4.9D-01, -1.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.936896 6 C s 95 -9.799139 4 C s 334 8.075191 13 C s 145 -7.041504 6 C s 227 4.387392 9 C px 231 -3.934215 9 C px 421 3.643904 19 H s 365 -3.237638 14 O s 254 -3.138645 10 N px 93 -2.856067 4 C py Vector 217 Occ=0.000000D+00 E= 1.553895D+00 MO Center= 2.7D-01, -1.4D-01, 1.9D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 12.867176 13 C s 226 -9.097367 9 C s 93 -7.061086 4 C py 149 -6.001015 6 C s 95 5.909260 4 C s 337 5.353620 13 C pz 147 4.985834 6 C py 335 4.878600 13 C px 119 4.382430 5 C px 228 4.096974 9 C py Vector 218 Occ=0.000000D+00 E= 1.572969D+00 MO Center= 1.7D-02, -3.0D-01, -7.1D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.172260 9 C s 172 -8.590959 7 C s 118 -8.096849 5 C s 173 7.206246 7 C px 227 6.488604 9 C px 149 4.504501 6 C s 95 -4.275990 4 C s 257 4.152274 10 N s 145 3.100630 6 C s 147 -3.094179 6 C py Vector 219 Occ=0.000000D+00 E= 1.594713D+00 MO Center= 1.1D+00, 1.1D-01, 3.7D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 7.413051 4 C s 118 -6.657373 5 C s 150 -5.375040 6 C px 227 4.787471 9 C px 334 4.726949 13 C s 95 -4.253556 4 C s 257 3.816600 10 N s 172 -3.641938 7 C s 173 3.630591 7 C px 119 3.541531 5 C px Vector 220 Occ=0.000000D+00 E= 1.608947D+00 MO Center= -4.3D-01, 8.9D-01, -2.0D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.859604 13 C s 91 -7.846331 4 C s 145 -7.618167 6 C s 118 5.980978 5 C s 284 -5.428303 11 O s 227 4.332768 9 C px 173 3.747009 7 C px 174 -3.718113 7 C py 257 3.425618 10 N s 119 -3.367629 5 C px Vector 221 Occ=0.000000D+00 E= 1.614372D+00 MO Center= 6.9D-01, 4.7D-01, 4.2D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 11.141477 4 C s 227 7.961223 9 C px 336 7.452313 13 C py 172 -6.647087 7 C s 41 -4.897685 2 N s 95 4.546558 4 C s 149 -4.200402 6 C s 173 3.595926 7 C px 401 -3.507813 17 H s 118 -3.352753 5 C s Vector 222 Occ=0.000000D+00 E= 1.634704D+00 MO Center= 1.4D-01, -1.9D-01, 6.9D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.805146 7 C s 226 -8.041537 9 C s 334 6.619232 13 C s 149 4.871936 6 C s 118 4.342657 5 C s 411 -3.711897 18 H s 146 3.576378 6 C px 145 -3.516598 6 C s 173 -3.137834 7 C px 95 -3.059675 4 C s Vector 223 Occ=0.000000D+00 E= 1.649372D+00 MO Center= 2.6D-01, -1.7D-01, -1.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.488802 6 C s 284 4.343950 11 O s 68 3.909695 3 O s 334 -3.818738 13 C s 258 3.764275 10 N px 150 -3.733104 6 C px 42 3.307923 2 N px 257 -3.182164 10 N s 365 -3.030168 14 O s 177 3.012703 7 C px Vector 224 Occ=0.000000D+00 E= 1.679540D+00 MO Center= 2.4D-01, -5.2D-01, -2.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.495359 6 C s 95 -4.739132 4 C s 365 -3.627901 14 O s 177 -3.173156 7 C px 226 3.109411 9 C s 91 -3.058073 4 C s 150 2.679547 6 C px 391 -2.528661 16 H s 336 -2.435064 13 C py 334 2.201819 13 C s Vector 225 Occ=0.000000D+00 E= 1.701455D+00 MO Center= -5.8D-02, 2.3D-01, -1.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.024396 4 C s 361 -3.152132 14 O s 334 -3.019472 13 C s 226 2.644425 9 C s 149 -1.646699 6 C s 172 -1.594037 7 C s 124 -1.573630 5 C py 340 -1.568309 13 C py 381 -1.456152 15 H s 255 1.399414 10 N py Vector 226 Occ=0.000000D+00 E= 1.713692D+00 MO Center= -2.5D-01, -1.2D+00, -3.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.602138 7 C s 226 -4.934738 9 C s 68 -3.449794 3 O s 123 -2.755320 5 C px 381 2.734687 15 H s 124 2.617618 5 C py 149 2.463147 6 C s 118 -2.414480 5 C s 42 -2.336516 2 N px 340 2.339591 13 C py Vector 227 Occ=0.000000D+00 E= 1.728739D+00 MO Center= 5.8D-01, 1.4D+00, 6.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 10.661322 10 N s 91 8.053368 4 C s 172 -6.749547 7 C s 336 5.285490 13 C py 232 -5.118061 9 C py 253 5.142382 10 N s 311 -4.216195 12 O s 145 4.026737 6 C s 228 -3.695489 9 C py 334 -3.698888 13 C s Vector 228 Occ=0.000000D+00 E= 1.739257D+00 MO Center= -6.0D-01, 5.5D-02, -1.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.556593 6 C s 95 -5.239014 4 C s 411 -4.187361 18 H s 410 -3.391070 18 H s 91 3.294664 4 C s 145 3.303349 6 C s 335 -3.261472 13 C px 150 -2.898708 6 C px 231 -2.819129 9 C px 338 2.539815 13 C s Vector 229 Occ=0.000000D+00 E= 1.753904D+00 MO Center= 8.6D-02, -3.7D-01, -6.7D-03, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.667059 6 C s 95 -4.665298 4 C s 68 -3.870008 3 O s 257 -3.336951 10 N s 124 -3.202415 5 C py 120 -3.145498 5 C py 411 -3.074161 18 H s 226 2.974416 9 C s 381 -2.847163 15 H s 380 -2.748952 15 H s Vector 230 Occ=0.000000D+00 E= 1.783070D+00 MO Center= -2.5D-01, 3.1D-01, 3.4D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.473462 5 C s 257 -4.489677 10 N s 149 -3.851356 6 C s 95 3.819116 4 C s 37 -2.759544 2 N s 311 2.378338 12 O s 232 2.215158 9 C py 92 -1.930295 4 C px 421 -1.911968 19 H s 178 -1.693767 7 C py Vector 231 Occ=0.000000D+00 E= 1.795211D+00 MO Center= -1.8D-01, -1.3D+00, -3.8D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.737073 2 N s 93 4.633007 4 C py 284 4.577784 11 O s 334 -3.879453 13 C s 41 3.633118 2 N s 92 3.488260 4 C px 172 3.186528 7 C s 257 -3.136494 10 N s 91 -2.877332 4 C s 97 2.795755 4 C py Vector 232 Occ=0.000000D+00 E= 1.809743D+00 MO Center= -1.3D-02, 6.7D-01, 3.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.458021 13 C s 91 -9.499948 4 C s 257 -9.024784 10 N s 95 7.391700 4 C s 311 7.290681 12 O s 226 -7.248778 9 C s 41 -6.491533 2 N s 149 -6.381223 6 C s 118 5.763418 5 C s 150 5.166097 6 C px Vector 233 Occ=0.000000D+00 E= 1.815850D+00 MO Center= -1.4D-01, -3.4D-01, -9.0D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 11.904245 9 C s 172 -8.656847 7 C s 41 7.654532 2 N s 95 -5.256674 4 C s 149 4.944091 6 C s 91 -4.103468 4 C s 173 3.741568 7 C px 253 -3.426432 10 N s 227 3.134602 9 C px 68 -2.987900 3 O s Vector 234 Occ=0.000000D+00 E= 1.830232D+00 MO Center= -6.7D-01, -1.8D+00, -4.9D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 15.809602 2 N s 226 -9.537656 9 C s 14 -7.308021 1 O s 95 -6.390244 4 C s 68 -6.042083 3 O s 149 5.735066 6 C s 334 5.561412 13 C s 97 5.490508 4 C py 145 -4.186342 6 C s 10 4.113035 1 O s Vector 235 Occ=0.000000D+00 E= 1.840710D+00 MO Center= -3.1D-01, 1.3D+00, 4.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -12.822895 10 N s 91 12.239451 4 C s 118 -8.432175 5 C s 284 8.038177 11 O s 334 -6.921082 13 C s 253 6.518917 10 N s 232 5.900812 9 C py 145 5.854841 6 C s 174 5.043647 7 C py 95 4.930455 4 C s Vector 236 Occ=0.000000D+00 E= 1.854120D+00 MO Center= 8.3D-01, -1.7D-03, 2.2D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 17.105107 5 C s 145 -15.101898 6 C s 91 -12.371301 4 C s 172 10.601560 7 C s 95 -3.993985 4 C s 37 3.964488 2 N s 257 -3.466443 10 N s 149 3.412705 6 C s 199 -3.268736 8 O s 340 -3.243512 13 C py Vector 237 Occ=0.000000D+00 E= 1.862397D+00 MO Center= -4.6D-01, 1.3D-01, 5.0D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.474045 4 C s 118 -8.286442 5 C s 257 -7.947935 10 N s 226 7.096844 9 C s 145 4.932955 6 C s 227 -4.825239 9 C px 14 -4.740031 1 O s 253 -4.541164 10 N s 255 3.516866 10 N py 284 3.469745 11 O s Vector 238 Occ=0.000000D+00 E= 1.879974D+00 MO Center= 2.0D-02, 6.0D-01, 3.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 7.455521 12 O s 227 -5.322416 9 C px 284 -5.185115 11 O s 41 4.890183 2 N s 173 -4.767946 7 C px 336 -4.178838 13 C py 257 -4.155772 10 N s 258 -4.165663 10 N px 93 -3.951416 4 C py 260 -3.175949 10 N pz Vector 239 Occ=0.000000D+00 E= 1.886357D+00 MO Center= -2.8D-02, 2.7D-01, -9.7D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.719754 4 C s 149 -5.504060 6 C s 145 3.694294 6 C s 91 -3.502086 4 C s 93 3.380742 4 C py 226 3.228726 9 C s 172 -3.091939 7 C s 390 -3.005263 16 H s 92 -2.970876 4 C px 340 2.783006 13 C py Vector 240 Occ=0.000000D+00 E= 1.922929D+00 MO Center= -4.5D-01, -1.3D+00, -4.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.902471 1 O s 68 -7.637182 3 O s 42 -5.693538 2 N px 145 -5.303872 6 C s 43 4.274072 2 N py 228 3.010550 9 C py 253 -2.906670 10 N s 311 2.764784 12 O s 334 2.743524 13 C s 257 -2.490788 10 N s Vector 241 Occ=0.000000D+00 E= 1.939845D+00 MO Center= -3.5D-01, -8.1D-01, -1.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.162585 6 C s 68 -8.377671 3 O s 118 -7.612511 5 C s 14 7.420016 1 O s 42 -6.392178 2 N px 257 6.307172 10 N s 95 6.062483 4 C s 91 5.988281 4 C s 149 -6.000057 6 C s 334 -5.785640 13 C s Vector 242 Occ=0.000000D+00 E= 1.955233D+00 MO Center= 2.1D-01, 2.7D-01, 2.7D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 19.662931 6 C s 118 -17.160241 5 C s 334 -9.987375 13 C s 172 -9.374937 7 C s 311 9.221884 12 O s 93 8.176555 4 C py 41 7.649836 2 N s 284 -7.309154 11 O s 120 -7.009515 5 C py 91 6.804543 4 C s Vector 243 Occ=0.000000D+00 E= 1.971941D+00 MO Center= -2.9D-01, 4.5D-01, 1.2D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 10.279538 7 C s 145 -8.760896 6 C s 118 8.711072 5 C s 226 -8.427157 9 C s 254 4.477886 10 N px 284 -4.353551 11 O s 253 4.273061 10 N s 93 -4.152346 4 C py 146 3.711288 6 C px 92 -3.451138 4 C px Vector 244 Occ=0.000000D+00 E= 1.993554D+00 MO Center= 4.6D-01, 1.4D-01, 1.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.786284 5 C s 334 -5.054573 13 C s 257 -4.823417 10 N s 145 -4.728231 6 C s 226 4.705308 9 C s 92 -3.986192 4 C px 149 3.718550 6 C s 380 -3.349586 15 H s 336 3.196696 13 C py 37 2.919121 2 N s Vector 245 Occ=0.000000D+00 E= 2.000238D+00 MO Center= 5.3D-01, 1.0D+00, 5.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.848827 6 C s 91 -2.844271 4 C s 255 2.710878 10 N py 227 -2.635900 9 C px 334 2.533442 13 C s 228 2.440635 9 C py 254 -2.281972 10 N px 173 -1.834845 7 C px 149 1.615537 6 C s 95 -1.569400 4 C s Vector 246 Occ=0.000000D+00 E= 2.012799D+00 MO Center= -5.0D-01, -5.7D-01, -5.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.266585 13 C s 118 -5.417642 5 C s 226 -4.796209 9 C s 228 4.818798 9 C py 229 3.816803 9 C pz 38 -3.721929 2 N px 336 3.550957 13 C py 365 2.888695 14 O s 14 -2.626415 1 O s 10 2.451377 1 O s Vector 247 Occ=0.000000D+00 E= 2.029728D+00 MO Center= -9.2D-02, -3.0D-01, -1.5D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 7.796664 5 C s 334 5.362300 13 C s 227 3.681006 9 C px 226 -3.392730 9 C s 41 3.330593 2 N s 172 -3.332194 7 C s 14 -3.020630 1 O s 92 -2.953873 4 C px 91 -2.840659 4 C s 145 -2.842419 6 C s Vector 248 Occ=0.000000D+00 E= 2.061775D+00 MO Center= -2.5D-01, 1.3D+00, 3.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 9.630394 7 C s 227 -9.441644 9 C px 37 4.739339 2 N s 173 -4.690883 7 C px 255 4.662554 10 N py 92 3.929179 4 C px 334 -3.931835 13 C s 256 3.787723 10 N pz 307 -3.716757 12 O s 229 -3.186020 9 C pz Vector 249 Occ=0.000000D+00 E= 2.079550D+00 MO Center= -3.6D-01, -1.9D-01, -5.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.133055 6 C s 226 8.160556 9 C s 172 -7.586755 7 C s 228 -5.836271 9 C py 336 -5.210418 13 C py 91 -5.102907 4 C s 174 4.960169 7 C py 334 -3.847084 13 C s 337 -3.574180 13 C pz 229 -2.674911 9 C pz Vector 250 Occ=0.000000D+00 E= 2.093924D+00 MO Center= -3.9D-01, -9.3D-01, -3.3D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 11.551614 7 C s 145 -8.726483 6 C s 93 8.265428 4 C py 336 8.233295 13 C py 92 -8.107889 4 C px 226 -7.934367 9 C s 118 7.236858 5 C s 38 6.243653 2 N px 174 -5.720220 7 C py 149 -4.780686 6 C s Vector 251 Occ=0.000000D+00 E= 2.120001D+00 MO Center= -5.4D-02, 7.8D-01, 3.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -3.468491 13 C s 336 3.416805 13 C py 253 3.315707 10 N s 254 3.246102 10 N px 226 -3.137935 9 C s 145 3.056074 6 C s 257 -3.029629 10 N s 91 2.865943 4 C s 307 -2.728072 12 O s 228 -2.692184 9 C py Vector 252 Occ=0.000000D+00 E= 2.142715D+00 MO Center= 3.2D-01, 1.9D-01, 1.9D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.613880 13 C s 95 5.179033 4 C s 149 -5.201480 6 C s 93 -2.992770 4 C py 118 -2.775367 5 C s 226 -2.236669 9 C s 92 2.034360 4 C px 380 1.965416 15 H s 232 1.925314 9 C py 336 -1.795433 13 C py Vector 253 Occ=0.000000D+00 E= 2.163972D+00 MO Center= 6.2D-02, -1.3D+00, -3.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 11.010296 7 C s 37 -8.715482 2 N s 145 -8.671690 6 C s 118 7.856534 5 C s 227 -6.502880 9 C px 226 -5.433264 9 C s 95 -4.859058 4 C s 149 4.682329 6 C s 173 -4.540411 7 C px 92 -4.372662 4 C px Vector 254 Occ=0.000000D+00 E= 2.169689D+00 MO Center= 1.5D-01, 8.4D-01, 4.1D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -3.504498 13 C s 91 3.309916 4 C s 227 -3.016541 9 C px 253 2.854748 10 N s 226 -2.717211 9 C s 172 2.633567 7 C s 173 -2.214845 7 C px 118 -1.876671 5 C s 307 -1.883375 12 O s 149 1.839005 6 C s Vector 255 Occ=0.000000D+00 E= 2.182702D+00 MO Center= 1.1D-01, -9.5D-01, -5.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 8.442921 4 C px 118 -6.499065 5 C s 39 4.628807 2 N py 119 4.564529 5 C px 334 4.327608 13 C s 37 4.252618 2 N s 336 -3.673832 13 C py 93 -2.297594 4 C py 64 -2.099701 3 O s 68 2.004221 3 O s Vector 256 Occ=0.000000D+00 E= 2.195393D+00 MO Center= 2.0D-02, 1.4D+00, 4.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.437755 9 C s 253 -9.035902 10 N s 334 -8.138663 13 C s 227 -5.493261 9 C px 145 4.280161 6 C s 174 3.426051 7 C py 280 3.313381 11 O s 229 -3.009972 9 C pz 118 -2.780800 5 C s 255 2.696230 10 N py Vector 257 Occ=0.000000D+00 E= 2.251585D+00 MO Center= -4.6D-01, -5.4D-01, -4.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.843725 4 C s 336 5.212808 13 C py 37 -5.091818 2 N s 149 3.430595 6 C s 172 -3.382909 7 C s 95 -3.186239 4 C s 380 -3.082410 15 H s 131 -2.330829 5 C d -2 390 2.314548 16 H s 227 2.171390 9 C px Vector 258 Occ=0.000000D+00 E= 2.269452D+00 MO Center= -8.3D-01, -1.9D+00, -6.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.811238 9 C s 334 -2.383551 13 C s 149 2.281928 6 C s 253 -2.000580 10 N s 95 -1.959025 4 C s 91 -1.633887 4 C s 118 1.515585 5 C s 336 -1.039979 13 C py 390 0.939259 16 H s 280 0.933544 11 O s Vector 259 Occ=0.000000D+00 E= 2.312423D+00 MO Center= -4.2D-02, 5.6D-01, 2.2D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.907178 6 C s 91 4.751655 4 C s 95 4.431406 4 C s 334 -4.017591 13 C s 172 -3.963167 7 C s 253 3.892935 10 N s 145 3.762366 6 C s 228 -3.764363 9 C py 336 3.598516 13 C py 174 3.114039 7 C py Vector 260 Occ=0.000000D+00 E= 2.339329D+00 MO Center= -4.7D-01, 1.0D+00, -3.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 1.717061 9 C px 363 1.634565 14 O py 365 -1.482603 14 O s 172 -1.465592 7 C s 336 -1.466300 13 C py 118 -1.443234 5 C s 340 1.419501 13 C py 258 1.408692 10 N px 145 1.203300 6 C s 41 1.158209 2 N s Vector 261 Occ=0.000000D+00 E= 2.376170D+00 MO Center= -3.3D-01, 1.2D-01, -4.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.409537 7 C s 145 -4.750693 6 C s 149 3.959169 6 C s 228 3.634306 9 C py 253 -3.480290 10 N s 334 3.396380 13 C s 227 -3.295897 9 C px 95 -3.176794 4 C s 118 2.687935 5 C s 174 -2.262929 7 C py Vector 262 Occ=0.000000D+00 E= 2.414817D+00 MO Center= -9.0D-01, -3.1D-01, -2.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.289872 13 C s 361 -2.732856 14 O s 227 -2.274739 9 C px 172 2.073092 7 C s 337 -1.960277 13 C pz 91 -1.950477 4 C s 149 1.909339 6 C s 173 -1.771990 7 C px 118 1.669951 5 C s 226 -1.538298 9 C s Vector 263 Occ=0.000000D+00 E= 2.444409D+00 MO Center= 8.1D-01, 6.4D-01, 2.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.894786 13 C s 199 9.093720 8 O s 226 -7.416113 9 C s 91 -6.381097 4 C s 400 -6.249829 17 H s 118 5.176771 5 C s 390 -4.388027 16 H s 228 3.810413 9 C py 380 3.449379 15 H s 162 3.233304 6 C d 2 Vector 264 Occ=0.000000D+00 E= 2.487575D+00 MO Center= -4.4D-01, 4.5D-01, -2.7D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.617149 6 C s 95 -2.109602 4 C s 172 2.005638 7 C s 226 -1.436503 9 C s 232 -1.321866 9 C py 178 1.311846 7 C py 400 -1.154712 17 H s 363 1.070162 14 O py 231 -1.000914 9 C px 203 -0.980749 8 O s Vector 265 Occ=0.000000D+00 E= 2.515597D+00 MO Center= -1.6D-01, 2.7D-01, -7.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 361 7.427811 14 O s 172 -5.725445 7 C s 199 5.024541 8 O s 149 -4.943999 6 C s 337 4.325671 13 C pz 420 -4.327105 19 H s 95 3.789868 4 C s 227 3.004949 9 C px 364 2.821137 14 O pz 174 -2.672580 7 C py Vector 266 Occ=0.000000D+00 E= 2.545173D+00 MO Center= 1.4D+00, 1.3D+00, 7.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.090005 7 C s 199 -5.900261 8 O s 203 -5.165509 8 O s 95 -4.687666 4 C s 149 4.545136 6 C s 178 3.552110 7 C py 174 3.416296 7 C py 361 3.208615 14 O s 173 3.078612 7 C px 201 2.971421 8 O py Vector 267 Occ=0.000000D+00 E= 2.560461D+00 MO Center= -4.0D-01, 4.2D-01, -8.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -8.400822 6 C s 95 7.927043 4 C s 226 6.373252 9 C s 336 -6.180057 13 C py 420 5.884431 19 H s 172 -5.024873 7 C s 92 4.007008 4 C px 365 3.646833 14 O s 93 -3.596259 4 C py 199 3.606244 8 O s Vector 268 Occ=0.000000D+00 E= 2.590299D+00 MO Center= 5.6D-01, 8.3D-01, 2.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.100889 7 C s 91 -7.162512 4 C s 334 6.333010 13 C s 226 -6.286318 9 C s 199 -4.270715 8 O s 400 4.209902 17 H s 420 3.001610 19 H s 145 -2.772655 6 C s 390 -2.708500 16 H s 118 2.585773 5 C s Vector 269 Occ=0.000000D+00 E= 2.631008D+00 MO Center= 1.6D+00, 1.1D+00, 7.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.546395 7 C s 95 -3.985044 4 C s 149 3.786548 6 C s 390 -3.601179 16 H s 189 3.262932 7 C d 2 162 3.061431 6 C d 2 226 -3.073600 9 C s 200 -2.879524 8 O px 380 2.524064 15 H s 147 -2.325497 6 C py Vector 270 Occ=0.000000D+00 E= 2.701456D+00 MO Center= -6.1D-01, -1.3D+00, -3.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.481065 2 N s 10 -5.295072 1 O s 91 -5.092759 4 C s 334 4.917101 13 C s 118 4.490488 5 C s 253 4.339590 10 N s 280 -3.415524 11 O s 12 -3.078285 1 O py 39 -2.693726 2 N py 95 -2.652590 4 C s Vector 271 Occ=0.000000D+00 E= 2.720071D+00 MO Center= -2.0D-01, 9.2D-01, 6.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 5.959529 10 N s 307 -5.854412 12 O s 10 3.256611 1 O s 173 -3.042169 7 C px 255 2.854681 10 N py 257 -2.773419 10 N s 309 2.541110 12 O py 38 -2.474439 2 N px 227 -2.457543 9 C px 118 -2.435188 5 C s Vector 272 Occ=0.000000D+00 E= 2.722128D+00 MO Center= -1.5D+00, -6.8D-01, -4.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 7.541874 2 N s 64 -5.839973 3 O s 149 5.488834 6 C s 253 -5.392057 10 N s 280 4.818279 11 O s 95 -4.741805 4 C s 336 -4.392331 13 C py 65 -3.751280 3 O px 38 -2.990001 2 N px 91 -2.953039 4 C s Vector 273 Occ=0.000000D+00 E= 2.748124D+00 MO Center= -9.3D-01, 1.1D+00, 2.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.987892 4 C s 149 -9.829654 6 C s 172 -6.180501 7 C s 280 -5.859464 11 O s 254 -5.356021 10 N px 307 5.149906 12 O s 118 -4.992388 5 C s 227 4.837109 9 C px 334 4.469243 13 C s 145 4.102968 6 C s Vector 274 Occ=0.000000D+00 E= 2.782598D+00 MO Center= -3.6D-01, -1.3D+00, -2.8D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -7.443378 6 C s 95 7.108207 4 C s 38 -5.575829 2 N px 10 4.814166 1 O s 64 -4.528892 3 O s 39 4.502937 2 N py 14 3.598706 1 O s 92 3.540031 4 C px 231 2.893960 9 C px 12 2.777603 1 O py Vector 275 Occ=0.000000D+00 E= 2.822940D+00 MO Center= 1.6D-01, 3.6D-01, 2.9D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.523710 13 C s 95 -6.223640 4 C s 149 5.628736 6 C s 92 4.348811 4 C px 226 -4.319704 9 C s 91 -3.483820 4 C s 307 3.298170 12 O s 93 -3.248266 4 C py 254 -3.230730 10 N px 284 -3.222059 11 O s Vector 276 Occ=0.000000D+00 E= 2.850680D+00 MO Center= -4.1D-02, 5.8D-02, 2.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.906336 10 N s 41 4.607658 2 N s 149 -4.591182 6 C s 334 3.007747 13 C s 95 2.688026 4 C s 226 -2.348252 9 C s 14 -2.064441 1 O s 390 -2.007668 16 H s 239 -1.991891 9 C d -2 336 1.928605 13 C py Vector 277 Occ=0.000000D+00 E= 2.866490D+00 MO Center= -5.9D-01, -4.3D-01, -4.9D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.393394 2 N s 257 -6.460276 10 N s 95 4.851032 4 C s 149 -4.731942 6 C s 68 -3.680575 3 O s 91 -3.690240 4 C s 336 -3.148252 13 C py 284 2.915057 11 O s 340 2.572368 13 C py 97 2.492884 4 C py Vector 278 Occ=0.000000D+00 E= 2.929890D+00 MO Center= 1.6D+00, -3.1D-01, 4.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.216020 1 O s 380 -3.197413 15 H s 41 -3.004505 2 N s 334 -2.761534 13 C s 145 2.165219 6 C s 91 2.096534 4 C s 172 -2.082628 7 C s 257 -2.061998 10 N s 390 -1.991364 16 H s 120 -1.805547 5 C py Vector 279 Occ=0.000000D+00 E= 2.932818D+00 MO Center= 9.5D-01, -5.0D-01, 6.7D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.460559 10 N s 41 2.983348 2 N s 95 -2.885344 4 C s 149 2.163229 6 C s 334 -2.107097 13 C s 284 -1.826725 11 O s 361 1.626521 14 O s 68 -1.533753 3 O s 335 -1.407013 13 C px 243 -1.301618 9 C d 2 Vector 280 Occ=0.000000D+00 E= 3.006490D+00 MO Center= 7.1D-01, 4.0D-01, 2.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.591583 6 C s 95 -5.080083 4 C s 226 4.582712 9 C s 257 -3.052725 10 N s 172 -2.620111 7 C s 334 -2.592620 13 C s 340 -2.367529 13 C py 231 -2.340256 9 C px 91 2.246852 4 C s 253 -2.026031 10 N s Vector 281 Occ=0.000000D+00 E= 3.007864D+00 MO Center= 1.1D+00, 5.5D-05, 2.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.528698 4 C s 149 -4.508927 6 C s 226 -3.489234 9 C s 340 3.154536 13 C py 173 -2.778764 7 C px 41 -2.629683 2 N s 14 2.290985 1 O s 232 -1.939551 9 C py 253 1.918578 10 N s 119 1.884476 5 C px Vector 282 Occ=0.000000D+00 E= 3.026815D+00 MO Center= 3.0D-01, 2.0D-01, -2.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -6.413555 13 C s 172 6.204526 7 C s 226 -4.046642 9 C s 118 3.209971 5 C s 340 -3.018455 13 C py 93 2.976785 4 C py 92 -2.952836 4 C px 227 -2.907067 9 C px 95 -2.585436 4 C s 173 -2.489136 7 C px Vector 283 Occ=0.000000D+00 E= 3.046537D+00 MO Center= 7.8D-01, -1.5D-01, -5.2D-03, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.446474 13 C s 145 -5.137715 6 C s 91 -4.728496 4 C s 93 -3.716363 4 C py 120 3.253816 5 C py 118 2.904196 5 C s 174 -1.942972 7 C py 149 1.753151 6 C s 336 -1.663325 13 C py 227 1.624421 9 C px Vector 284 Occ=0.000000D+00 E= 3.124752D+00 MO Center= 1.6D-01, -4.2D-02, 4.6D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.000901 6 C s 95 2.903227 4 C s 227 1.649843 9 C px 361 1.368408 14 O s 336 1.183072 13 C py 254 -1.104784 10 N px 118 1.087457 5 C s 256 -1.070583 10 N pz 90 -1.042645 4 C pz 225 1.022061 9 C pz Vector 285 Occ=0.000000D+00 E= 3.197516D+00 MO Center= 9.8D-01, -3.2D-01, 1.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.130337 7 C s 334 -3.363499 13 C s 340 2.587252 13 C py 199 -2.408200 8 O s 146 2.368536 6 C px 119 -2.251393 5 C px 253 2.012358 10 N s 232 -1.981895 9 C py 42 -1.847769 2 N px 91 -1.854638 4 C s Vector 286 Occ=0.000000D+00 E= 3.215305D+00 MO Center= 1.4D+00, -6.6D-01, 1.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.682163 6 C s 91 4.586561 4 C s 120 -4.339903 5 C py 118 -4.210737 5 C s 146 -4.070292 6 C px 257 2.441001 10 N s 172 -2.311765 7 C s 336 2.302079 13 C py 93 2.234163 4 C py 104 1.864933 4 C d -2 Vector 287 Occ=0.000000D+00 E= 3.242423D+00 MO Center= 9.8D-01, -2.0D-01, 2.3D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.638408 4 C s 334 -1.799840 13 C s 257 1.608846 10 N s 118 -1.515515 5 C s 361 1.340506 14 O s 145 1.265043 6 C s 337 1.268027 13 C pz 93 1.251081 4 C py 336 1.220718 13 C py 120 -1.180676 5 C py Vector 288 Occ=0.000000D+00 E= 3.294782D+00 MO Center= 3.3D-01, 9.7D-02, 2.6D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.467023 13 C s 226 -5.139908 9 C s 172 4.000513 7 C s 410 -2.957263 18 H s 228 2.785702 9 C py 149 2.398621 6 C s 336 2.345340 13 C py 146 2.196694 6 C px 95 -2.067879 4 C s 174 -2.058561 7 C py Vector 289 Occ=0.000000D+00 E= 3.355368D+00 MO Center= 5.1D-01, -3.3D-01, 9.3D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.134897 13 C s 410 -2.878978 18 H s 145 -2.559884 6 C s 335 -2.319080 13 C px 226 -2.048515 9 C s 172 2.026264 7 C s 37 -1.253783 2 N s 380 1.216808 15 H s 118 1.124846 5 C s 174 -1.016298 7 C py Vector 290 Occ=0.000000D+00 E= 3.383825D+00 MO Center= 1.1D+00, -4.2D-01, 1.9D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 3.244535 5 C s 410 -2.748143 18 H s 91 -2.093486 4 C s 145 -2.018789 6 C s 146 1.996033 6 C px 335 -1.970956 13 C px 226 -1.862274 9 C s 172 1.663346 7 C s 334 1.513348 13 C s 120 1.409126 5 C py Vector 291 Occ=0.000000D+00 E= 3.399540D+00 MO Center= 4.3D-01, -4.7D-01, 2.1D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.850041 13 C s 336 4.771149 13 C py 145 -4.067536 6 C s 174 -3.440556 7 C py 228 3.439488 9 C py 227 3.306439 9 C px 410 -3.286780 18 H s 226 -3.020303 9 C s 229 2.912950 9 C pz 41 -2.455430 2 N s Vector 292 Occ=0.000000D+00 E= 3.431892D+00 MO Center= 6.3D-01, -5.4D-02, 1.4D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -3.139942 9 C s 91 2.961965 4 C s 37 -2.594500 2 N s 253 2.117601 10 N s 149 -1.450084 6 C s 95 1.217510 4 C s 185 -1.201941 7 C d -2 340 1.102194 13 C py 97 -1.075946 4 C py 332 0.973794 13 C py Vector 293 Occ=0.000000D+00 E= 3.435910D+00 MO Center= 8.3D-01, -3.5D-01, 1.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 5.338289 13 C s 149 -3.562186 6 C s 95 3.264309 4 C s 145 -3.133016 6 C s 226 -3.089214 9 C s 91 -2.248509 4 C s 93 -2.186601 4 C py 232 1.853411 9 C py 178 -1.551002 7 C py 228 1.525260 9 C py Vector 294 Occ=0.000000D+00 E= 3.462041D+00 MO Center= 7.7D-01, -2.3D-01, 1.3D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.563911 4 C s 118 -4.120935 5 C s 92 2.339920 4 C px 119 2.065652 5 C px 172 -1.724792 7 C s 390 1.579475 16 H s 146 -1.536149 6 C px 145 1.408444 6 C s 95 1.249644 4 C s 174 1.246745 7 C py Vector 295 Occ=0.000000D+00 E= 3.485508D+00 MO Center= 1.2D+00, -8.3D-01, 1.1D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.039521 5 C s 226 -4.033645 9 C s 145 3.448651 6 C s 93 2.876039 4 C py 173 -2.863604 7 C px 334 -2.843247 13 C s 336 2.394706 13 C py 92 -2.018396 4 C px 380 -2.004360 15 H s 150 1.886965 6 C px Vector 296 Occ=0.000000D+00 E= 3.501692D+00 MO Center= 7.5D-01, -3.7D-01, 1.4D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.728685 5 C s 92 -3.398651 4 C px 93 2.958426 4 C py 336 2.841122 13 C py 119 -1.836136 5 C px 38 1.687083 2 N px 41 1.633583 2 N s 410 -1.630166 18 H s 39 -1.613985 2 N py 14 -1.505251 1 O s Vector 297 Occ=0.000000D+00 E= 3.521047D+00 MO Center= 5.6D-01, -3.2D-02, 1.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.728003 4 C s 149 -3.533134 6 C s 91 -3.093434 4 C s 227 2.904922 9 C px 173 2.687831 7 C px 334 2.453832 13 C s 253 2.107347 10 N s 337 1.955811 13 C pz 172 -1.820188 7 C s 150 1.743225 6 C px Vector 298 Occ=0.000000D+00 E= 3.543933D+00 MO Center= 5.2D-01, -3.1D-01, 3.5D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.566582 5 C s 337 2.387114 13 C pz 91 -1.988817 4 C s 145 -1.861350 6 C s 226 -1.861514 9 C s 162 1.851869 6 C d 2 199 1.842964 8 O s 131 1.725975 5 C d -2 334 1.704125 13 C s 104 1.650125 4 C d -2 Vector 299 Occ=0.000000D+00 E= 3.561989D+00 MO Center= 5.9D-01, -1.5D-01, 1.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.767430 4 C s 118 -4.639813 5 C s 172 -3.933464 7 C s 334 3.570149 13 C s 119 2.678730 5 C px 95 -2.450350 4 C s 149 2.292120 6 C s 146 -2.243400 6 C px 410 -1.984685 18 H s 92 1.950885 4 C px Vector 300 Occ=0.000000D+00 E= 3.592147D+00 MO Center= 9.7D-01, -8.9D-02, 2.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.279591 6 C s 172 -3.835099 7 C s 199 3.046252 8 O s 173 -2.463340 7 C px 226 -2.226020 9 C s 253 2.090779 10 N s 124 -1.714081 5 C py 410 1.665452 18 H s 41 1.620023 2 N s 201 -1.578516 8 O py Vector 301 Occ=0.000000D+00 E= 3.613802D+00 MO Center= 9.9D-01, -1.2D-01, 2.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.547318 6 C s 95 4.277984 4 C s 228 -3.000171 9 C py 41 -2.775971 2 N s 174 2.724447 7 C py 172 -2.515965 7 C s 257 2.329651 10 N s 226 1.800442 9 C s 203 -1.762332 8 O s 334 -1.713565 13 C s Vector 302 Occ=0.000000D+00 E= 3.645048D+00 MO Center= 8.9D-01, -2.9D-02, 2.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.325271 6 C s 149 -3.945248 6 C s 95 3.573800 4 C s 172 -2.791656 7 C s 146 -2.625998 6 C px 174 1.765577 7 C py 227 -1.581469 9 C px 123 1.499584 5 C px 178 -1.416160 7 C py 199 1.403657 8 O s Vector 303 Occ=0.000000D+00 E= 3.682228D+00 MO Center= 8.9D-01, -4.5D-01, 8.4D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.271455 4 C s 118 -2.507348 5 C s 336 1.811636 13 C py 95 -1.798846 4 C s 149 1.601084 6 C s 227 1.281216 9 C px 226 -1.198781 9 C s 335 -1.202680 13 C px 145 1.144395 6 C s 420 -1.012507 19 H s Vector 304 Occ=0.000000D+00 E= 3.689179D+00 MO Center= 3.6D-01, -3.6D-02, 1.1D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.956608 6 C s 91 3.820329 4 C s 95 -3.564773 4 C s 227 -3.159390 9 C px 253 -2.939840 10 N s 37 -2.604571 2 N s 365 -2.164636 14 O s 337 -2.095272 13 C pz 361 -1.999101 14 O s 231 -1.957479 9 C px Vector 305 Occ=0.000000D+00 E= 3.697610D+00 MO Center= 1.1D+00, -1.6D-01, 2.4D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 2.963895 4 C px 226 2.886459 9 C s 149 2.803746 6 C s 91 2.508473 4 C s 145 -2.502284 6 C s 336 -2.461309 13 C py 95 -2.269727 4 C s 93 -1.744229 4 C py 120 1.700443 5 C py 228 -1.696651 9 C py Vector 306 Occ=0.000000D+00 E= 3.722050D+00 MO Center= 8.3D-01, -3.3D-01, 1.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.238636 6 C s 118 -7.247758 5 C s 226 -3.935667 9 C s 149 -3.185664 6 C s 120 -2.853669 5 C py 95 2.564625 4 C s 146 -2.392799 6 C px 91 1.829850 4 C s 410 1.736355 18 H s 335 1.658647 13 C px Vector 307 Occ=0.000000D+00 E= 3.755736D+00 MO Center= 5.5D-01, -4.0D-01, -7.0D-03, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.475072 5 C s 91 -4.744243 4 C s 95 4.642457 4 C s 149 -4.058862 6 C s 41 -2.765912 2 N s 93 -2.509672 4 C py 334 2.491926 13 C s 120 2.185437 5 C py 340 1.978949 13 C py 226 -1.926602 9 C s Vector 308 Occ=0.000000D+00 E= 3.760705D+00 MO Center= 6.8D-01, -1.7D-01, 1.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.759699 6 C s 118 -2.881088 5 C s 91 -2.112214 4 C s 174 2.020913 7 C py 172 -1.975974 7 C s 149 -1.773590 6 C s 146 -1.758102 6 C px 95 1.473290 4 C s 41 1.255844 2 N s 334 1.171075 13 C s Vector 309 Occ=0.000000D+00 E= 3.766594D+00 MO Center= 1.2D-01, -4.7D-02, -1.3D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 -3.749973 13 C py 172 3.456243 7 C s 93 -3.027842 4 C py 227 -2.898382 9 C px 92 2.322493 4 C px 91 -2.170883 4 C s 229 -1.986731 9 C pz 118 -1.826001 5 C s 228 -1.758921 9 C py 226 1.659571 9 C s Vector 310 Occ=0.000000D+00 E= 3.788479D+00 MO Center= 3.4D-01, -2.3D-01, -1.0D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.868859 13 C s 226 -5.138153 9 C s 337 3.936433 13 C pz 149 -3.560324 6 C s 410 -3.571735 18 H s 95 3.056070 4 C s 361 2.659507 14 O s 333 1.929214 13 C pz 118 -1.882788 5 C s 91 -1.820278 4 C s Vector 311 Occ=0.000000D+00 E= 3.808736D+00 MO Center= 5.0D-01, 1.6D-02, 1.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.523860 5 C s 172 -6.554395 7 C s 92 -5.689672 4 C px 336 4.923821 13 C py 227 4.017511 9 C px 119 -3.055157 5 C px 145 2.401217 6 C s 226 -2.173513 9 C s 93 1.930573 4 C py 253 1.901964 10 N s Vector 312 Occ=0.000000D+00 E= 3.830889D+00 MO Center= 5.7D-01, -6.8D-01, -6.2D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.360949 4 C s 334 -2.449867 13 C s 118 -2.290037 5 C s 410 1.769986 18 H s 172 1.754129 7 C s 149 -1.722477 6 C s 174 -1.714238 7 C py 336 1.671162 13 C py 120 -1.646824 5 C py 147 -1.523198 6 C py Vector 313 Occ=0.000000D+00 E= 3.834104D+00 MO Center= 3.9D-01, -1.6D-01, 9.6D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.700452 4 C s 172 -2.945442 7 C s 334 -2.663012 13 C s 336 2.526735 13 C py 227 2.299895 9 C px 93 2.058148 4 C py 175 1.314239 7 C pz 41 -1.268775 2 N s 410 1.225815 18 H s 233 -1.144019 9 C pz Vector 314 Occ=0.000000D+00 E= 3.856036D+00 MO Center= 7.1D-01, -4.2D-01, 5.2D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -7.184688 9 C s 91 6.842010 4 C s 172 4.739689 7 C s 119 3.205739 5 C px 145 -2.775224 6 C s 227 -2.780841 9 C px 41 -2.638524 2 N s 173 -2.469674 7 C px 118 -1.933638 5 C s 92 1.918540 4 C px Vector 315 Occ=0.000000D+00 E= 3.866834D+00 MO Center= 5.4D-01, 3.8D-01, 2.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.092605 7 C s 226 -6.829184 9 C s 145 -5.998358 6 C s 334 5.304466 13 C s 118 4.901109 5 C s 174 -3.739079 7 C py 228 2.796474 9 C py 91 -2.662033 4 C s 92 -2.591265 4 C px 146 2.459861 6 C px Vector 316 Occ=0.000000D+00 E= 3.922646D+00 MO Center= 1.3D+00, 2.6D-01, 4.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 2.781621 7 C s 91 2.396569 4 C s 226 -2.032824 9 C s 227 -1.578680 9 C px 334 -1.468492 13 C s 173 -1.360155 7 C px 118 -1.317967 5 C s 149 1.297645 6 C s 95 -1.128318 4 C s 199 0.965608 8 O s Vector 317 Occ=0.000000D+00 E= 3.930810D+00 MO Center= 8.2D-01, -2.8D-02, 1.8D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -6.248631 6 C s 334 6.197156 13 C s 226 -6.146335 9 C s 172 5.927671 7 C s 118 5.699363 5 C s 91 -3.479873 4 C s 174 -3.232491 7 C py 228 2.939166 9 C py 146 2.842138 6 C px 390 -2.773964 16 H s Vector 318 Occ=0.000000D+00 E= 3.964001D+00 MO Center= 7.6D-01, 5.8D-01, 4.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.284433 13 C s 95 3.434051 4 C s 149 -3.168702 6 C s 91 -1.821587 4 C s 199 -1.653658 8 O s 173 1.548368 7 C px 231 1.548681 9 C px 118 1.471959 5 C s 172 -1.465492 7 C s 108 1.409657 4 C d 2 Vector 319 Occ=0.000000D+00 E= 3.981509D+00 MO Center= 3.1D-01, -4.0D-01, -7.3D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.598298 6 C s 95 3.401132 4 C s 334 2.206934 13 C s 172 1.763482 7 C s 335 1.730823 13 C px 91 -1.712461 4 C s 108 1.500762 4 C d 2 145 -1.459892 6 C s 231 1.163568 9 C px 233 1.106560 9 C pz Vector 320 Occ=0.000000D+00 E= 4.011397D+00 MO Center= 1.1D-01, -4.0D-01, -5.1D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.562069 7 C s 91 -2.852074 4 C s 226 -2.839331 9 C s 118 2.599135 5 C s 227 -2.421275 9 C px 173 -2.321266 7 C px 145 -2.106600 6 C s 149 -2.017970 6 C s 95 1.998774 4 C s 119 -1.617552 5 C px Vector 321 Occ=0.000000D+00 E= 4.013348D+00 MO Center= -2.9D-01, 2.8D-01, 3.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.198560 6 C s 95 3.931057 4 C s 226 -3.495592 9 C s 41 -2.037676 2 N s 336 1.691985 13 C py 92 -1.656855 4 C px 172 1.661257 7 C s 231 1.563966 9 C px 334 1.534066 13 C s 118 1.469111 5 C s Vector 322 Occ=0.000000D+00 E= 4.037932D+00 MO Center= 1.8D-01, -1.7D-01, -2.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.852203 6 C s 95 4.624407 4 C s 226 3.596307 9 C s 334 -3.439602 13 C s 162 3.066524 6 C d 2 232 2.996929 9 C py 380 2.423438 15 H s 135 2.266761 5 C d 2 390 -2.160923 16 H s 131 2.108198 5 C d -2 Vector 323 Occ=0.000000D+00 E= 4.081709D+00 MO Center= -5.1D-01, 2.7D-01, -8.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.394177 13 C s 227 2.542588 9 C px 91 2.437717 4 C s 226 -1.981836 9 C s 229 1.744367 9 C pz 253 1.659753 10 N s 119 1.561560 5 C px 41 -1.455408 2 N s 172 -1.457631 7 C s 336 1.378840 13 C py Vector 324 Occ=0.000000D+00 E= 4.083670D+00 MO Center= 6.4D-01, 2.3D-01, 2.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -3.568245 13 C s 118 3.282692 5 C s 149 2.944198 6 C s 227 -2.884295 9 C px 173 -2.854598 7 C px 95 -2.838497 4 C s 147 2.606681 6 C py 203 2.096275 8 O s 239 1.930009 9 C d -2 340 -1.743493 13 C py Vector 325 Occ=0.000000D+00 E= 4.104428D+00 MO Center= 1.5D+00, -4.1D-01, 1.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 2.435401 6 C s 226 2.144987 9 C s 172 -1.794402 7 C s 118 -1.623343 5 C s 173 1.289958 7 C px 147 -1.153354 6 C py 380 -1.156805 15 H s 390 -1.119149 16 H s 257 0.970802 10 N s 116 -0.953467 5 C py Vector 326 Occ=0.000000D+00 E= 4.111536D+00 MO Center= 1.6D+00, -4.4D-01, 2.4D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 2.846295 7 C s 145 -2.545790 6 C s 118 1.757919 5 C s 41 1.630186 2 N s 92 -1.626607 4 C px 380 1.452974 15 H s 334 -1.418162 13 C s 91 -1.224501 4 C s 226 -1.191555 9 C s 231 -1.164015 9 C px Vector 327 Occ=0.000000D+00 E= 4.125668D+00 MO Center= 2.4D-01, 2.3D-01, -1.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.037638 6 C s 95 -5.252613 4 C s 334 3.849805 13 C s 227 2.096013 9 C px 340 -1.760488 13 C py 93 -1.666869 4 C py 178 1.654699 7 C py 390 1.658997 16 H s 92 1.590338 4 C px 177 -1.581808 7 C px Vector 328 Occ=0.000000D+00 E= 4.155465D+00 MO Center= 1.6D+00, -1.5D+00, 2.3D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.262044 6 C s 95 -1.969981 4 C s 334 1.134828 13 C s 227 -1.127609 9 C px 253 -1.132091 10 N s 177 -1.053515 7 C px 93 -0.971706 4 C py 173 -0.885227 7 C px 385 -0.887422 15 H pz 104 0.851747 4 C d -2 Vector 329 Occ=0.000000D+00 E= 4.169315D+00 MO Center= 8.1D-01, -4.8D-01, 9.1D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.315141 6 C s 257 -2.242261 10 N s 95 -2.183546 4 C s 173 -1.858526 7 C px 227 -1.833405 9 C px 253 -1.746372 10 N s 118 -1.689852 5 C s 226 1.620414 9 C s 177 -1.572485 7 C px 239 -1.545238 9 C d -2 Vector 330 Occ=0.000000D+00 E= 4.204703D+00 MO Center= 1.2D+00, 4.1D-01, 4.6D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.778972 4 C s 172 -3.738846 7 C s 334 -2.903442 13 C s 226 2.860041 9 C s 228 -2.674636 9 C py 37 -2.513052 2 N s 257 2.472152 10 N s 95 -2.454532 4 C s 149 2.202928 6 C s 253 1.985243 10 N s Vector 331 Occ=0.000000D+00 E= 4.241720D+00 MO Center= -2.7D-01, 2.9D-01, -4.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.792158 4 C s 118 -2.907433 5 C s 334 -2.840626 13 C s 149 2.365213 6 C s 253 2.229883 10 N s 95 -2.057275 4 C s 226 -1.833850 9 C s 172 1.757874 7 C s 228 -1.733711 9 C py 37 -1.589975 2 N s Vector 332 Occ=0.000000D+00 E= 4.277426D+00 MO Center= 4.0D-01, -1.3D-01, 9.4D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 2.957631 6 C s 91 2.320652 4 C s 334 -2.217218 13 C s 335 -1.954804 13 C px 41 -1.832437 2 N s 172 -1.659365 7 C s 93 1.473019 4 C py 337 -1.479926 13 C pz 37 1.316551 2 N s 174 1.314319 7 C py Vector 333 Occ=0.000000D+00 E= 4.299753D+00 MO Center= 5.2D-01, 3.9D-01, -6.0D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.962662 7 C s 226 -6.266631 9 C s 91 -2.957304 4 C s 334 2.447112 13 C s 380 2.402493 15 H s 41 2.244463 2 N s 335 2.217327 13 C px 145 -2.043585 6 C s 199 -1.969288 8 O s 253 1.750019 10 N s Vector 334 Occ=0.000000D+00 E= 4.353047D+00 MO Center= 1.2D+00, 6.8D-01, 5.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.688806 6 C s 95 4.338042 4 C s 145 -2.853118 6 C s 150 2.102975 6 C px 178 -1.979658 7 C py 401 -1.944769 17 H s 203 1.829948 8 O s 231 1.698470 9 C px 131 -1.663057 5 C d -2 162 -1.641184 6 C d 2 Vector 335 Occ=0.000000D+00 E= 4.364919D+00 MO Center= 2.4D-01, -4.9D-01, -1.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.241617 6 C s 118 -6.425612 5 C s 172 -5.840253 7 C s 334 -5.459676 13 C s 226 5.171800 9 C s 91 4.283236 4 C s 174 2.840313 7 C py 146 -2.607363 6 C px 228 -2.469324 9 C py 120 -2.448906 5 C py Vector 336 Occ=0.000000D+00 E= 4.392633D+00 MO Center= 5.5D-01, 2.7D-01, 2.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.871197 6 C s 95 4.226201 4 C s 149 -4.051021 6 C s 118 -3.989779 5 C s 390 -3.105610 16 H s 162 2.858120 6 C d 2 91 2.522649 4 C s 334 -2.115546 13 C s 185 -2.104723 7 C d -2 120 -2.044713 5 C py Vector 337 Occ=0.000000D+00 E= 4.417438D+00 MO Center= -7.7D-01, 6.5D-01, -1.0D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.227945 6 C s 95 4.811606 4 C s 118 -4.569968 5 C s 226 4.467774 9 C s 91 3.007741 4 C s 172 -2.452619 7 C s 173 2.446190 7 C px 334 -2.243033 13 C s 227 1.953469 9 C px 421 -1.893858 19 H s Vector 338 Occ=0.000000D+00 E= 4.428744D+00 MO Center= 7.8D-01, -7.1D-01, -1.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.372998 7 C s 118 4.574230 5 C s 119 -3.714810 5 C px 92 -3.307428 4 C px 145 -3.141947 6 C s 147 -2.766369 6 C py 91 -2.729074 4 C s 226 -2.187414 9 C s 336 2.193135 13 C py 93 1.665635 4 C py Vector 339 Occ=0.000000D+00 E= 4.452052D+00 MO Center= 9.6D-01, -1.6D-01, -7.2D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.359285 4 C s 173 -5.159612 7 C px 226 -4.738864 9 C s 147 4.644444 6 C py 119 3.676723 5 C px 145 3.267289 6 C s 174 2.971578 7 C py 227 -2.811563 9 C px 118 -2.334054 5 C s 92 2.170598 4 C px Vector 340 Occ=0.000000D+00 E= 4.498756D+00 MO Center= -8.4D-01, -8.7D-02, 3.0D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 7.538798 13 C py 91 6.517055 4 C s 93 4.846015 4 C py 95 -4.206728 4 C s 149 3.765642 6 C s 227 3.609921 9 C px 335 -3.169480 13 C px 120 -2.417401 5 C py 41 2.205443 2 N s 92 -2.172222 4 C px Vector 341 Occ=0.000000D+00 E= 4.538122D+00 MO Center= 1.0D+00, 2.1D-01, 3.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.738486 5 C s 145 -4.666739 6 C s 173 -4.567763 7 C px 226 -4.234658 9 C s 147 4.079299 6 C py 172 3.790180 7 C s 227 -3.656501 9 C px 119 2.749509 5 C px 120 2.658711 5 C py 174 2.380893 7 C py Vector 342 Occ=0.000000D+00 E= 4.625122D+00 MO Center= -6.4D-02, -3.8D-01, 6.2D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 3.053612 4 C px 336 -2.571468 13 C py 119 2.508828 5 C px 173 -2.406699 7 C px 177 -1.861819 7 C px 93 -1.837778 4 C py 258 -1.780697 10 N px 227 -1.769483 9 C px 147 1.663128 6 C py 311 1.532730 12 O s Vector 343 Occ=0.000000D+00 E= 4.658775D+00 MO Center= -1.8D-01, 2.1D-01, 2.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.522626 13 C s 145 -2.727986 6 C s 149 2.726649 6 C s 95 -2.686519 4 C s 284 2.315650 11 O s 119 2.201714 5 C px 185 -2.017538 7 C d -2 227 1.959998 9 C px 14 -1.934138 1 O s 258 1.789062 10 N px Vector 344 Occ=0.000000D+00 E= 4.698145D+00 MO Center= -4.1D-02, -3.4D-01, -2.8D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.407833 6 C s 149 -2.316254 6 C s 95 2.205270 4 C s 231 1.932060 9 C px 336 1.890138 13 C py 390 -1.894125 16 H s 14 1.541652 1 O s 42 -1.545459 2 N px 150 1.479373 6 C px 334 -1.341823 13 C s Vector 345 Occ=0.000000D+00 E= 4.760512D+00 MO Center= 7.3D-01, -8.5D-01, 9.3D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.725806 5 C s 149 -5.085049 6 C s 95 4.917374 4 C s 91 -4.206683 4 C s 145 -4.132040 6 C s 380 -3.708080 15 H s 131 -2.530575 5 C d -2 174 -2.223093 7 C py 178 -1.959969 7 C py 162 -1.944568 6 C d 2 Vector 346 Occ=0.000000D+00 E= 4.897967D+00 MO Center= 2.6D-01, 9.8D-01, 5.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 6.388805 9 C s 253 -4.285247 10 N s 145 -2.880695 6 C s 150 -2.134507 6 C px 334 -2.009389 13 C s 390 2.007731 16 H s 257 -1.938665 10 N s 149 1.843188 6 C s 91 1.618846 4 C s 95 -1.621278 4 C s Vector 347 Occ=0.000000D+00 E= 4.901392D+00 MO Center= -4.5D-01, -1.2D+00, -3.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.039532 4 C s 37 -3.839054 2 N s 95 -3.530350 4 C s 149 3.367234 6 C s 253 2.090341 10 N s 226 -1.990495 9 C s 334 -1.653364 13 C s 89 -1.536939 4 C py 39 -1.458418 2 N py 231 -1.345715 9 C px Vector 348 Occ=0.000000D+00 E= 5.029858D+00 MO Center= -4.7D-01, 9.5D-01, 3.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.931131 9 C s 334 -2.261953 13 C s 91 1.830254 4 C s 145 1.453570 6 C s 253 -1.283334 10 N s 337 -1.012726 13 C pz 149 0.988479 6 C s 118 -0.969122 5 C s 120 -0.935844 5 C py 124 -0.879521 5 C py Vector 349 Occ=0.000000D+00 E= 5.038641D+00 MO Center= -6.5D-01, -1.7D+00, -4.9D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -1.711826 6 C s 95 1.646235 4 C s 226 -1.383077 9 C s 48 0.886955 2 N d 1 172 0.861547 7 C s 53 -0.857251 2 N d 1 37 -0.789144 2 N s 91 0.678641 4 C s 145 -0.601426 6 C s 334 0.557046 13 C s Vector 350 Occ=0.000000D+00 E= 5.052752D+00 MO Center= 6.7D-01, -4.4D-01, 1.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.168578 6 C s 334 -3.891361 13 C s 91 2.176326 4 C s 174 2.143767 7 C py 149 1.874295 6 C s 228 -1.658133 9 C py 226 1.591989 9 C s 172 -1.460365 7 C s 257 1.378357 10 N s 124 -1.353071 5 C py Vector 351 Occ=0.000000D+00 E= 5.068320D+00 MO Center= -6.7D-01, 1.3D-01, 7.3D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 1.964316 9 C s 172 -1.929518 7 C s 95 1.866708 4 C s 149 -1.873802 6 C s 334 1.042774 13 C s 253 -0.858128 10 N s 227 0.818536 9 C px 91 -0.797834 4 C s 37 0.744192 2 N s 92 0.736439 4 C px Vector 352 Occ=0.000000D+00 E= 5.073020D+00 MO Center= -4.0D-01, -2.9D-01, -6.4D-03, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.466986 7 C s 226 -1.160734 9 C s 410 1.003093 18 H s 145 -0.980204 6 C s 411 0.755091 18 H s 124 0.719930 5 C py 334 -0.689494 13 C s 149 -0.684728 6 C s 227 -0.687637 9 C px 232 0.650233 9 C py Vector 353 Occ=0.000000D+00 E= 5.188505D+00 MO Center= 1.1D+00, 1.6D+00, 9.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.089024 4 C s 149 -3.043035 6 C s 340 1.192960 13 C py 198 1.099366 8 O pz 179 -1.092078 7 C pz 177 1.075931 7 C px 311 -0.955000 12 O s 233 0.893010 9 C pz 194 -0.881553 8 O pz 202 -0.852613 8 O pz Vector 354 Occ=0.000000D+00 E= 5.205843D+00 MO Center= 5.2D-01, -1.4D+00, -1.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.324200 5 C s 226 -1.693159 9 C s 14 1.445861 1 O s 145 -1.436941 6 C s 124 -1.401722 5 C py 336 1.348300 13 C py 334 -1.212953 13 C s 68 -1.085280 3 O s 172 1.071684 7 C s 332 1.049388 13 C py Vector 355 Occ=0.000000D+00 E= 5.219880D+00 MO Center= -2.7D-01, -5.9D-01, 9.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.957706 6 C s 95 2.768228 4 C s 231 1.154911 9 C px 9 0.986597 1 O pz 233 0.844148 9 C pz 178 -0.819847 7 C py 5 -0.804909 1 O pz 306 -0.661347 12 O pz 179 -0.656417 7 C pz 13 -0.618917 1 O pz Vector 356 Occ=0.000000D+00 E= 5.226268D+00 MO Center= 6.3D-02, 3.7D-02, 3.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 1.204612 12 O s 233 1.065529 9 C pz 341 -1.015881 13 C pz 259 -1.003162 10 N py 232 0.983498 9 C py 9 -0.846363 1 O pz 257 -0.784983 10 N s 306 -0.704414 12 O pz 5 0.693135 1 O pz 149 -0.694708 6 C s Vector 357 Occ=0.000000D+00 E= 5.228979D+00 MO Center= 7.7D-04, 1.6D-01, 2.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.173465 4 C s 149 -2.136787 6 C s 226 -1.916534 9 C s 336 1.624829 13 C py 91 1.344182 4 C s 92 -1.322475 4 C px 37 -1.113060 2 N s 143 -1.112285 6 C py 332 1.117641 13 C py 253 1.102755 10 N s Vector 358 Occ=0.000000D+00 E= 5.239363D+00 MO Center= -9.7D-01, -1.2D+00, -4.0D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.621403 4 C s 149 -2.620716 6 C s 68 1.604258 3 O s 226 -1.396522 9 C s 42 1.371030 2 N px 91 1.282286 4 C s 336 1.244619 13 C py 124 1.102377 5 C py 14 -1.027213 1 O s 232 1.030872 9 C py Vector 359 Occ=0.000000D+00 E= 5.247612D+00 MO Center= -1.5D+00, -7.8D-01, -4.1D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.009484 6 C s 95 3.802941 4 C s 178 -1.560089 7 C py 68 1.510007 3 O s 118 -1.357942 5 C s 284 1.324797 11 O s 41 -1.253438 2 N s 177 1.226702 7 C px 232 1.225543 9 C py 63 -1.101609 3 O pz Vector 360 Occ=0.000000D+00 E= 5.261731D+00 MO Center= -1.2D+00, 1.1D+00, 1.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.146071 3 O s 42 1.759395 2 N px 14 -1.273109 1 O s 336 0.990529 13 C py 258 0.980805 10 N px 311 -0.969568 12 O s 41 -0.907666 2 N s 279 0.908445 11 O pz 123 0.894290 5 C px 283 -0.811293 11 O pz Vector 361 Occ=0.000000D+00 E= 5.267959D+00 MO Center= -1.6D-01, 1.8D+00, 8.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 2.995650 12 O s 149 -2.051566 6 C s 259 -1.901602 10 N py 95 1.810503 4 C s 260 -1.761166 10 N pz 226 -1.643917 9 C s 253 1.602537 10 N s 284 -1.568026 11 O s 91 1.332250 4 C s 227 1.281913 9 C px Vector 362 Occ=0.000000D+00 E= 5.284604D+00 MO Center= 3.6D-01, -2.1D+00, -3.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.580425 6 C s 95 -5.007235 4 C s 14 3.430525 1 O s 43 2.978365 2 N py 68 -2.366613 3 O s 123 -2.161716 5 C px 42 -1.809030 2 N px 177 -1.811307 7 C px 232 -1.713842 9 C py 97 -1.670214 4 C py Vector 363 Occ=0.000000D+00 E= 5.317173D+00 MO Center= -7.2D-01, -1.4D+00, -5.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.958397 6 C s 95 -3.389831 4 C s 41 -2.983720 2 N s 68 1.750820 3 O s 37 1.662385 2 N s 104 -1.633022 4 C d -2 380 -1.600668 15 H s 177 -1.367825 7 C px 226 1.373980 9 C s 131 -1.232643 5 C d -2 Vector 364 Occ=0.000000D+00 E= 5.336329D+00 MO Center= -4.8D-01, 7.9D-01, 2.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 2.663041 11 O s 258 1.990582 10 N px 257 -1.883011 10 N s 118 1.661693 5 C s 226 -1.649876 9 C s 340 1.355129 13 C py 91 -1.310213 4 C s 93 -1.228917 4 C py 336 -1.211733 13 C py 145 -1.179265 6 C s Vector 365 Occ=0.000000D+00 E= 5.342865D+00 MO Center= -6.8D-01, 6.1D-01, 8.8D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.755485 4 C s 284 4.189046 11 O s 149 -4.079995 6 C s 257 -3.327896 10 N s 340 3.242578 13 C py 258 2.974857 10 N px 91 2.415369 4 C s 226 2.155631 9 C s 172 -2.074377 7 C s 177 2.069442 7 C px Vector 366 Occ=0.000000D+00 E= 5.389361D+00 MO Center= 1.2D-01, -3.1D-01, 5.8D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 2.138768 10 N s 143 1.952516 6 C py 115 1.790073 5 C px 169 -1.597270 7 C px 223 -1.583899 9 C px 88 1.568683 4 C px 41 -1.480883 2 N s 173 -1.289459 7 C px 149 -1.219449 6 C s 119 1.177103 5 C px Vector 367 Occ=0.000000D+00 E= 5.411167D+00 MO Center= -8.6D-01, 2.1D-01, -1.5D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -2.787829 3 O s 41 2.617478 2 N s 340 2.138752 13 C py 42 -2.101230 2 N px 336 -2.094773 13 C py 91 -1.488347 4 C s 339 1.479554 13 C px 358 -1.270088 14 O px 93 -1.190068 4 C py 412 1.163722 18 H s Vector 368 Occ=0.000000D+00 E= 5.652502D+00 MO Center= -6.3D-01, 4.0D-01, 1.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.943201 13 C s 95 2.649359 4 C s 41 -2.442578 2 N s 257 -2.286056 10 N s 149 -2.257373 6 C s 228 1.904540 9 C py 93 -1.764687 4 C py 232 1.526061 9 C py 255 1.513126 10 N py 50 -1.419623 2 N d -2 Vector 369 Occ=0.000000D+00 E= 5.675443D+00 MO Center= -7.6D-01, 4.6D-01, -1.7D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.372605 10 N s 149 -2.115782 6 C s 311 -1.886014 12 O s 172 -1.855438 7 C s 231 1.716782 9 C px 95 1.637059 4 C s 173 1.558922 7 C px 227 1.497089 9 C px 334 -1.485474 13 C s 226 1.449168 9 C s Vector 370 Occ=0.000000D+00 E= 5.692058D+00 MO Center= -5.7D-01, -2.1D-01, -8.5D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.105898 2 N s 93 1.996696 4 C py 172 1.904729 7 C s 39 1.799129 2 N py 255 1.569391 10 N py 50 1.418010 2 N d -2 97 1.408454 4 C py 257 -1.370407 10 N s 228 1.360310 9 C py 149 -1.351950 6 C s Vector 371 Occ=0.000000D+00 E= 5.724709D+00 MO Center= -8.6D-01, 1.5D-01, -1.0D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.589794 9 C s 118 -1.872003 5 C s 257 -1.759003 10 N s 334 -1.678976 13 C s 41 1.535827 2 N s 91 1.507668 4 C s 361 -1.434923 14 O s 341 1.382486 13 C pz 365 1.350253 14 O s 360 -1.341690 14 O pz Vector 372 Occ=0.000000D+00 E= 5.750037D+00 MO Center= -4.5D-01, -8.6D-01, -1.8D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.161282 13 C s 54 2.150576 2 N d 2 311 -1.857871 12 O s 108 1.805357 4 C d 2 14 -1.748931 1 O s 257 1.685300 10 N s 226 1.627116 9 C s 104 1.492060 4 C d -2 172 -1.307862 7 C s 68 1.263810 3 O s Vector 373 Occ=0.000000D+00 E= 5.837403D+00 MO Center= 1.6D+00, 1.4D+00, 9.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.152219 4 C s 149 -4.057447 6 C s 199 -3.694800 8 O s 257 -3.028588 10 N s 232 2.521974 9 C py 178 -1.953326 7 C py 334 -1.848579 13 C s 91 1.766641 4 C s 172 1.760191 7 C s 174 1.681331 7 C py Vector 374 Occ=0.000000D+00 E= 6.195506D+00 MO Center= -8.5D-01, -4.8D-02, -1.2D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.048407 4 C s 95 -3.168846 4 C s 149 2.964892 6 C s 336 2.614908 13 C py 37 -1.886933 2 N s 420 -1.635023 19 H s 359 1.407334 14 O py 257 1.397364 10 N s 340 -1.356791 13 C py 253 -1.261335 10 N s Vector 375 Occ=0.000000D+00 E= 6.213751D+00 MO Center= -7.1D-01, 9.0D-01, -1.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.259402 9 C s 334 -2.589411 13 C s 95 -2.575689 4 C s 41 2.542528 2 N s 253 -2.498765 10 N s 149 2.325258 6 C s 336 -2.301704 13 C py 257 2.211188 10 N s 280 2.024295 11 O s 227 -1.827198 9 C px Vector 376 Occ=0.000000D+00 E= 6.245528D+00 MO Center= -8.5D-01, -7.2D-01, -2.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 2.823701 2 N s 95 2.748408 4 C s 149 -2.724724 6 C s 41 -2.391002 2 N s 253 -2.314271 10 N s 91 -2.232114 4 C s 226 2.071623 9 C s 64 -1.852225 3 O s 10 -1.770591 1 O s 257 1.707414 10 N s Vector 377 Occ=0.000000D+00 E= 6.346050D+00 MO Center= 2.0D+00, 1.5D+00, 1.1D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.687207 6 C s 95 -2.378274 4 C s 196 1.950201 8 O px 185 1.828280 7 C d -2 162 -1.602055 6 C d 2 390 1.510416 16 H s 227 1.329502 9 C px 172 -1.277601 7 C s 177 -1.210758 7 C px 170 1.140230 7 C py Vector 378 Occ=0.000000D+00 E= 6.505963D+00 MO Center= -7.6D-01, 1.7D+00, 6.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 3.177522 12 O s 280 -2.546813 11 O s 311 -2.410537 12 O s 227 2.104465 9 C px 284 1.803539 11 O s 172 -1.682376 7 C s 254 -1.577302 10 N px 334 1.504825 13 C s 258 1.492745 10 N px 250 -1.454651 10 N px Vector 379 Occ=0.000000D+00 E= 6.518853D+00 MO Center= -9.4D-01, -2.0D+00, -5.5D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.116077 13 C s 64 -3.039355 3 O s 10 2.835556 1 O s 118 -2.165478 5 C s 38 -2.000431 2 N px 92 1.971241 4 C px 14 -1.916958 1 O s 68 1.894605 3 O s 34 -1.800054 2 N px 93 -1.519674 4 C py Vector 380 Occ=0.000000D+00 E= 6.930928D+00 MO Center= -3.8D-01, -3.4D+00, -7.9D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.868494 1 O d 1 20 -0.427970 1 O d 0 26 -0.427286 1 O d 1 41 -0.428209 2 N s 73 0.355856 3 O d -1 91 0.324569 4 C s 149 -0.324614 6 C s 19 -0.321720 1 O d -1 95 0.262117 4 C s 337 0.262157 13 C pz Vector 381 Occ=0.000000D+00 E= 6.941261D+00 MO Center= -2.8D-01, 2.9D+00, 1.3D+00, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -0.763848 13 C s 318 0.724613 12 O d 1 257 0.623162 10 N s 319 0.583329 12 O d 2 228 -0.471393 9 C py 149 -0.442597 6 C s 316 0.407371 12 O d -1 254 0.388724 10 N px 323 -0.357492 12 O d 1 315 0.340647 12 O d -2 Vector 382 Occ=0.000000D+00 E= 6.961585D+00 MO Center= -1.7D+00, -2.5D+00, -9.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.577991 6 C s 95 -1.190517 4 C s 73 -0.999329 3 O d -1 92 0.741212 4 C px 336 -0.726926 13 C py 226 0.637221 9 C s 231 -0.639299 9 C px 118 -0.600672 5 C s 257 -0.583781 10 N s 178 0.540719 7 C py Vector 383 Occ=0.000000D+00 E= 6.990312D+00 MO Center= -1.5D+00, 2.1D+00, 2.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.969375 6 C s 95 -0.831710 4 C s 340 -0.808466 13 C py 290 0.643950 11 O d 0 365 -0.548828 14 O s 289 0.542062 11 O d -1 421 0.500471 19 H s 118 -0.481861 5 C s 97 0.473411 4 C py 336 -0.450488 13 C py Vector 384 Occ=0.000000D+00 E= 7.020888D+00 MO Center= -9.5D-01, -1.9D+00, -5.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -1.337385 13 C s 41 1.259495 2 N s 118 0.924906 5 C s 93 0.918238 4 C py 257 0.743689 10 N s 380 -0.637313 15 H s 226 -0.628107 9 C s 74 0.565706 3 O d 0 336 0.555766 13 C py 20 0.548777 1 O d 0 Vector 385 Occ=0.000000D+00 E= 7.025483D+00 MO Center= 1.8D-01, 1.9D+00, 1.1D+00, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.757399 7 C s 257 1.260042 10 N s 227 -1.231363 9 C px 280 1.040795 11 O s 336 -0.951522 13 C py 229 -0.939987 9 C pz 254 0.939703 10 N px 228 -0.870901 9 C py 334 -0.827753 13 C s 173 -0.718401 7 C px Vector 386 Occ=0.000000D+00 E= 7.044988D+00 MO Center= 1.6D+00, 1.4D+00, 1.0D+00, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 210 0.722232 8 O d 1 208 0.586614 8 O d -1 118 -0.540118 5 C s 334 0.539133 13 C s 226 -0.521075 9 C s 38 -0.509418 2 N px 64 -0.495954 3 O s 311 0.490516 12 O s 215 -0.453251 8 O d 1 211 0.421257 8 O d 2 Vector 387 Occ=0.000000D+00 E= 7.054946D+00 MO Center= -8.1D-01, -1.9D+00, -6.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.382818 5 C s 172 1.680405 7 C s 227 -1.569238 9 C px 145 -1.504936 6 C s 10 -1.301754 1 O s 91 -1.233020 4 C s 38 1.215989 2 N px 64 1.189984 3 O s 334 -1.147612 13 C s 336 -1.138770 13 C py Vector 388 Occ=0.000000D+00 E= 7.086162D+00 MO Center= -1.3D+00, 1.8D+00, 7.6D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 2.962884 13 C py 226 -2.099508 9 C s 93 1.825395 4 C py 172 1.363509 7 C s 91 1.252490 4 C s 92 -1.214775 4 C px 307 -1.131822 12 O s 118 1.068387 5 C s 228 0.957331 9 C py 284 -0.918673 11 O s Vector 389 Occ=0.000000D+00 E= 7.107124D+00 MO Center= 1.5D+00, 1.9D+00, 1.1D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.860506 6 C s 95 0.782355 4 C s 118 -0.720410 5 C s 172 -0.697910 7 C s 209 0.689636 8 O d 0 334 0.565219 13 C s 208 0.541142 8 O d -1 93 -0.516557 4 C py 336 -0.500931 13 C py 92 0.468914 4 C px Vector 390 Occ=0.000000D+00 E= 7.118717D+00 MO Center= -8.5D-01, -1.4D+00, -3.9D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.669084 1 O d -1 336 -0.662053 13 C py 226 0.642723 9 C s 75 0.539032 3 O d 1 334 0.505259 13 C s 91 -0.495644 4 C s 93 -0.495023 4 C py 337 -0.495963 13 C pz 24 -0.471049 1 O d -1 361 -0.419756 14 O s Vector 391 Occ=0.000000D+00 E= 7.121718D+00 MO Center= -9.3D-01, 7.9D-01, 2.0D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -1.321927 6 C s 95 1.256902 4 C s 172 -0.940809 7 C s 227 0.658201 9 C px 226 0.604396 9 C s 118 -0.533021 5 C s 173 0.508586 7 C px 291 0.499710 11 O d 1 178 -0.474633 7 C py 232 0.470907 9 C py Vector 392 Occ=0.000000D+00 E= 7.152844D+00 MO Center= -8.1D-01, 1.4D+00, 3.1D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 0.979340 9 C s 172 -0.699053 7 C s 317 -0.635930 12 O d 0 227 0.508478 9 C px 290 0.451825 11 O d 0 173 0.449108 7 C px 322 0.442962 12 O d 0 149 0.421298 6 C s 95 -0.419078 4 C s 232 -0.378721 9 C py Vector 393 Occ=0.000000D+00 E= 7.159265D+00 MO Center= -1.1D+00, -2.0D+00, -7.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.336813 5 C s 92 -1.131873 4 C px 334 -1.024131 13 C s 95 -0.905187 4 C s 149 0.874470 6 C s 93 0.806132 4 C py 119 -0.759728 5 C px 75 -0.708302 3 O d 1 336 0.623152 13 C py 145 -0.590027 6 C s Vector 394 Occ=0.000000D+00 E= 7.172943D+00 MO Center= -1.0D+00, 7.4D-01, -8.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.319741 13 C s 92 1.755726 4 C px 118 -1.649175 5 C s 172 -1.642145 7 C s 149 -1.530126 6 C s 95 1.370888 4 C s 227 1.372770 9 C px 337 0.940470 13 C pz 119 0.893194 5 C px 93 -0.806967 4 C py Vector 395 Occ=0.000000D+00 E= 7.237463D+00 MO Center= -1.1D+00, 2.0D-01, -2.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 0.868430 9 C px 254 -0.572845 10 N px 38 0.566591 2 N px 256 -0.566748 10 N pz 39 -0.557228 2 N py 255 -0.556547 10 N py 307 0.527518 12 O s 72 -0.505156 3 O d -2 172 -0.501750 7 C s 92 -0.438450 4 C px Vector 396 Occ=0.000000D+00 E= 7.256363D+00 MO Center= -1.0D+00, -2.5D-01, -2.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.174823 5 C s 172 1.057081 7 C s 145 -1.023174 6 C s 91 -0.804593 4 C s 68 -0.679193 3 O s 226 -0.664828 9 C s 149 0.611245 6 C s 95 -0.601999 4 C s 146 0.595208 6 C px 284 -0.592002 11 O s Vector 397 Occ=0.000000D+00 E= 7.290054D+00 MO Center= -1.2D-01, -2.1D-01, -8.2D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.428192 7 C s 226 -2.246505 9 C s 336 1.771272 13 C py 145 -1.387477 6 C s 199 -1.394051 8 O s 118 1.337405 5 C s 228 1.154414 9 C py 257 1.090848 10 N s 92 -1.046525 4 C px 203 -1.028831 8 O s Vector 398 Occ=0.000000D+00 E= 7.310059D+00 MO Center= 1.2D+00, 1.2D+00, 6.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.551380 7 C s 199 -3.060952 8 O s 145 -2.552068 6 C s 149 1.821393 6 C s 201 1.601204 8 O py 203 -1.420097 8 O s 95 -1.273670 4 C s 400 1.219009 17 H s 178 1.155800 7 C py 336 -0.886453 13 C py Vector 399 Occ=0.000000D+00 E= 7.339151D+00 MO Center= -4.0D-01, 1.6D+00, -1.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.201386 9 C s 172 -1.758869 7 C s 365 -1.520817 14 O s 199 1.436803 8 O s 257 -1.417047 10 N s 361 -1.396471 14 O s 255 1.249214 10 N py 254 -1.122194 10 N px 228 0.987235 9 C py 420 0.923802 19 H s Vector 400 Occ=0.000000D+00 E= 7.376361D+00 MO Center= -9.5D-01, -7.5D-01, -7.3D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.800654 4 C s 41 -2.205082 2 N s 95 1.858120 4 C s 149 -1.823233 6 C s 37 -1.744694 2 N s 253 -1.598235 10 N s 39 -1.540217 2 N py 92 -1.280330 4 C px 336 1.219189 13 C py 172 -1.178683 7 C s Vector 401 Occ=0.000000D+00 E= 7.389562D+00 MO Center= -9.5D-01, 1.1D-01, -1.1D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -2.164034 9 C s 91 2.123767 4 C s 361 -1.899491 14 O s 334 1.760902 13 C s 336 1.704704 13 C py 257 1.637122 10 N s 365 -1.642879 14 O s 149 1.377533 6 C s 253 1.112898 10 N s 39 -1.067744 2 N py Vector 402 Occ=0.000000D+00 E= 7.414627D+00 MO Center= -1.1D+00, 5.9D-01, -9.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.539202 9 C s 257 -2.491195 10 N s 253 -2.407121 10 N s 284 2.139427 11 O s 91 -2.087360 4 C s 336 -1.907694 13 C py 41 1.805916 2 N s 227 -1.499081 9 C px 68 -1.475492 3 O s 37 1.282860 2 N s Vector 403 Occ=0.000000D+00 E= 7.442585D+00 MO Center= 6.0D-01, 2.2D+00, 1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 3.047858 10 N s 311 -2.853160 12 O s 307 -2.017316 12 O s 255 1.286472 10 N py 258 1.260417 10 N px 309 1.076820 12 O py 37 -1.068996 2 N s 284 1.012340 11 O s 260 1.007142 10 N pz 200 -0.964314 8 O px Vector 404 Occ=0.000000D+00 E= 7.461559D+00 MO Center= -7.5D-01, -2.9D+00, -7.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 5.403288 2 N s 10 -2.333657 1 O s 149 2.211996 6 C s 14 -2.117197 1 O s 95 -2.023397 4 C s 91 -1.719801 4 C s 64 -1.570580 3 O s 12 -1.500771 1 O py 119 -1.140213 5 C px 65 -1.109373 3 O px Vector 405 Occ=0.000000D+00 E= 7.482813D+00 MO Center= -1.4D+00, -4.2D-01, -4.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.948746 1 O s 68 -2.942564 3 O s 284 2.342344 11 O s 38 -2.233013 2 N px 92 2.164838 4 C px 42 -2.061143 2 N px 311 -1.880043 12 O s 64 -1.830779 3 O s 280 1.813358 11 O s 254 1.796380 10 N px Vector 406 Occ=0.000000D+00 E= 7.497855D+00 MO Center= -1.2D-02, 1.2D+00, 6.7D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 3.165025 12 O s 172 -2.691537 7 C s 334 2.443367 13 C s 284 -2.387380 11 O s 118 -2.359166 5 C s 68 -2.289947 3 O s 254 -2.232724 10 N px 307 1.998107 12 O s 227 1.943370 9 C px 92 1.759181 4 C px Vector 407 Occ=0.000000D+00 E= 7.511110D+00 MO Center= -1.4D-01, 8.9D-01, 3.6D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 3.790105 10 N s 14 2.819310 1 O s 68 -2.443758 3 O s 95 2.409916 4 C s 149 -2.200822 6 C s 38 -2.049901 2 N px 42 -2.058410 2 N px 92 2.039733 4 C px 172 -1.879680 7 C s 280 -1.818468 11 O s Vector 408 Occ=0.000000D+00 E= 7.649808D+00 MO Center= 2.0D+00, 1.9D+00, 1.2D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.614891 4 C s 149 -2.572568 6 C s 145 2.402442 6 C s 174 2.371136 7 C py 200 2.332734 8 O px 400 -2.268963 17 H s 334 -1.848374 13 C s 203 -1.708866 8 O s 253 1.627071 10 N s 177 1.547245 7 C px Vector 409 Occ=0.000000D+00 E= 7.713405D+00 MO Center= -8.0D-01, 4.1D-01, -1.7D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 2.260444 14 O s 420 2.137037 19 H s 334 -1.794644 13 C s 363 -1.571631 14 O py 340 -1.251390 13 C py 232 1.208663 9 C py 149 -1.193282 6 C s 362 1.063182 14 O px 231 1.022300 9 C px 364 0.999642 14 O pz Vector 410 Occ=0.000000D+00 E= 2.397821D+01 MO Center= 1.0D+00, -4.3D-01, 1.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.802685 4 C s 149 -1.543242 6 C s 137 1.087636 6 C s 334 -1.084548 13 C s 110 1.074206 5 C s 136 -0.996968 6 C s 109 -0.983559 5 C s 83 0.959560 4 C s 164 0.883087 7 C s 82 -0.878602 4 C s Vector 411 Occ=0.000000D+00 E= 2.421133D+01 MO Center= -1.1D-01, -1.8D-01, -1.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.926867 13 C s 326 1.640265 13 C s 325 -1.487863 13 C s 149 -1.050580 6 C s 83 -1.007749 4 C s 95 1.006783 4 C s 93 -0.938960 4 C py 82 0.915017 4 C s 218 -0.884628 9 C s 217 0.803094 9 C s Vector 412 Occ=0.000000D+00 E= 2.428956D+01 MO Center= 9.0D-01, 1.7D-01, 3.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 164 1.544003 7 C s 163 -1.392668 7 C s 218 1.035963 9 C s 83 -0.994206 4 C s 217 -0.935920 9 C s 82 0.898876 4 C s 95 0.822273 4 C s 168 -0.819111 7 C s 257 -0.769424 10 N s 149 -0.736967 6 C s Vector 413 Occ=0.000000D+00 E= 2.430596D+01 MO Center= 9.2D-01, 3.1D-01, 3.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 -1.309399 9 C s 164 1.243802 7 C s 217 1.184563 9 C s 163 -1.123015 7 C s 137 -1.039806 6 C s 136 0.942011 6 C s 83 0.828368 4 C s 82 -0.748849 4 C s 227 -0.675570 9 C px 172 0.583803 7 C s Vector 414 Occ=0.000000D+00 E= 2.433937D+01 MO Center= 1.3D+00, -1.1D+00, 3.1D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 1.697392 5 C s 109 -1.534452 5 C s 137 -1.100249 6 C s 136 0.995445 6 C s 83 -0.855549 4 C s 149 0.777983 6 C s 82 0.773976 4 C s 114 -0.746394 5 C s 95 -0.621444 4 C s 120 0.618983 5 C py Vector 415 Occ=0.000000D+00 E= 2.453767D+01 MO Center= 3.3D-01, -2.1D-01, -3.3D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 326 1.425052 13 C s 325 -1.274933 13 C s 149 1.175650 6 C s 95 -1.072570 4 C s 137 -0.954208 6 C s 118 -0.902166 5 C s 218 0.877171 9 C s 83 0.854335 4 C s 136 0.854502 6 C s 330 -0.812202 13 C s Vector 416 Occ=0.000000D+00 E= 3.583617D+01 MO Center= -6.6D-01, 2.9D-01, 1.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 245 -1.783063 10 N s 244 1.665262 10 N s 29 -1.458242 2 N s 28 1.362065 2 N s 149 0.946059 6 C s 95 -0.808391 4 C s 257 -0.792776 10 N s 227 -0.656964 9 C px 226 0.517500 9 C s 228 0.514187 9 C py Vector 417 Occ=0.000000D+00 E= 3.585451D+01 MO Center= -6.8D-01, -6.3D-01, -1.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 -1.783959 2 N s 28 1.665390 2 N s 245 1.459410 10 N s 244 -1.362247 10 N s 41 -0.898256 2 N s 118 0.725693 5 C s 257 0.726817 10 N s 93 -0.715090 4 C py 228 -0.651895 9 C py 172 -0.586456 7 C s Vector 418 Occ=0.000000D+00 E= 5.024058D+01 MO Center= -1.0D+00, 5.0D-01, 6.8D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.671245 10 N s 272 1.332036 11 O s 41 1.309421 2 N s 271 -1.275820 11 O s 299 1.183808 12 O s 298 -1.133868 12 O s 56 1.071028 3 O s 55 -1.025859 3 O s 2 0.923602 1 O s 1 -0.884728 1 O s Vector 419 Occ=0.000000D+00 E= 5.025454D+01 MO Center= -8.2D-01, -8.4D-01, -1.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.550601 2 N s 2 1.332127 1 O s 257 -1.298754 10 N s 1 -1.275627 1 O s 56 1.271343 3 O s 55 -1.217316 3 O s 299 -1.068261 12 O s 298 1.022847 12 O s 272 -0.889623 11 O s 271 0.851797 11 O s Vector 420 Occ=0.000000D+00 E= 5.027106D+01 MO Center= 1.7D+00, 1.7D+00, 1.0D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 -2.185204 8 O s 190 2.088486 8 O s 199 -1.014951 8 O s 174 0.751580 7 C py 145 0.736648 6 C s 173 0.722910 7 C px 118 -0.706284 5 C s 272 -0.702181 11 O s 271 0.672048 11 O s 334 -0.596526 13 C s Vector 421 Occ=0.000000D+00 E= 5.033642D+01 MO Center= -7.7D-01, 4.6D-01, -1.6D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 353 -2.254848 14 O s 352 2.155445 14 O s 361 -0.953363 14 O s 334 0.472840 13 C s 337 -0.434209 13 C pz 272 -0.419829 11 O s 271 0.401185 11 O s 357 0.396812 14 O s 364 -0.357801 14 O pz 145 0.346994 6 C s Vector 422 Occ=0.000000D+00 E= 5.036099D+01 MO Center= -1.0D+00, -9.3D-01, -2.5D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.379763 3 O s 55 -1.317794 3 O s 2 -1.275466 1 O s 1 1.218282 1 O s 272 -0.977786 11 O s 299 0.978984 12 O s 271 0.933845 11 O s 298 -0.935005 12 O s 64 0.587808 3 O s 92 -0.566007 4 C px Vector 423 Occ=0.000000D+00 E= 5.036786D+01 MO Center= -6.9D-01, 6.1D-01, 3.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 299 -1.393062 12 O s 298 1.330276 12 O s 272 1.154631 11 O s 271 -1.102567 11 O s 2 -1.054894 1 O s 1 1.007446 1 O s 56 0.922647 3 O s 55 -0.881070 3 O s 334 -0.857872 13 C s 307 -0.575843 12 O s center of mass -------------- x = -0.04199765 y = 0.02092399 z = 0.00100799 moments of inertia (a.u.) ------------------ 3486.998902742509 -192.585677958259 -437.948225536207 -192.585677958259 1802.078080622525 -875.504739051914 -437.948225536207 -875.504739051914 4107.898621757030 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -52.000000 -52.000000 103.000000 1 1 0 0 2.064643 0.846121 0.846121 0.372400 1 0 1 0 0.243332 -0.724667 -0.724667 1.692665 1 0 0 1 0.624225 0.168211 0.168211 0.287804 2 2 0 0 -62.698931 -358.406304 -358.406304 654.113677 2 1 1 0 -1.888199 -46.476485 -46.476485 91.064770 2 1 0 1 -0.124077 -116.963364 -116.963364 233.802650 2 0 2 0 -94.908516 -780.324627 -780.324627 1465.740737 2 0 1 1 -11.311789 -224.723057 -224.723057 438.134326 2 0 0 2 -67.561396 -186.192834 -186.192834 304.824272 Line search: step= 1.00 grad=-5.9D-05 hess= 1.5D-05 energy= -791.767116 mode=downhill new step= 1.96 predicted energy= -791.767130 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 -------- 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 -0.14113734 -3.58837921 -0.77718033 2 N 7.0000 -0.71960855 -2.49309980 -0.70945216 3 O 8.0000 -1.93057600 -2.37533908 -0.91592006 4 C 6.0000 0.01688982 -1.34607236 -0.37073376 5 C 6.0000 1.34503740 -1.46988404 -0.05507938 6 C 6.0000 2.07869221 -0.39407447 0.42369678 7 C 6.0000 1.43782469 0.82095611 0.70658911 8 O 8.0000 2.16478931 1.81559537 1.26591359 9 C 6.0000 0.09086934 0.98701379 0.40750745 10 N 7.0000 -0.61998050 2.15260300 0.70853242 11 O 8.0000 -1.75526716 2.27177142 0.20148563 12 O 8.0000 -0.14748020 3.02188462 1.44147045 13 C 6.0000 -0.67201751 -0.02761631 -0.39423811 14 O 8.0000 -0.82490800 0.39900625 -1.76241236 15 H 1.0000 1.80383128 -2.44437120 -0.15733158 16 H 1.0000 3.13826102 -0.49763178 0.62898316 17 H 1.0000 3.04606014 1.46256574 1.41160459 18 H 1.0000 -1.67420163 -0.13607269 0.02547905 19 H 1.0000 -1.40972561 1.16216914 -1.70430991 Atomic Mass ----------- O 15.994910 N 14.003070 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 928.8944438491 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.4426542040 1.7790498842 0.2481115455 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 27 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 27 5s4p2d O 6-311++G(2d,2p) 11 27 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 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: 428 number of shells: 184 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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: 911 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 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.10405E-06 Largest S eigenvalue : 8.75477E-06 !! The overlap matrix has 5 vectors deemed linearly dependent with eigenvalues: 1.10D-06 1.82D-06 2.31D-06 7.52D-06 8.75D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Time after variat. SCF: 1337.9 Time prior to 1st pass: 1337.9 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62248746 Stack Space remaining (MW): 62.26 62256420 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -791.7670590207 -1.72D+03 3.22D-04 4.14D-04 1345.5 d= 0,ls=0.0,diis 2 -791.7671288766 -6.99D-05 2.27D-05 1.14D-05 1353.1 d= 0,ls=0.0,diis 3 -791.7671284138 4.63D-07 9.90D-06 2.02D-05 1360.7 Total DFT energy = -791.767128413815 One electron energy = -2944.364214175335 Coulomb energy = 1322.890738240535 Exchange-Corr. energy = -99.188096328122 Nuclear repulsion energy = 928.894443849107 Numeric. integr. density = 103.999998300719 Total iterative time = 22.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.913800D+01 MO Center= 2.2D+00, 1.8D+00, 1.3D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.551690 8 O s 191 0.469513 8 O s Vector 2 Occ=2.000000D+00 E=-1.907814D+01 MO Center= -1.8D+00, 2.3D+00, 2.0D-01, r^2= 1.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.551529 11 O s 272 0.469459 11 O s Vector 3 Occ=2.000000D+00 E=-1.907762D+01 MO Center= -1.5D-01, 3.0D+00, 1.4D+00, r^2= 1.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.551525 12 O s 299 0.469455 12 O s 257 -0.030307 10 N s Vector 4 Occ=2.000000D+00 E=-1.907658D+01 MO Center= -1.9D+00, -2.4D+00, -9.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.551671 3 O s 56 0.469582 3 O s 41 -0.026282 2 N s Vector 5 Occ=2.000000D+00 E=-1.907287D+01 MO Center= -1.4D-01, -3.6D+00, -7.8D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.551674 1 O s 2 0.469580 1 O s 41 -0.026451 2 N s Vector 6 Occ=2.000000D+00 E=-1.906456D+01 MO Center= -8.2D-01, 4.0D-01, -1.8D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 0.551693 14 O s 353 0.469536 14 O s Vector 7 Occ=2.000000D+00 E=-1.446682D+01 MO Center= -6.2D-01, 2.2D+00, 7.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 0.557912 10 N s 245 0.465538 10 N s Vector 8 Occ=2.000000D+00 E=-1.446259D+01 MO Center= -7.2D-01, -2.5D+00, -7.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.557911 2 N s 29 0.465540 2 N s Vector 9 Occ=2.000000D+00 E=-1.019175D+01 MO Center= 1.4D+00, 8.2D-01, 7.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.563376 7 C s 164 0.463073 7 C s 95 -0.028754 4 C s 149 0.025467 6 C s Vector 10 Occ=2.000000D+00 E=-1.015535D+01 MO Center= -6.7D-01, -2.8D-02, -3.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 0.563477 13 C s 326 0.462996 13 C s Vector 11 Occ=2.000000D+00 E=-1.012932D+01 MO Center= 9.1D-02, 9.9D-01, 4.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 0.563284 9 C s 218 0.463045 9 C s Vector 12 Occ=2.000000D+00 E=-1.012392D+01 MO Center= 4.5D-02, -1.3D+00, -3.6D-01, r^2= 6.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 0.557243 4 C s 83 0.458139 4 C s 109 0.082078 5 C s 110 0.067610 5 C s Vector 13 Occ=2.000000D+00 E=-1.012146D+01 MO Center= 1.3D+00, -1.5D+00, -6.2D-02, r^2= 6.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 0.557156 5 C s 110 0.458104 5 C s 82 -0.082218 4 C s 83 -0.067496 4 C s Vector 14 Occ=2.000000D+00 E=-1.010250D+01 MO Center= 2.1D+00, -3.9D-01, 4.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 0.563169 6 C s 137 0.463034 6 C s 149 0.028102 6 C s 95 -0.027416 4 C s Vector 15 Occ=2.000000D+00 E=-1.106528D+00 MO Center= -7.5D-01, 2.4D+00, 7.7D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.402430 10 N s 303 0.266888 12 O s 276 0.251180 11 O s 257 0.218822 10 N s 307 0.204665 12 O s 280 0.189280 11 O s 253 0.162767 10 N s 245 -0.144023 10 N s 311 -0.110211 12 O s 299 -0.095180 12 O s Vector 16 Occ=2.000000D+00 E=-1.103225D+00 MO Center= -8.8D-01, -2.7D+00, -7.7D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.403435 2 N s 60 0.266174 3 O s 6 0.254417 1 O s 41 0.214071 2 N s 64 0.199668 3 O s 10 0.194869 1 O s 37 0.155772 2 N s 29 -0.144270 2 N s 14 -0.102434 1 O s 68 -0.098733 3 O s Vector 17 Occ=2.000000D+00 E=-1.001551D+00 MO Center= 2.1D+00, 1.6D+00, 1.2D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 0.502439 8 O s 199 0.422371 8 O s 191 -0.176456 8 O s 168 0.173930 7 C s 190 -0.109650 8 O s 399 0.088483 17 H s 173 -0.086448 7 C px 226 -0.082609 9 C s 174 -0.078377 7 C py 197 -0.078767 8 O py Vector 18 Occ=2.000000D+00 E=-9.273956D-01 MO Center= -8.2D-01, 1.5D+00, 4.1D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 303 -0.292958 12 O s 276 0.279620 11 O s 357 0.259116 14 O s 307 -0.251591 12 O s 280 0.244700 11 O s 361 0.219022 14 O s 250 -0.117369 10 N px 330 0.108102 13 C s 299 0.102667 12 O s 272 -0.098319 11 O s Vector 19 Occ=2.000000D+00 E=-9.215174D-01 MO Center= -8.9D-01, -2.2D+00, -6.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.339813 1 O s 60 -0.331032 3 O s 10 0.296722 1 O s 64 -0.288509 3 O s 34 0.161322 2 N px 276 0.125660 11 O s 2 -0.119291 1 O s 303 -0.119826 12 O s 56 0.116031 3 O s 280 0.111271 11 O s Vector 20 Occ=2.000000D+00 E=-9.121254D-01 MO Center= -8.8D-01, 7.0D-01, -9.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 357 0.419256 14 O s 361 0.356606 14 O s 276 -0.194861 11 O s 280 -0.170276 11 O s 303 0.159959 12 O s 353 -0.147463 14 O s 307 0.142104 12 O s 330 0.140268 13 C s 60 -0.103574 3 O s 352 -0.091654 14 O s Vector 21 Occ=2.000000D+00 E=-7.693637D-01 MO Center= 5.4D-01, -2.9D-01, 4.2D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.216817 4 C s 114 0.210898 5 C s 95 0.200790 4 C s 222 0.197258 9 C s 141 0.175611 6 C s 149 -0.166060 6 C s 168 0.165527 7 C s 41 -0.162358 2 N s 91 0.150785 4 C s 226 0.146697 9 C s Vector 22 Occ=2.000000D+00 E=-7.177355D-01 MO Center= -1.2D-02, 1.4D-01, 1.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 222 0.265760 9 C s 257 -0.248187 10 N s 87 -0.215986 4 C s 41 0.174472 2 N s 114 -0.152894 5 C s 226 0.143505 9 C s 253 0.143919 10 N s 276 -0.126420 11 O s 280 -0.126565 11 O s 251 -0.123991 10 N py Vector 23 Occ=2.000000D+00 E=-6.785662D-01 MO Center= 6.8D-01, -4.8D-01, 9.0D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.280747 6 C s 87 -0.157705 4 C s 145 0.158230 6 C s 168 0.149343 7 C s 41 0.147984 2 N s 37 -0.135836 2 N s 114 0.132377 5 C s 33 -0.116346 2 N s 60 0.113259 3 O s 64 0.111080 3 O s Vector 24 Occ=2.000000D+00 E=-5.918623D-01 MO Center= 4.2D-01, 4.1D-01, 2.6D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 0.236908 5 C s 168 -0.205156 7 C s 249 0.199018 10 N s 253 0.192916 10 N s 330 -0.182801 13 C s 118 0.153122 5 C s 280 -0.143444 11 O s 276 -0.140153 11 O s 307 -0.135838 12 O s 303 -0.129722 12 O s Vector 25 Occ=2.000000D+00 E=-5.869379D-01 MO Center= 9.5D-02, -3.9D-01, -1.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.264105 13 C s 168 -0.202756 7 C s 33 -0.193334 2 N s 37 -0.194254 2 N s 334 0.155385 13 C s 10 0.146947 1 O s 172 -0.147212 7 C s 6 0.140291 1 O s 64 0.126788 3 O s 89 0.125657 4 C py Vector 26 Occ=2.000000D+00 E=-5.297242D-01 MO Center= 1.2D+00, -8.0D-02, 3.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.227718 6 C s 145 0.207184 6 C s 149 -0.204820 6 C s 95 0.197680 4 C s 114 -0.181506 5 C s 118 -0.150908 5 C s 196 0.139652 8 O px 33 0.122617 2 N s 170 -0.120648 7 C py 64 -0.116197 3 O s Vector 27 Occ=2.000000D+00 E=-4.700536D-01 MO Center= 6.5D-01, 7.1D-01, 4.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 0.187958 8 O px 222 0.166100 9 C s 226 0.156070 9 C s 249 -0.141645 10 N s 253 -0.141542 10 N s 280 0.132663 11 O s 307 0.131478 12 O s 10 -0.130417 1 O s 200 0.128489 8 O px 169 -0.127517 7 C px Vector 28 Occ=2.000000D+00 E=-4.567731D-01 MO Center= 2.9D-01, 7.1D-01, 4.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.202606 12 O s 303 0.170895 12 O s 249 -0.166148 10 N s 280 0.153549 11 O s 253 -0.143862 10 N s 276 0.129943 11 O s 87 -0.118258 4 C s 334 0.118769 13 C s 91 -0.117991 4 C s 196 -0.116788 8 O px Vector 29 Occ=2.000000D+00 E=-4.346187D-01 MO Center= -6.5D-01, -1.4D+00, -4.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.368555 6 C s 95 0.348125 4 C s 64 -0.235837 3 O s 10 -0.212700 1 O s 60 -0.199141 3 O s 6 -0.176929 1 O s 33 0.173562 2 N s 37 0.155922 2 N s 61 0.144601 3 O px 35 -0.131017 2 N py Vector 30 Occ=2.000000D+00 E=-4.140807D-01 MO Center= -3.2D-01, -3.0D-02, -1.5D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.129843 2 N pz 250 -0.119274 10 N px 252 0.109066 10 N pz 280 -0.108265 11 O s 10 -0.107214 1 O s 340 0.106285 13 C py 35 -0.103036 2 N py 333 0.099491 13 C pz 359 0.096173 14 O py 276 -0.093589 11 O s Vector 31 Occ=2.000000D+00 E=-4.043717D-01 MO Center= -7.9D-02, 1.1D+00, 4.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 0.227987 10 N pz 95 -0.176127 4 C s 149 0.153141 6 C s 307 -0.147777 12 O s 248 0.144723 10 N pz 256 0.131526 10 N pz 305 -0.127374 12 O py 169 -0.121730 7 C px 303 -0.120227 12 O s 10 0.106741 1 O s Vector 32 Occ=2.000000D+00 E=-4.024471D-01 MO Center= -4.4D-01, -3.9D-01, -3.3D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.217050 2 N pz 251 0.160643 10 N py 32 0.137516 2 N pz 40 0.132216 2 N pz 63 0.117825 3 O pz 306 -0.114311 12 O pz 252 -0.111685 10 N pz 9 0.106094 1 O pz 247 0.102154 10 N py 67 0.088439 3 O pz Vector 33 Occ=2.000000D+00 E=-3.937507D-01 MO Center= -3.6D-01, -1.5D-01, -8.2D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.183478 11 O s 250 0.167439 10 N px 276 0.140764 11 O s 87 0.132140 4 C s 149 -0.129600 6 C s 95 0.125926 4 C s 34 -0.116701 2 N px 64 -0.112233 3 O s 380 -0.112188 15 H s 332 -0.110346 13 C py Vector 34 Occ=2.000000D+00 E=-3.834906D-01 MO Center= -6.9D-01, -3.9D-01, -2.6D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.261356 6 C s 95 0.246749 4 C s 10 -0.190744 1 O s 280 0.169263 11 O s 307 -0.160535 12 O s 64 0.154670 3 O s 6 -0.144105 1 O s 8 0.132136 1 O py 231 0.130610 9 C px 61 -0.127542 3 O px Vector 35 Occ=2.000000D+00 E=-3.775848D-01 MO Center= -7.6D-01, 4.0D-01, -3.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.185421 12 O s 36 0.163006 2 N pz 359 -0.136329 14 O py 358 0.129424 14 O px 361 0.129893 14 O s 303 0.127709 12 O s 306 0.127293 12 O pz 251 -0.125854 10 N py 420 -0.122862 19 H s 333 -0.116665 13 C pz Vector 36 Occ=2.000000D+00 E=-3.656903D-01 MO Center= 3.3D-01, -1.1D+00, -1.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.199245 3 O s 149 0.185078 6 C s 95 -0.172557 4 C s 34 0.167621 2 N px 61 -0.167027 3 O px 199 0.155953 8 O s 116 0.147376 5 C py 197 0.140931 8 O py 60 0.136531 3 O s 380 -0.134313 15 H s Vector 37 Occ=2.000000D+00 E=-3.398103D-01 MO Center= 8.6D-01, 2.7D-02, 6.1D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 142 0.201829 6 C px 390 0.180584 16 H s 331 0.176960 13 C px 138 0.139657 6 C px 389 0.124038 16 H s 327 0.116343 13 C px 146 0.101428 6 C px 41 0.098853 2 N s 410 -0.098517 18 H s 170 0.097693 7 C py Vector 38 Occ=2.000000D+00 E=-3.256966D-01 MO Center= 1.0D+00, 6.4D-01, 4.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.188495 8 O pz 202 0.162815 8 O pz 149 0.158612 6 C s 95 -0.153611 4 C s 171 0.133884 7 C pz 194 0.125535 8 O pz 332 -0.124336 13 C py 197 -0.123604 8 O py 199 -0.101095 8 O s 201 -0.098257 8 O py Vector 39 Occ=2.000000D+00 E=-3.123671D-01 MO Center= 8.9D-01, 7.0D-01, 3.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.337478 6 C s 95 0.326212 4 C s 198 -0.209429 8 O pz 202 -0.184228 8 O pz 332 -0.142026 13 C py 171 -0.140884 7 C pz 194 -0.139772 8 O pz 196 0.129379 8 O px 233 0.124844 9 C pz 200 0.105444 8 O px Vector 40 Occ=2.000000D+00 E=-2.931904D-01 MO Center= 1.2D+00, 2.5D-01, 3.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 197 0.226514 8 O py 201 0.174722 8 O py 199 0.155517 8 O s 193 0.153314 8 O py 115 -0.152231 5 C px 88 0.117656 4 C px 143 0.111266 6 C py 149 0.109242 6 C s 111 -0.106407 5 C px 390 0.105848 16 H s Vector 41 Occ=2.000000D+00 E=-2.683951D-01 MO Center= 8.7D-01, 2.0D-01, -7.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.233874 6 C s 95 0.224570 4 C s 360 0.174382 14 O pz 197 -0.159888 8 O py 364 0.146859 14 O pz 170 0.141815 7 C py 199 -0.140701 8 O s 116 0.134498 5 C py 361 -0.133641 14 O s 201 -0.128396 8 O py Vector 42 Occ=2.000000D+00 E=-2.396469D-01 MO Center= -2.1D-01, -3.9D-03, -6.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 361 -0.210102 14 O s 95 0.201728 4 C s 149 -0.192902 6 C s 359 0.165581 14 O py 360 0.151324 14 O pz 357 -0.138842 14 O s 363 0.135797 14 O py 364 0.130671 14 O pz 420 0.127506 19 H s 355 0.114001 14 O py Vector 43 Occ=2.000000D+00 E=-2.150209D-01 MO Center= 1.0D+00, -5.0D-01, 5.5D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.211146 5 C pz 144 0.174418 6 C pz 198 -0.161268 8 O pz 121 0.154141 5 C pz 202 -0.148475 8 O pz 148 0.134142 6 C pz 113 0.132165 5 C pz 149 -0.123323 6 C s 90 0.121416 4 C pz 360 0.112757 14 O pz Vector 44 Occ=2.000000D+00 E=-1.846020D-01 MO Center= -8.7D-01, 1.8D+00, 3.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 0.376533 10 N s 278 0.261417 11 O py 282 0.246892 11 O py 274 0.179556 11 O py 305 0.167226 12 O py 284 -0.157469 11 O s 304 -0.155421 12 O px 308 -0.150875 12 O px 232 -0.146619 9 C py 309 0.143341 12 O py Vector 45 Occ=2.000000D+00 E=-1.813981D-01 MO Center= -9.0D-01, -1.9D+00, -6.5D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.318242 2 N s 62 -0.224723 3 O py 66 -0.214095 3 O py 8 -0.168023 1 O py 7 -0.166821 1 O px 11 -0.166738 1 O px 58 -0.154426 3 O py 12 -0.141201 1 O py 9 -0.129314 1 O pz 97 0.120705 4 C py Vector 46 Occ=2.000000D+00 E=-1.771266D-01 MO Center= -9.4D-01, 1.5D+00, 4.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.261230 4 C s 149 -0.255100 6 C s 279 -0.232416 11 O pz 283 -0.216315 11 O pz 306 0.212534 12 O pz 310 0.190213 12 O pz 275 -0.156612 11 O pz 302 0.142665 12 O pz 9 -0.131409 1 O pz 278 0.125035 11 O py Vector 47 Occ=2.000000D+00 E=-1.761935D-01 MO Center= -9.8D-01, -1.9D+00, -6.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 -0.265365 3 O pz 9 0.241783 1 O pz 67 -0.241501 3 O pz 13 0.221577 1 O pz 59 -0.178674 3 O pz 5 0.162339 1 O pz 41 0.136284 2 N s 257 -0.132044 10 N s 279 -0.121007 11 O pz 283 -0.114873 11 O pz Vector 48 Occ=2.000000D+00 E=-1.631733D-01 MO Center= -8.7D-01, -1.5D-01, -9.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 0.241861 14 O px 362 0.224495 14 O px 359 0.185231 14 O py 363 0.179286 14 O py 354 0.163534 14 O px 62 0.151245 3 O py 66 0.135518 3 O py 355 0.125048 14 O py 63 -0.111732 3 O pz 58 0.101940 3 O py Vector 49 Occ=2.000000D+00 E=-1.565739D-01 MO Center= -8.1D-01, 1.4D+00, 5.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 0.272450 12 O px 308 0.247094 12 O px 278 0.218607 11 O py 282 0.213163 11 O py 300 0.185858 12 O px 62 -0.168366 3 O py 66 -0.158634 3 O py 274 0.147706 11 O py 309 -0.134680 12 O py 305 -0.126992 12 O py Vector 50 Occ=2.000000D+00 E=-1.519876D-01 MO Center= -7.7D-01, -1.5D+00, -5.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.322275 6 C s 95 -0.292265 4 C s 7 0.259998 1 O px 11 0.240723 1 O px 62 -0.241552 3 O py 66 -0.229605 3 O py 3 0.177689 1 O px 58 -0.164058 3 O py 304 -0.144509 12 O px 308 -0.134919 12 O px Vector 51 Occ=2.000000D+00 E=-1.367824D-01 MO Center= 4.6D-01, 3.6D-01, 2.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 0.206059 9 C pz 198 -0.159341 8 O pz 202 -0.154293 8 O pz 171 0.151702 7 C pz 90 -0.148360 4 C pz 229 0.142138 9 C pz 175 0.133681 7 C pz 221 0.129873 9 C pz 117 -0.120231 5 C pz 94 -0.118402 4 C pz Vector 52 Occ=2.000000D+00 E=-7.864363D-02 MO Center= 3.8D-01, -3.3D-01, 4.4D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 148 -0.214123 6 C pz 94 0.206288 4 C pz 90 0.202775 4 C pz 144 -0.202918 6 C pz 95 0.166584 4 C s 225 0.161851 9 C pz 229 0.154083 9 C pz 149 -0.152467 6 C s 140 -0.129803 6 C pz 152 -0.129306 6 C pz Vector 53 Occ=0.000000D+00 E= 4.664237D-02 MO Center= 4.0D-02, -1.6D-01, 1.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.257447 5 C pz 175 -0.211702 7 C pz 40 -0.201525 2 N pz 121 0.198513 5 C pz 36 -0.180091 2 N pz 341 0.178206 13 C pz 98 -0.170955 4 C pz 117 0.169966 5 C pz 171 -0.169744 7 C pz 256 0.166762 10 N pz Vector 54 Occ=0.000000D+00 E= 8.071508D-02 MO Center= 4.3D+00, 4.3D-01, 1.3D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 3.936416 16 H s 150 -3.436963 6 C px 95 -3.209970 4 C s 231 -1.652046 9 C px 149 1.414208 6 C s 402 1.318418 17 H s 96 -1.131784 4 C px 230 -1.047440 9 C s 176 -0.988053 7 C s 257 -0.908241 10 N s Vector 55 Occ=0.000000D+00 E= 9.066980D-02 MO Center= -2.5D-01, -1.3D-01, -1.5D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.236173 6 C s 95 -0.882772 4 C s 340 -0.699014 13 C py 392 -0.632899 16 H s 422 0.480086 19 H s 152 0.462852 6 C pz 412 -0.443285 18 H s 177 -0.425007 7 C px 233 -0.382010 9 C pz 341 0.271648 13 C pz Vector 56 Occ=0.000000D+00 E= 1.101977D-01 MO Center= 3.6D+00, -1.3D+00, 6.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 4.013985 15 H s 392 3.521021 16 H s 124 3.121899 5 C py 149 -2.718354 6 C s 402 -2.493956 17 H s 150 -2.392886 6 C px 177 2.340193 7 C px 122 -1.616857 5 C s 340 1.525565 13 C py 178 1.221786 7 C py Vector 57 Occ=0.000000D+00 E= 1.258347D-01 MO Center= -1.6D+00, 7.2D-01, -7.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 3.912465 18 H s 95 -3.146481 4 C s 339 2.891437 13 C px 392 -2.905272 16 H s 149 2.299802 6 C s 422 2.086633 19 H s 340 -1.992255 13 C py 150 1.946020 6 C px 338 -1.940074 13 C s 382 1.419100 15 H s Vector 58 Occ=0.000000D+00 E= 1.377816D-01 MO Center= 1.4D+00, -4.8D-01, -1.9D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 6.492510 16 H s 382 -5.657222 15 H s 124 -4.126336 5 C py 150 -4.056990 6 C px 149 -2.965442 6 C s 123 2.417210 5 C px 422 2.122814 19 H s 340 -1.919330 13 C py 402 -1.913103 17 H s 412 -1.895387 18 H s Vector 59 Occ=0.000000D+00 E= 1.459553D-01 MO Center= 2.9D-01, -7.7D-01, 6.4D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 5.515745 15 H s 412 -5.190873 18 H s 392 -4.741563 16 H s 339 -3.982968 13 C px 124 3.682082 5 C py 150 3.127911 6 C px 341 2.134524 13 C pz 123 -2.108770 5 C px 402 2.057292 17 H s 177 -1.968223 7 C px Vector 60 Occ=0.000000D+00 E= 1.671920D-01 MO Center= 3.1D-01, 7.3D-01, 4.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.107148 10 N s 231 6.029565 9 C px 150 5.169831 6 C px 392 -4.146782 16 H s 149 -3.691604 6 C s 41 3.353636 2 N s 177 -3.277566 7 C px 338 -3.274686 13 C s 412 3.140486 18 H s 96 2.942300 4 C px Vector 61 Occ=0.000000D+00 E= 1.709157D-01 MO Center= 6.4D-01, -5.5D-01, 9.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.448512 2 N s 97 2.197438 4 C py 95 -1.572617 4 C s 98 -1.347060 4 C pz 125 1.233162 5 C pz 340 -0.981716 13 C py 341 0.963187 13 C pz 412 -0.964536 18 H s 382 0.926937 15 H s 177 -0.880927 7 C px Vector 62 Occ=0.000000D+00 E= 1.754230D-01 MO Center= 9.0D-01, -2.2D-01, -5.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.228290 4 C py 41 3.052648 2 N s 232 2.824166 9 C py 340 -2.624324 13 C py 422 1.423058 19 H s 14 -1.306470 1 O s 341 1.290430 13 C pz 42 1.259253 2 N px 177 -1.121773 7 C px 233 -1.099054 9 C pz Vector 63 Occ=0.000000D+00 E= 1.799648D-01 MO Center= 9.0D-01, 2.8D-01, 6.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.472531 6 C s 232 -4.382076 9 C py 41 -4.003988 2 N s 97 -3.178843 4 C py 257 2.308698 10 N s 338 1.968768 13 C s 233 -1.884607 9 C pz 402 -1.774917 17 H s 203 -1.742403 8 O s 178 1.626031 7 C py Vector 64 Occ=0.000000D+00 E= 1.840979D-01 MO Center= 3.0D+00, -1.1D-02, 6.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.753745 4 C s 149 -19.499607 6 C s 150 11.045391 6 C px 392 -8.092904 16 H s 231 7.955299 9 C px 97 7.760487 4 C py 96 6.286625 4 C px 41 5.260294 2 N s 177 5.139863 7 C px 340 4.577857 13 C py Vector 65 Occ=0.000000D+00 E= 2.003507D-01 MO Center= 1.1D+00, -9.1D-01, -8.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.558019 2 N s 125 1.561298 5 C pz 150 -1.504874 6 C px 177 1.471196 7 C px 341 -1.474685 13 C pz 392 1.395693 16 H s 149 -1.188144 6 C s 152 -1.120612 6 C pz 98 1.104913 4 C pz 412 1.064952 18 H s Vector 66 Occ=0.000000D+00 E= 2.063517D-01 MO Center= 6.8D-01, -2.1D-01, 1.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 5.362397 9 C py 95 5.061112 4 C s 257 -4.999364 10 N s 149 -4.539995 6 C s 178 -3.330483 7 C py 341 2.392366 13 C pz 179 -2.220951 7 C pz 412 -2.062274 18 H s 14 -1.667315 1 O s 365 1.654927 14 O s Vector 67 Occ=0.000000D+00 E= 2.104340D-01 MO Center= 2.0D+00, -9.1D-01, 2.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.490664 6 C s 150 6.187166 6 C px 392 -6.169352 16 H s 177 -5.899055 7 C px 382 -4.910047 15 H s 124 -4.480300 5 C py 340 -3.650338 13 C py 95 -3.382345 4 C s 338 2.931530 13 C s 122 2.723568 5 C s Vector 68 Occ=0.000000D+00 E= 2.130733D-01 MO Center= 9.3D-01, 1.1D+00, 3.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 231 -2.965922 9 C px 149 2.944360 6 C s 179 2.504545 7 C pz 178 -2.059763 7 C py 340 1.885050 13 C py 95 -1.731046 4 C s 233 -1.649518 9 C pz 152 -1.610125 6 C pz 177 -1.606989 7 C px 311 -1.604978 12 O s Vector 69 Occ=0.000000D+00 E= 2.186071D-01 MO Center= 7.7D-01, -1.1D-01, 5.3D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.125777 4 C s 149 -18.730087 6 C s 178 -9.601029 7 C py 257 -6.077932 10 N s 41 -5.583729 2 N s 340 5.603009 13 C py 230 5.499347 9 C s 123 4.575691 5 C px 232 4.526902 9 C py 150 4.294740 6 C px Vector 70 Occ=0.000000D+00 E= 2.320861D-01 MO Center= -8.2D-01, 4.8D-01, -2.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.317730 4 C s 339 -6.919965 13 C px 149 -5.741443 6 C s 340 5.508040 13 C py 412 -4.378719 18 H s 233 -3.118606 9 C pz 341 2.596930 13 C pz 230 2.434096 9 C s 422 -2.443769 19 H s 178 -2.363799 7 C py Vector 71 Occ=0.000000D+00 E= 2.328223D-01 MO Center= 5.2D-01, -4.0D-01, -5.6D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.824999 6 C s 233 -5.040913 9 C pz 95 -4.887192 4 C s 179 4.774126 7 C pz 232 -4.259341 9 C py 257 4.244792 10 N s 178 4.215847 7 C py 123 -3.130230 5 C px 97 -2.934536 4 C py 339 -2.884053 13 C px Vector 72 Occ=0.000000D+00 E= 2.419920D-01 MO Center= -3.5D-01, 5.3D-01, -1.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.344110 10 N s 339 -6.518623 13 C px 412 -6.263766 18 H s 232 -5.764086 9 C py 149 3.651778 6 C s 233 3.348566 9 C pz 178 3.163760 7 C py 179 -2.943535 7 C pz 284 -2.721452 11 O s 95 -2.706803 4 C s Vector 73 Occ=0.000000D+00 E= 2.432619D-01 MO Center= -4.3D-01, -1.9D-01, 2.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.142618 10 N s 232 -8.842832 9 C py 97 -7.627464 4 C py 95 -7.131831 4 C s 149 6.554379 6 C s 41 -5.767547 2 N s 123 -5.617178 5 C px 178 5.620459 7 C py 412 5.364159 18 H s 124 5.014763 5 C py Vector 74 Occ=0.000000D+00 E= 2.494001D-01 MO Center= 1.3D+00, -7.4D-01, 1.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -40.313255 6 C s 95 37.668080 4 C s 177 12.987048 7 C px 123 10.757035 5 C px 178 -10.471957 7 C py 231 9.434515 9 C px 340 8.002458 13 C py 41 -6.159798 2 N s 230 6.083581 9 C s 257 5.812364 10 N s Vector 75 Occ=0.000000D+00 E= 2.526584D-01 MO Center= 9.1D-01, -7.7D-01, 1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.843772 4 C s 124 9.247701 5 C py 41 -9.124954 2 N s 149 -8.280856 6 C s 340 6.857049 13 C py 382 6.849580 15 H s 151 -5.507057 6 C py 150 4.946094 6 C px 392 -3.951380 16 H s 97 -3.815613 4 C py Vector 76 Occ=0.000000D+00 E= 2.584991D-01 MO Center= -8.6D-02, -2.3D-03, 1.6D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -20.455017 6 C s 95 19.329482 4 C s 340 6.650263 13 C py 231 6.457988 9 C px 311 4.981725 12 O s 341 4.941423 13 C pz 177 4.709305 7 C px 98 -4.272361 4 C pz 123 4.168579 5 C px 233 3.938350 9 C pz Vector 77 Occ=0.000000D+00 E= 2.666471D-01 MO Center= 4.3D-01, -6.4D-01, -3.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 18.265397 4 C s 149 -17.474416 6 C s 232 11.620912 9 C py 231 10.763912 9 C px 150 9.979347 6 C px 178 -9.935078 7 C py 392 -7.938530 16 H s 382 6.947898 15 H s 233 6.708966 9 C pz 339 -6.263238 13 C px Vector 78 Occ=0.000000D+00 E= 2.686446D-01 MO Center= -5.7D-01, -4.2D-01, -3.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -19.425385 6 C s 95 18.020680 4 C s 340 8.283027 13 C py 341 -7.758684 13 C pz 233 7.605035 9 C pz 98 6.764966 4 C pz 177 5.948695 7 C px 41 5.356662 2 N s 124 5.137472 5 C py 178 -4.446253 7 C py Vector 79 Occ=0.000000D+00 E= 2.702558D-01 MO Center= 1.6D+00, -9.6D-01, -3.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.567824 4 C s 149 -8.911874 6 C s 125 7.645307 5 C pz 98 -7.095420 4 C pz 179 5.866962 7 C pz 152 -5.762042 6 C pz 341 5.497328 13 C pz 233 -4.643168 9 C pz 178 -4.258175 7 C py 232 4.018607 9 C py Vector 80 Occ=0.000000D+00 E= 2.816866D-01 MO Center= 5.7D-01, -1.6D-01, 3.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -11.274082 6 C s 177 10.898920 7 C px 95 10.654271 4 C s 123 6.912756 5 C px 150 -6.840931 6 C px 96 -5.937340 4 C px 124 4.522186 5 C py 258 4.236446 10 N px 231 -3.903023 9 C px 42 3.545347 2 N px Vector 81 Occ=0.000000D+00 E= 2.887445D-01 MO Center= 1.1D+00, -2.7D-02, 5.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.226044 6 C s 392 -6.688387 16 H s 150 6.613256 6 C px 177 -6.523735 7 C px 41 6.156404 2 N s 95 -5.369683 4 C s 14 -3.923863 1 O s 284 3.517693 11 O s 203 3.315130 8 O s 311 -3.274042 12 O s Vector 82 Occ=0.000000D+00 E= 3.018023D-01 MO Center= -1.1D+00, -4.8D-01, -4.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 11.930527 13 C py 42 -10.552557 2 N px 68 -9.656204 3 O s 257 -9.006498 10 N s 284 7.699312 11 O s 14 6.746243 1 O s 258 6.517243 10 N px 96 6.412374 4 C px 41 5.654127 2 N s 341 5.665696 13 C pz Vector 83 Occ=0.000000D+00 E= 3.063958D-01 MO Center= -4.6D-01, 1.6D-01, 3.1D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -77.201300 6 C s 95 73.297508 4 C s 178 -24.300401 7 C py 231 21.454655 9 C px 177 18.290438 7 C px 232 15.862922 9 C py 340 15.340624 13 C py 123 14.904046 5 C px 230 12.484250 9 C s 233 11.461081 9 C pz Vector 84 Occ=0.000000D+00 E= 3.167140D-01 MO Center= 6.1D-01, 3.3D-01, 2.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.064026 10 N s 232 -7.351473 9 C py 311 -5.629743 12 O s 124 -3.298782 5 C py 233 -3.304752 9 C pz 150 2.992981 6 C px 259 2.940789 10 N py 341 2.823059 13 C pz 392 -2.600443 16 H s 260 2.392139 10 N pz Vector 85 Occ=0.000000D+00 E= 3.225765D-01 MO Center= 2.2D-01, -3.0D-02, -2.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 26.010959 6 C s 95 -19.780562 4 C s 231 -13.559594 9 C px 41 -10.311768 2 N s 257 -9.596416 10 N s 97 -8.321552 4 C py 96 -7.025529 4 C px 150 -6.195648 6 C px 340 -5.321483 13 C py 338 4.489753 13 C s Vector 86 Occ=0.000000D+00 E= 3.283531D-01 MO Center= 2.8D-01, -9.6D-01, -3.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 13.928412 2 N s 97 12.965000 4 C py 232 8.217564 9 C py 340 -7.925179 13 C py 14 -6.652896 1 O s 257 -5.908456 10 N s 124 -5.561000 5 C py 43 -5.183951 2 N py 231 -4.063764 9 C px 98 3.616204 4 C pz Vector 87 Occ=0.000000D+00 E= 3.295247D-01 MO Center= -5.1D-02, -3.7D-01, 4.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.652729 4 C s 149 -11.043809 6 C s 41 -7.987159 2 N s 257 -7.415208 10 N s 150 5.799386 6 C px 230 4.887822 9 C s 232 4.832976 9 C py 178 -4.628196 7 C py 340 4.601956 13 C py 392 -4.193565 16 H s Vector 88 Occ=0.000000D+00 E= 3.405752D-01 MO Center= 1.3D-01, 1.2D-01, -2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 14.034956 6 C s 97 -13.444856 4 C py 257 13.460835 10 N s 95 -12.869518 4 C s 41 -12.713563 2 N s 232 -12.739538 9 C py 311 -6.038681 12 O s 233 -5.840695 9 C pz 96 -5.445224 4 C px 14 4.554789 1 O s Vector 89 Occ=0.000000D+00 E= 3.492105D-01 MO Center= -1.9D-01, -5.4D-01, -7.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 6.399473 6 C px 231 5.466484 9 C px 149 -4.749769 6 C s 95 4.196459 4 C s 124 -4.011856 5 C py 258 -3.380063 10 N px 392 -3.358434 16 H s 257 3.273136 10 N s 96 3.188339 4 C px 284 -3.049252 11 O s Vector 90 Occ=0.000000D+00 E= 3.547471D-01 MO Center= -3.3D-01, -7.7D-02, -5.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.582833 10 N s 340 -4.784479 13 C py 95 -3.996445 4 C s 149 3.695527 6 C s 41 -3.007481 2 N s 98 -1.899306 4 C pz 232 -1.573231 9 C py 43 -1.478275 2 N py 124 -1.459389 5 C py 150 1.422533 6 C px Vector 91 Occ=0.000000D+00 E= 3.612702D-01 MO Center= 1.9D-01, 2.5D-01, -5.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 26.506821 4 C s 149 -24.761771 6 C s 340 10.745842 13 C py 150 10.206630 6 C px 96 7.654944 4 C px 97 7.040436 4 C py 42 -6.883642 2 N px 231 6.866274 9 C px 178 -5.883667 7 C py 68 -5.569032 3 O s Vector 92 Occ=0.000000D+00 E= 3.657892D-01 MO Center= -4.5D-01, 1.3D-01, -3.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.822008 2 N s 232 8.631121 9 C py 98 6.719327 4 C pz 149 -6.616696 6 C s 95 6.509249 4 C s 97 6.275622 4 C py 178 -5.027103 7 C py 257 -4.895485 10 N s 259 -4.379649 10 N py 150 3.921463 6 C px Vector 93 Occ=0.000000D+00 E= 3.725486D-01 MO Center= 9.8D-02, 8.3D-01, 5.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 14.436786 10 N s 232 -6.838032 9 C py 284 -5.756390 11 O s 41 5.480669 2 N s 231 5.360485 9 C px 178 4.726181 7 C py 179 3.930076 7 C pz 258 -3.757245 10 N px 233 -3.484388 9 C pz 172 -3.017029 7 C s Vector 94 Occ=0.000000D+00 E= 3.785531D-01 MO Center= 1.1D-01, 1.9D-01, -1.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 26.789010 6 C s 95 -22.012787 4 C s 177 -12.639105 7 C px 340 -9.696354 13 C py 178 7.844567 7 C py 257 -7.650279 10 N s 123 -6.959669 5 C px 258 -5.044628 10 N px 311 4.649048 12 O s 150 4.292634 6 C px Vector 95 Occ=0.000000D+00 E= 3.848974D-01 MO Center= 1.8D-01, 6.4D-01, 1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.887254 4 C s 149 -9.344864 6 C s 340 5.041499 13 C py 177 4.063378 7 C px 41 -3.694830 2 N s 150 3.450337 6 C px 311 -2.555114 12 O s 260 2.258912 10 N pz 98 2.214173 4 C pz 172 2.105395 7 C s Vector 96 Occ=0.000000D+00 E= 3.887198D-01 MO Center= 1.5D-01, 7.2D-01, 2.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 7.896310 13 C py 95 7.549777 4 C s 149 -5.526417 6 C s 177 4.942119 7 C px 232 -4.210628 9 C py 341 -3.870120 13 C pz 150 2.894517 6 C px 233 2.902328 9 C pz 231 -2.713656 9 C px 339 2.656644 13 C px Vector 97 Occ=0.000000D+00 E= 3.943906D-01 MO Center= 5.2D-01, -1.1D-01, 3.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.471038 4 C s 340 5.450435 13 C py 149 -5.304762 6 C s 41 4.616333 2 N s 124 4.357295 5 C py 382 3.627886 15 H s 178 -3.305938 7 C py 150 3.247480 6 C px 179 -2.978081 7 C pz 258 2.758308 10 N px Vector 98 Occ=0.000000D+00 E= 3.993512D-01 MO Center= 4.2D-01, -5.1D-01, 3.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.170906 6 C s 124 5.436425 5 C py 150 4.947465 6 C px 382 4.907692 15 H s 123 -4.751788 5 C px 392 -3.830351 16 H s 179 3.364512 7 C pz 177 -3.257080 7 C px 95 -3.160658 4 C s 381 2.684351 15 H s Vector 99 Occ=0.000000D+00 E= 4.045052D-01 MO Center= 2.1D-01, 3.1D-01, 3.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 15.640110 6 C s 95 -13.560601 4 C s 257 -10.899010 10 N s 97 -6.944101 4 C py 177 -6.411769 7 C px 98 -5.394170 4 C pz 150 -5.304469 6 C px 231 -4.985511 9 C px 233 -4.389455 9 C pz 96 -4.126504 4 C px Vector 100 Occ=0.000000D+00 E= 4.098405D-01 MO Center= 3.1D-01, -3.2D-01, 1.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.454173 4 C s 340 12.319070 13 C py 149 -11.989601 6 C s 124 7.186467 5 C py 177 6.934933 7 C px 151 -6.693523 6 C py 232 -6.417537 9 C py 150 6.178773 6 C px 41 -5.734853 2 N s 97 -4.764767 4 C py Vector 101 Occ=0.000000D+00 E= 4.147317D-01 MO Center= -1.6D-02, 5.8D-01, 1.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -8.778568 6 C s 95 8.626506 4 C s 339 -6.244335 13 C px 150 -4.837633 6 C px 412 -4.207477 18 H s 340 3.987737 13 C py 177 3.522118 7 C px 257 -3.501636 10 N s 392 3.357308 16 H s 124 3.194076 5 C py Vector 102 Occ=0.000000D+00 E= 4.184473D-01 MO Center= 1.2D-01, -8.3D-01, -1.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 10.812974 6 C px 231 10.633128 9 C px 149 -8.865423 6 C s 95 7.051445 4 C s 392 -6.288570 16 H s 257 5.976055 10 N s 124 5.766796 5 C py 338 -5.573936 13 C s 382 4.631732 15 H s 96 4.310490 4 C px Vector 103 Occ=0.000000D+00 E= 4.264933D-01 MO Center= -9.0D-03, -2.8D-03, 1.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 59.615438 4 C s 149 -57.099272 6 C s 178 -20.544915 7 C py 232 19.135119 9 C py 41 -18.709897 2 N s 231 14.508012 9 C px 177 14.181578 7 C px 230 12.696549 9 C s 123 8.904505 5 C px 97 8.161005 4 C py Vector 104 Occ=0.000000D+00 E= 4.319031D-01 MO Center= -8.5D-02, -4.9D-01, -3.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 11.226273 2 N px 123 8.454325 5 C px 68 7.763642 3 O s 96 -7.537660 4 C px 43 -6.950276 2 N py 14 -6.859485 1 O s 340 -5.271615 13 C py 178 -5.218356 7 C py 232 4.804754 9 C py 149 -4.755739 6 C s Vector 105 Occ=0.000000D+00 E= 4.338036D-01 MO Center= -3.0D-01, 1.0D+00, 4.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -25.432388 6 C s 95 25.131218 4 C s 231 13.560484 9 C px 258 -10.113816 10 N px 233 9.806452 9 C pz 150 9.016621 6 C px 260 -8.305289 10 N pz 178 -7.942735 7 C py 311 7.652804 12 O s 230 6.683136 9 C s Vector 106 Occ=0.000000D+00 E= 4.412517D-01 MO Center= 1.5D-01, -7.9D-01, -2.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 31.939140 6 C s 95 -27.542161 4 C s 177 -12.993149 7 C px 123 -10.937441 5 C px 178 8.990304 7 C py 150 7.592313 6 C px 233 -7.151289 9 C pz 340 -7.168457 13 C py 392 -6.174775 16 H s 231 -5.252319 9 C px Vector 107 Occ=0.000000D+00 E= 4.441146D-01 MO Center= 1.5D-01, -3.7D-01, -2.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 203 -7.192161 8 O s 98 6.724293 4 C pz 177 6.715569 7 C px 149 -6.043478 6 C s 150 -5.446937 6 C px 44 -5.210856 2 N pz 259 -4.694548 10 N py 95 4.444752 4 C s 392 3.756601 16 H s 340 3.680830 13 C py Vector 108 Occ=0.000000D+00 E= 4.473220D-01 MO Center= 2.6D-02, -4.3D-01, -2.4D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.873200 6 C s 95 4.798231 4 C s 177 4.016070 7 C px 124 3.894813 5 C py 232 3.908830 9 C py 382 3.739645 15 H s 179 3.504050 7 C pz 98 -3.139365 4 C pz 233 -2.873423 9 C pz 259 -2.778449 10 N py Vector 109 Occ=0.000000D+00 E= 4.556382D-01 MO Center= -3.2D-01, 2.5D-01, -2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.470034 6 C s 95 -9.147539 4 C s 340 7.175848 13 C py 233 -6.529845 9 C pz 232 -6.446543 9 C py 97 -6.384599 4 C py 257 -4.977265 10 N s 178 4.402220 7 C py 177 -4.046530 7 C px 203 3.999117 8 O s Vector 110 Occ=0.000000D+00 E= 4.585015D-01 MO Center= 2.3D-01, -9.7D-02, 4.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 18.161089 6 C s 95 -13.499239 4 C s 124 -9.623785 5 C py 203 -8.575542 8 O s 233 -7.459413 9 C pz 340 -7.420582 13 C py 177 -6.562307 7 C px 178 5.658545 7 C py 382 -5.417738 15 H s 338 5.148803 13 C s Vector 111 Occ=0.000000D+00 E= 4.688506D-01 MO Center= -4.8D-01, 4.4D-01, -4.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 9.179138 13 C px 231 -7.622504 9 C px 179 6.019198 7 C pz 177 5.019511 7 C px 43 -4.313259 2 N py 68 4.191745 3 O s 259 -4.203871 10 N py 412 4.205064 18 H s 233 -4.094535 9 C pz 258 4.114724 10 N px Vector 112 Occ=0.000000D+00 E= 4.739650D-01 MO Center= -8.3D-02, -5.0D-02, 1.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 11.434279 4 C s 149 -10.573326 6 C s 258 -6.872640 10 N px 150 6.710093 6 C px 42 -6.535715 2 N px 96 6.357550 4 C px 231 5.502015 9 C px 98 5.411069 4 C pz 123 -5.363219 5 C px 151 -5.362482 6 C py Vector 113 Occ=0.000000D+00 E= 4.799020D-01 MO Center= -3.3D-01, 4.0D-01, 3.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 9.690942 9 C py 259 -8.371592 10 N py 340 -5.659981 13 C py 338 -4.851949 13 C s 177 -4.508678 7 C px 311 4.348373 12 O s 95 -4.214002 4 C s 43 3.945140 2 N py 339 -3.739174 13 C px 233 3.679285 9 C pz Vector 114 Occ=0.000000D+00 E= 4.851705D-01 MO Center= -6.0D-01, 9.6D-02, -3.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -60.103522 6 C s 95 56.339398 4 C s 231 25.421879 9 C px 178 -16.898642 7 C py 340 16.466066 13 C py 150 12.116981 6 C px 338 -9.398801 13 C s 177 9.157422 7 C px 96 8.777318 4 C px 232 8.753262 9 C py Vector 115 Occ=0.000000D+00 E= 4.862391D-01 MO Center= 4.6D-01, 1.2D+00, 4.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 178 8.719361 7 C py 203 -7.086596 8 O s 232 -5.933874 9 C py 124 4.698941 5 C py 123 -3.998890 5 C px 42 -3.721103 2 N px 257 3.699710 10 N s 96 3.488643 4 C px 230 -3.235618 9 C s 284 -3.231650 11 O s Vector 116 Occ=0.000000D+00 E= 4.940137D-01 MO Center= -1.3D-01, 1.2D-02, -2.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.086942 6 C s 95 -8.310012 4 C s 203 6.566600 8 O s 124 -4.527938 5 C py 401 -4.420976 17 H s 42 -4.190094 2 N px 341 -4.185410 13 C pz 177 -4.159713 7 C px 340 -4.115443 13 C py 98 3.923375 4 C pz Vector 117 Occ=0.000000D+00 E= 5.057537D-01 MO Center= -2.5D-01, -3.1D-01, -6.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.618685 2 N py 95 5.805313 4 C s 149 -5.666283 6 C s 340 5.671231 13 C py 421 -5.623693 19 H s 14 5.442885 1 O s 260 4.574001 10 N pz 365 3.997502 14 O s 97 -3.416910 4 C py 401 -3.334586 17 H s Vector 118 Occ=0.000000D+00 E= 5.118450D-01 MO Center= -3.7D-01, -7.4D-01, -5.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -27.661910 6 C s 95 26.646429 4 C s 177 11.079973 7 C px 232 10.632253 9 C py 97 10.550636 4 C py 43 -8.874617 2 N py 178 -6.804966 7 C py 14 -6.137551 1 O s 233 5.699633 9 C pz 123 5.555419 5 C px Vector 119 Occ=0.000000D+00 E= 5.171167D-01 MO Center= 1.1D-01, 1.6D-02, -7.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 11.114125 4 C s 340 10.967472 13 C py 149 -7.890765 6 C s 177 6.406849 7 C px 97 -6.188298 4 C py 41 -6.071005 2 N s 203 -5.644827 8 O s 96 -5.407955 4 C px 124 5.381595 5 C py 68 4.911494 3 O s Vector 120 Occ=0.000000D+00 E= 5.331512D-01 MO Center= 2.9D-01, 1.2D+00, 8.6D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 27.134985 4 C s 149 -24.169175 6 C s 257 -15.833400 10 N s 232 15.747826 9 C py 178 -10.986918 7 C py 259 -8.640151 10 N py 233 8.150713 9 C pz 311 7.695243 12 O s 230 7.132797 9 C s 150 6.740646 6 C px Vector 121 Occ=0.000000D+00 E= 5.433871D-01 MO Center= 1.9D-01, 1.4D-01, 3.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 18.015909 4 C s 149 -17.886540 6 C s 257 -11.814513 10 N s 41 8.163302 2 N s 340 7.668318 13 C py 284 6.446063 11 O s 178 -6.144006 7 C py 232 6.069328 9 C py 68 -5.891557 3 O s 258 5.383371 10 N px Vector 122 Occ=0.000000D+00 E= 5.464183D-01 MO Center= -2.8D-01, -7.8D-01, -8.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -41.452576 6 C s 95 39.213363 4 C s 231 11.919190 9 C px 177 11.410832 7 C px 178 -11.427107 7 C py 232 9.980392 9 C py 341 8.310982 13 C pz 365 7.578561 14 O s 233 7.252777 9 C pz 123 7.149205 5 C px Vector 123 Occ=0.000000D+00 E= 5.546471D-01 MO Center= -6.8D-01, -3.7D-01, -2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 22.181413 2 N s 95 -10.944310 4 C s 14 -9.388479 1 O s 149 9.194520 6 C s 257 9.176101 10 N s 68 -8.643343 3 O s 284 -6.410471 11 O s 311 -4.787119 12 O s 341 -4.224071 13 C pz 232 -3.856934 9 C py Vector 124 Occ=0.000000D+00 E= 5.581763D-01 MO Center= -1.1D+00, -4.5D-02, -4.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 17.475034 10 N s 41 14.013290 2 N s 232 -10.843653 9 C py 95 -8.954696 4 C s 178 7.902579 7 C py 339 7.057401 13 C px 284 -6.856928 11 O s 97 6.729352 4 C py 68 -6.084066 3 O s 149 5.682285 6 C s Vector 125 Occ=0.000000D+00 E= 5.732631D-01 MO Center= -4.0D-01, 1.1D+00, -6.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 -15.540350 14 O s 149 14.322818 6 C s 257 -12.591399 10 N s 95 -11.346499 4 C s 231 -8.924529 9 C px 421 8.179150 19 H s 258 6.121833 10 N px 284 6.035957 11 O s 338 5.139481 13 C s 341 -5.044532 13 C pz Vector 126 Occ=0.000000D+00 E= 5.805701D-01 MO Center= -3.6D-01, 3.3D-01, -4.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 28.107383 10 N s 41 -17.610343 2 N s 232 -13.663150 9 C py 284 -12.000917 11 O s 311 -11.189683 12 O s 14 10.038559 1 O s 97 -9.641250 4 C py 259 5.951477 10 N py 43 5.224402 2 N py 421 4.343926 19 H s Vector 127 Occ=0.000000D+00 E= 5.995584D-01 MO Center= 3.3D-01, -2.5D-01, 1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -38.122663 6 C s 95 35.691946 4 C s 41 -16.930351 2 N s 178 -11.944232 7 C py 232 10.685775 9 C py 231 10.546603 9 C px 68 8.467397 3 O s 177 8.178664 7 C px 311 7.466890 12 O s 230 7.066424 9 C s Vector 128 Occ=0.000000D+00 E= 6.212980D-01 MO Center= 1.1D+00, -1.8D-01, 1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.244606 6 C s 95 -8.488398 4 C s 284 7.340051 11 O s 311 -5.456009 12 O s 14 5.110721 1 O s 68 -4.975531 3 O s 43 4.848670 2 N py 232 -4.819996 9 C py 97 -4.554990 4 C py 259 4.386998 10 N py Vector 129 Occ=0.000000D+00 E= 6.380863D-01 MO Center= 5.6D-01, -2.7D-01, 3.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -12.134320 12 O s 68 11.811057 3 O s 149 -10.830082 6 C s 42 9.769271 2 N px 257 9.046529 10 N s 258 7.989885 10 N px 95 7.747223 4 C s 177 7.760578 7 C px 14 -7.616274 1 O s 150 -6.736669 6 C px Vector 130 Occ=0.000000D+00 E= 6.443768D-01 MO Center= 6.7D-01, 4.0D-01, 3.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 14.114128 12 O s 284 -10.556952 11 O s 68 -8.718667 3 O s 41 7.951160 2 N s 258 -7.793377 10 N px 260 -6.948264 10 N pz 259 -5.771703 10 N py 97 5.579486 4 C py 340 -5.409844 13 C py 42 -4.487108 2 N px Vector 131 Occ=0.000000D+00 E= 6.481489D-01 MO Center= 5.7D-01, -6.1D-01, 1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 10.086907 6 C px 68 10.011967 3 O s 14 -7.612015 1 O s 42 7.479972 2 N px 43 -7.056122 2 N py 258 -6.670483 10 N px 340 -6.559598 13 C py 392 -6.496619 16 H s 311 6.160239 12 O s 95 6.112543 4 C s Vector 132 Occ=0.000000D+00 E= 6.634435D-01 MO Center= 5.3D-01, 2.4D-01, -2.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 7.093892 13 C py 257 5.581188 10 N s 95 5.489225 4 C s 149 -5.369308 6 C s 150 5.048516 6 C px 311 -4.983415 12 O s 68 -4.651232 3 O s 42 -4.572998 2 N px 41 3.958837 2 N s 96 3.298151 4 C px Vector 133 Occ=0.000000D+00 E= 6.762743D-01 MO Center= 5.8D-01, -8.0D-02, 8.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 8.656084 11 O s 340 -6.359936 13 C py 257 -6.076022 10 N s 97 5.497247 4 C py 232 5.247309 9 C py 14 -4.879820 1 O s 43 -4.377530 2 N py 150 4.105591 6 C px 68 3.587235 3 O s 178 -3.585649 7 C py Vector 134 Occ=0.000000D+00 E= 6.830688D-01 MO Center= -9.0D-02, -8.2D-02, 2.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -24.130408 6 C s 95 23.410389 4 C s 14 14.124454 1 O s 311 -13.727161 12 O s 68 -13.066722 3 O s 284 12.329530 11 O s 340 11.860455 13 C py 42 -11.340298 2 N px 258 9.550879 10 N px 178 -8.559624 7 C py Vector 135 Occ=0.000000D+00 E= 6.878527D-01 MO Center= 5.0D-01, -5.3D-01, -1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 15.795114 6 C s 95 -14.038704 4 C s 14 13.074454 1 O s 68 -10.449658 3 O s 42 -8.812099 2 N px 43 7.914408 2 N py 178 6.852132 7 C py 123 -5.962275 5 C px 232 -5.781313 9 C py 177 -5.295212 7 C px Vector 136 Occ=0.000000D+00 E= 6.960731D-01 MO Center= 3.9D-01, -6.2D-01, -5.0D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -21.204231 6 C s 95 19.314109 4 C s 14 -8.083485 1 O s 97 8.045439 4 C py 178 -6.215622 7 C py 123 5.855992 5 C px 232 5.749147 9 C py 177 5.712848 7 C px 41 5.679344 2 N s 421 -4.828701 19 H s Vector 137 Occ=0.000000D+00 E= 7.000216D-01 MO Center= 1.1D+00, -5.9D-01, 1.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.249619 6 C s 95 -10.128765 4 C s 41 -9.011405 2 N s 97 -6.732914 4 C py 232 -6.663729 9 C py 14 4.925216 1 O s 98 -4.318470 4 C pz 257 4.268709 10 N s 178 3.890717 7 C py 96 -3.857231 4 C px Vector 138 Occ=0.000000D+00 E= 7.115137D-01 MO Center= 3.8D-01, 5.6D-01, 3.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -8.008655 6 C s 41 7.612935 2 N s 95 6.738771 4 C s 257 5.540134 10 N s 177 4.267542 7 C px 336 4.003683 13 C py 97 3.807545 4 C py 284 -3.344419 11 O s 68 -3.018012 3 O s 340 2.872824 13 C py Vector 139 Occ=0.000000D+00 E= 7.197539D-01 MO Center= 4.3D-01, -6.5D-01, 1.3D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 6.577449 2 N s 340 -6.453011 13 C py 14 -5.492723 1 O s 95 -5.405992 4 C s 311 4.601024 12 O s 43 -4.573254 2 N py 97 4.436891 4 C py 258 -4.251650 10 N px 177 -3.622853 7 C px 284 -3.262040 11 O s Vector 140 Occ=0.000000D+00 E= 7.249130D-01 MO Center= 1.1D+00, 3.5D-01, 4.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 231 6.205736 9 C px 118 -5.412579 5 C s 149 -3.706805 6 C s 258 -3.644456 10 N px 150 3.615386 6 C px 177 -3.569143 7 C px 145 3.450313 6 C s 147 -3.303580 6 C py 178 -3.253810 7 C py 96 3.229395 4 C px Vector 141 Occ=0.000000D+00 E= 7.466847D-01 MO Center= 1.8D-01, -1.3D-01, 1.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 19.905525 4 C s 149 -18.669726 6 C s 257 -9.029128 10 N s 340 8.781397 13 C py 177 7.794940 7 C px 284 5.949624 11 O s 178 -5.235375 7 C py 258 4.460962 10 N px 232 4.107308 9 C py 230 3.868945 9 C s Vector 142 Occ=0.000000D+00 E= 7.521128D-01 MO Center= 1.0D+00, -3.4D-01, 1.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.896021 4 C s 149 -6.487116 6 C s 14 5.178351 1 O s 124 4.116662 5 C py 172 -3.859580 7 C s 42 -3.706120 2 N px 91 3.462953 4 C s 147 3.269819 6 C py 43 3.177536 2 N py 232 2.952715 9 C py Vector 143 Occ=0.000000D+00 E= 7.607889D-01 MO Center= 2.9D-02, -2.7D-02, 1.5D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.972667 4 C s 149 -13.126774 6 C s 340 8.961753 13 C py 68 -6.374453 3 O s 42 -5.474743 2 N px 14 5.423041 1 O s 150 3.972378 6 C px 231 3.805209 9 C px 177 3.635790 7 C px 339 -3.559118 13 C px Vector 144 Occ=0.000000D+00 E= 7.771918D-01 MO Center= 9.0D-02, -7.2D-02, -2.8D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.915600 4 C s 149 -15.202122 6 C s 284 8.522928 11 O s 177 8.345392 7 C px 41 -7.138572 2 N s 311 -6.974893 12 O s 340 6.697980 13 C py 258 6.484621 10 N px 260 5.377279 10 N pz 150 -4.932389 6 C px Vector 145 Occ=0.000000D+00 E= 7.899568D-01 MO Center= -2.2D-01, -1.5D-01, 1.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.790422 6 C s 411 -5.775494 18 H s 95 -5.426973 4 C s 233 -4.377756 9 C pz 97 4.177860 4 C py 177 -4.155213 7 C px 232 -3.926488 9 C py 339 -3.848898 13 C px 257 3.669138 10 N s 335 -3.631913 13 C px Vector 146 Occ=0.000000D+00 E= 7.971623D-01 MO Center= -1.6D-01, 2.0D-01, -1.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.417061 10 N s 149 -4.725085 6 C s 233 4.577623 9 C pz 260 -4.133357 10 N pz 259 -3.876326 10 N py 338 -3.713328 13 C s 341 -3.428084 13 C pz 95 3.365653 4 C s 284 -3.356686 11 O s 228 -3.256402 9 C py Vector 147 Occ=0.000000D+00 E= 8.044359D-01 MO Center= 5.3D-01, -6.6D-01, 2.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.486662 10 N s 41 5.932424 2 N s 227 4.580842 9 C px 232 -3.282698 9 C py 172 -2.935594 7 C s 93 2.888024 4 C py 173 2.901006 7 C px 411 -2.807679 18 H s 68 -2.735467 3 O s 233 -2.623062 9 C pz Vector 148 Occ=0.000000D+00 E= 8.101283D-01 MO Center= 8.5D-01, -8.2D-01, -8.9D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.126220 2 N s 97 6.699871 4 C py 340 -5.677149 13 C py 124 -5.272183 5 C py 14 -4.020869 1 O s 381 -3.824507 15 H s 232 3.471919 9 C py 119 3.424412 5 C px 150 -3.383671 6 C px 123 3.308204 5 C px Vector 149 Occ=0.000000D+00 E= 8.275518D-01 MO Center= 5.0D-01, -5.1D-01, 7.5D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 5.801264 5 C py 257 -5.473388 10 N s 381 4.690991 15 H s 120 3.988561 5 C py 41 -3.439706 2 N s 365 3.405692 14 O s 382 3.204069 15 H s 123 -3.156221 5 C px 334 3.109664 13 C s 339 -2.976968 13 C px Vector 150 Occ=0.000000D+00 E= 8.318853D-01 MO Center= 1.1D-02, -1.4D-01, -4.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 4.198311 10 N s 334 3.520833 13 C s 227 3.150882 9 C px 150 -2.662539 6 C px 95 -2.521310 4 C s 120 -2.465617 5 C py 381 -2.436578 15 H s 172 -2.378236 7 C s 173 2.222826 7 C px 124 -2.046965 5 C py Vector 151 Occ=0.000000D+00 E= 8.460116D-01 MO Center= 8.3D-01, -3.8D-01, -5.8D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 8.906606 6 C px 95 7.872542 4 C s 149 -6.191633 6 C s 145 -5.726264 6 C s 146 4.945796 6 C px 123 -4.799042 5 C px 42 -4.764885 2 N px 392 -4.768405 16 H s 93 -4.740921 4 C py 41 -4.666370 2 N s Vector 152 Occ=0.000000D+00 E= 8.552080D-01 MO Center= 1.7D+00, 3.9D-01, 5.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 10.848280 6 C px 95 9.048954 4 C s 231 8.485163 9 C px 149 -7.466551 6 C s 392 -4.910868 16 H s 391 -4.609115 16 H s 96 3.777629 4 C px 258 -3.788878 10 N px 118 3.621763 5 C s 145 3.335129 6 C s Vector 153 Occ=0.000000D+00 E= 8.772412D-01 MO Center= 1.2D+00, 7.2D-01, 7.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.764438 10 N s 95 -4.937727 4 C s 150 -3.945769 6 C px 149 3.793704 6 C s 145 -3.653842 6 C s 97 -3.301170 4 C py 124 3.026974 5 C py 259 -2.813535 10 N py 258 2.664170 10 N px 228 -2.451897 9 C py Vector 154 Occ=0.000000D+00 E= 8.867901D-01 MO Center= 5.4D-01, 2.4D-01, 7.2D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 -4.946418 9 C px 173 -4.652626 7 C px 41 4.603254 2 N s 145 4.359304 6 C s 365 -4.372826 14 O s 229 -3.446565 9 C pz 336 -2.913799 13 C py 68 -2.852294 3 O s 95 2.280916 4 C s 421 2.216019 19 H s Vector 155 Occ=0.000000D+00 E= 9.002216D-01 MO Center= 1.4D+00, -7.9D-01, 2.5D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.675779 6 C s 119 -5.190718 5 C px 147 -4.729498 6 C py 124 -4.020501 5 C py 150 3.407488 6 C px 284 -3.396006 11 O s 92 -2.915787 4 C px 258 -2.831186 10 N px 391 -2.791040 16 H s 118 -2.609865 5 C s Vector 156 Occ=0.000000D+00 E= 9.076034D-01 MO Center= 1.0D+00, -3.6D-01, 9.7D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.428747 6 C s 95 -9.488802 4 C s 227 -8.081148 9 C px 118 7.818367 5 C s 257 -7.412904 10 N s 173 -6.334984 7 C px 177 -6.244101 7 C px 147 5.812257 6 C py 91 -5.221537 4 C s 203 4.713587 8 O s Vector 157 Occ=0.000000D+00 E= 9.310211D-01 MO Center= 7.8D-01, 6.8D-01, 4.9D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 12.535053 10 N s 226 -8.034089 9 C s 232 -6.423445 9 C py 95 -4.903547 4 C s 311 -4.378404 12 O s 149 2.685861 6 C s 145 2.568560 6 C s 172 -2.569647 7 C s 118 2.452051 5 C s 233 -2.451317 9 C pz Vector 158 Occ=0.000000D+00 E= 9.355603D-01 MO Center= 1.1D+00, -3.9D-01, 7.1D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -17.455460 6 C s 95 16.374579 4 C s 118 10.391703 5 C s 150 7.038323 6 C px 231 6.749114 9 C px 92 -6.430247 4 C px 257 5.937224 10 N s 172 -5.806641 7 C s 334 -4.681942 13 C s 178 -4.427681 7 C py Vector 159 Occ=0.000000D+00 E= 9.454093D-01 MO Center= -1.2D-01, -3.7D-01, -5.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.214600 4 C s 149 -13.252667 6 C s 41 -10.373643 2 N s 118 7.525858 5 C s 92 -7.245385 4 C px 91 6.277079 4 C s 336 5.229036 13 C py 145 -5.114857 6 C s 43 -4.686343 2 N py 178 -4.148418 7 C py Vector 160 Occ=0.000000D+00 E= 9.668229D-01 MO Center= 9.3D-01, 1.6D-01, 4.4D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.667558 4 C s 149 -7.959785 6 C s 91 6.988818 4 C s 41 -6.371614 2 N s 172 5.870580 7 C s 177 5.498945 7 C px 203 -5.437337 8 O s 228 -3.478352 9 C py 119 3.164984 5 C px 226 -2.721474 9 C s Vector 161 Occ=0.000000D+00 E= 9.744180D-01 MO Center= 3.3D-01, -1.2D+00, -3.0D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 9.035130 2 N s 91 -8.456941 4 C s 93 7.093053 4 C py 119 -4.970139 5 C px 334 -4.428762 13 C s 97 4.329332 4 C py 92 -4.144651 4 C px 118 3.851995 5 C s 258 -3.357811 10 N px 120 -3.204512 5 C py Vector 162 Occ=0.000000D+00 E= 9.838280D-01 MO Center= 3.6D-01, 1.2D-01, 1.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 12.665496 9 C s 95 7.998147 4 C s 149 -6.833897 6 C s 172 -5.557328 7 C s 173 5.479133 7 C px 91 5.264027 4 C s 257 -5.035414 10 N s 232 4.580281 9 C py 93 4.081618 4 C py 178 -3.871851 7 C py Vector 163 Occ=0.000000D+00 E= 9.923089D-01 MO Center= 1.3D+00, 1.1D-01, 2.8D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 173 10.277511 7 C px 95 -9.193179 4 C s 149 8.122617 6 C s 147 -7.324100 6 C py 91 -7.106174 4 C s 203 -6.466813 8 O s 145 -6.062729 6 C s 172 5.945143 7 C s 119 -5.901717 5 C px 93 5.491031 4 C py Vector 164 Occ=0.000000D+00 E= 1.004949D+00 MO Center= 4.5D-02, 6.8D-01, 2.6D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -8.097340 6 C s 228 7.650711 9 C py 118 7.552612 5 C s 174 -6.145492 7 C py 149 -5.341078 6 C s 95 5.156912 4 C s 334 4.949246 13 C s 92 -4.369726 4 C px 229 3.402612 9 C pz 203 3.147161 8 O s Vector 165 Occ=0.000000D+00 E= 1.012605D+00 MO Center= 4.2D-02, -8.9D-02, -3.2D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.120955 13 C s 118 -4.860698 5 C s 232 4.746312 9 C py 92 4.506090 4 C px 93 -4.295702 4 C py 257 -4.118227 10 N s 41 -3.566909 2 N s 336 -3.316870 13 C py 226 -3.240543 9 C s 365 3.201947 14 O s Vector 166 Occ=0.000000D+00 E= 1.019834D+00 MO Center= -2.2D-01, -9.7D-01, -4.1D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -18.298330 6 C s 95 17.497985 4 C s 41 -5.667559 2 N s 177 5.616285 7 C px 91 5.487913 4 C s 178 -5.051612 7 C py 231 4.566420 9 C px 123 4.076313 5 C px 93 -3.844872 4 C py 118 3.629408 5 C s Vector 167 Occ=0.000000D+00 E= 1.026514D+00 MO Center= -5.3D-01, -3.5D-01, 5.2D-03, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 19.113345 6 C s 95 -17.002400 4 C s 231 -6.486003 9 C px 177 -5.649495 7 C px 257 -4.631563 10 N s 178 4.165370 7 C py 232 -3.694652 9 C py 98 -3.293156 4 C pz 97 -3.176395 4 C py 338 3.061603 13 C s Vector 168 Occ=0.000000D+00 E= 1.029888D+00 MO Center= 9.5D-02, 1.1D+00, 3.0D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.929982 6 C s 95 -8.359685 4 C s 257 -7.139200 10 N s 203 5.747192 8 O s 177 -5.611920 7 C px 174 -5.422362 7 C py 340 -4.704945 13 C py 232 3.702569 9 C py 226 3.275453 9 C s 233 -3.096834 9 C pz Vector 169 Occ=0.000000D+00 E= 1.054204D+00 MO Center= 9.9D-02, 5.5D-01, 1.9D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.506193 7 C s 203 -6.894741 8 O s 174 5.656367 7 C py 227 -4.305309 9 C px 95 3.800764 4 C s 229 -2.822142 9 C pz 175 2.381882 7 C pz 228 -2.279344 9 C py 149 -2.186837 6 C s 199 -2.043959 8 O s Vector 170 Occ=0.000000D+00 E= 1.069593D+00 MO Center= -2.0D-01, -9.9D-01, -1.6D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.368478 2 N s 226 7.489471 9 C s 95 -6.367296 4 C s 149 6.299446 6 C s 172 -6.170732 7 C s 68 -4.221653 3 O s 145 3.349086 6 C s 173 3.326012 7 C px 340 2.982706 13 C py 14 -2.758700 1 O s Vector 171 Occ=0.000000D+00 E= 1.090780D+00 MO Center= 2.0D-01, 8.5D-01, 3.1D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.235688 10 N s 226 6.756010 9 C s 365 -3.822128 14 O s 95 -3.698687 4 C s 149 3.269476 6 C s 334 -3.152631 13 C s 145 2.990398 6 C s 311 -2.966155 12 O s 228 -2.712395 9 C py 172 -2.638172 7 C s Vector 172 Occ=0.000000D+00 E= 1.097509D+00 MO Center= 5.5D-01, -4.2D-01, 2.5D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.071548 4 C s 149 -11.600979 6 C s 91 -8.846640 4 C s 334 8.067809 13 C s 41 -7.350893 2 N s 178 -5.201157 7 C py 93 -4.102328 4 C py 120 4.089470 5 C py 231 3.885837 9 C px 230 3.626475 9 C s Vector 173 Occ=0.000000D+00 E= 1.115171D+00 MO Center= 5.8D-01, 8.0D-01, 3.9D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.143957 6 C s 118 -7.588340 5 C s 257 6.675109 10 N s 174 6.534008 7 C py 173 -6.105396 7 C px 91 5.354554 4 C s 227 -4.841725 9 C px 340 -4.389085 13 C py 284 -4.362416 11 O s 334 -4.190534 13 C s Vector 174 Occ=0.000000D+00 E= 1.126716D+00 MO Center= 4.5D-01, -1.5D-01, 1.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.383133 5 C s 91 -7.162223 4 C s 149 -5.716645 6 C s 95 5.416135 4 C s 145 -5.159948 6 C s 119 -4.297753 5 C px 92 -3.822023 4 C px 146 3.679655 6 C px 172 3.293597 7 C s 340 2.955165 13 C py Vector 175 Occ=0.000000D+00 E= 1.140458D+00 MO Center= 6.9D-01, -3.1D-01, 2.9D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 12.569452 6 C s 172 -11.594234 7 C s 226 9.520261 9 C s 91 7.960611 4 C s 118 -7.565437 5 C s 95 7.268308 4 C s 146 -7.302502 6 C px 334 -7.135653 13 C s 149 -6.873475 6 C s 174 6.816556 7 C py Vector 176 Occ=0.000000D+00 E= 1.155455D+00 MO Center= 2.6D-01, 6.4D-01, 1.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -16.160469 6 C s 95 15.590846 4 C s 172 -13.037927 7 C s 226 10.426529 9 C s 91 6.236942 4 C s 173 6.202622 7 C px 227 6.232116 9 C px 178 -6.059464 7 C py 118 -5.971119 5 C s 231 4.925210 9 C px Vector 177 Occ=0.000000D+00 E= 1.160956D+00 MO Center= -2.3D-03, -1.4D-01, -1.2D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 9.180900 13 C s 227 6.454689 9 C px 172 -4.847054 7 C s 118 4.643584 5 C s 174 -3.927334 7 C py 229 3.786903 9 C pz 91 -3.652039 4 C s 145 -3.562041 6 C s 173 3.491233 7 C px 336 3.190293 13 C py Vector 178 Occ=0.000000D+00 E= 1.191726D+00 MO Center= -3.1D-01, 4.7D-01, -1.1D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 12.618889 9 C s 172 -9.722060 7 C s 334 -5.641554 13 C s 95 -5.586000 4 C s 91 4.570534 4 C s 149 4.398631 6 C s 173 4.379094 7 C px 335 -4.351091 13 C px 227 4.075345 9 C px 177 -3.095523 7 C px Vector 179 Occ=0.000000D+00 E= 1.205243D+00 MO Center= 2.2D-03, -2.9D-01, -1.1D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.868120 6 C s 149 -3.822406 6 C s 95 3.777040 4 C s 311 -3.769982 12 O s 172 -3.401433 7 C s 336 2.969272 13 C py 91 2.878122 4 C s 257 2.879320 10 N s 177 2.551583 7 C px 334 -2.449408 13 C s Vector 180 Occ=0.000000D+00 E= 1.213081D+00 MO Center= 1.4D-01, 9.5D-02, -2.3D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 12.835121 5 C s 145 -12.894071 6 C s 120 5.349331 5 C py 146 4.926015 6 C px 92 -4.063370 4 C px 41 -3.787173 2 N s 91 -3.801637 4 C s 174 -3.647268 7 C py 172 3.347654 7 C s 336 3.308481 13 C py Vector 181 Occ=0.000000D+00 E= 1.224736D+00 MO Center= -6.2D-01, -1.2D-01, -1.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.095502 4 C s 118 -3.941084 5 C s 37 -3.710465 2 N s 253 3.277619 10 N s 311 -3.201088 12 O s 340 2.288760 13 C py 178 2.113798 7 C py 257 2.121656 10 N s 41 1.852612 2 N s 255 1.848976 10 N py Vector 182 Occ=0.000000D+00 E= 1.226747D+00 MO Center= -1.4D-01, -1.2D+00, -2.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -17.967966 6 C s 95 17.253554 4 C s 118 8.156161 5 C s 91 -7.835385 4 C s 41 -6.543943 2 N s 145 -6.256223 6 C s 226 5.247566 9 C s 177 5.192411 7 C px 231 4.820790 9 C px 178 -4.788704 7 C py Vector 183 Occ=0.000000D+00 E= 1.235914D+00 MO Center= -2.1D-01, 4.4D-01, 2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.964187 7 C s 95 -4.758462 4 C s 149 4.710860 6 C s 118 3.790926 5 C s 145 -3.677253 6 C s 334 -3.548287 13 C s 226 -3.459875 9 C s 340 -2.801241 13 C py 311 2.505633 12 O s 146 2.184718 6 C px Vector 184 Occ=0.000000D+00 E= 1.242400D+00 MO Center= 2.9D-01, 5.1D-01, 3.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 3.971808 12 O s 334 -3.726812 13 C s 91 3.642676 4 C s 93 2.789160 4 C py 14 2.664450 1 O s 41 -2.589343 2 N s 203 -2.548338 8 O s 227 2.466080 9 C px 149 -2.418284 6 C s 179 2.412489 7 C pz Vector 185 Occ=0.000000D+00 E= 1.254014D+00 MO Center= 7.9D-01, 7.5D-01, 5.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -14.227301 6 C s 95 13.281529 4 C s 172 -9.697158 7 C s 178 -8.154054 7 C py 232 6.834435 9 C py 145 6.420968 6 C s 203 4.465874 8 O s 257 -4.393296 10 N s 123 3.640208 5 C px 334 -3.575526 13 C s Vector 186 Occ=0.000000D+00 E= 1.254636D+00 MO Center= -4.1D-01, -1.2D+00, -2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.962940 6 C s 118 -8.879600 5 C s 91 8.158506 4 C s 149 -5.978353 6 C s 334 -5.338823 13 C s 95 4.788978 4 C s 37 -3.839160 2 N s 146 -3.449580 6 C px 174 3.364152 7 C py 172 -3.094811 7 C s Vector 187 Occ=0.000000D+00 E= 1.257618D+00 MO Center= -2.6D-01, -8.6D-01, -3.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 11.237846 5 C s 91 -9.128557 4 C s 145 -7.378760 6 C s 92 -3.901088 4 C px 149 -3.919841 6 C s 95 3.524618 4 C s 146 3.481426 6 C px 232 3.449055 9 C py 340 -3.458702 13 C py 365 3.329933 14 O s Vector 188 Occ=0.000000D+00 E= 1.264705D+00 MO Center= -3.3D-01, -5.0D-01, -4.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 6.094125 9 C s 173 5.047188 7 C px 149 -4.785010 6 C s 227 4.332963 9 C px 95 4.009942 4 C s 177 3.860512 7 C px 92 -3.417034 4 C px 257 3.328094 10 N s 172 -3.242401 7 C s 203 -3.242131 8 O s Vector 189 Occ=0.000000D+00 E= 1.275935D+00 MO Center= 4.4D-01, 5.0D-01, 1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.096349 6 C s 95 -9.129436 4 C s 145 -9.055371 6 C s 118 4.440038 5 C s 119 4.291532 5 C px 334 3.771672 13 C s 174 -3.705522 7 C py 203 3.668808 8 O s 177 -3.536968 7 C px 120 3.504693 5 C py Vector 190 Occ=0.000000D+00 E= 1.279062D+00 MO Center= 9.4D-01, 5.3D-01, 5.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 13.032488 6 C s 95 -11.571119 4 C s 145 6.758605 6 C s 14 -5.593387 1 O s 91 -5.333230 4 C s 231 -5.357763 9 C px 178 4.545007 7 C py 233 -4.423812 9 C pz 179 4.381937 7 C pz 119 -3.978674 5 C px Vector 191 Occ=0.000000D+00 E= 1.287202D+00 MO Center= -2.1D-01, -7.9D-02, -1.9D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 18.687970 4 C s 149 -18.543840 6 C s 145 8.456079 6 C s 340 6.343538 13 C py 178 -6.012317 7 C py 284 5.066011 11 O s 257 -4.906247 10 N s 91 -4.456999 4 C s 177 4.462337 7 C px 231 4.474128 9 C px Vector 192 Occ=0.000000D+00 E= 1.307378D+00 MO Center= -5.1D-01, 2.1D-01, -1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -12.633119 6 C s 95 11.738154 4 C s 226 -6.806668 9 C s 172 6.364291 7 C s 284 -5.140529 11 O s 173 -4.868871 7 C px 231 4.326426 9 C px 340 4.176935 13 C py 227 -3.957636 9 C px 93 3.908838 4 C py Vector 193 Occ=0.000000D+00 E= 1.311381D+00 MO Center= -5.1D-01, -1.7D-01, 1.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.871529 6 C s 118 -8.322995 5 C s 172 -7.719275 7 C s 257 6.612424 10 N s 120 -4.839318 5 C py 146 -4.504648 6 C px 91 4.229925 4 C s 95 -4.251067 4 C s 149 3.559588 6 C s 232 -3.570356 9 C py Vector 194 Occ=0.000000D+00 E= 1.312525D+00 MO Center= -3.5D-01, -4.4D-01, -3.3D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.411674 4 C s 149 -9.432829 6 C s 118 8.671639 5 C s 172 8.334948 7 C s 226 -8.293203 9 C s 173 -6.098746 7 C px 227 -5.992026 9 C px 68 -5.701591 3 O s 91 -5.704725 4 C s 365 -4.228732 14 O s Vector 195 Occ=0.000000D+00 E= 1.328235D+00 MO Center= -2.8D-02, 9.1D-01, 1.2D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 10.128648 12 O s 284 -8.627193 11 O s 334 7.488598 13 C s 365 -6.106222 14 O s 172 -5.929076 7 C s 258 -5.892167 10 N px 254 -4.877363 10 N px 260 -4.609126 10 N pz 256 -4.479687 10 N pz 227 4.161704 9 C px Vector 196 Occ=0.000000D+00 E= 1.330576D+00 MO Center= -1.5D-01, -1.0D-01, -1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -18.484182 6 C s 95 17.700648 4 C s 257 -6.161843 10 N s 178 -5.756421 7 C py 232 5.224319 9 C py 177 4.839459 7 C px 311 4.717938 12 O s 147 -4.136099 6 C py 233 3.704770 9 C pz 340 3.703476 13 C py Vector 197 Occ=0.000000D+00 E= 1.338350D+00 MO Center= -2.8D-01, -4.8D-01, -2.6D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -8.820356 5 C s 14 8.246933 1 O s 68 -7.539613 3 O s 92 6.661020 4 C px 42 -6.354958 2 N px 226 -6.371819 9 C s 149 6.195240 6 C s 334 5.679278 13 C s 311 -5.582900 12 O s 38 -5.517036 2 N px Vector 198 Occ=0.000000D+00 E= 1.348243D+00 MO Center= 2.4D-01, 1.3D-01, 4.3D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.261394 13 C s 172 6.009166 7 C s 228 5.151185 9 C py 174 -4.834949 7 C py 41 4.493930 2 N s 145 -4.452145 6 C s 118 -4.052762 5 C s 253 -4.046244 10 N s 149 -3.967193 6 C s 97 3.875698 4 C py Vector 199 Occ=0.000000D+00 E= 1.360572D+00 MO Center= -7.7D-01, -1.6D-01, -2.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.004284 4 C s 149 -13.013410 6 C s 232 6.057700 9 C py 257 -5.616873 10 N s 14 5.542089 1 O s 178 -5.526577 7 C py 118 -4.984547 5 C s 41 -4.308163 2 N s 91 4.086871 4 C s 43 3.844041 2 N py Vector 200 Occ=0.000000D+00 E= 1.365693D+00 MO Center= 3.4D-01, -5.4D-01, 2.1D-03, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 14.364606 7 C s 227 -8.618942 9 C px 226 -6.676817 9 C s 95 -6.630347 4 C s 149 6.335563 6 C s 334 -5.551789 13 C s 145 -5.210875 6 C s 173 -5.113148 7 C px 254 3.876469 10 N px 14 -3.383953 1 O s Vector 201 Occ=0.000000D+00 E= 1.385233D+00 MO Center= 4.0D-01, 1.1D-01, 8.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 12.057960 5 C s 145 -10.116752 6 C s 172 9.082088 7 C s 226 -5.946031 9 C s 92 -5.466646 4 C px 120 4.630571 5 C py 14 -4.564372 1 O s 146 4.467974 6 C px 227 -4.167143 9 C px 311 -4.146492 12 O s Vector 202 Occ=0.000000D+00 E= 1.394637D+00 MO Center= -6.4D-01, 1.6D-01, -3.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 8.277717 9 C px 149 -6.199629 6 C s 172 -6.091768 7 C s 68 -5.283165 3 O s 95 5.277684 4 C s 253 4.987544 10 N s 42 -4.708802 2 N px 340 4.710679 13 C py 173 4.664057 7 C px 284 -4.437534 11 O s Vector 203 Occ=0.000000D+00 E= 1.399840D+00 MO Center= -9.4D-02, -6.1D-01, -1.8D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 13.908812 6 C s 118 -9.125583 5 C s 37 8.323162 2 N s 172 -7.724638 7 C s 93 6.815310 4 C py 120 -6.316797 5 C py 41 6.186566 2 N s 146 -5.292045 6 C px 334 -5.074343 13 C s 91 4.711948 4 C s Vector 204 Occ=0.000000D+00 E= 1.411346D+00 MO Center= 5.2D-01, -1.2D-01, -1.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.478106 4 C s 118 5.438149 5 C s 145 -5.398580 6 C s 334 -4.650843 13 C s 147 4.386024 6 C py 93 3.992021 4 C py 119 3.275376 5 C px 284 3.098607 11 O s 38 3.074350 2 N px 172 -3.058292 7 C s Vector 205 Occ=0.000000D+00 E= 1.417781D+00 MO Center= 8.4D-02, 1.3D-01, 6.0D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.750477 13 C s 340 4.433607 13 C py 257 -4.282776 10 N s 145 4.047339 6 C s 41 3.888284 2 N s 365 -3.815246 14 O s 68 -3.553212 3 O s 172 -3.236774 7 C s 254 -3.117171 10 N px 42 -3.019541 2 N px Vector 206 Occ=0.000000D+00 E= 1.436344D+00 MO Center= 2.0D-01, -1.4D-01, 1.8D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 12.281172 13 C s 226 -7.552559 9 C s 14 5.673411 1 O s 93 -5.284476 4 C py 68 -4.633685 3 O s 91 -4.603801 4 C s 42 -4.478420 2 N px 335 3.600814 13 C px 43 3.530214 2 N py 173 -2.714126 7 C px Vector 207 Occ=0.000000D+00 E= 1.445956D+00 MO Center= 1.8D-01, 1.1D+00, 4.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 -6.735373 9 C py 91 6.673817 4 C s 14 5.735077 1 O s 334 -5.756146 13 C s 119 5.721633 5 C px 311 -5.686236 12 O s 147 5.413388 6 C py 340 5.372708 13 C py 253 5.106538 10 N s 174 4.928823 7 C py Vector 208 Occ=0.000000D+00 E= 1.464013D+00 MO Center= 4.3D-02, -7.1D-01, -2.9D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.837745 5 C s 226 -5.343696 9 C s 92 -4.385997 4 C px 147 3.874949 6 C py 41 -3.740343 2 N s 42 3.633636 2 N px 173 -3.552162 7 C px 120 3.466455 5 C py 257 3.341306 10 N s 68 3.144032 3 O s Vector 209 Occ=0.000000D+00 E= 1.479437D+00 MO Center= 2.4D-01, -3.5D-01, 4.8D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.378097 3 O s 42 6.244709 2 N px 91 5.896108 4 C s 14 -5.142133 1 O s 336 4.994144 13 C py 172 -4.873440 7 C s 95 -4.222499 4 C s 93 3.855319 4 C py 284 -3.869482 11 O s 149 3.712803 6 C s Vector 210 Occ=0.000000D+00 E= 1.488437D+00 MO Center= 9.7D-01, -1.5D-01, 2.6D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 14.878415 4 C s 119 14.278769 5 C px 147 12.869775 6 C py 92 12.270798 4 C px 172 -10.561040 7 C s 95 9.645211 4 C s 118 -9.268315 5 C s 173 -8.971326 7 C px 149 -8.915766 6 C s 174 8.655644 7 C py Vector 211 Occ=0.000000D+00 E= 1.501673D+00 MO Center= 3.5D-01, -4.8D-01, -4.9D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -6.972157 13 C s 145 6.781547 6 C s 149 -5.984456 6 C s 95 5.455135 4 C s 337 -3.850991 13 C pz 92 -3.467029 4 C px 146 -2.869626 6 C px 226 2.798669 9 C s 177 2.724748 7 C px 227 -2.629433 9 C px Vector 212 Occ=0.000000D+00 E= 1.504405D+00 MO Center= 3.5D-01, -8.5D-01, -4.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 19.407889 13 C s 93 -10.915552 4 C py 95 9.507975 4 C s 149 -9.472654 6 C s 91 -7.748309 4 C s 92 7.640547 4 C px 172 -5.698810 7 C s 145 -5.431381 6 C s 120 5.285534 5 C py 336 -4.897845 13 C py Vector 213 Occ=0.000000D+00 E= 1.520751D+00 MO Center= 1.4D-01, -1.7D-01, 1.2D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 15.632243 9 C s 173 10.585252 7 C px 118 -9.829827 5 C s 172 -9.209469 7 C s 227 7.233742 9 C px 95 6.279436 4 C s 147 -5.714870 6 C py 149 -4.808503 6 C s 92 4.707362 4 C px 257 -4.191953 10 N s Vector 214 Occ=0.000000D+00 E= 1.526908D+00 MO Center= 1.2D-01, -1.2D-01, -3.6D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 11.055487 9 C s 41 7.455951 2 N s 284 6.517302 11 O s 68 -6.014820 3 O s 334 -5.507236 13 C s 336 -5.399286 13 C py 91 -5.219956 4 C s 337 -4.588315 13 C pz 257 -4.024139 10 N s 258 4.033532 10 N px Vector 215 Occ=0.000000D+00 E= 1.543406D+00 MO Center= 4.9D-01, -4.8D-01, -1.6D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 -9.691826 7 C s 91 9.244791 4 C s 118 -8.374392 5 C s 119 6.146125 5 C px 227 5.625827 9 C px 145 4.639140 6 C s 146 -3.961886 6 C px 334 3.954108 13 C s 92 3.882457 4 C px 124 -3.646002 5 C py Vector 216 Occ=0.000000D+00 E= 1.546810D+00 MO Center= -1.1D-01, 4.4D-01, -1.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.870041 6 C s 95 -9.805091 4 C s 334 7.572895 13 C s 145 -7.394861 6 C s 231 -3.980149 9 C px 227 3.703408 9 C px 91 -3.648852 4 C s 421 3.608259 19 H s 365 -3.177245 14 O s 174 -2.986436 7 C py Vector 217 Occ=0.000000D+00 E= 1.554209D+00 MO Center= 2.9D-01, -1.4D-01, 4.3D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 12.702383 13 C s 226 -9.292696 9 C s 93 -7.049820 4 C py 149 -6.132456 6 C s 95 6.074136 4 C s 337 5.316107 13 C pz 147 5.126986 6 C py 335 4.870020 13 C px 119 4.410958 5 C px 173 -4.217501 7 C px Vector 218 Occ=0.000000D+00 E= 1.572766D+00 MO Center= 2.6D-02, -2.9D-01, -7.7D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 9.942592 9 C s 172 -8.428444 7 C s 118 -8.010712 5 C s 173 7.139273 7 C px 227 6.428455 9 C px 149 4.608818 6 C s 95 -4.418748 4 C s 257 4.102554 10 N s 147 -3.030321 6 C py 92 2.958951 4 C px Vector 219 Occ=0.000000D+00 E= 1.594222D+00 MO Center= 1.0D+00, 5.8D-02, 3.5D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 8.013006 4 C s 118 -6.886113 5 C s 150 -5.337339 6 C px 227 4.851349 9 C px 334 4.818701 13 C s 95 -3.957255 4 C s 172 -3.922713 7 C s 119 3.873673 5 C px 257 3.783846 10 N s 336 3.595086 13 C py Vector 220 Occ=0.000000D+00 E= 1.608376D+00 MO Center= -4.2D-01, 9.0D-01, -2.0D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.845834 13 C s 91 -7.668012 4 C s 145 -7.624234 6 C s 118 5.889503 5 C s 284 -5.459783 11 O s 227 4.450056 9 C px 173 3.856484 7 C px 174 -3.753784 7 C py 257 3.561871 10 N s 119 -3.384369 5 C px Vector 221 Occ=0.000000D+00 E= 1.614416D+00 MO Center= 7.5D-01, 5.0D-01, 4.4D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 11.185074 4 C s 227 7.750739 9 C px 336 7.290004 13 C py 172 -6.791599 7 C s 41 -4.926433 2 N s 95 4.540639 4 C s 149 -4.120773 6 C s 401 -3.642818 17 H s 173 3.365538 7 C px 118 -3.338741 5 C s Vector 222 Occ=0.000000D+00 E= 1.634059D+00 MO Center= 1.4D-01, -2.1D-01, 6.6D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.657299 7 C s 226 -8.099758 9 C s 334 6.699858 13 C s 149 4.548798 6 C s 118 4.380942 5 C s 411 -3.742077 18 H s 146 3.570855 6 C px 145 -3.512424 6 C s 173 -3.110196 7 C px 95 -2.758984 4 C s Vector 223 Occ=0.000000D+00 E= 1.649546D+00 MO Center= 2.5D-01, -1.6D-01, -1.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.536673 6 C s 284 4.328053 11 O s 68 3.931680 3 O s 258 3.735860 10 N px 334 -3.753136 13 C s 150 -3.702273 6 C px 42 3.300147 2 N px 257 -3.162610 10 N s 177 3.055671 7 C px 365 -3.007045 14 O s Vector 224 Occ=0.000000D+00 E= 1.679183D+00 MO Center= 2.4D-01, -5.2D-01, -2.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.531788 6 C s 95 -4.837472 4 C s 365 -3.634340 14 O s 177 -3.236881 7 C px 91 -3.158077 4 C s 226 3.101745 9 C s 150 2.676982 6 C px 391 -2.538027 16 H s 336 -2.396719 13 C py 334 2.222350 13 C s Vector 225 Occ=0.000000D+00 E= 1.701847D+00 MO Center= -4.1D-02, 2.2D-01, -1.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.714516 4 C s 361 -3.122913 14 O s 334 -2.941841 13 C s 226 2.748418 9 C s 149 -1.835907 6 C s 124 -1.626986 5 C py 340 -1.545973 13 C py 255 1.491643 10 N py 381 -1.487569 15 H s 232 1.406636 9 C py Vector 226 Occ=0.000000D+00 E= 1.713635D+00 MO Center= -2.4D-01, -1.2D+00, -3.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.720151 7 C s 226 -4.807682 9 C s 68 -3.445678 3 O s 381 2.714602 15 H s 123 -2.693448 5 C px 124 2.619437 5 C py 118 -2.422424 5 C s 149 2.330108 6 C s 42 -2.313886 2 N px 340 2.238775 13 C py Vector 227 Occ=0.000000D+00 E= 1.728410D+00 MO Center= 5.6D-01, 1.4D+00, 6.5D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 10.769582 10 N s 91 8.111337 4 C s 172 -6.746809 7 C s 336 5.235271 13 C py 232 -5.166953 9 C py 253 5.130651 10 N s 311 -4.229247 12 O s 145 4.051252 6 C s 334 -3.839765 13 C s 228 -3.780583 9 C py Vector 228 Occ=0.000000D+00 E= 1.739490D+00 MO Center= -6.0D-01, 6.2D-02, -1.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.461834 6 C s 95 -5.201093 4 C s 411 -4.235909 18 H s 91 3.439804 4 C s 410 -3.400651 18 H s 145 3.377864 6 C s 335 -3.327456 13 C px 150 -2.906116 6 C px 231 -2.835212 9 C px 233 -2.604814 9 C pz Vector 229 Occ=0.000000D+00 E= 1.753871D+00 MO Center= 9.4D-02, -3.6D-01, 1.5D-04, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.300748 6 C s 95 -4.362898 4 C s 68 -3.886381 3 O s 257 -3.502596 10 N s 226 3.218825 9 C s 120 -3.160662 5 C py 124 -3.140045 5 C py 411 -3.000687 18 H s 381 -2.859787 15 H s 380 -2.769852 15 H s Vector 230 Occ=0.000000D+00 E= 1.783394D+00 MO Center= -2.7D-01, 4.2D-01, 5.5D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 4.466490 10 N s 118 -4.219169 5 C s 95 -3.970318 4 C s 149 3.983872 6 C s 37 2.531943 2 N s 232 -2.256762 9 C py 311 -2.241878 12 O s 421 1.977842 19 H s 178 1.775735 7 C py 92 1.754937 4 C px Vector 231 Occ=0.000000D+00 E= 1.796067D+00 MO Center= -1.8D-01, -1.4D+00, -3.9D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.895499 2 N s 93 4.709939 4 C py 284 4.470448 11 O s 334 -3.821519 13 C s 92 3.455417 4 C px 41 3.421499 2 N s 91 -3.188516 4 C s 172 3.151155 7 C s 257 -3.039248 10 N s 97 2.757153 4 C py Vector 232 Occ=0.000000D+00 E= 1.809639D+00 MO Center= -1.2D-02, 6.5D-01, 3.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.530881 13 C s 91 -9.285017 4 C s 257 -8.986321 10 N s 95 7.520048 4 C s 226 -7.473937 9 C s 311 7.352249 12 O s 41 -6.810080 2 N s 149 -6.407327 6 C s 118 5.740689 5 C s 150 5.128539 6 C px Vector 233 Occ=0.000000D+00 E= 1.816192D+00 MO Center= -1.3D-01, -3.4D-01, -9.7D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 11.799130 9 C s 172 -8.892768 7 C s 41 7.239283 2 N s 95 -4.855513 4 C s 149 4.554914 6 C s 91 -4.012983 4 C s 173 3.716396 7 C px 227 3.258712 9 C px 253 -3.250769 10 N s 93 2.883137 4 C py Vector 234 Occ=0.000000D+00 E= 1.830395D+00 MO Center= -6.6D-01, -1.8D+00, -4.9D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 15.870890 2 N s 226 -9.564995 9 C s 14 -7.321214 1 O s 95 -6.154752 4 C s 68 -6.027749 3 O s 334 5.639338 13 C s 97 5.530774 4 C py 149 5.426672 6 C s 145 -4.482544 6 C s 172 4.296777 7 C s Vector 235 Occ=0.000000D+00 E= 1.840131D+00 MO Center= -3.2D-01, 1.3D+00, 4.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -12.555550 10 N s 91 12.346586 4 C s 118 -8.438627 5 C s 284 7.920152 11 O s 334 -6.795383 13 C s 253 6.703224 10 N s 145 5.842483 6 C s 232 5.784691 9 C py 174 5.065614 7 C py 95 4.943911 4 C s Vector 236 Occ=0.000000D+00 E= 1.854272D+00 MO Center= 8.4D-01, 3.1D-02, 2.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 16.844497 5 C s 145 -14.883455 6 C s 91 -12.200177 4 C s 172 10.439541 7 C s 37 3.885632 2 N s 95 -3.763373 4 C s 257 -3.663745 10 N s 199 -3.321082 8 O s 340 -3.212287 13 C py 149 3.151799 6 C s Vector 237 Occ=0.000000D+00 E= 1.862852D+00 MO Center= -4.5D-01, 1.2D-01, 4.8D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.709879 4 C s 118 -8.599484 5 C s 257 -8.103394 10 N s 226 7.123112 9 C s 145 5.059014 6 C s 14 -4.840030 1 O s 227 -4.812822 9 C px 253 -4.465761 10 N s 255 3.519493 10 N py 284 3.503969 11 O s Vector 238 Occ=0.000000D+00 E= 1.880107D+00 MO Center= 7.1D-02, 7.3D-01, 3.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 7.161664 12 O s 284 -5.082663 11 O s 227 -5.052370 9 C px 41 4.961508 2 N s 173 -4.495116 7 C px 257 -4.113598 10 N s 258 -4.064536 10 N px 336 -3.889128 13 C py 93 -3.579988 4 C py 260 -3.101555 10 N pz Vector 239 Occ=0.000000D+00 E= 1.886340D+00 MO Center= -9.2D-02, 1.1D-01, -1.3D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.756063 4 C s 149 -5.429260 6 C s 93 3.793318 4 C py 145 3.608499 6 C s 91 -3.453628 4 C s 226 3.413490 9 C s 311 -3.358712 12 O s 92 -3.260546 4 C px 172 -3.244575 7 C s 336 3.073968 13 C py Vector 240 Occ=0.000000D+00 E= 1.922677D+00 MO Center= -4.3D-01, -1.3D+00, -4.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.813178 1 O s 68 -7.491786 3 O s 42 -5.605545 2 N px 145 -5.549121 6 C s 43 4.208172 2 N py 228 3.095520 9 C py 253 -2.991778 10 N s 334 2.832663 13 C s 311 2.787783 12 O s 257 -2.589059 10 N s Vector 241 Occ=0.000000D+00 E= 1.939634D+00 MO Center= -3.5D-01, -8.4D-01, -1.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.506293 6 C s 68 -8.546153 3 O s 118 -8.017557 5 C s 14 7.466707 1 O s 42 -6.487394 2 N px 257 6.208539 10 N s 91 6.064112 4 C s 95 5.938224 4 C s 149 -5.828341 6 C s 334 -5.849845 13 C s Vector 242 Occ=0.000000D+00 E= 1.955927D+00 MO Center= 1.8D-01, 2.8D-01, 2.6D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 19.340620 6 C s 118 -16.842214 5 C s 334 -9.960710 13 C s 311 9.254484 12 O s 172 -9.157298 7 C s 93 8.124165 4 C py 41 7.598954 2 N s 284 -7.389221 11 O s 120 -6.908679 5 C py 91 6.684353 4 C s Vector 243 Occ=0.000000D+00 E= 1.972277D+00 MO Center= -3.0D-01, 4.2D-01, 1.1D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 10.342324 7 C s 145 -9.163760 6 C s 118 9.108646 5 C s 226 -8.293460 9 C s 254 4.488697 10 N px 253 4.212582 10 N s 284 -4.205777 11 O s 93 -4.161664 4 C py 146 3.807701 6 C px 92 -3.644261 4 C px Vector 244 Occ=0.000000D+00 E= 1.994284D+00 MO Center= 4.6D-01, 1.5D-01, 1.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.526933 5 C s 334 -4.930466 13 C s 257 -4.873682 10 N s 226 4.735959 9 C s 145 -4.458841 6 C s 92 -3.917452 4 C px 149 3.523408 6 C s 380 -3.304962 15 H s 336 3.269967 13 C py 37 2.958605 2 N s Vector 245 Occ=0.000000D+00 E= 1.999280D+00 MO Center= 5.6D-01, 1.0D+00, 5.9D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.649182 6 C s 91 -2.886571 4 C s 227 -2.734774 9 C px 255 2.662646 10 N py 334 2.627994 13 C s 228 2.350385 9 C py 254 -2.129359 10 N px 173 -1.915747 7 C px 149 1.622871 6 C s 95 -1.609696 4 C s Vector 246 Occ=0.000000D+00 E= 2.012864D+00 MO Center= -5.0D-01, -5.5D-01, -5.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.308866 13 C s 118 -5.620735 5 C s 226 -4.982055 9 C s 228 4.852149 9 C py 229 3.797580 9 C pz 38 -3.708951 2 N px 336 3.528797 13 C py 365 2.883001 14 O s 14 -2.689118 1 O s 91 2.486663 4 C s Vector 247 Occ=0.000000D+00 E= 2.029819D+00 MO Center= -1.1D-01, -3.0D-01, -1.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 7.935070 5 C s 334 5.392435 13 C s 227 3.656240 9 C px 226 -3.558934 9 C s 41 3.281645 2 N s 145 -3.120021 6 C s 172 -3.106931 7 C s 92 -3.006755 4 C px 14 -2.953214 1 O s 91 -2.808505 4 C s Vector 248 Occ=0.000000D+00 E= 2.061485D+00 MO Center= -2.6D-01, 1.3D+00, 3.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 9.490087 7 C s 227 -9.456972 9 C px 37 4.742776 2 N s 173 -4.681986 7 C px 255 4.647134 10 N py 334 -4.179453 13 C s 92 3.836551 4 C px 256 3.820085 10 N pz 307 -3.739701 12 O s 229 -3.273069 9 C pz Vector 249 Occ=0.000000D+00 E= 2.079928D+00 MO Center= -3.7D-01, -2.3D-01, -5.6D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.741024 6 C s 226 7.772203 9 C s 172 -7.240673 7 C s 228 -5.564824 9 C py 91 -5.051547 4 C s 174 4.667334 7 C py 336 -4.654332 13 C py 334 -3.866281 13 C s 337 -3.423512 13 C pz 92 -2.887767 4 C px Vector 250 Occ=0.000000D+00 E= 2.093509D+00 MO Center= -3.4D-01, -8.9D-01, -3.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 11.946576 7 C s 145 -9.189661 6 C s 93 8.328873 4 C py 336 8.356281 13 C py 226 -8.202379 9 C s 92 -7.948885 4 C px 118 7.114436 5 C s 38 6.203327 2 N px 174 -5.960590 7 C py 149 -4.862453 6 C s Vector 251 Occ=0.000000D+00 E= 2.119356D+00 MO Center= -6.6D-02, 8.2D-01, 3.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 -3.719225 13 C py 334 3.485635 13 C s 226 3.456884 9 C s 253 -3.394641 10 N s 254 -3.214788 10 N px 257 3.079335 10 N s 91 -3.033789 4 C s 145 -2.762249 6 C s 307 2.736978 12 O s 228 2.543205 9 C py Vector 252 Occ=0.000000D+00 E= 2.143178D+00 MO Center= 3.2D-01, 1.6D-01, 9.4D-03, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.662840 13 C s 95 5.211496 4 C s 149 -5.180265 6 C s 93 -3.122475 4 C py 118 -2.885108 5 C s 226 -2.184058 9 C s 92 2.157307 4 C px 232 1.970497 9 C py 380 1.945971 15 H s 336 -1.935426 13 C py Vector 253 Occ=0.000000D+00 E= 2.164378D+00 MO Center= 7.6D-02, -1.2D+00, -2.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 10.368207 7 C s 145 -8.622641 6 C s 37 -8.508257 2 N s 118 7.929361 5 C s 227 -5.888398 9 C px 226 -4.931758 9 C s 95 -4.587510 4 C s 149 4.323283 6 C s 92 -4.280692 4 C px 146 4.120736 6 C px Vector 254 Occ=0.000000D+00 E= 2.170440D+00 MO Center= 1.1D-01, 8.5D-01, 3.6D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.315300 7 C s 334 -4.288203 13 C s 227 -3.914670 9 C px 91 3.818250 4 C s 226 -3.425394 9 C s 173 -2.772736 7 C px 253 2.715012 10 N s 149 2.593619 6 C s 95 -2.314731 4 C s 37 -2.203238 2 N s Vector 255 Occ=0.000000D+00 E= 2.184287D+00 MO Center= 1.4D-01, -1.0D+00, -5.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 8.510572 4 C px 118 -6.659920 5 C s 39 4.644812 2 N py 119 4.649596 5 C px 37 4.243850 2 N s 334 4.106322 13 C s 336 -3.743662 13 C py 93 -2.339306 4 C py 64 -2.084875 3 O s 147 2.009059 6 C py Vector 256 Occ=0.000000D+00 E= 2.195017D+00 MO Center= 4.8D-03, 1.4D+00, 4.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.453757 9 C s 253 -9.006536 10 N s 334 -8.280132 13 C s 227 -5.475266 9 C px 145 4.313047 6 C s 174 3.435677 7 C py 280 3.323693 11 O s 229 -3.021965 9 C pz 255 2.676617 10 N py 118 -2.639930 5 C s Vector 257 Occ=0.000000D+00 E= 2.251962D+00 MO Center= -4.7D-01, -5.4D-01, -4.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.810004 4 C s 336 5.146295 13 C py 37 -5.078399 2 N s 149 3.422406 6 C s 172 -3.431272 7 C s 95 -3.204020 4 C s 380 -3.067202 15 H s 131 -2.313078 5 C d -2 390 2.315433 16 H s 227 2.194581 9 C px Vector 258 Occ=0.000000D+00 E= 2.269510D+00 MO Center= -8.3D-01, -1.9D+00, -6.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.882221 9 C s 334 -2.275457 13 C s 149 2.222854 6 C s 253 -2.042958 10 N s 95 -1.923025 4 C s 91 -1.835543 4 C s 118 1.459725 5 C s 336 -1.157190 13 C py 280 0.949071 11 O s 172 -0.928769 7 C s Vector 259 Occ=0.000000D+00 E= 2.312394D+00 MO Center= -4.1D-02, 5.4D-01, 2.2D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.937970 6 C s 91 4.793472 4 C s 95 4.500205 4 C s 334 -3.987011 13 C s 172 -3.902960 7 C s 253 3.893917 10 N s 228 -3.718433 9 C py 145 3.684286 6 C s 336 3.649334 13 C py 174 3.087552 7 C py Vector 260 Occ=0.000000D+00 E= 2.340136D+00 MO Center= -4.8D-01, 1.0D+00, -3.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 1.730345 9 C px 363 1.629404 14 O py 336 -1.535438 13 C py 172 -1.504689 7 C s 365 -1.495020 14 O s 340 1.423483 13 C py 118 -1.393987 5 C s 258 1.400779 10 N px 145 1.219165 6 C s 253 1.170764 10 N s Vector 261 Occ=0.000000D+00 E= 2.376719D+00 MO Center= -3.3D-01, 1.2D-01, -4.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.321723 7 C s 145 -4.743901 6 C s 149 4.005545 6 C s 228 3.606213 9 C py 253 -3.455212 10 N s 334 3.342852 13 C s 95 -3.251134 4 C s 227 -3.247477 9 C px 118 2.660524 5 C s 174 -2.260716 7 C py Vector 262 Occ=0.000000D+00 E= 2.414652D+00 MO Center= -9.0D-01, -2.7D-01, -2.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.483175 13 C s 361 -2.759856 14 O s 227 -2.203882 9 C px 172 2.064546 7 C s 91 -2.021195 4 C s 337 -1.933374 13 C pz 149 1.866017 6 C s 118 1.776012 5 C s 173 -1.780675 7 C px 226 -1.704097 9 C s Vector 263 Occ=0.000000D+00 E= 2.444336D+00 MO Center= 8.0D-01, 6.2D-01, 2.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.810300 13 C s 199 9.084050 8 O s 226 -7.434955 9 C s 91 -6.329083 4 C s 400 -6.245533 17 H s 118 5.165016 5 C s 390 -4.400981 16 H s 228 3.788435 9 C py 380 3.448437 15 H s 162 3.234923 6 C d 2 Vector 264 Occ=0.000000D+00 E= 2.487372D+00 MO Center= -4.2D-01, 4.5D-01, -2.0D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.677034 6 C s 95 -2.166465 4 C s 172 2.091429 7 C s 178 1.383058 7 C py 232 -1.353326 9 C py 226 -1.315264 9 C s 400 -1.190853 17 H s 203 -1.030693 8 O s 231 -1.021370 9 C px 363 1.025044 14 O py Vector 265 Occ=0.000000D+00 E= 2.515703D+00 MO Center= -1.6D-01, 2.6D-01, -7.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 361 7.387276 14 O s 172 -5.671647 7 C s 149 -5.031998 6 C s 199 5.010468 8 O s 420 -4.316938 19 H s 337 4.294201 13 C pz 95 3.917949 4 C s 227 2.951622 9 C px 364 2.808257 14 O pz 178 -2.708870 7 C py Vector 266 Occ=0.000000D+00 E= 2.544956D+00 MO Center= 1.4D+00, 1.3D+00, 7.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.033727 7 C s 199 -5.874929 8 O s 203 -5.120675 8 O s 95 -4.669332 4 C s 149 4.471112 6 C s 178 3.566044 7 C py 174 3.375278 7 C py 361 3.243751 14 O s 173 3.072563 7 C px 201 2.954792 8 O py Vector 267 Occ=0.000000D+00 E= 2.560608D+00 MO Center= -3.8D-01, 4.3D-01, -8.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -8.310934 6 C s 95 7.925391 4 C s 226 6.423005 9 C s 336 -6.182962 13 C py 420 5.884555 19 H s 172 -5.113979 7 C s 92 3.997530 4 C px 199 3.737026 8 O s 231 3.657875 9 C px 253 -3.664753 10 N s Vector 268 Occ=0.000000D+00 E= 2.590721D+00 MO Center= 5.5D-01, 8.3D-01, 1.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.076057 7 C s 91 -7.140161 4 C s 334 6.212149 13 C s 226 -6.136978 9 C s 199 -4.259842 8 O s 400 4.213857 17 H s 420 3.092068 19 H s 145 -2.718883 6 C s 390 -2.691285 16 H s 118 2.532686 5 C s Vector 269 Occ=0.000000D+00 E= 2.630787D+00 MO Center= 1.6D+00, 1.1D+00, 7.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.555837 7 C s 95 -3.988339 4 C s 149 3.750740 6 C s 390 -3.609925 16 H s 189 3.257242 7 C d 2 162 3.055869 6 C d 2 226 -3.045124 9 C s 200 -2.893433 8 O px 380 2.502136 15 H s 147 -2.352605 6 C py Vector 270 Occ=0.000000D+00 E= 2.701633D+00 MO Center= -6.1D-01, -1.3D+00, -3.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.468523 2 N s 10 -5.279793 1 O s 91 -5.121635 4 C s 334 4.917275 13 C s 118 4.520122 5 C s 253 4.348840 10 N s 280 -3.422837 11 O s 12 -3.065745 1 O py 39 -2.680646 2 N py 95 -2.491836 4 C s Vector 271 Occ=0.000000D+00 E= 2.719918D+00 MO Center= -2.1D-01, 9.0D-01, 6.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 5.881813 10 N s 307 -5.862590 12 O s 10 3.250965 1 O s 173 -3.001154 7 C px 255 2.855576 10 N py 257 -2.760121 10 N s 309 2.538496 12 O py 38 -2.518920 2 N px 118 -2.463580 5 C s 227 -2.436493 9 C px Vector 272 Occ=0.000000D+00 E= 2.722526D+00 MO Center= -1.5D+00, -6.4D-01, -3.9D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 7.591719 2 N s 149 5.824985 6 C s 64 -5.790673 3 O s 253 -5.466944 10 N s 95 -5.129607 4 C s 280 4.896310 11 O s 336 -4.408480 13 C py 65 -3.719271 3 O px 91 -3.052770 4 C s 340 -3.009566 13 C py Vector 273 Occ=0.000000D+00 E= 2.748063D+00 MO Center= -9.4D-01, 1.0D+00, 2.7D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.940146 4 C s 149 -9.660577 6 C s 172 -6.087319 7 C s 280 -5.801412 11 O s 254 -5.312779 10 N px 307 5.138006 12 O s 118 -4.989434 5 C s 227 4.727926 9 C px 334 4.565769 13 C s 145 4.079080 6 C s Vector 274 Occ=0.000000D+00 E= 2.782985D+00 MO Center= -3.4D-01, -1.2D+00, -2.6D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -7.534039 6 C s 95 7.263779 4 C s 38 -5.518545 2 N px 10 4.773920 1 O s 64 -4.465566 3 O s 39 4.438846 2 N py 14 3.577070 1 O s 92 3.459455 4 C px 231 2.976006 9 C px 178 -2.817236 7 C py Vector 275 Occ=0.000000D+00 E= 2.822745D+00 MO Center= 1.6D-01, 3.3D-01, 2.8D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.476614 13 C s 95 -6.204571 4 C s 149 5.587977 6 C s 92 4.443970 4 C px 226 -4.348531 9 C s 91 -3.382294 4 C s 93 -3.330191 4 C py 39 3.245968 2 N py 284 -3.181648 11 O s 307 3.187905 12 O s Vector 276 Occ=0.000000D+00 E= 2.851494D+00 MO Center= -4.0D-02, 1.3D-02, 2.0D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.883025 10 N s 41 4.704377 2 N s 149 -4.538740 6 C s 334 3.207167 13 C s 95 2.656864 4 C s 226 -2.456139 9 C s 14 -2.095711 1 O s 390 -2.040750 16 H s 91 -2.026400 4 C s 239 -1.950344 9 C d -2 Vector 277 Occ=0.000000D+00 E= 2.866932D+00 MO Center= -5.9D-01, -4.3D-01, -5.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.444472 2 N s 257 -6.438432 10 N s 95 4.541407 4 C s 149 -4.375270 6 C s 68 -3.715856 3 O s 91 -3.712911 4 C s 336 -3.213268 13 C py 284 2.901014 11 O s 340 2.549642 13 C py 97 2.496458 4 C py Vector 278 Occ=0.000000D+00 E= 2.930603D+00 MO Center= 1.6D+00, -3.1D-01, 4.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.209395 1 O s 380 -3.169703 15 H s 41 -2.954603 2 N s 334 -2.872475 13 C s 91 2.142119 4 C s 145 2.125429 6 C s 172 -2.124487 7 C s 390 -1.935274 16 H s 257 -1.903177 10 N s 120 -1.774940 5 C py Vector 279 Occ=0.000000D+00 E= 2.932579D+00 MO Center= 9.4D-01, -4.9D-01, 6.9D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.618065 10 N s 41 3.037021 2 N s 95 -2.944180 4 C s 149 2.197321 6 C s 334 -2.048878 13 C s 284 -1.848458 11 O s 361 1.604578 14 O s 68 -1.466417 3 O s 335 -1.370851 13 C px 340 -1.354222 13 C py Vector 280 Occ=0.000000D+00 E= 3.006920D+00 MO Center= 6.8D-01, 4.2D-01, 2.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.502365 6 C s 95 5.053909 4 C s 226 -4.580554 9 C s 257 3.062120 10 N s 334 2.739980 13 C s 340 2.518088 13 C py 172 2.504414 7 C s 231 2.371795 9 C px 91 -2.206988 4 C s 253 2.084697 10 N s Vector 281 Occ=0.000000D+00 E= 3.007726D+00 MO Center= 1.1D+00, -2.5D-02, 1.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.522355 4 C s 149 -4.419620 6 C s 340 3.260753 13 C py 226 -3.154214 9 C s 41 -2.692315 2 N s 173 -2.603349 7 C px 14 2.319345 1 O s 334 2.011757 13 C s 119 1.916152 5 C px 232 -1.873092 9 C py Vector 282 Occ=0.000000D+00 E= 3.026832D+00 MO Center= 4.1D-01, 1.8D-01, -1.9D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.208907 7 C s 334 -6.170852 13 C s 226 -4.230774 9 C s 118 3.259493 5 C s 227 -2.895161 9 C px 93 2.866472 4 C py 92 -2.825416 4 C px 340 -2.793121 13 C py 173 -2.583382 7 C px 95 -2.399096 4 C s Vector 283 Occ=0.000000D+00 E= 3.045465D+00 MO Center= 7.4D-01, -1.2D-01, -2.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.550390 13 C s 145 -5.143724 6 C s 91 -4.711491 4 C s 93 -3.756773 4 C py 120 3.237478 5 C py 118 2.874504 5 C s 174 -1.932334 7 C py 227 1.688610 9 C px 336 -1.691223 13 C py 149 1.646216 6 C s Vector 284 Occ=0.000000D+00 E= 3.124685D+00 MO Center= 1.6D-01, -3.7D-02, 4.7D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.919634 6 C s 95 2.844294 4 C s 227 1.685634 9 C px 361 1.389872 14 O s 336 1.161577 13 C py 254 -1.143552 10 N px 256 -1.099871 10 N pz 90 -1.043633 4 C pz 118 1.036755 5 C s 225 1.019149 9 C pz Vector 285 Occ=0.000000D+00 E= 3.197572D+00 MO Center= 9.9D-01, -3.3D-01, 1.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.133392 7 C s 334 -3.450625 13 C s 340 2.575581 13 C py 199 -2.419644 8 O s 146 2.383435 6 C px 119 -2.283360 5 C px 232 -2.019082 9 C py 253 2.020834 10 N s 91 -1.865866 4 C s 42 -1.832971 2 N px Vector 286 Occ=0.000000D+00 E= 3.215070D+00 MO Center= 1.4D+00, -6.6D-01, 1.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.693425 6 C s 91 4.540798 4 C s 120 -4.317243 5 C py 118 -4.176071 5 C s 146 -4.040667 6 C px 257 2.423772 10 N s 172 -2.302230 7 C s 336 2.301322 13 C py 93 2.199332 4 C py 104 1.862546 4 C d -2 Vector 287 Occ=0.000000D+00 E= 3.242394D+00 MO Center= 9.7D-01, -2.0D-01, 2.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.813087 4 C s 334 -1.767470 13 C s 118 -1.714708 5 C s 257 1.672308 10 N s 145 1.474352 6 C s 93 1.330541 4 C py 120 -1.336488 5 C py 361 1.324988 14 O s 336 1.292132 13 C py 337 1.269473 13 C pz Vector 288 Occ=0.000000D+00 E= 3.294987D+00 MO Center= 3.4D-01, 8.7D-02, 3.2D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.428193 13 C s 226 -5.121055 9 C s 172 4.019479 7 C s 410 -2.916943 18 H s 228 2.783846 9 C py 149 2.508535 6 C s 336 2.282471 13 C py 146 2.237274 6 C px 95 -2.173574 4 C s 174 -2.072636 7 C py Vector 289 Occ=0.000000D+00 E= 3.355779D+00 MO Center= 5.2D-01, -3.4D-01, 9.4D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.154194 13 C s 410 -2.884523 18 H s 145 -2.512609 6 C s 335 -2.335530 13 C px 226 -2.108994 9 C s 172 2.047500 7 C s 37 -1.254023 2 N s 380 1.219320 15 H s 118 1.067610 5 C s 174 -1.005003 7 C py Vector 290 Occ=0.000000D+00 E= 3.384343D+00 MO Center= 1.0D+00, -4.1D-01, 2.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 3.239981 5 C s 410 -2.845242 18 H s 145 -2.117143 6 C s 91 -2.077587 4 C s 146 2.052555 6 C px 335 -2.018960 13 C px 226 -1.949911 9 C s 334 1.744352 13 C s 172 1.691254 7 C s 120 1.460437 5 C py Vector 291 Occ=0.000000D+00 E= 3.399129D+00 MO Center= 4.3D-01, -4.8D-01, 2.1D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.779531 13 C s 336 4.741530 13 C py 145 -3.936178 6 C s 174 -3.391131 7 C py 228 3.401356 9 C py 227 3.336761 9 C px 410 -3.228792 18 H s 226 -2.911046 9 C s 229 2.912295 9 C pz 41 -2.407490 2 N s Vector 292 Occ=0.000000D+00 E= 3.431220D+00 MO Center= 6.4D-01, -9.8D-02, 1.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.212460 4 C s 226 -2.804428 9 C s 37 -2.594062 2 N s 253 2.166301 10 N s 340 1.104844 13 C py 185 -1.099251 7 C d -2 97 -1.092837 4 C py 149 -1.039395 6 C s 131 -1.001606 5 C d -2 332 1.006496 13 C py Vector 293 Occ=0.000000D+00 E= 3.436317D+00 MO Center= 8.1D-01, -3.2D-01, 1.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 5.424318 13 C s 149 -3.725541 6 C s 95 3.432059 4 C s 226 -3.441545 9 C s 145 -3.172016 6 C s 93 -2.205102 4 C py 91 -1.949188 4 C s 232 1.880311 9 C py 178 -1.640789 7 C py 228 1.473215 9 C py Vector 294 Occ=0.000000D+00 E= 3.461130D+00 MO Center= 7.8D-01, -2.2D-01, 1.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.439902 4 C s 118 -4.187210 5 C s 92 2.405203 4 C px 119 2.067163 5 C px 172 -1.693865 7 C s 390 1.591922 16 H s 146 -1.532519 6 C px 145 1.370019 6 C s 95 1.263655 4 C s 174 1.240768 7 C py Vector 295 Occ=0.000000D+00 E= 3.486178D+00 MO Center= 1.2D+00, -8.3D-01, 1.0D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -4.071187 9 C s 118 4.020251 5 C s 145 3.472561 6 C s 93 2.931563 4 C py 173 -2.844967 7 C px 334 -2.833556 13 C s 336 2.443989 13 C py 92 -2.036237 4 C px 380 -2.023814 15 H s 150 1.859028 6 C px Vector 296 Occ=0.000000D+00 E= 3.501517D+00 MO Center= 7.4D-01, -3.8D-01, 1.3D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.619658 5 C s 92 -3.326159 4 C px 93 2.944846 4 C py 336 2.852584 13 C py 119 -1.753536 5 C px 41 1.696236 2 N s 410 -1.684301 18 H s 38 1.653914 2 N px 39 -1.641849 2 N py 14 -1.526788 1 O s Vector 297 Occ=0.000000D+00 E= 3.521411D+00 MO Center= 5.4D-01, -3.0D-02, 1.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.618367 4 C s 149 -3.415281 6 C s 91 -3.088274 4 C s 227 2.957450 9 C px 173 2.709966 7 C px 334 2.546630 13 C s 253 2.081273 10 N s 337 1.988028 13 C pz 172 -1.870664 7 C s 231 1.717397 9 C px Vector 298 Occ=0.000000D+00 E= 3.544915D+00 MO Center= 5.2D-01, -3.0D-01, 3.9D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.557462 5 C s 337 2.356179 13 C pz 91 -1.978879 4 C s 199 1.864970 8 O s 162 1.841851 6 C d 2 145 -1.819818 6 C s 226 -1.827645 9 C s 131 1.722509 5 C d -2 334 1.679150 13 C s 104 1.651480 4 C d -2 Vector 299 Occ=0.000000D+00 E= 3.562248D+00 MO Center= 6.0D-01, -1.5D-01, 1.5D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.843428 4 C s 118 -4.764081 5 C s 172 -3.992515 7 C s 334 3.583699 13 C s 119 2.757647 5 C px 95 -2.405072 4 C s 146 -2.258758 6 C px 149 2.240317 6 C s 92 2.069813 4 C px 410 -1.951056 18 H s Vector 300 Occ=0.000000D+00 E= 3.591888D+00 MO Center= 9.6D-01, -9.4D-02, 2.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.218746 6 C s 172 -3.730374 7 C s 199 3.012672 8 O s 173 -2.439401 7 C px 226 -2.208808 9 C s 253 2.112798 10 N s 124 -1.697218 5 C py 410 1.684082 18 H s 41 1.639702 2 N s 337 -1.591481 13 C pz Vector 301 Occ=0.000000D+00 E= 3.613490D+00 MO Center= 1.0D+00, -1.2D-01, 2.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.539071 6 C s 95 4.299570 4 C s 228 -2.977178 9 C py 41 -2.773934 2 N s 174 2.707888 7 C py 172 -2.531981 7 C s 257 2.305425 10 N s 226 1.763010 9 C s 203 -1.747205 8 O s 334 -1.698189 13 C s Vector 302 Occ=0.000000D+00 E= 3.645572D+00 MO Center= 8.9D-01, -2.6D-02, 2.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.297977 6 C s 149 -3.961276 6 C s 95 3.626410 4 C s 172 -2.831011 7 C s 146 -2.614225 6 C px 174 1.778740 7 C py 227 -1.577861 9 C px 178 -1.473053 7 C py 123 1.459908 5 C px 199 1.409156 8 O s Vector 303 Occ=0.000000D+00 E= 3.682701D+00 MO Center= 8.8D-01, -4.3D-01, 8.3D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.359495 4 C s 118 -2.380539 5 C s 95 -1.927310 4 C s 336 1.778984 13 C py 149 1.752299 6 C s 227 1.205264 9 C px 335 -1.210898 13 C px 145 1.057446 6 C s 420 -1.010724 19 H s 226 -0.998952 9 C s Vector 304 Occ=0.000000D+00 E= 3.689787D+00 MO Center= 3.8D-01, -5.0D-02, 1.7D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.882872 6 C s 91 3.645623 4 C s 95 -3.527876 4 C s 227 -3.247827 9 C px 253 -2.988479 10 N s 37 -2.539060 2 N s 365 -2.163113 14 O s 337 -2.126190 13 C pz 361 -2.051517 14 O s 231 -1.985527 9 C px Vector 305 Occ=0.000000D+00 E= 3.697195D+00 MO Center= 1.1D+00, -1.6D-01, 2.3D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.955252 9 C s 92 2.902462 4 C px 149 2.842089 6 C s 91 2.572037 4 C s 145 -2.571389 6 C s 336 -2.410731 13 C py 95 -2.317396 4 C s 93 -1.752626 4 C py 120 1.716001 5 C py 119 1.655995 5 C px Vector 306 Occ=0.000000D+00 E= 3.721605D+00 MO Center= 8.4D-01, -3.4D-01, 1.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.166159 6 C s 118 -7.378938 5 C s 226 -3.930180 9 C s 149 -3.047900 6 C s 120 -2.828062 5 C py 95 2.450949 4 C s 146 -2.393147 6 C px 91 1.958931 4 C s 410 1.749490 18 H s 257 1.623769 10 N s Vector 307 Occ=0.000000D+00 E= 3.755719D+00 MO Center= 5.5D-01, -4.0D-01, -5.4D-03, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.425047 5 C s 91 -4.753344 4 C s 95 4.666531 4 C s 149 -4.057575 6 C s 41 -2.742287 2 N s 334 2.521097 13 C s 93 -2.497684 4 C py 120 2.163007 5 C py 226 -1.998365 9 C s 340 1.998411 13 C py Vector 308 Occ=0.000000D+00 E= 3.760661D+00 MO Center= 6.9D-01, -1.7D-01, 1.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.894094 6 C s 118 -2.950051 5 C s 172 -2.094293 7 C s 91 -2.076707 4 C s 174 2.082303 7 C py 146 -1.817605 6 C px 149 -1.814236 6 C s 95 1.511320 4 C s 41 1.256804 2 N s 257 1.209495 10 N s Vector 309 Occ=0.000000D+00 E= 3.766523D+00 MO Center= 1.0D-01, -4.1D-02, -1.3D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 -3.826142 13 C py 172 3.508911 7 C s 93 -3.110411 4 C py 227 -2.956572 9 C px 92 2.376697 4 C px 91 -2.139806 4 C s 229 -2.025474 9 C pz 226 1.863703 9 C s 228 -1.790926 9 C py 118 -1.707617 5 C s Vector 310 Occ=0.000000D+00 E= 3.787612D+00 MO Center= 3.3D-01, -2.5D-01, -1.1D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.848445 13 C s 226 -5.139017 9 C s 337 3.920086 13 C pz 149 -3.592803 6 C s 410 -3.571508 18 H s 95 3.099486 4 C s 361 2.650340 14 O s 333 1.919441 13 C pz 91 -1.877424 4 C s 118 -1.757575 5 C s Vector 311 Occ=0.000000D+00 E= 3.808012D+00 MO Center= 5.1D-01, 1.9D-02, 2.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.539125 5 C s 172 -6.568665 7 C s 92 -5.711851 4 C px 336 4.921804 13 C py 227 3.969912 9 C px 119 -3.033222 5 C px 145 2.398027 6 C s 226 -1.999933 9 C s 93 1.940566 4 C py 229 1.876809 9 C pz Vector 312 Occ=0.000000D+00 E= 3.831440D+00 MO Center= 5.9D-01, -6.8D-01, -5.7D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.329855 4 C s 334 -2.419575 13 C s 118 -2.394706 5 C s 172 1.943180 7 C s 410 1.775533 18 H s 174 -1.708754 7 C py 149 -1.662435 6 C s 120 -1.621973 5 C py 336 1.539179 13 C py 147 -1.512039 6 C py Vector 313 Occ=0.000000D+00 E= 3.834492D+00 MO Center= 3.8D-01, -1.5D-01, 9.5D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.728744 4 C s 172 -2.962507 7 C s 334 -2.606719 13 C s 336 2.617656 13 C py 227 2.398301 9 C px 93 2.081378 4 C py 41 -1.301143 2 N s 175 1.292391 7 C pz 410 1.222676 18 H s 233 -1.132419 9 C pz Vector 314 Occ=0.000000D+00 E= 3.856758D+00 MO Center= 7.1D-01, -4.2D-01, 5.0D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -7.206834 9 C s 91 6.861541 4 C s 172 4.728852 7 C s 119 3.212184 5 C px 145 -2.883757 6 C s 227 -2.736987 9 C px 41 -2.676674 2 N s 173 -2.460715 7 C px 92 1.913660 4 C px 118 -1.861511 5 C s Vector 315 Occ=0.000000D+00 E= 3.867474D+00 MO Center= 5.3D-01, 3.8D-01, 2.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.001485 7 C s 226 -6.839750 9 C s 145 -5.962522 6 C s 334 5.452936 13 C s 118 4.864446 5 C s 174 -3.737231 7 C py 228 2.823557 9 C py 91 -2.734092 4 C s 92 -2.570742 4 C px 146 2.438700 6 C px Vector 316 Occ=0.000000D+00 E= 3.921789D+00 MO Center= 1.3D+00, 2.5D-01, 4.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 2.704275 7 C s 91 2.390799 4 C s 226 -1.981873 9 C s 334 -1.590275 13 C s 227 -1.549875 9 C px 118 -1.339897 5 C s 149 1.345003 6 C s 173 -1.342587 7 C px 95 -1.187287 4 C s 199 0.941578 8 O s Vector 317 Occ=0.000000D+00 E= 3.930714D+00 MO Center= 8.2D-01, -2.7D-02, 1.9D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -6.242249 6 C s 226 -6.224568 9 C s 334 6.244313 13 C s 172 5.914557 7 C s 118 5.730048 5 C s 91 -3.489056 4 C s 174 -3.252071 7 C py 228 2.944607 9 C py 146 2.844722 6 C px 390 -2.761152 16 H s Vector 318 Occ=0.000000D+00 E= 3.963861D+00 MO Center= 7.8D-01, 5.9D-01, 4.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.300064 13 C s 95 3.477669 4 C s 149 -3.178464 6 C s 91 -1.884914 4 C s 199 -1.642483 8 O s 173 1.583066 7 C px 231 1.588643 9 C px 172 -1.551744 7 C s 118 1.483097 5 C s 335 1.427358 13 C px Vector 319 Occ=0.000000D+00 E= 3.982108D+00 MO Center= 2.8D-01, -4.3D-01, -1.9D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.428609 6 C s 95 3.265309 4 C s 334 2.133914 13 C s 172 1.782985 7 C s 335 1.700519 13 C px 91 -1.678962 4 C s 108 1.504969 4 C d 2 145 -1.436034 6 C s 231 1.139013 9 C px 233 1.123334 9 C pz Vector 320 Occ=0.000000D+00 E= 4.011996D+00 MO Center= 9.7D-02, -4.1D-01, -5.9D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.557508 7 C s 91 -2.812136 4 C s 226 -2.769167 9 C s 118 2.575296 5 C s 227 -2.473730 9 C px 173 -2.331361 7 C px 145 -2.046486 6 C s 95 1.915043 4 C s 149 -1.913783 6 C s 119 -1.634623 5 C px Vector 321 Occ=0.000000D+00 E= 4.013228D+00 MO Center= -2.8D-01, 3.1D-01, 4.4D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.260638 6 C s 95 4.038263 4 C s 226 -3.492782 9 C s 41 -2.069005 2 N s 336 1.713926 13 C py 172 1.694005 7 C s 92 -1.667060 4 C px 231 1.633229 9 C px 334 1.634747 13 C s 118 1.467156 5 C s Vector 322 Occ=0.000000D+00 E= 4.037455D+00 MO Center= 2.0D-01, -1.9D-01, -2.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.685809 6 C s 95 4.507975 4 C s 226 3.607762 9 C s 334 -3.358025 13 C s 162 3.084834 6 C d 2 232 2.980015 9 C py 380 2.409877 15 H s 135 2.257597 5 C d 2 390 -2.167607 16 H s 91 2.119526 4 C s Vector 323 Occ=0.000000D+00 E= 4.081584D+00 MO Center= -6.0D-01, 3.0D-01, -9.6D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.660203 13 C s 227 2.751676 9 C px 91 2.394815 4 C s 226 -2.056230 9 C s 229 1.796737 9 C pz 253 1.797170 10 N s 119 1.478134 5 C px 336 1.475811 13 C py 172 -1.427641 7 C s 41 -1.420436 2 N s Vector 324 Occ=0.000000D+00 E= 4.084643D+00 MO Center= 7.1D-01, 2.0D-01, 2.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -3.276365 13 C s 118 3.241939 5 C s 149 2.973609 6 C s 95 -2.880592 4 C s 173 -2.805671 7 C px 227 -2.715435 9 C px 147 2.624124 6 C py 203 2.118713 8 O s 239 1.984900 9 C d -2 340 -1.722064 13 C py Vector 325 Occ=0.000000D+00 E= 4.103994D+00 MO Center= 1.5D+00, -4.0D-01, 1.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 2.459392 6 C s 226 2.137388 9 C s 172 -1.808577 7 C s 118 -1.673006 5 C s 173 1.348348 7 C px 147 -1.186251 6 C py 380 -1.166748 15 H s 390 -1.132641 16 H s 257 0.979174 10 N s 116 -0.959035 5 C py Vector 326 Occ=0.000000D+00 E= 4.111835D+00 MO Center= 1.6D+00, -4.5D-01, 2.4D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 2.817397 7 C s 145 -2.525397 6 C s 118 1.724422 5 C s 92 -1.614083 4 C px 41 1.603431 2 N s 380 1.470673 15 H s 334 -1.437008 13 C s 91 -1.185748 4 C s 226 -1.141301 9 C s 231 -1.126571 9 C px Vector 327 Occ=0.000000D+00 E= 4.126287D+00 MO Center= 2.4D-01, 2.3D-01, -1.0D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.113593 6 C s 95 -5.369570 4 C s 334 3.787557 13 C s 227 2.049272 9 C px 340 -1.829331 13 C py 178 1.741240 7 C py 390 1.669100 16 H s 93 -1.651588 4 C py 177 -1.655215 7 C px 92 1.605084 4 C px Vector 328 Occ=0.000000D+00 E= 4.155541D+00 MO Center= 1.6D+00, -1.5D+00, 2.5D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.382822 6 C s 95 -2.092740 4 C s 334 1.161676 13 C s 253 -1.129917 10 N s 177 -1.112309 7 C px 227 -1.092928 9 C px 93 -0.957838 4 C py 173 -0.883721 7 C px 385 -0.883291 15 H pz 97 -0.859556 4 C py Vector 329 Occ=0.000000D+00 E= 4.168982D+00 MO Center= 8.2D-01, -5.1D-01, 8.5D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.427471 6 C s 95 -2.317218 4 C s 257 -2.188079 10 N s 173 -1.820375 7 C px 227 -1.779638 9 C px 253 -1.686089 10 N s 118 -1.663217 5 C s 226 1.620502 9 C s 177 -1.611194 7 C px 91 1.562039 4 C s Vector 330 Occ=0.000000D+00 E= 4.204538D+00 MO Center= 1.2D+00, 4.3D-01, 4.6D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 -3.768705 7 C s 91 3.699385 4 C s 334 -2.907340 13 C s 226 2.877366 9 C s 228 -2.677612 9 C py 257 2.529116 10 N s 37 -2.482490 2 N s 95 -2.442857 4 C s 149 2.143850 6 C s 253 1.954405 10 N s Vector 331 Occ=0.000000D+00 E= 4.241925D+00 MO Center= -2.9D-01, 2.7D-01, -4.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.840548 4 C s 118 -2.980837 5 C s 334 -2.955028 13 C s 149 2.460975 6 C s 253 2.247065 10 N s 95 -2.166920 4 C s 228 -1.802799 9 C py 172 1.705138 7 C s 226 -1.695612 9 C s 37 -1.621256 2 N s Vector 332 Occ=0.000000D+00 E= 4.277389D+00 MO Center= 3.9D-01, -1.3D-01, 9.2D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.001164 6 C s 91 2.357384 4 C s 334 -2.264599 13 C s 335 -1.974620 13 C px 41 -1.829067 2 N s 172 -1.687381 7 C s 337 -1.502924 13 C pz 93 1.479188 4 C py 174 1.341593 7 C py 37 1.326357 2 N s Vector 333 Occ=0.000000D+00 E= 4.299565D+00 MO Center= 5.2D-01, 3.9D-01, -6.0D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.927388 7 C s 226 -6.296458 9 C s 91 -2.902044 4 C s 334 2.402839 13 C s 380 2.410989 15 H s 41 2.256110 2 N s 335 2.204590 13 C px 145 -1.976647 6 C s 199 -1.970150 8 O s 253 1.781463 10 N s Vector 334 Occ=0.000000D+00 E= 4.353686D+00 MO Center= 1.2D+00, 6.6D-01, 4.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.516915 6 C s 95 4.209037 4 C s 145 -2.775408 6 C s 150 2.083663 6 C px 178 -1.983112 7 C py 401 -1.928153 17 H s 203 1.810664 8 O s 231 1.716394 9 C px 131 -1.663356 5 C d -2 162 -1.648705 6 C d 2 Vector 335 Occ=0.000000D+00 E= 4.365359D+00 MO Center= 2.5D-01, -4.6D-01, -9.3D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.299000 6 C s 118 -6.481416 5 C s 172 -5.850638 7 C s 334 -5.482205 13 C s 226 5.197077 9 C s 91 4.292983 4 C s 174 2.872543 7 C py 146 -2.621115 6 C px 228 -2.501327 9 C py 120 -2.455320 5 C py Vector 336 Occ=0.000000D+00 E= 4.392562D+00 MO Center= 5.5D-01, 2.6D-01, 2.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.931105 6 C s 95 4.274405 4 C s 149 -4.062582 6 C s 118 -4.010744 5 C s 390 -3.099031 16 H s 162 2.834905 6 C d 2 91 2.568009 4 C s 334 -2.103597 13 C s 185 -2.091177 7 C d -2 120 -2.050347 5 C py Vector 337 Occ=0.000000D+00 E= 4.417405D+00 MO Center= -7.6D-01, 6.6D-01, -9.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.277036 6 C s 95 4.898881 4 C s 118 -4.547308 5 C s 226 4.527772 9 C s 91 2.900749 4 C s 173 2.485015 7 C px 172 -2.390632 7 C s 334 -2.256961 13 C s 227 1.930815 9 C px 421 -1.884255 19 H s Vector 338 Occ=0.000000D+00 E= 4.428811D+00 MO Center= 7.7D-01, -7.0D-01, -1.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.339536 7 C s 118 4.553750 5 C s 119 -3.653442 5 C px 92 -3.256666 4 C px 145 -3.089097 6 C s 91 -2.675398 4 C s 147 -2.672221 6 C py 226 -2.258298 9 C s 336 2.169715 13 C py 93 1.619636 4 C py Vector 339 Occ=0.000000D+00 E= 4.452326D+00 MO Center= 1.0D+00, -1.8D-01, -6.8D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.352129 4 C s 173 -5.157067 7 C px 147 4.697921 6 C py 226 -4.647914 9 C s 119 3.762801 5 C px 145 3.290253 6 C s 174 2.989591 7 C py 227 -2.792478 9 C px 118 -2.438612 5 C s 92 2.281869 4 C px Vector 340 Occ=0.000000D+00 E= 4.499625D+00 MO Center= -8.6D-01, -8.8D-02, 2.5D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 7.595493 13 C py 91 6.596095 4 C s 93 4.827926 4 C py 95 -4.183649 4 C s 149 3.702218 6 C s 227 3.633365 9 C px 335 -3.177087 13 C px 120 -2.374983 5 C py 172 -2.186852 7 C s 41 2.171802 2 N s Vector 341 Occ=0.000000D+00 E= 4.538691D+00 MO Center= 9.9D-01, 2.2D-01, 3.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.681965 5 C s 145 -4.599555 6 C s 173 -4.553072 7 C px 226 -4.201904 9 C s 147 4.078857 6 C py 172 3.725309 7 C s 227 -3.630048 9 C px 119 2.760089 5 C px 120 2.637113 5 C py 174 2.398600 7 C py Vector 342 Occ=0.000000D+00 E= 4.625188D+00 MO Center= -6.1D-02, -3.1D-01, 8.1D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 3.020888 4 C px 336 -2.541715 13 C py 119 2.456653 5 C px 173 -2.410551 7 C px 177 -1.844484 7 C px 93 -1.797007 4 C py 258 -1.805770 10 N px 227 -1.777922 9 C px 147 1.630518 6 C py 311 1.560616 12 O s Vector 343 Occ=0.000000D+00 E= 4.658743D+00 MO Center= -1.7D-01, 1.6D-01, 1.9D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.498933 13 C s 145 -2.617530 6 C s 95 -2.544527 4 C s 149 2.551723 6 C s 284 2.274500 11 O s 119 2.242593 5 C px 185 -2.002687 7 C d -2 14 -1.925839 1 O s 227 1.926912 9 C px 42 1.739500 2 N px Vector 344 Occ=0.000000D+00 E= 4.698244D+00 MO Center= -4.8D-02, -3.5D-01, -3.5D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.398757 6 C s 149 -2.265280 6 C s 95 2.177118 4 C s 231 1.940275 9 C px 336 1.906586 13 C py 390 -1.860143 16 H s 14 1.576418 1 O s 42 -1.575988 2 N px 150 1.470600 6 C px 334 -1.381610 13 C s Vector 345 Occ=0.000000D+00 E= 4.761072D+00 MO Center= 7.3D-01, -8.5D-01, 9.2D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.748382 5 C s 149 -5.049039 6 C s 95 4.922282 4 C s 91 -4.194413 4 C s 145 -4.201819 6 C s 380 -3.709360 15 H s 131 -2.525625 5 C d -2 174 -2.231971 7 C py 178 -2.009462 7 C py 162 -1.949452 6 C d 2 Vector 346 Occ=0.000000D+00 E= 4.898194D+00 MO Center= 2.2D-01, 1.1D+00, 5.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 6.451790 9 C s 253 -4.374907 10 N s 145 -2.851176 6 C s 150 -2.057628 6 C px 390 1.964923 16 H s 257 -1.916742 10 N s 334 -1.884706 13 C s 149 1.584475 6 C s 172 -1.528490 7 C s 231 -1.488989 9 C px Vector 347 Occ=0.000000D+00 E= 4.902024D+00 MO Center= -4.1D-01, -1.3D+00, -3.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.145285 4 C s 37 -3.901311 2 N s 95 -3.617065 4 C s 149 3.439360 6 C s 253 1.860612 10 N s 334 -1.794142 13 C s 226 -1.654038 9 C s 89 -1.548576 4 C py 39 -1.474477 2 N py 231 -1.458869 9 C px Vector 348 Occ=0.000000D+00 E= 5.029101D+00 MO Center= -4.7D-01, 1.0D+00, 3.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.925456 9 C s 334 -2.194943 13 C s 91 1.837444 4 C s 145 1.419411 6 C s 253 -1.297468 10 N s 337 -0.992264 13 C pz 118 -0.971518 5 C s 120 -0.927609 5 C py 149 0.922856 6 C s 124 -0.875087 5 C py Vector 349 Occ=0.000000D+00 E= 5.039127D+00 MO Center= -6.5D-01, -1.8D+00, -5.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -1.804899 6 C s 95 1.728911 4 C s 226 -1.410617 9 C s 48 0.894644 2 N d 1 172 0.873644 7 C s 53 -0.867364 2 N d 1 37 -0.713643 2 N s 145 -0.672076 6 C s 334 0.655379 13 C s 178 -0.585405 7 C py Vector 350 Occ=0.000000D+00 E= 5.052334D+00 MO Center= 6.7D-01, -4.0D-01, 1.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.166173 6 C s 334 -3.934827 13 C s 91 2.186711 4 C s 174 2.141755 7 C py 149 1.873803 6 C s 228 -1.661049 9 C py 226 1.558731 9 C s 172 -1.402513 7 C s 257 1.357685 10 N s 124 -1.334162 5 C py Vector 351 Occ=0.000000D+00 E= 5.067736D+00 MO Center= -6.6D-01, 2.7D-01, 1.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 2.059863 7 C s 226 -2.063368 9 C s 95 -1.834053 4 C s 149 1.788586 6 C s 334 -0.966351 13 C s 227 -0.864699 9 C px 253 0.860673 10 N s 91 0.740929 4 C s 37 -0.712006 2 N s 145 -0.698352 6 C s Vector 352 Occ=0.000000D+00 E= 5.072945D+00 MO Center= -4.1D-01, -4.8D-01, -6.5D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.378054 7 C s 410 1.010483 18 H s 226 -1.003176 9 C s 145 -0.923591 6 C s 149 -0.756505 6 C s 411 0.738122 18 H s 124 0.707688 5 C py 232 0.686277 9 C py 334 -0.684784 13 C s 227 -0.677610 9 C px Vector 353 Occ=0.000000D+00 E= 5.189026D+00 MO Center= 1.2D+00, 1.6D+00, 1.0D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.997912 4 C s 149 -2.929997 6 C s 340 1.201861 13 C py 179 -1.108905 7 C pz 198 1.112139 8 O pz 177 1.066271 7 C px 311 -0.948067 12 O s 233 0.915233 9 C pz 194 -0.891636 8 O pz 202 -0.860004 8 O pz Vector 354 Occ=0.000000D+00 E= 5.206224D+00 MO Center= 5.0D-01, -1.4D+00, -1.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.300609 5 C s 226 -1.729306 9 C s 14 1.445081 1 O s 145 -1.431802 6 C s 336 1.384432 13 C py 124 -1.368386 5 C py 334 -1.205203 13 C s 68 -1.075243 3 O s 172 1.080505 7 C s 332 1.075350 13 C py Vector 355 Occ=0.000000D+00 E= 5.219950D+00 MO Center= -2.6D-01, -5.0D-01, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.925241 6 C s 95 2.747853 4 C s 231 1.187718 9 C px 9 0.968447 1 O pz 233 0.902946 9 C pz 178 -0.848781 7 C py 5 -0.790150 1 O pz 179 -0.693076 7 C pz 306 -0.663473 12 O pz 13 -0.606435 1 O pz Vector 356 Occ=0.000000D+00 E= 5.226185D+00 MO Center= 8.1D-02, 1.1D-02, 3.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 1.260439 12 O s 233 1.078262 9 C pz 259 -1.042805 10 N py 341 -1.047235 13 C pz 232 0.996318 9 C py 257 -0.818890 10 N s 9 -0.812181 1 O pz 336 -0.711939 13 C py 179 -0.684604 7 C pz 334 -0.674411 13 C s Vector 357 Occ=0.000000D+00 E= 5.229058D+00 MO Center= -1.0D-01, 7.3D-02, 1.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.298573 4 C s 149 -2.257124 6 C s 226 -1.812864 9 C s 336 1.521636 13 C py 91 1.275838 4 C s 92 -1.264891 4 C px 37 -1.076153 2 N s 332 1.056379 13 C py 143 -1.041521 6 C py 253 1.032146 10 N s Vector 358 Occ=0.000000D+00 E= 5.239294D+00 MO Center= -8.9D-01, -1.1D+00, -3.6D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.776337 4 C s 149 -2.743683 6 C s 68 1.654281 3 O s 226 -1.422172 9 C s 42 1.398889 2 N px 91 1.324454 4 C s 336 1.259508 13 C py 124 1.098041 5 C py 232 1.069877 9 C py 177 1.064029 7 C px Vector 359 Occ=0.000000D+00 E= 5.247528D+00 MO Center= -1.5D+00, -8.6D-01, -4.4D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.014156 6 C s 95 3.844996 4 C s 178 -1.614578 7 C py 68 1.488801 3 O s 118 -1.347876 5 C s 284 1.315420 11 O s 232 1.268554 9 C py 177 1.249491 7 C px 41 -1.242680 2 N s 63 -1.125205 3 O pz Vector 360 Occ=0.000000D+00 E= 5.261554D+00 MO Center= -1.2D+00, 1.1D+00, 1.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.163215 3 O s 42 1.771779 2 N px 14 -1.294845 1 O s 336 0.994733 13 C py 258 0.947188 10 N px 279 0.909840 11 O pz 41 -0.902680 2 N s 311 -0.882370 12 O s 123 0.876455 5 C px 283 -0.809015 11 O pz Vector 361 Occ=0.000000D+00 E= 5.267811D+00 MO Center= -1.6D-01, 1.8D+00, 8.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 3.013809 12 O s 149 -1.995396 6 C s 259 -1.914592 10 N py 95 1.780091 4 C s 260 -1.762117 10 N pz 226 -1.676576 9 C s 253 1.627313 10 N s 284 -1.603500 11 O s 91 1.320661 4 C s 227 1.266020 9 C px Vector 362 Occ=0.000000D+00 E= 5.285330D+00 MO Center= 3.6D-01, -2.1D+00, -3.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.451060 6 C s 95 -4.922982 4 C s 14 3.433443 1 O s 43 2.974066 2 N py 68 -2.365786 3 O s 123 -2.092913 5 C px 42 -1.821073 2 N px 177 -1.826702 7 C px 232 -1.737041 9 C py 97 -1.695702 4 C py Vector 363 Occ=0.000000D+00 E= 5.317315D+00 MO Center= -7.3D-01, -1.4D+00, -5.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.828264 6 C s 95 -3.307293 4 C s 41 -3.003727 2 N s 68 1.772703 3 O s 37 1.656689 2 N s 104 -1.637947 4 C d -2 380 -1.591147 15 H s 177 -1.392004 7 C px 226 1.388280 9 C s 135 -1.231822 5 C d 2 Vector 364 Occ=0.000000D+00 E= 5.335817D+00 MO Center= -4.8D-01, 8.5D-01, 2.6D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 2.728350 11 O s 258 2.028128 10 N px 257 -1.948690 10 N s 118 1.599634 5 C s 226 -1.584965 9 C s 340 1.409476 13 C py 91 -1.241518 4 C s 336 -1.235808 13 C py 93 -1.219766 4 C py 145 -1.133159 6 C s Vector 365 Occ=0.000000D+00 E= 5.342535D+00 MO Center= -6.6D-01, 6.0D-01, 9.2D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.797591 4 C s 284 4.122461 11 O s 149 -4.093976 6 C s 257 -3.321681 10 N s 340 3.233117 13 C py 258 2.914607 10 N px 91 2.428687 4 C s 226 2.181520 9 C s 172 -2.094513 7 C s 177 2.104627 7 C px Vector 366 Occ=0.000000D+00 E= 5.389510D+00 MO Center= 1.2D-01, -4.0D-01, 3.1D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 2.102747 10 N s 143 1.943924 6 C py 115 1.817273 5 C px 88 1.589659 4 C px 169 -1.570294 7 C px 223 -1.562801 9 C px 41 -1.506197 2 N s 149 -1.412634 6 C s 173 -1.241791 7 C px 95 1.203363 4 C s Vector 367 Occ=0.000000D+00 E= 5.411161D+00 MO Center= -8.6D-01, 2.1D-01, -1.5D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -2.778793 3 O s 41 2.602722 2 N s 340 2.152208 13 C py 42 -2.099876 2 N px 336 -2.092548 13 C py 91 -1.487424 4 C s 339 1.465038 13 C px 358 -1.267269 14 O px 93 -1.198175 4 C py 412 1.160256 18 H s Vector 368 Occ=0.000000D+00 E= 5.651812D+00 MO Center= -6.3D-01, 3.9D-01, 9.9D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.932042 13 C s 95 2.743436 4 C s 41 -2.470577 2 N s 149 -2.342047 6 C s 257 -2.227811 10 N s 228 1.872194 9 C py 93 -1.764808 4 C py 232 1.557687 9 C py 255 1.494483 10 N py 50 -1.418695 2 N d -2 Vector 369 Occ=0.000000D+00 E= 5.675356D+00 MO Center= -7.6D-01, 5.3D-01, -1.5D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.423405 10 N s 149 -2.029798 6 C s 311 -1.914509 12 O s 172 -1.867247 7 C s 231 1.720737 9 C px 173 1.576552 7 C px 95 1.549249 4 C s 227 1.495638 9 C px 226 1.460100 9 C s 334 -1.455420 13 C s Vector 370 Occ=0.000000D+00 E= 5.691796D+00 MO Center= -5.7D-01, -1.6D-01, -8.1D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.085004 2 N s 93 1.982521 4 C py 172 1.877802 7 C s 39 1.780788 2 N py 255 1.569967 10 N py 97 1.429215 4 C py 50 1.411309 2 N d -2 149 -1.396740 6 C s 257 -1.391335 10 N s 95 1.368334 4 C s Vector 371 Occ=0.000000D+00 E= 5.724014D+00 MO Center= -8.6D-01, 1.4D-01, -1.0D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.577561 9 C s 118 -1.876507 5 C s 257 -1.780469 10 N s 334 -1.672302 13 C s 41 1.569294 2 N s 91 1.502136 4 C s 361 -1.421568 14 O s 341 1.381130 13 C pz 365 1.341852 14 O s 360 -1.334295 14 O pz Vector 372 Occ=0.000000D+00 E= 5.750382D+00 MO Center= -4.4D-01, -9.5D-01, -2.0D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.224761 13 C s 54 2.184135 2 N d 2 108 1.816176 4 C d 2 311 -1.809909 12 O s 14 -1.764299 1 O s 257 1.656891 10 N s 226 1.567524 9 C s 104 1.532337 4 C d -2 172 -1.300596 7 C s 68 1.284182 3 O s Vector 373 Occ=0.000000D+00 E= 5.836755D+00 MO Center= 1.6D+00, 1.4D+00, 9.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.166126 4 C s 149 -4.034909 6 C s 199 -3.693475 8 O s 257 -3.027083 10 N s 232 2.554594 9 C py 178 -1.992798 7 C py 334 -1.825983 13 C s 172 1.767463 7 C s 91 1.757906 4 C s 174 1.677123 7 C py Vector 374 Occ=0.000000D+00 E= 6.195016D+00 MO Center= -8.5D-01, -6.6D-03, -1.2D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.005487 4 C s 95 -3.115499 4 C s 149 2.881588 6 C s 336 2.540432 13 C py 37 -1.855965 2 N s 420 -1.623108 19 H s 257 1.453414 10 N s 359 1.396414 14 O py 340 -1.353404 13 C py 253 -1.324110 10 N s Vector 375 Occ=0.000000D+00 E= 6.213651D+00 MO Center= -7.2D-01, 1.0D+00, -1.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.301644 9 C s 334 -2.577833 13 C s 253 -2.558345 10 N s 41 2.475218 2 N s 95 -2.478384 4 C s 336 -2.373947 13 C py 257 2.232457 10 N s 149 2.208879 6 C s 280 2.060099 11 O s 227 -1.867125 9 C px Vector 376 Occ=0.000000D+00 E= 6.246036D+00 MO Center= -8.4D-01, -8.6D-01, -3.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 2.884512 2 N s 95 2.818414 4 C s 149 -2.761827 6 C s 41 -2.463848 2 N s 91 -2.317709 4 C s 253 -2.217874 10 N s 226 1.967969 9 C s 64 -1.896111 3 O s 10 -1.815449 1 O s 257 1.632256 10 N s Vector 377 Occ=0.000000D+00 E= 6.346401D+00 MO Center= 2.0D+00, 1.5D+00, 1.1D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.721722 6 C s 95 -2.431806 4 C s 196 1.954857 8 O px 185 1.836792 7 C d -2 162 -1.605310 6 C d 2 390 1.513854 16 H s 227 1.322111 9 C px 172 -1.295799 7 C s 177 -1.248274 7 C px 170 1.135793 7 C py Vector 378 Occ=0.000000D+00 E= 6.506309D+00 MO Center= -7.6D-01, 1.6D+00, 6.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 3.169502 12 O s 280 -2.532863 11 O s 311 -2.405094 12 O s 227 2.070481 9 C px 284 1.788162 11 O s 172 -1.635769 7 C s 254 -1.566163 10 N px 258 1.483396 10 N px 334 1.487885 13 C s 250 -1.447290 10 N px Vector 379 Occ=0.000000D+00 E= 6.519188D+00 MO Center= -9.4D-01, -1.9D+00, -5.3D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.146847 13 C s 64 -3.031280 3 O s 10 2.824085 1 O s 118 -2.170102 5 C s 38 -2.000833 2 N px 92 1.972646 4 C px 14 -1.901996 1 O s 68 1.885635 3 O s 34 -1.796020 2 N px 93 -1.530437 4 C py Vector 380 Occ=0.000000D+00 E= 6.931038D+00 MO Center= -3.8D-01, -3.4D+00, -7.9D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.865356 1 O d 1 20 -0.429030 1 O d 0 26 -0.425564 1 O d 1 41 -0.415397 2 N s 73 0.360421 3 O d -1 19 -0.323318 1 O d -1 91 0.314967 4 C s 149 -0.301356 6 C s 337 0.258763 13 C pz 95 0.240094 4 C s Vector 381 Occ=0.000000D+00 E= 6.941185D+00 MO Center= -2.8D-01, 2.9D+00, 1.3D+00, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -0.783927 13 C s 318 0.721026 12 O d 1 257 0.622336 10 N s 319 0.588568 12 O d 2 228 -0.489721 9 C py 149 -0.473539 6 C s 316 0.408911 12 O d -1 254 0.394621 10 N px 323 -0.355967 12 O d 1 315 0.338789 12 O d -2 Vector 382 Occ=0.000000D+00 E= 6.961626D+00 MO Center= -1.7D+00, -2.5D+00, -9.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.575778 6 C s 95 -1.201120 4 C s 73 -0.997275 3 O d -1 92 0.719468 4 C px 336 -0.707364 13 C py 231 -0.652928 9 C px 226 0.629382 9 C s 118 -0.592416 5 C s 257 -0.580655 10 N s 178 0.556877 7 C py Vector 383 Occ=0.000000D+00 E= 6.990830D+00 MO Center= -1.5D+00, 2.1D+00, 2.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.932300 6 C s 340 -0.812289 13 C py 95 -0.803512 4 C s 290 0.639795 11 O d 0 289 0.545188 11 O d -1 365 -0.543594 14 O s 421 0.500528 19 H s 118 -0.493279 5 C s 336 -0.489251 13 C py 97 0.468146 4 C py Vector 384 Occ=0.000000D+00 E= 7.021382D+00 MO Center= -9.3D-01, -1.4D+00, -3.9D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.407140 13 C s 41 -1.176728 2 N s 257 -0.903260 10 N s 93 -0.834006 4 C py 118 -0.803798 5 C s 226 0.706092 9 C s 380 0.625080 15 H s 232 0.587452 9 C py 74 -0.559514 3 O d 0 39 -0.516594 2 N py Vector 385 Occ=0.000000D+00 E= 7.025653D+00 MO Center= 1.0D-01, 1.4D+00, 8.9D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.761649 7 C s 227 -1.251165 9 C px 257 1.163078 10 N s 280 1.026310 11 O s 336 -1.025800 13 C py 229 -0.931137 9 C pz 254 0.923128 10 N px 228 -0.851679 9 C py 173 -0.703661 7 C px 41 -0.684804 2 N s Vector 386 Occ=0.000000D+00 E= 7.044230D+00 MO Center= 1.7D+00, 1.5D+00, 1.1D+00, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 210 0.741514 8 O d 1 208 0.594929 8 O d -1 226 -0.520961 9 C s 311 0.496159 12 O s 215 -0.465108 8 O d 1 334 0.461630 13 C s 38 -0.435229 2 N px 211 0.427752 8 O d 2 64 -0.421401 3 O s 118 -0.412900 5 C s Vector 387 Occ=0.000000D+00 E= 7.055441D+00 MO Center= -8.5D-01, -2.1D+00, -7.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.422773 5 C s 172 1.613336 7 C s 227 -1.552279 9 C px 145 -1.492460 6 C s 10 -1.320975 1 O s 38 1.262324 2 N px 91 -1.243845 4 C s 64 1.232248 3 O s 334 -1.197676 13 C s 336 -1.114830 13 C py Vector 388 Occ=0.000000D+00 E= 7.085777D+00 MO Center= -1.3D+00, 1.8D+00, 7.6D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 2.970973 13 C py 226 -2.086983 9 C s 93 1.841330 4 C py 172 1.328447 7 C s 91 1.261343 4 C s 92 -1.221549 4 C px 307 -1.130664 12 O s 118 1.065710 5 C s 228 0.944919 9 C py 284 -0.924344 11 O s Vector 389 Occ=0.000000D+00 E= 7.106538D+00 MO Center= 1.5D+00, 1.9D+00, 1.1D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.830446 6 C s 95 0.761934 4 C s 118 -0.730536 5 C s 209 0.688386 8 O d 0 172 -0.652645 7 C s 208 0.542682 8 O d -1 334 0.542612 13 C s 93 -0.511271 4 C py 336 -0.501097 13 C py 92 0.472435 4 C px Vector 390 Occ=0.000000D+00 E= 7.118856D+00 MO Center= -8.5D-01, -1.3D+00, -3.8D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 0.673066 9 C s 336 -0.674260 13 C py 19 0.668115 1 O d -1 75 0.534649 3 O d 1 93 -0.506544 4 C py 337 -0.498348 13 C pz 91 -0.494595 4 C s 334 0.493203 13 C s 24 -0.470128 1 O d -1 361 -0.420957 14 O s Vector 391 Occ=0.000000D+00 E= 7.121817D+00 MO Center= -9.5D-01, 7.6D-01, 1.8D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -1.327589 6 C s 95 1.274648 4 C s 172 -0.962260 7 C s 227 0.654080 9 C px 226 0.636678 9 C s 118 -0.548272 5 C s 173 0.510582 7 C px 291 0.500787 11 O d 1 178 -0.490232 7 C py 232 0.480673 9 C py Vector 392 Occ=0.000000D+00 E= 7.152969D+00 MO Center= -8.1D-01, 1.4D+00, 3.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 1.000491 9 C s 172 -0.765532 7 C s 317 -0.640368 12 O d 0 227 0.559235 9 C px 173 0.483289 7 C px 290 0.456298 11 O d 0 322 0.446524 12 O d 0 257 0.373462 10 N s 95 -0.367594 4 C s 232 -0.363155 9 C py Vector 393 Occ=0.000000D+00 E= 7.159525D+00 MO Center= -1.1D+00, -1.9D+00, -7.5D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.301722 5 C s 92 -1.101488 4 C px 334 -0.979721 13 C s 95 -0.895541 4 C s 149 0.852246 6 C s 93 0.784704 4 C py 119 -0.745979 5 C px 75 -0.705283 3 O d 1 336 0.605945 13 C py 145 -0.584276 6 C s Vector 394 Occ=0.000000D+00 E= 7.173713D+00 MO Center= -1.0D+00, 7.2D-01, -8.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.370452 13 C s 92 1.783013 4 C px 118 -1.665405 5 C s 172 -1.653703 7 C s 149 -1.554186 6 C s 95 1.407546 4 C s 227 1.381164 9 C px 337 0.937296 13 C pz 119 0.907914 5 C px 93 -0.834807 4 C py Vector 395 Occ=0.000000D+00 E= 7.237379D+00 MO Center= -1.1D+00, 1.6D-01, -2.9D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 0.869395 9 C px 38 0.572116 2 N px 254 -0.568292 10 N px 256 -0.565098 10 N pz 39 -0.559556 2 N py 255 -0.553219 10 N py 307 0.524841 12 O s 72 -0.510737 3 O d -2 172 -0.495097 7 C s 92 -0.443278 4 C px Vector 396 Occ=0.000000D+00 E= 7.256587D+00 MO Center= -1.0D+00, -2.1D-01, -2.1D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.185590 5 C s 172 1.070205 7 C s 145 -1.023616 6 C s 91 -0.806965 4 C s 68 -0.683867 3 O s 226 -0.668626 9 C s 95 -0.601145 4 C s 149 0.603900 6 C s 284 -0.601929 11 O s 146 0.596343 6 C px Vector 397 Occ=0.000000D+00 E= 7.290463D+00 MO Center= -8.6D-02, -1.8D-01, -7.9D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.471753 7 C s 226 -2.238562 9 C s 336 1.765462 13 C py 199 -1.438343 8 O s 145 -1.408331 6 C s 118 1.324765 5 C s 228 1.159337 9 C py 257 1.098079 10 N s 203 -1.053088 8 O s 92 -1.039691 4 C px Vector 398 Occ=0.000000D+00 E= 7.310305D+00 MO Center= 1.2D+00, 1.1D+00, 5.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.489500 7 C s 199 -3.029310 8 O s 145 -2.519713 6 C s 149 1.818970 6 C s 201 1.581988 8 O py 203 -1.397738 8 O s 95 -1.278223 4 C s 400 1.206943 17 H s 178 1.160700 7 C py 336 -0.921222 13 C py Vector 399 Occ=0.000000D+00 E= 7.338933D+00 MO Center= -3.9D-01, 1.6D+00, -1.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.209195 9 C s 172 -1.798383 7 C s 365 -1.518489 14 O s 199 1.467418 8 O s 257 -1.411915 10 N s 361 -1.390902 14 O s 255 1.258771 10 N py 254 -1.124909 10 N px 228 0.990146 9 C py 203 0.925460 8 O s Vector 400 Occ=0.000000D+00 E= 7.376604D+00 MO Center= -9.5D-01, -6.8D-01, -7.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.742432 4 C s 41 -2.171626 2 N s 95 1.920627 4 C s 149 -1.867412 6 C s 37 -1.727232 2 N s 253 -1.653327 10 N s 39 -1.516457 2 N py 92 -1.247591 4 C px 172 -1.172153 7 C s 336 1.149568 13 C py Vector 401 Occ=0.000000D+00 E= 7.390140D+00 MO Center= -9.6D-01, 8.1D-02, -1.1D+00, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.177217 4 C s 226 -2.184887 9 C s 361 -1.884176 14 O s 334 1.762847 13 C s 336 1.753805 13 C py 257 1.640760 10 N s 365 -1.623927 14 O s 149 1.297388 6 C s 39 -1.087776 2 N py 253 1.079400 10 N s Vector 402 Occ=0.000000D+00 E= 7.414585D+00 MO Center= -1.2D+00, 5.6D-01, -9.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.546272 9 C s 257 -2.463611 10 N s 253 -2.418575 10 N s 284 2.147247 11 O s 91 -2.134630 4 C s 336 -1.942425 13 C py 41 1.851986 2 N s 227 -1.516832 9 C px 68 -1.488477 3 O s 37 1.320280 2 N s Vector 403 Occ=0.000000D+00 E= 7.442640D+00 MO Center= 5.8D-01, 2.2D+00, 1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 3.062662 10 N s 311 -2.896263 12 O s 307 -2.036094 12 O s 255 1.298968 10 N py 258 1.276475 10 N px 309 1.085699 12 O py 284 1.049177 11 O s 260 1.032423 10 N pz 37 -0.994901 2 N s 310 0.973215 12 O pz Vector 404 Occ=0.000000D+00 E= 7.462062D+00 MO Center= -7.5D-01, -2.9D+00, -7.9D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 5.422173 2 N s 10 -2.337100 1 O s 149 2.132851 6 C s 14 -2.122137 1 O s 95 -1.965530 4 C s 91 -1.734525 4 C s 64 -1.573087 3 O s 12 -1.501287 1 O py 119 -1.156060 5 C px 65 -1.111278 3 O px Vector 405 Occ=0.000000D+00 E= 7.483135D+00 MO Center= -1.4D+00, -3.0D-01, -3.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.880535 1 O s 68 -2.872814 3 O s 284 2.399222 11 O s 38 -2.186628 2 N px 92 2.118614 4 C px 42 -2.015160 2 N px 311 -1.940788 12 O s 254 1.844133 10 N px 280 1.852478 11 O s 64 -1.794698 3 O s Vector 406 Occ=0.000000D+00 E= 7.497694D+00 MO Center= -4.2D-03, 1.1D+00, 6.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 3.093600 12 O s 172 -2.636764 7 C s 334 2.448638 13 C s 118 -2.386390 5 C s 68 -2.358655 3 O s 284 -2.315352 11 O s 254 -2.166614 10 N px 307 1.960412 12 O s 227 1.858680 9 C px 92 1.819097 4 C px Vector 407 Occ=0.000000D+00 E= 7.510946D+00 MO Center= -1.2D-01, 8.5D-01, 3.5D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 3.738800 10 N s 14 2.855559 1 O s 68 -2.474652 3 O s 95 2.452944 4 C s 149 -2.214564 6 C s 38 -2.084379 2 N px 42 -2.085035 2 N px 92 2.067509 4 C px 172 -1.866940 7 C s 280 -1.799851 11 O s Vector 408 Occ=0.000000D+00 E= 7.650264D+00 MO Center= 2.0D+00, 1.9D+00, 1.2D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.604342 4 C s 149 -2.541788 6 C s 145 2.401221 6 C s 174 2.365453 7 C py 200 2.336382 8 O px 400 -2.272955 17 H s 334 -1.851983 13 C s 203 -1.703281 8 O s 253 1.606080 10 N s 177 1.567884 7 C px Vector 409 Occ=0.000000D+00 E= 7.713468D+00 MO Center= -8.1D-01, 4.1D-01, -1.7D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 2.258970 14 O s 420 2.137502 19 H s 334 -1.787423 13 C s 363 -1.567903 14 O py 340 -1.226959 13 C py 232 1.212312 9 C py 149 -1.170464 6 C s 362 1.069159 14 O px 231 1.026360 9 C px 364 0.998398 14 O pz Vector 410 Occ=0.000000D+00 E= 2.397831D+01 MO Center= 1.0D+00, -4.3D-01, 1.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.833735 4 C s 149 -1.560370 6 C s 137 1.087074 6 C s 334 -1.080800 13 C s 110 1.075035 5 C s 136 -0.996451 6 C s 109 -0.984328 5 C s 83 0.955444 4 C s 164 0.883411 7 C s 82 -0.874831 4 C s Vector 411 Occ=0.000000D+00 E= 2.421166D+01 MO Center= -1.1D-01, -1.7D-01, -1.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.928638 13 C s 326 1.640685 13 C s 325 -1.488225 13 C s 149 -1.045381 6 C s 83 -1.006550 4 C s 95 1.009888 4 C s 93 -0.948063 4 C py 82 0.913926 4 C s 218 -0.886895 9 C s 217 0.805136 9 C s Vector 412 Occ=0.000000D+00 E= 2.428903D+01 MO Center= 9.5D-01, 1.9D-01, 3.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 164 1.593420 7 C s 163 -1.437351 7 C s 218 0.976716 9 C s 83 -0.966412 4 C s 217 -0.882303 9 C s 82 0.873770 4 C s 168 -0.837915 7 C s 95 0.817417 4 C s 257 -0.777521 10 N s 149 -0.719591 6 C s Vector 413 Occ=0.000000D+00 E= 2.430606D+01 MO Center= 8.4D-01, 2.9D-01, 3.6D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 1.361066 9 C s 217 -1.231212 9 C s 164 -1.181183 7 C s 163 1.066551 7 C s 137 0.997095 6 C s 136 -0.903317 6 C s 83 -0.887508 4 C s 82 0.802320 4 C s 227 0.673200 9 C px 222 -0.587364 9 C s Vector 414 Occ=0.000000D+00 E= 2.433956D+01 MO Center= 1.3D+00, -1.1D+00, 3.4D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 1.705535 5 C s 109 -1.541809 5 C s 137 -1.118717 6 C s 136 1.012153 6 C s 83 -0.831189 4 C s 149 0.794835 6 C s 82 0.751983 4 C s 114 -0.749947 5 C s 95 -0.643332 4 C s 120 0.619072 5 C py Vector 415 Occ=0.000000D+00 E= 2.453706D+01 MO Center= 3.3D-01, -2.1D-01, -3.2D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 326 1.425454 13 C s 325 -1.275320 13 C s 149 1.193037 6 C s 95 -1.097165 4 C s 137 -0.955272 6 C s 118 -0.909691 5 C s 218 0.873273 9 C s 83 0.857065 4 C s 136 0.855480 6 C s 330 -0.812222 13 C s Vector 416 Occ=0.000000D+00 E= 3.583602D+01 MO Center= -6.6D-01, 3.6D-01, 1.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 245 -1.803814 10 N s 244 1.684640 10 N s 29 -1.432491 2 N s 28 1.338025 2 N s 149 0.947006 6 C s 95 -0.816981 4 C s 257 -0.799509 10 N s 227 -0.664369 9 C px 226 0.522025 9 C s 228 0.524259 9 C py Vector 417 Occ=0.000000D+00 E= 3.585497D+01 MO Center= -6.8D-01, -7.0D-01, -1.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 -1.804737 2 N s 28 1.684772 2 N s 245 1.433688 10 N s 244 -1.338211 10 N s 41 -0.908465 2 N s 118 0.731249 5 C s 93 -0.724900 4 C py 257 0.711609 10 N s 228 -0.642345 9 C py 172 -0.577739 7 C s Vector 418 Occ=0.000000D+00 E= 5.024050D+01 MO Center= -1.0D+00, 6.5D-01, 1.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.707991 10 N s 272 1.360211 11 O s 271 -1.302800 11 O s 41 1.264291 2 N s 299 1.215678 12 O s 298 -1.164384 12 O s 56 1.033236 3 O s 55 -0.989669 3 O s 2 0.884565 1 O s 1 -0.847340 1 O s Vector 419 Occ=0.000000D+00 E= 5.025483D+01 MO Center= -8.3D-01, -9.9D-01, -2.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.585638 2 N s 2 1.361029 1 O s 1 -1.303301 1 O s 56 1.299569 3 O s 55 -1.244342 3 O s 257 -1.250225 10 N s 299 -1.036438 12 O s 298 0.992360 12 O s 272 -0.853746 11 O s 271 0.817435 11 O s Vector 420 Occ=0.000000D+00 E= 5.027106D+01 MO Center= 1.7D+00, 1.7D+00, 1.1D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 -2.189699 8 O s 190 2.092787 8 O s 199 -1.017294 8 O s 174 0.750634 7 C py 145 0.736405 6 C s 173 0.727283 7 C px 118 -0.706027 5 C s 272 -0.685828 11 O s 271 0.656392 11 O s 334 -0.593982 13 C s Vector 421 Occ=0.000000D+00 E= 5.033673D+01 MO Center= -7.8D-01, 4.6D-01, -1.6D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 353 -2.253375 14 O s 352 2.154032 14 O s 361 -0.953327 14 O s 334 0.476329 13 C s 272 -0.431605 11 O s 337 -0.432387 13 C pz 271 0.412432 11 O s 357 0.396652 14 O s 364 -0.357847 14 O pz 145 0.351455 6 C s Vector 422 Occ=0.000000D+00 E= 5.036106D+01 MO Center= -9.9D-01, -6.3D-01, -1.6D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.329597 3 O s 55 -1.269886 3 O s 2 -1.210745 1 O s 1 1.156465 1 O s 299 1.053680 12 O s 272 -1.037385 11 O s 298 -1.006335 12 O s 271 0.990758 11 O s 64 0.565548 3 O s 92 -0.544315 4 C px Vector 423 Occ=0.000000D+00 E= 5.036785D+01 MO Center= -7.1D-01, 3.2D-01, 2.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 299 -1.334887 12 O s 298 1.274711 12 O s 2 -1.122665 1 O s 272 1.101111 11 O s 1 1.072175 1 O s 271 -1.051454 11 O s 56 0.997830 3 O s 55 -0.952870 3 O s 334 -0.853974 13 C s 307 -0.549918 12 O s center of mass -------------- x = -0.04125193 y = 0.02184544 z = 0.00058797 moments of inertia (a.u.) ------------------ 3487.199542951562 -190.387640397689 -438.888458411771 -190.387640397689 1802.029441422476 -875.149571623452 -438.888458411771 -875.149571623452 4107.888957352913 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -52.000000 -52.000000 103.000000 1 1 0 0 2.061530 0.809438 0.809438 0.442654 1 0 1 0 0.252311 -0.763369 -0.763369 1.779050 1 0 0 1 0.628091 0.189990 0.189990 0.248112 2 2 0 0 -62.650059 -358.371200 -358.371200 654.092341 2 1 1 0 -1.872095 -45.913628 -45.913628 89.955161 2 1 0 1 -0.160034 -117.221912 -117.221912 234.283790 2 0 2 0 -94.912706 -780.367171 -780.367171 1465.821635 2 0 1 1 -11.303828 -224.617224 -224.617224 437.930620 2 0 0 2 -67.593602 -186.210011 -186.210011 304.826420 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 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: 428 number of shells: 184 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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: 911 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=pbe0 formula=C6H5N2O6 charge=-1 mult=1 charge = -1.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.266711 -6.781053 -1.468658 0.000541 0.000553 0.000101 2 N -1.359863 -4.711275 -1.340670 0.000006 -0.000140 -0.000068 3 O -3.648260 -4.488740 -1.730838 -0.000537 0.000083 -0.000042 4 C 0.031917 -2.543708 -0.700585 0.000009 -0.000355 0.000403 5 C 2.541752 -2.777678 -0.104085 -0.000320 0.000122 -0.000210 6 C 3.928159 -0.744693 0.800671 0.000618 0.000109 0.000492 7 C 2.717095 1.551382 1.335260 -0.001179 -0.000534 0.000065 8 O 4.090859 3.430978 2.392230 -0.000023 0.000177 -0.000525 9 C 0.171718 1.865186 0.770077 0.001151 -0.000916 -0.000604 10 N -1.171593 4.067830 1.338932 0.000263 0.000644 0.000562 11 O -3.316974 4.293025 0.380753 -0.000774 0.000433 0.000222 12 O -0.278697 5.710534 2.723984 -0.000502 -0.000427 -0.000647 13 C -1.269929 -0.052187 -0.745002 0.000205 0.000991 0.000603 14 O -1.558850 0.754012 -3.330476 0.000065 -0.000629 -0.000093 15 H 3.408747 -4.619192 -0.297314 0.000262 0.000173 0.000151 16 H 5.930453 -0.940388 1.188606 0.000013 -0.000277 -0.000476 17 H 5.756219 2.763848 2.667546 0.000491 -0.000290 0.000582 18 H -3.163782 -0.257140 0.048148 -0.000072 -0.000367 -0.000259 19 H -2.663995 2.196181 -3.220679 -0.000216 0.000649 -0.000257 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.02 | 23.60 | ---------------------------------------- | WALL | 0.02 | 26.39 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 9 -791.76712841 -5.6D-05 0.00109 0.00026 0.00902 0.02689 1401.6 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 1.24051 -0.00024 2 Stretch 2 3 1.23407 0.00054 3 Stretch 2 4 1.40458 -0.00041 4 Stretch 4 5 1.37075 -0.00008 5 Stretch 4 13 1.48777 0.00006 6 Stretch 5 6 1.38739 -0.00045 7 Stretch 5 15 1.08193 -0.00006 8 Stretch 6 7 1.40251 -0.00005 9 Stretch 6 16 1.08423 -0.00005 10 Stretch 7 8 1.35301 0.00019 11 Stretch 7 9 1.38972 0.00002 12 Stretch 8 17 0.96047 0.00065 13 Stretch 9 10 1.39804 0.00109 14 Stretch 9 13 1.50142 -0.00045 15 Stretch 10 11 1.24907 0.00065 16 Stretch 10 12 1.23130 -0.00088 17 Stretch 13 14 1.44128 0.00035 18 Stretch 13 18 1.09192 0.00000 19 Stretch 14 19 0.96323 0.00063 20 Bend 1 2 3 122.18850 0.00032 21 Bend 1 2 4 119.31967 -0.00059 22 Bend 2 4 5 119.32954 -0.00027 23 Bend 2 4 13 118.49533 0.00021 24 Bend 3 2 4 118.48692 0.00027 25 Bend 4 5 6 121.45295 0.00011 26 Bend 4 5 15 118.06445 0.00013 27 Bend 4 13 9 110.80310 -0.00015 28 Bend 4 13 14 109.05240 -0.00006 29 Bend 4 13 18 109.32314 -0.00003 30 Bend 5 4 13 122.16361 0.00006 31 Bend 5 6 7 119.98283 -0.00019 32 Bend 5 6 16 120.53422 -0.00013 33 Bend 6 5 15 120.45035 -0.00024 34 Bend 6 7 8 118.34198 -0.00033 35 Bend 6 7 9 120.19809 0.00017 36 Bend 7 6 16 119.41319 0.00032 37 Bend 7 8 17 106.58837 0.00011 38 Bend 7 9 10 123.09981 0.00018 39 Bend 7 9 13 121.77915 -0.00001 40 Bend 8 7 9 121.45900 0.00016 41 Bend 9 10 11 117.01858 0.00037 42 Bend 9 10 12 121.44324 -0.00003 43 Bend 9 13 14 111.14771 0.00014 44 Bend 9 13 18 109.16053 0.00015 45 Bend 10 9 13 114.83724 -0.00017 46 Bend 11 10 12 121.53816 -0.00034 47 Bend 13 14 19 103.98497 0.00030 48 Bend 14 13 18 107.27305 -0.00004 49 Torsion 1 2 4 5 -3.31420 -0.00002 50 Torsion 1 2 4 13 175.47834 -0.00008 51 Torsion 2 4 5 6 -172.98069 -0.00003 52 Torsion 2 4 5 15 4.96195 -0.00003 53 Torsion 2 4 13 9 161.17844 0.00003 54 Torsion 2 4 13 14 -76.17139 0.00006 55 Torsion 2 4 13 18 40.82812 -0.00004 56 Torsion 3 2 4 5 175.89691 0.00001 57 Torsion 3 2 4 13 -5.31055 -0.00006 58 Torsion 4 5 6 7 5.65722 -0.00002 59 Torsion 4 5 6 16 -177.39778 0.00006 60 Torsion 4 13 9 7 20.33642 -0.00005 61 Torsion 4 13 9 10 -165.60402 0.00003 62 Torsion 4 13 14 19 170.05610 0.00007 63 Torsion 5 4 13 9 -20.06509 -0.00004 64 Torsion 5 4 13 14 102.58508 -0.00001 65 Torsion 5 4 13 18 -140.41541 -0.00011 66 Torsion 5 6 7 8 175.11408 -0.00003 67 Torsion 5 6 7 9 -5.23172 -0.00005 68 Torsion 6 5 4 13 8.27288 0.00004 69 Torsion 6 7 8 17 -2.60081 -0.00023 70 Torsion 6 7 9 10 177.53714 -0.00003 71 Torsion 6 7 9 13 -8.90016 0.00003 72 Torsion 7 6 5 15 -172.23683 -0.00002 73 Torsion 7 9 10 11 168.62037 0.00020 74 Torsion 7 9 10 12 -11.42156 0.00009 75 Torsion 7 9 13 14 -101.08834 0.00004 76 Torsion 7 9 13 18 140.78349 -0.00008 77 Torsion 8 7 6 16 -1.86523 -0.00010 78 Torsion 8 7 9 10 -2.81965 -0.00005 79 Torsion 8 7 9 13 170.74305 0.00001 80 Torsion 9 7 6 16 177.78897 -0.00012 81 Torsion 9 7 8 17 177.74956 -0.00021 82 Torsion 9 13 14 19 -67.50074 -0.00006 83 Torsion 10 9 13 14 72.97122 0.00011 84 Torsion 10 9 13 18 -45.15695 -0.00001 85 Torsion 11 10 9 13 -5.35119 0.00013 86 Torsion 12 10 9 13 174.60688 0.00003 87 Torsion 13 4 5 15 -173.78448 0.00003 88 Torsion 15 5 6 16 4.70817 0.00006 89 Torsion 18 13 14 19 51.76232 0.00017 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 27 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 27 5s4p2d O 6-311++G(2d,2p) 11 27 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 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: 428 number of shells: 184 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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: 911 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 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.10637E-06 Largest S eigenvalue : 8.70677E-06 !! The overlap matrix has 5 vectors deemed linearly dependent with eigenvalues: 1.11D-06 1.81D-06 2.32D-06 7.53D-06 8.71D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Time after variat. SCF: 1405.7 Time prior to 1st pass: 1405.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62248746 Stack Space remaining (MW): 62.26 62256420 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -791.7670211890 -1.72D+03 2.95D-04 7.69D-04 1413.2 d= 0,ls=0.0,diis 2 -791.7671554830 -1.34D-04 3.28D-05 3.17D-05 1421.3 d= 0,ls=0.0,diis 3 -791.7671475703 7.91D-06 1.85D-05 1.29D-04 1429.0 d= 0,ls=0.0,diis 4 -791.7671594078 -1.18D-05 4.04D-06 2.92D-06 1436.5 d= 0,ls=0.0,diis 5 -791.7671596392 -2.31D-07 1.98D-06 7.05D-07 1444.1 Total DFT energy = -791.767159639195 One electron energy = -2944.552102898147 Coulomb energy = 1322.982181293686 Exchange-Corr. energy = -99.189049837149 Nuclear repulsion energy = 928.991811802417 Numeric. integr. density = 103.999999408228 Total iterative time = 38.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.913808D+01 MO Center= 2.2D+00, 1.8D+00, 1.3D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.551690 8 O s 191 0.469513 8 O s Vector 2 Occ=2.000000D+00 E=-1.907854D+01 MO Center= -1.7D+00, 2.3D+00, 1.9D-01, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.551611 11 O s 272 0.469529 11 O s Vector 3 Occ=2.000000D+00 E=-1.907776D+01 MO Center= -1.5D-01, 3.0D+00, 1.4D+00, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.551607 12 O s 299 0.469526 12 O s 257 -0.030080 10 N s Vector 4 Occ=2.000000D+00 E=-1.907639D+01 MO Center= -1.9D+00, -2.4D+00, -9.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.551671 3 O s 56 0.469582 3 O s 41 -0.026238 2 N s Vector 5 Occ=2.000000D+00 E=-1.907257D+01 MO Center= -1.5D-01, -3.6D+00, -7.8D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.551674 1 O s 2 0.469580 1 O s 41 -0.026527 2 N s Vector 6 Occ=2.000000D+00 E=-1.906426D+01 MO Center= -8.3D-01, 4.0D-01, -1.8D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 0.551693 14 O s 353 0.469535 14 O s Vector 7 Occ=2.000000D+00 E=-1.446704D+01 MO Center= -6.2D-01, 2.2D+00, 7.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 0.557912 10 N s 245 0.465538 10 N s Vector 8 Occ=2.000000D+00 E=-1.446237D+01 MO Center= -7.2D-01, -2.5D+00, -7.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.557911 2 N s 29 0.465540 2 N s Vector 9 Occ=2.000000D+00 E=-1.019183D+01 MO Center= 1.4D+00, 8.2D-01, 7.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.563376 7 C s 164 0.463074 7 C s 95 -0.028805 4 C s 149 0.025264 6 C s Vector 10 Occ=2.000000D+00 E=-1.015540D+01 MO Center= -6.7D-01, -2.8D-02, -3.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 0.563477 13 C s 326 0.462996 13 C s Vector 11 Occ=2.000000D+00 E=-1.012926D+01 MO Center= 9.1D-02, 9.9D-01, 4.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 0.563283 9 C s 218 0.463045 9 C s Vector 12 Occ=2.000000D+00 E=-1.012393D+01 MO Center= 5.0D-02, -1.3D+00, -3.7D-01, r^2= 7.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 0.556500 4 C s 83 0.457529 4 C s 109 0.086968 5 C s 110 0.071631 5 C s Vector 13 Occ=2.000000D+00 E=-1.012161D+01 MO Center= 1.3D+00, -1.5D+00, -6.3D-02, r^2= 7.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 0.556414 5 C s 110 0.457494 5 C s 82 -0.087109 4 C s 83 -0.071516 4 C s Vector 14 Occ=2.000000D+00 E=-1.010264D+01 MO Center= 2.1D+00, -3.9D-01, 4.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 0.563170 6 C s 137 0.463035 6 C s 149 0.028015 6 C s 95 -0.027589 4 C s Vector 15 Occ=2.000000D+00 E=-1.106854D+00 MO Center= -7.5D-01, 2.4D+00, 7.7D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.402599 10 N s 303 0.266143 12 O s 276 0.252002 11 O s 257 0.218363 10 N s 307 0.203992 12 O s 280 0.189959 11 O s 253 0.162660 10 N s 245 -0.144081 10 N s 311 -0.109596 12 O s 299 -0.094919 12 O s Vector 16 Occ=2.000000D+00 E=-1.103196D+00 MO Center= -8.8D-01, -2.7D+00, -7.7D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.403462 2 N s 60 0.266903 3 O s 6 0.253759 1 O s 41 0.213955 2 N s 64 0.200176 3 O s 10 0.194433 1 O s 37 0.155734 2 N s 29 -0.144283 2 N s 14 -0.102017 1 O s 68 -0.099153 3 O s Vector 17 Occ=2.000000D+00 E=-1.001739D+00 MO Center= 2.1D+00, 1.6D+00, 1.2D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 0.502502 8 O s 199 0.422211 8 O s 191 -0.176476 8 O s 168 0.173651 7 C s 190 -0.109663 8 O s 399 0.088739 17 H s 173 -0.086138 7 C px 226 -0.082439 9 C s 174 -0.078674 7 C py 197 -0.078546 8 O py Vector 18 Occ=2.000000D+00 E=-9.278778D-01 MO Center= -8.2D-01, 1.6D+00, 9.2D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 303 -0.299072 12 O s 276 0.285282 11 O s 307 -0.256934 12 O s 357 0.253438 14 O s 280 0.249717 11 O s 361 0.213971 14 O s 250 -0.119467 10 N px 330 0.105863 13 C s 299 0.104813 12 O s 252 -0.100686 10 N pz Vector 19 Occ=2.000000D+00 E=-9.212829D-01 MO Center= -8.8D-01, -2.2D+00, -6.4D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.341991 1 O s 60 -0.330829 3 O s 10 0.298405 1 O s 64 -0.288364 3 O s 34 0.161022 2 N px 2 -0.120057 1 O s 276 0.119104 11 O s 56 0.115968 3 O s 303 -0.112418 12 O s 35 -0.110716 2 N py Vector 20 Occ=2.000000D+00 E=-9.122759D-01 MO Center= -8.8D-01, 6.4D-01, -9.4D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 357 0.420406 14 O s 361 0.357373 14 O s 276 -0.189502 11 O s 280 -0.165503 11 O s 303 0.155079 12 O s 353 -0.147876 14 O s 330 0.140824 13 C s 307 0.137680 12 O s 60 -0.109807 3 O s 64 -0.096392 3 O s Vector 21 Occ=2.000000D+00 E=-7.693376D-01 MO Center= 5.4D-01, -2.9D-01, 4.2D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.216772 4 C s 114 0.210719 5 C s 95 0.202798 4 C s 222 0.197449 9 C s 141 0.175535 6 C s 149 -0.166287 6 C s 168 0.165707 7 C s 41 -0.162459 2 N s 91 0.150577 4 C s 226 0.146499 9 C s Vector 22 Occ=2.000000D+00 E=-7.178063D-01 MO Center= -1.2D-02, 1.4D-01, 1.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 222 0.265459 9 C s 257 -0.247744 10 N s 87 -0.216398 4 C s 41 0.174738 2 N s 114 -0.152743 5 C s 253 0.143658 10 N s 226 0.142760 9 C s 276 -0.126196 11 O s 280 -0.126374 11 O s 251 -0.123896 10 N py Vector 23 Occ=2.000000D+00 E=-6.785409D-01 MO Center= 6.8D-01, -4.8D-01, 9.1D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.280844 6 C s 145 0.158415 6 C s 87 -0.157141 4 C s 168 0.149162 7 C s 41 0.147379 2 N s 37 -0.135639 2 N s 114 0.132820 5 C s 33 -0.116270 2 N s 60 0.113241 3 O s 64 0.111047 3 O s Vector 24 Occ=2.000000D+00 E=-5.918421D-01 MO Center= 4.3D-01, 4.1D-01, 2.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 0.238025 5 C s 168 -0.207258 7 C s 249 0.198577 10 N s 253 0.192472 10 N s 330 -0.179963 13 C s 118 0.153811 5 C s 280 -0.143757 11 O s 276 -0.140417 11 O s 307 -0.135335 12 O s 303 -0.129187 12 O s Vector 25 Occ=2.000000D+00 E=-5.870338D-01 MO Center= 8.2D-02, -3.9D-01, -1.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.266200 13 C s 168 -0.200478 7 C s 33 -0.192987 2 N s 37 -0.193748 2 N s 334 0.156587 13 C s 10 0.146694 1 O s 172 -0.146132 7 C s 6 0.140119 1 O s 64 0.126133 3 O s 89 0.126086 4 C py Vector 26 Occ=2.000000D+00 E=-5.297422D-01 MO Center= 1.2D+00, -7.7D-02, 3.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.227685 6 C s 145 0.207404 6 C s 149 -0.200245 6 C s 95 0.195052 4 C s 114 -0.181619 5 C s 118 -0.151289 5 C s 196 0.140171 8 O px 33 0.122442 2 N s 170 -0.120722 7 C py 64 -0.116068 3 O s Vector 27 Occ=2.000000D+00 E=-4.701757D-01 MO Center= 6.5D-01, 7.2D-01, 4.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 0.187838 8 O px 222 0.166408 9 C s 226 0.156928 9 C s 249 -0.142828 10 N s 253 -0.142621 10 N s 280 0.134213 11 O s 307 0.132669 12 O s 10 -0.130049 1 O s 200 0.128350 8 O px 169 -0.127222 7 C px Vector 28 Occ=2.000000D+00 E=-4.568989D-01 MO Center= 2.9D-01, 7.3D-01, 4.1D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.202258 12 O s 303 0.170844 12 O s 249 -0.165822 10 N s 280 0.153716 11 O s 253 -0.143360 10 N s 276 0.129988 11 O s 334 0.119181 13 C s 87 -0.117315 4 C s 91 -0.117360 4 C s 196 -0.117540 8 O px Vector 29 Occ=2.000000D+00 E=-4.345684D-01 MO Center= -6.5D-01, -1.4D+00, -4.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.358491 6 C s 95 0.341588 4 C s 64 -0.236792 3 O s 10 -0.213568 1 O s 60 -0.199764 3 O s 6 -0.177662 1 O s 33 0.174514 2 N s 37 0.157166 2 N s 61 0.144855 3 O px 35 -0.130440 2 N py Vector 30 Occ=2.000000D+00 E=-4.141899D-01 MO Center= -3.2D-01, 1.7D-02, -1.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.126888 2 N pz 250 -0.121846 10 N px 252 0.112777 10 N pz 340 0.109444 13 C py 10 -0.107513 1 O s 280 -0.107702 11 O s 35 -0.102201 2 N py 333 0.099045 13 C pz 359 0.095187 14 O py 276 -0.092937 11 O s Vector 31 Occ=2.000000D+00 E=-4.043162D-01 MO Center= -7.5D-02, 1.1D+00, 4.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 0.226994 10 N pz 95 -0.166865 4 C s 307 -0.149385 12 O s 248 0.144091 10 N pz 149 0.141955 6 C s 256 0.130579 10 N pz 305 -0.128070 12 O py 169 -0.122250 7 C px 303 -0.121657 12 O s 10 0.106873 1 O s Vector 32 Occ=2.000000D+00 E=-4.025227D-01 MO Center= -4.5D-01, -4.3D-01, -4.9D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.219028 2 N pz 251 0.159417 10 N py 32 0.138760 2 N pz 40 0.133527 2 N pz 63 0.119023 3 O pz 306 -0.113267 12 O pz 252 -0.109540 10 N pz 9 0.106989 1 O pz 247 0.101389 10 N py 67 0.089324 3 O pz Vector 33 Occ=2.000000D+00 E=-3.938492D-01 MO Center= -3.5D-01, -1.5D-01, -8.1D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.183156 11 O s 250 0.167356 10 N px 276 0.140247 11 O s 149 -0.135751 6 C s 95 0.133635 4 C s 87 0.132671 4 C s 34 -0.116074 2 N px 380 -0.112705 15 H s 64 -0.111806 3 O s 332 -0.110124 13 C py Vector 34 Occ=2.000000D+00 E=-3.834629D-01 MO Center= -6.7D-01, -3.2D-01, -2.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.261273 6 C s 95 0.249735 4 C s 10 -0.191261 1 O s 280 0.170860 11 O s 307 -0.166128 12 O s 64 0.153462 3 O s 6 -0.144662 1 O s 8 0.132983 1 O py 231 0.132745 9 C px 61 -0.126144 3 O px Vector 35 Occ=2.000000D+00 E=-3.776803D-01 MO Center= -7.6D-01, 3.2D-01, -3.3D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.179481 12 O s 36 0.166878 2 N pz 359 -0.138472 14 O py 358 0.131343 14 O px 361 0.130851 14 O s 306 0.125602 12 O pz 251 -0.124288 10 N py 420 -0.124675 19 H s 303 0.123527 12 O s 333 -0.118510 13 C pz Vector 36 Occ=2.000000D+00 E=-3.656712D-01 MO Center= 3.1D-01, -1.2D+00, -1.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.200320 3 O s 149 0.185614 6 C s 95 -0.174691 4 C s 34 0.168552 2 N px 61 -0.167708 3 O px 199 0.155550 8 O s 116 0.146900 5 C py 197 0.139771 8 O py 60 0.137210 3 O s 380 -0.134032 15 H s Vector 37 Occ=2.000000D+00 E=-3.396093D-01 MO Center= 8.5D-01, 2.6D-02, 5.9D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 142 0.201326 6 C px 390 0.180403 16 H s 331 0.177640 13 C px 138 0.139257 6 C px 389 0.124014 16 H s 327 0.116786 13 C px 146 0.101631 6 C px 41 0.099356 2 N s 410 -0.098888 18 H s 170 0.097487 7 C py Vector 38 Occ=2.000000D+00 E=-3.255959D-01 MO Center= 1.0D+00, 6.3D-01, 4.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.188879 8 O pz 202 0.163137 8 O pz 149 0.152357 6 C s 95 -0.148913 4 C s 171 0.133008 7 C pz 194 0.125782 8 O pz 332 -0.124616 13 C py 197 -0.120967 8 O py 199 -0.098244 8 O s 201 -0.096599 8 O py Vector 39 Occ=2.000000D+00 E=-3.126676D-01 MO Center= 9.0D-01, 7.1D-01, 4.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.327254 6 C s 95 0.319485 4 C s 198 -0.212704 8 O pz 202 -0.186756 8 O pz 194 -0.141963 8 O pz 332 -0.141967 13 C py 171 -0.140553 7 C pz 196 0.128118 8 O px 233 0.126129 9 C pz 200 0.104057 8 O px Vector 40 Occ=2.000000D+00 E=-2.933903D-01 MO Center= 1.3D+00, 2.6D-01, 3.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 197 0.229527 8 O py 201 0.177160 8 O py 199 0.157377 8 O s 193 0.155345 8 O py 115 -0.151196 5 C px 88 0.116867 4 C px 143 0.112962 6 C py 111 -0.105665 5 C px 142 0.104562 6 C px 390 0.104785 16 H s Vector 41 Occ=2.000000D+00 E=-2.684064D-01 MO Center= 8.6D-01, 2.0D-01, -8.2D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.226144 6 C s 95 0.219027 4 C s 360 0.175584 14 O pz 197 -0.158441 8 O py 364 0.147700 14 O pz 170 0.140626 7 C py 199 -0.139547 8 O s 116 0.133653 5 C py 361 -0.134206 14 O s 201 -0.127326 8 O py Vector 42 Occ=2.000000D+00 E=-2.396266D-01 MO Center= -2.2D-01, -3.5D-03, -6.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 361 -0.210017 14 O s 95 0.207141 4 C s 149 -0.196523 6 C s 359 0.164485 14 O py 360 0.151119 14 O pz 357 -0.138709 14 O s 363 0.134857 14 O py 364 0.130454 14 O pz 420 0.127468 19 H s 355 0.113263 14 O py Vector 43 Occ=2.000000D+00 E=-2.150405D-01 MO Center= 1.0D+00, -5.0D-01, 5.6D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.211315 5 C pz 144 0.174419 6 C pz 198 -0.161482 8 O pz 121 0.154215 5 C pz 202 -0.148638 8 O pz 148 0.133669 6 C pz 113 0.132278 5 C pz 90 0.121563 4 C pz 149 -0.120348 6 C s 360 0.112470 14 O pz Vector 44 Occ=2.000000D+00 E=-1.845931D-01 MO Center= -8.7D-01, 1.8D+00, 3.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 0.376880 10 N s 278 0.262267 11 O py 282 0.247793 11 O py 274 0.180131 11 O py 305 0.167050 12 O py 284 -0.157473 11 O s 304 -0.153668 12 O px 308 -0.149378 12 O px 232 -0.147660 9 C py 309 0.143120 12 O py Vector 45 Occ=2.000000D+00 E=-1.814447D-01 MO Center= -9.0D-01, -1.9D+00, -6.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.319510 2 N s 62 -0.223502 3 O py 66 -0.212964 3 O py 7 -0.166912 1 O px 8 -0.166782 1 O py 11 -0.166572 1 O px 58 -0.153592 3 O py 12 -0.140119 1 O py 9 -0.125297 1 O pz 97 0.119555 4 C py Vector 46 Occ=2.000000D+00 E=-1.773746D-01 MO Center= -9.3D-01, 1.7D+00, 4.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.261573 4 C s 149 -0.251394 6 C s 279 -0.237157 11 O pz 283 -0.220865 11 O pz 306 0.212643 12 O pz 310 0.190777 12 O pz 275 -0.159857 11 O pz 302 0.142677 12 O pz 304 -0.125237 12 O px 305 -0.123197 12 O py Vector 47 Occ=2.000000D+00 E=-1.760385D-01 MO Center= -9.8D-01, -2.1D+00, -7.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 -0.270855 3 O pz 9 0.251581 1 O pz 67 -0.246595 3 O pz 13 0.230537 1 O pz 59 -0.182327 3 O pz 5 0.168949 1 O pz 41 0.133536 2 N s 257 -0.125398 10 N s 149 0.107189 6 C s 231 -0.104016 9 C px Vector 48 Occ=2.000000D+00 E=-1.630511D-01 MO Center= -8.7D-01, -1.3D-01, -9.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 0.240008 14 O px 362 0.222860 14 O px 359 0.186921 14 O py 363 0.180917 14 O py 354 0.162284 14 O px 62 0.146346 3 O py 66 0.130883 3 O py 355 0.126192 14 O py 63 -0.115293 3 O pz 278 0.103465 11 O py Vector 49 Occ=2.000000D+00 E=-1.569638D-01 MO Center= -7.8D-01, 1.6D+00, 5.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 0.279892 12 O px 308 0.254082 12 O px 278 0.217417 11 O py 282 0.212345 11 O py 300 0.190913 12 O px 62 -0.158405 3 O py 66 -0.149053 3 O py 274 0.146842 11 O py 309 -0.139899 12 O py 305 -0.132802 12 O py Vector 50 Occ=2.000000D+00 E=-1.517956D-01 MO Center= -7.9D-01, -1.7D+00, -5.7D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.326644 6 C s 95 0.300256 4 C s 7 -0.266796 1 O px 62 0.250947 3 O py 11 -0.246812 1 O px 66 0.238487 3 O py 3 -0.182317 1 O px 58 0.170447 3 O py 304 0.130031 12 O px 68 0.125260 3 O s Vector 51 Occ=2.000000D+00 E=-1.368113D-01 MO Center= 4.6D-01, 3.6D-01, 1.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 0.206021 9 C pz 198 -0.159227 8 O pz 202 -0.154183 8 O pz 171 0.151863 7 C pz 90 -0.148428 4 C pz 229 0.141381 9 C pz 175 0.133623 7 C pz 221 0.129804 9 C pz 117 -0.120019 5 C pz 94 -0.118581 4 C pz Vector 52 Occ=2.000000D+00 E=-7.853532D-02 MO Center= 3.8D-01, -3.3D-01, 4.4D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 148 -0.213616 6 C pz 94 0.206279 4 C pz 90 0.202665 4 C pz 144 -0.202687 6 C pz 225 0.162269 9 C pz 95 0.154669 4 C s 229 0.153972 9 C pz 149 -0.137821 6 C s 140 -0.129654 6 C pz 152 -0.129419 6 C pz Vector 53 Occ=0.000000D+00 E= 4.664798D-02 MO Center= 4.1D-02, -1.5D-01, 1.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.258660 5 C pz 175 -0.211199 7 C pz 40 -0.200974 2 N pz 121 0.198369 5 C pz 341 0.180595 13 C pz 36 -0.179628 2 N pz 98 -0.171666 4 C pz 117 0.169876 5 C pz 171 -0.169898 7 C pz 260 0.167495 10 N pz Vector 54 Occ=0.000000D+00 E= 8.075412D-02 MO Center= 4.3D+00, 4.3D-01, 1.3D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 3.945435 16 H s 150 -3.430988 6 C px 95 -3.159304 4 C s 231 -1.651011 9 C px 149 1.341814 6 C s 402 1.316173 17 H s 96 -1.119823 4 C px 230 -1.016530 9 C s 176 -0.986303 7 C s 257 -0.915574 10 N s Vector 55 Occ=0.000000D+00 E= 9.073589D-02 MO Center= -2.5D-01, -1.3D-01, -1.4D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.248655 6 C s 95 -0.921141 4 C s 340 -0.708755 13 C py 392 -0.579240 16 H s 422 0.478428 19 H s 152 0.457639 6 C pz 412 -0.453676 18 H s 177 -0.425036 7 C px 233 -0.398603 9 C pz 341 0.270908 13 C pz Vector 56 Occ=0.000000D+00 E= 1.101981D-01 MO Center= 3.6D+00, -1.3D+00, 6.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 4.004914 15 H s 392 3.532414 16 H s 124 3.107370 5 C py 149 -2.630309 6 C s 402 -2.496996 17 H s 150 -2.410766 6 C px 177 2.325443 7 C px 122 -1.619616 5 C s 340 1.526732 13 C py 178 1.249516 7 C py Vector 57 Occ=0.000000D+00 E= 1.258745D-01 MO Center= -1.6D+00, 7.0D-01, -6.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 3.952758 18 H s 95 -3.239928 4 C s 339 2.924751 13 C px 392 -2.926901 16 H s 149 2.371368 6 C s 422 2.071284 19 H s 340 -1.985697 13 C py 150 1.953983 6 C px 338 -1.952003 13 C s 382 1.443395 15 H s Vector 58 Occ=0.000000D+00 E= 1.380280D-01 MO Center= 1.3D+00, -4.6D-01, -2.1D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 6.476045 16 H s 382 -5.659498 15 H s 124 -4.147213 5 C py 150 -4.017916 6 C px 149 -2.956295 6 C s 123 2.398514 5 C px 422 2.148784 19 H s 340 -1.932579 13 C py 402 -1.922268 17 H s 412 -1.849405 18 H s Vector 59 Occ=0.000000D+00 E= 1.457946D-01 MO Center= 3.0D-01, -7.7D-01, 6.3D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 5.492616 15 H s 412 -5.163690 18 H s 392 -4.737423 16 H s 339 -3.969427 13 C px 124 3.659864 5 C py 150 3.149574 6 C px 341 2.135729 13 C pz 123 -2.097422 5 C px 402 2.050392 17 H s 177 -1.975633 7 C px Vector 60 Occ=0.000000D+00 E= 1.672045D-01 MO Center= 2.5D-01, 7.1D-01, 5.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.114631 10 N s 231 6.005939 9 C px 150 5.128049 6 C px 392 -4.110421 16 H s 149 -3.614007 6 C s 41 3.262754 2 N s 177 -3.230458 7 C px 338 -3.244280 13 C s 412 3.226099 18 H s 96 2.877278 4 C px Vector 61 Occ=0.000000D+00 E= 1.709152D-01 MO Center= 6.9D-01, -5.3D-01, 5.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.638626 2 N s 97 2.259035 4 C py 95 -1.455168 4 C s 98 -1.383165 4 C pz 125 1.264042 5 C pz 341 1.040834 13 C pz 382 1.011826 15 H s 177 -0.986991 7 C px 340 -0.972745 13 C py 96 0.955774 4 C px Vector 62 Occ=0.000000D+00 E= 1.754124D-01 MO Center= 9.2D-01, -2.0D-01, -5.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.168826 4 C py 41 3.069850 2 N s 232 2.834883 9 C py 340 -2.672960 13 C py 422 1.434544 19 H s 14 -1.336276 1 O s 341 1.316066 13 C pz 42 1.293906 2 N px 177 -1.180612 7 C px 233 -1.137885 9 C pz Vector 63 Occ=0.000000D+00 E= 1.800041D-01 MO Center= 8.2D-01, 2.4D-01, 5.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.217845 6 C s 232 -4.558493 9 C py 41 -4.025232 2 N s 97 -3.415533 4 C py 95 -2.474702 4 C s 257 2.381740 10 N s 233 -2.056334 9 C pz 338 1.967136 13 C s 178 1.870232 7 C py 402 -1.710874 17 H s Vector 64 Occ=0.000000D+00 E= 1.841232D-01 MO Center= 3.0D+00, 1.4D-02, 7.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.578750 4 C s 149 -19.072380 6 C s 150 11.025627 6 C px 392 -8.128927 16 H s 231 8.002525 9 C px 97 7.804909 4 C py 96 6.144508 4 C px 41 5.207365 2 N s 177 5.197044 7 C px 340 4.671066 13 C py Vector 65 Occ=0.000000D+00 E= 2.002976D-01 MO Center= 1.1D+00, -9.1D-01, -8.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 1.671361 6 C px 125 -1.574052 5 C pz 392 -1.562688 16 H s 177 -1.530123 7 C px 41 -1.508586 2 N s 341 1.472141 13 C pz 149 1.256149 6 C s 152 1.159311 6 C pz 98 -1.089809 4 C pz 412 -1.056371 18 H s Vector 66 Occ=0.000000D+00 E= 2.063687D-01 MO Center= 6.5D-01, -1.9D-01, 1.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 5.449198 9 C py 95 5.163141 4 C s 257 -5.071813 10 N s 149 -4.478788 6 C s 178 -3.435841 7 C py 341 2.389878 13 C pz 179 -2.241871 7 C pz 412 -2.095417 18 H s 14 -1.672831 1 O s 203 1.637234 8 O s Vector 67 Occ=0.000000D+00 E= 2.105633D-01 MO Center= 2.0D+00, -9.6D-01, 2.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.226438 6 C s 150 6.147497 6 C px 392 -6.156426 16 H s 177 -5.760237 7 C px 382 -4.950153 15 H s 124 -4.459698 5 C py 340 -3.765912 13 C py 95 -3.285579 4 C s 338 2.805408 13 C s 122 2.720710 5 C s Vector 68 Occ=0.000000D+00 E= 2.130874D-01 MO Center= 9.1D-01, 1.1D+00, 3.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.874627 6 C s 231 -3.048833 9 C px 179 2.632948 7 C pz 95 -2.489335 4 C s 177 -1.939693 7 C px 233 -1.844621 9 C pz 311 -1.750712 12 O s 178 -1.673146 7 C py 338 1.654464 13 C s 152 -1.629923 6 C pz Vector 69 Occ=0.000000D+00 E= 2.184929D-01 MO Center= 7.6D-01, -1.1D-01, 5.2D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.218464 4 C s 149 -18.625648 6 C s 178 -9.767891 7 C py 257 -6.050206 10 N s 340 5.747566 13 C py 41 -5.668038 2 N s 230 5.315684 9 C s 232 4.662490 9 C py 123 4.449600 5 C px 150 4.292392 6 C px Vector 70 Occ=0.000000D+00 E= 2.320976D-01 MO Center= -8.9D-01, 4.8D-01, -2.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.283409 4 C s 339 -7.107599 13 C px 340 5.655775 13 C py 149 -5.575443 6 C s 412 -4.574672 18 H s 233 -3.280062 9 C pz 341 2.748603 13 C pz 422 -2.391811 19 H s 230 2.334857 9 C s 178 -2.269853 7 C py Vector 71 Occ=0.000000D+00 E= 2.328201D-01 MO Center= 5.7D-01, -4.2D-01, -7.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.872884 6 C s 95 -5.099107 4 C s 233 -4.842854 9 C pz 179 4.690845 7 C pz 178 4.267986 7 C py 232 -4.236143 9 C py 257 4.214119 10 N s 123 -3.064309 5 C px 97 -2.922095 4 C py 339 -2.590545 13 C px Vector 72 Occ=0.000000D+00 E= 2.419906D-01 MO Center= -3.6D-01, 5.2D-01, -1.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.048499 10 N s 339 -6.604910 13 C px 412 -6.368844 18 H s 232 -5.448632 9 C py 149 3.477290 6 C s 233 3.473136 9 C pz 178 3.010979 7 C py 179 -3.024022 7 C pz 284 -2.671148 11 O s 95 -2.584130 4 C s Vector 73 Occ=0.000000D+00 E= 2.433118D-01 MO Center= -4.1D-01, -1.6D-01, 2.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.420033 10 N s 232 -8.967129 9 C py 97 -7.678518 4 C py 95 -6.640879 4 C s 149 5.972639 6 C s 41 -5.813017 2 N s 178 5.553696 7 C py 123 -5.497054 5 C px 412 5.187126 18 H s 124 5.107503 5 C py Vector 74 Occ=0.000000D+00 E= 2.493752D-01 MO Center= 1.4D+00, -7.4D-01, 1.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -39.889502 6 C s 95 37.573459 4 C s 177 13.061085 7 C px 123 10.582525 5 C px 178 -10.598231 7 C py 231 9.621004 9 C px 340 8.088910 13 C py 41 -6.072295 2 N s 257 5.761161 10 N s 230 5.688612 9 C s Vector 75 Occ=0.000000D+00 E= 2.527585D-01 MO Center= 9.0D-01, -7.9D-01, 1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 11.024956 4 C s 41 -9.251599 2 N s 124 9.192529 5 C py 149 -8.372548 6 C s 340 6.889170 13 C py 382 6.819422 15 H s 151 -5.558122 6 C py 150 4.912932 6 C px 392 -3.925217 16 H s 97 -3.765165 4 C py Vector 76 Occ=0.000000D+00 E= 2.585108D-01 MO Center= -8.4D-02, -1.8D-02, 1.7D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -19.695345 6 C s 95 18.759234 4 C s 340 6.622158 13 C py 231 6.409409 9 C px 311 4.997422 12 O s 341 4.919124 13 C pz 177 4.617664 7 C px 98 -4.218164 4 C pz 123 3.975642 5 C px 233 3.994285 9 C pz Vector 77 Occ=0.000000D+00 E= 2.667400D-01 MO Center= 4.1D-01, -6.4D-01, -3.4D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 17.371079 4 C s 149 -16.430306 6 C s 232 11.409470 9 C py 231 10.623027 9 C px 150 9.784040 6 C px 178 -9.667944 7 C py 392 -7.871770 16 H s 233 6.933667 9 C pz 382 6.811495 15 H s 339 -6.137015 13 C px Vector 78 Occ=0.000000D+00 E= 2.685575D-01 MO Center= -5.7D-01, -4.1D-01, -3.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -19.652186 6 C s 95 18.366618 4 C s 340 8.675304 13 C py 341 -7.755758 13 C pz 233 7.711854 9 C pz 98 6.827376 4 C pz 177 6.296657 7 C px 41 5.305571 2 N s 124 5.037275 5 C py 178 -4.484084 7 C py Vector 79 Occ=0.000000D+00 E= 2.702955D-01 MO Center= 1.6D+00, -9.9D-01, -3.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 11.452018 4 C s 149 -9.721037 6 C s 125 7.620502 5 C pz 98 -6.966827 4 C pz 152 -5.641966 6 C pz 179 5.637348 7 C pz 341 5.502146 13 C pz 178 -4.710111 7 C py 232 4.491350 9 C py 233 -4.263013 9 C pz Vector 80 Occ=0.000000D+00 E= 2.817366D-01 MO Center= 5.8D-01, -1.5D-01, 3.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -11.326929 6 C s 177 10.925683 7 C px 95 10.789555 4 C s 123 6.853322 5 C px 150 -6.819577 6 C px 96 -5.931313 4 C px 124 4.492177 5 C py 258 4.173745 10 N px 231 -3.749094 9 C px 42 3.504916 2 N px Vector 81 Occ=0.000000D+00 E= 2.887556D-01 MO Center= 1.1D+00, -2.9D-02, 5.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.528248 6 C s 392 -6.622217 16 H s 177 -6.564295 7 C px 150 6.475630 6 C px 41 6.188177 2 N s 95 -5.708343 4 C s 14 -3.958224 1 O s 284 3.565613 11 O s 203 3.308629 8 O s 311 -3.297570 12 O s Vector 82 Occ=0.000000D+00 E= 3.019512D-01 MO Center= -1.1D+00, -4.0D-01, -4.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 12.524541 13 C py 42 -10.412613 2 N px 68 -9.466804 3 O s 257 -9.336441 10 N s 95 8.005403 4 C s 284 7.849590 11 O s 149 -7.103156 6 C s 14 6.586344 1 O s 96 6.502457 4 C px 258 6.501381 10 N px Vector 83 Occ=0.000000D+00 E= 3.062977D-01 MO Center= -4.4D-01, 1.1D-01, 3.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -76.648202 6 C s 95 73.365884 4 C s 178 -24.652125 7 C py 231 22.183218 9 C px 177 18.275687 7 C px 232 16.286028 9 C py 340 15.316157 13 C py 123 14.583287 5 C px 230 11.781570 9 C s 233 11.803167 9 C pz Vector 84 Occ=0.000000D+00 E= 3.169747D-01 MO Center= 6.2D-01, 3.3D-01, 2.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.201720 10 N s 232 -7.579531 9 C py 311 -5.699470 12 O s 233 -3.375035 9 C pz 124 -3.308220 5 C py 150 3.191568 6 C px 341 3.000488 13 C pz 259 2.976258 10 N py 392 -2.665976 16 H s 260 2.505301 10 N pz Vector 85 Occ=0.000000D+00 E= 3.225934D-01 MO Center= 2.3D-01, -5.9D-02, -2.7D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 25.055648 6 C s 95 -18.981650 4 C s 231 -13.383237 9 C px 41 -10.594990 2 N s 257 -9.258774 10 N s 97 -8.590126 4 C py 96 -6.941524 4 C px 150 -5.948274 6 C px 340 -4.952703 13 C py 338 4.368403 13 C s Vector 86 Occ=0.000000D+00 E= 3.284890D-01 MO Center= 2.6D-01, -9.4D-01, 4.4D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 13.517583 2 N s 97 12.913324 4 C py 232 8.560121 9 C py 340 -7.673571 13 C py 14 -6.526431 1 O s 257 -6.366688 10 N s 124 -5.384703 5 C py 43 -5.185807 2 N py 231 -3.824820 9 C px 96 3.525119 4 C px Vector 87 Occ=0.000000D+00 E= 3.295767D-01 MO Center= -5.7D-02, -3.7D-01, 4.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.993217 4 C s 149 -11.365144 6 C s 41 -8.598632 2 N s 257 -7.199100 10 N s 150 5.779511 6 C px 340 5.145638 13 C py 178 -4.774892 7 C py 230 4.725870 9 C s 232 4.658788 9 C py 231 4.208665 9 C px Vector 88 Occ=0.000000D+00 E= 3.405048D-01 MO Center= 1.2D-01, 1.6D-01, -2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -13.502151 10 N s 97 13.284649 4 C py 149 -12.983723 6 C s 232 12.688221 9 C py 41 12.507714 2 N s 95 12.080730 4 C s 311 6.059599 12 O s 233 5.848892 9 C pz 96 5.249569 4 C px 340 -4.508433 13 C py Vector 89 Occ=0.000000D+00 E= 3.490854D-01 MO Center= -1.8D-01, -5.5D-01, -6.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 6.500755 6 C px 231 5.435971 9 C px 149 -4.325261 6 C s 124 -4.086188 5 C py 95 3.923878 4 C s 392 -3.456748 16 H s 258 -3.408190 10 N px 96 3.205301 4 C px 257 3.172711 10 N s 284 -3.062177 11 O s Vector 90 Occ=0.000000D+00 E= 3.547361D-01 MO Center= -3.2D-01, -7.1D-02, -5.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.651742 10 N s 340 -4.789237 13 C py 95 -3.876668 4 C s 149 3.513782 6 C s 41 -3.022999 2 N s 98 -1.922063 4 C pz 232 -1.550898 9 C py 43 -1.494333 2 N py 150 1.437286 6 C px 124 -1.402203 5 C py Vector 91 Occ=0.000000D+00 E= 3.615810D-01 MO Center= 1.6D-01, 2.4D-01, -5.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 26.166573 4 C s 149 -24.241595 6 C s 340 10.849345 13 C py 150 10.201378 6 C px 96 7.559427 4 C px 97 7.112606 4 C py 231 7.056407 9 C px 42 -6.908290 2 N px 178 -5.748495 7 C py 68 -5.591912 3 O s Vector 92 Occ=0.000000D+00 E= 3.657067D-01 MO Center= -4.5D-01, 9.8D-02, -3.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.838595 2 N s 232 8.731301 9 C py 149 -7.272899 6 C s 95 7.186106 4 C s 98 6.818013 4 C pz 97 6.421039 4 C py 178 -5.233742 7 C py 257 -4.823126 10 N s 259 -4.348643 10 N py 150 3.915025 6 C px Vector 93 Occ=0.000000D+00 E= 3.726598D-01 MO Center= 8.8D-02, 8.3D-01, 5.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 14.413169 10 N s 232 -6.802113 9 C py 284 -5.666610 11 O s 41 5.599701 2 N s 231 5.374220 9 C px 178 4.674343 7 C py 179 3.938595 7 C pz 258 -3.675172 10 N px 233 -3.488375 9 C pz 96 2.988684 4 C px Vector 94 Occ=0.000000D+00 E= 3.788738D-01 MO Center= 1.2D-01, 1.8D-01, -4.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 26.551525 6 C s 95 -21.999931 4 C s 177 -12.653209 7 C px 340 -9.919431 13 C py 178 7.852062 7 C py 257 -7.600458 10 N s 123 -6.798439 5 C px 258 -4.983402 10 N px 311 4.602109 12 O s 150 4.273148 6 C px Vector 95 Occ=0.000000D+00 E= 3.848634D-01 MO Center= 2.0D-01, 7.0D-01, 2.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.256500 4 C s 149 -9.689196 6 C s 340 5.324823 13 C py 177 4.223187 7 C px 41 -3.676348 2 N s 150 3.386911 6 C px 311 -2.739275 12 O s 260 2.426749 10 N pz 172 2.149358 7 C s 98 2.053856 4 C pz Vector 96 Occ=0.000000D+00 E= 3.891260D-01 MO Center= 1.6D-01, 7.1D-01, 2.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 7.947737 13 C py 95 7.758248 4 C s 149 -5.691540 6 C s 177 5.045924 7 C px 232 -4.305780 9 C py 341 -3.919176 13 C pz 150 3.005185 6 C px 233 2.949676 9 C pz 339 2.742313 13 C px 392 -2.607359 16 H s Vector 97 Occ=0.000000D+00 E= 3.941071D-01 MO Center= 5.0D-01, -1.4D-01, 3.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.180231 4 C s 149 -5.913099 6 C s 340 5.750665 13 C py 41 4.570505 2 N s 124 4.443542 5 C py 178 -3.611643 7 C py 382 3.612624 15 H s 150 3.254824 6 C px 179 -3.002378 7 C pz 258 2.864002 10 N px Vector 98 Occ=0.000000D+00 E= 3.990981D-01 MO Center= 4.5D-01, -4.8D-01, 3.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.352249 6 C s 124 5.572946 5 C py 150 5.049890 6 C px 382 4.955846 15 H s 123 -4.791359 5 C px 392 -3.921835 16 H s 177 -3.422661 7 C px 179 3.344524 7 C pz 95 -3.280355 4 C s 381 2.705435 15 H s Vector 99 Occ=0.000000D+00 E= 4.045890D-01 MO Center= 2.3D-01, 2.8D-01, 3.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 15.496604 6 C s 95 -13.666661 4 C s 257 -10.839279 10 N s 97 -6.916067 4 C py 177 -6.529435 7 C px 98 -5.355622 4 C pz 150 -5.348272 6 C px 231 -4.955293 9 C px 233 -4.515712 9 C pz 96 -3.986941 4 C px Vector 100 Occ=0.000000D+00 E= 4.098786D-01 MO Center= 2.6D-01, -3.3D-01, 1.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.673046 4 C s 340 12.481580 13 C py 149 -12.123315 6 C s 124 7.130448 5 C py 177 7.007269 7 C px 151 -6.764652 6 C py 232 -6.232386 9 C py 150 5.854933 6 C px 41 -5.804193 2 N s 97 -4.744190 4 C py Vector 101 Occ=0.000000D+00 E= 4.145407D-01 MO Center= 1.4D-02, 6.1D-01, 1.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -8.663659 6 C s 95 8.280978 4 C s 339 -6.177887 13 C px 150 -4.622951 6 C px 412 -3.942862 18 H s 340 3.599862 13 C py 392 3.266636 16 H s 177 3.204376 7 C px 257 -3.064169 10 N s 260 -3.072626 10 N pz Vector 102 Occ=0.000000D+00 E= 4.184611D-01 MO Center= 8.2D-02, -8.2D-01, -1.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 10.948319 6 C px 231 10.742148 9 C px 149 -8.951521 6 C s 95 7.163786 4 C s 392 -6.386268 16 H s 257 6.195100 10 N s 124 5.586970 5 C py 338 -5.547923 13 C s 382 4.531808 15 H s 96 4.299715 4 C px Vector 103 Occ=0.000000D+00 E= 4.265390D-01 MO Center= -2.1D-02, -9.1D-03, 5.0D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 58.701203 4 C s 149 -55.618459 6 C s 178 -20.440869 7 C py 232 19.262107 9 C py 41 -18.596392 2 N s 177 14.333856 7 C px 231 14.274785 9 C px 230 11.846697 9 C s 97 8.427791 4 C py 123 8.399608 5 C px Vector 104 Occ=0.000000D+00 E= 4.318873D-01 MO Center= -8.4D-02, -5.1D-01, -3.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 11.253136 2 N px 123 8.548892 5 C px 68 7.828502 3 O s 96 -7.545234 4 C px 43 -6.977775 2 N py 14 -6.841509 1 O s 178 -5.456819 7 C py 149 -5.385202 6 C s 340 -5.156346 13 C py 232 5.038816 9 C py Vector 105 Occ=0.000000D+00 E= 4.338487D-01 MO Center= -2.6D-01, 1.0D+00, 4.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 27.022677 4 C s 149 -26.956376 6 C s 231 14.300499 9 C px 258 -10.175964 10 N px 233 9.989445 9 C pz 150 9.164677 6 C px 178 -8.610627 7 C py 260 -8.250779 10 N pz 311 7.648173 12 O s 230 6.746427 9 C s Vector 106 Occ=0.000000D+00 E= 4.412479D-01 MO Center= 1.4D-01, -8.1D-01, -2.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 32.217514 6 C s 95 -28.133499 4 C s 177 -13.172832 7 C px 123 -10.863558 5 C px 178 9.290734 7 C py 150 7.477647 6 C px 233 -7.344347 9 C pz 340 -7.341661 13 C py 392 -6.096627 16 H s 231 -5.559259 9 C px Vector 107 Occ=0.000000D+00 E= 4.443612D-01 MO Center= 1.6D-01, -3.9D-01, -2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 203 -7.173020 8 O s 177 6.933922 7 C px 98 6.855102 4 C pz 149 -6.412900 6 C s 150 -5.608699 6 C px 44 -5.287757 2 N pz 95 4.816173 4 C s 259 -4.596168 10 N py 392 3.863770 16 H s 340 3.766218 13 C py Vector 108 Occ=0.000000D+00 E= 4.473039D-01 MO Center= 4.3D-02, -4.0D-01, -3.8D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.797824 6 C s 95 5.732688 4 C s 177 4.377094 7 C px 232 4.144823 9 C py 124 3.924669 5 C py 382 3.697221 15 H s 179 3.417831 7 C pz 98 -2.958708 4 C pz 259 -2.964710 10 N py 381 2.735758 15 H s Vector 109 Occ=0.000000D+00 E= 4.558679D-01 MO Center= -3.3D-01, 2.5D-01, -2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.620475 6 C s 95 -8.511173 4 C s 340 7.374632 13 C py 97 -6.468673 4 C py 232 -6.393002 9 C py 233 -6.391732 9 C pz 257 -4.919722 10 N s 178 4.224054 7 C py 203 3.955961 8 O s 231 -3.959693 9 C px Vector 110 Occ=0.000000D+00 E= 4.584779D-01 MO Center= 2.4D-01, -1.0D-01, 4.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 18.430364 6 C s 95 -13.882893 4 C s 124 -9.657761 5 C py 203 -8.570337 8 O s 233 -7.683134 9 C pz 340 -7.467378 13 C py 177 -6.645234 7 C px 178 5.842326 7 C py 382 -5.485462 15 H s 338 5.177279 13 C s Vector 111 Occ=0.000000D+00 E= 4.686349D-01 MO Center= -4.9D-01, 4.5D-01, -4.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 9.163598 13 C px 231 -7.812992 9 C px 179 5.961687 7 C pz 177 4.897876 7 C px 43 -4.312976 2 N py 68 4.192025 3 O s 259 -4.173408 10 N py 258 4.117658 10 N px 412 4.122667 18 H s 233 -4.073110 9 C pz Vector 112 Occ=0.000000D+00 E= 4.740707D-01 MO Center= -9.2D-02, -3.3D-02, 1.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 11.401458 4 C s 149 -10.429891 6 C s 258 -6.907188 10 N px 150 6.641005 6 C px 42 -6.439493 2 N px 96 6.234445 4 C px 231 5.581005 9 C px 98 5.419339 4 C pz 123 -5.354592 5 C px 151 -5.378237 6 C py Vector 113 Occ=0.000000D+00 E= 4.800217D-01 MO Center= -3.4D-01, 3.9D-01, 3.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 9.540494 9 C py 259 -8.258186 10 N py 340 -6.111778 13 C py 95 -5.538448 4 C s 177 -4.764006 7 C px 338 -4.563301 13 C s 311 4.262194 12 O s 149 4.229157 6 C s 43 3.936647 2 N py 339 -3.675938 13 C px Vector 114 Occ=0.000000D+00 E= 4.849738D-01 MO Center= -6.4D-01, 2.7D-02, -3.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -59.573786 6 C s 95 56.205339 4 C s 231 25.841694 9 C px 178 -16.626295 7 C py 340 16.688874 13 C py 150 11.989995 6 C px 177 9.547755 7 C px 338 -9.238002 13 C s 232 9.070330 9 C py 96 8.706662 4 C px Vector 115 Occ=0.000000D+00 E= 4.860973D-01 MO Center= 5.2D-01, 1.2D+00, 5.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 178 9.911910 7 C py 203 -7.111956 8 O s 95 -6.650759 4 C s 232 -6.421357 9 C py 149 5.386379 6 C s 124 4.510982 5 C py 123 -4.363678 5 C px 230 -3.789129 9 C s 257 3.574874 10 N s 382 3.204294 15 H s Vector 116 Occ=0.000000D+00 E= 4.944918D-01 MO Center= -1.5D-01, -3.4D-02, -3.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.598826 6 C s 95 -8.895822 4 C s 203 6.515264 8 O s 124 -4.442796 5 C py 177 -4.332670 7 C px 340 -4.278031 13 C py 401 -4.271998 17 H s 42 -4.248907 2 N px 341 -4.191003 13 C pz 231 -4.087816 9 C px Vector 117 Occ=0.000000D+00 E= 5.061560D-01 MO Center= -2.4D-01, -3.4D-01, -5.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.086574 2 N py 14 5.776035 1 O s 340 5.625633 13 C py 421 -5.618542 19 H s 260 4.662034 10 N pz 95 4.040373 4 C s 97 -3.933478 4 C py 365 3.952798 14 O s 149 -3.682090 6 C s 401 -3.386692 17 H s Vector 118 Occ=0.000000D+00 E= 5.115832D-01 MO Center= -3.6D-01, -6.8D-01, -5.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -27.963772 6 C s 95 27.399616 4 C s 177 11.477683 7 C px 232 10.510852 9 C py 97 10.289090 4 C py 43 -8.338898 2 N py 178 -6.960511 7 C py 233 5.887875 9 C pz 14 -5.771327 1 O s 123 5.565703 5 C px Vector 119 Occ=0.000000D+00 E= 5.175312D-01 MO Center= 9.9D-02, 2.4D-02, -7.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 10.835165 13 C py 95 8.609208 4 C s 97 -6.882770 4 C py 41 -6.333422 2 N s 203 -5.821575 8 O s 96 -5.630530 4 C px 177 5.628639 7 C px 149 -5.271832 6 C s 68 5.051346 3 O s 124 5.039297 5 C py Vector 120 Occ=0.000000D+00 E= 5.333494D-01 MO Center= 3.0D-01, 1.2D+00, 9.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 27.847722 4 C s 149 -24.530708 6 C s 257 -16.237778 10 N s 232 15.894278 9 C py 178 -11.198322 7 C py 259 -8.715561 10 N py 233 8.363246 9 C pz 311 7.829019 12 O s 230 6.997785 9 C s 150 6.757015 6 C px Vector 121 Occ=0.000000D+00 E= 5.433764D-01 MO Center= 1.9D-01, 1.5D-01, 3.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.181920 4 C s 149 -15.922827 6 C s 257 -11.117254 10 N s 41 8.155133 2 N s 340 7.494233 13 C py 284 6.411072 11 O s 68 -5.925713 3 O s 178 -5.520510 7 C py 232 5.327566 9 C py 258 5.335248 10 N px Vector 122 Occ=0.000000D+00 E= 5.465028D-01 MO Center= -2.9D-01, -7.9D-01, -8.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -41.959530 6 C s 95 40.257128 4 C s 231 12.257568 9 C px 178 -12.039583 7 C py 177 11.771209 7 C px 232 10.772410 9 C py 341 8.687080 13 C pz 365 7.649778 14 O s 233 7.543869 9 C pz 123 7.079713 5 C px Vector 123 Occ=0.000000D+00 E= 5.546601D-01 MO Center= -7.0D-01, -3.7D-01, -2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 22.444529 2 N s 95 -9.561269 4 C s 14 -9.384716 1 O s 257 9.263722 10 N s 68 -8.735551 3 O s 149 7.635538 6 C s 284 -6.502475 11 O s 311 -4.782122 12 O s 341 -4.017009 13 C pz 232 -3.862611 9 C py Vector 124 Occ=0.000000D+00 E= 5.582772D-01 MO Center= -1.1D+00, -3.3D-02, -3.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 17.684174 10 N s 41 13.348127 2 N s 232 -10.786165 9 C py 95 -8.212875 4 C s 178 7.717956 7 C py 284 -6.986777 11 O s 339 6.883060 13 C px 97 6.612671 4 C py 68 -5.670527 3 O s 42 -4.974342 2 N px Vector 125 Occ=0.000000D+00 E= 5.733017D-01 MO Center= -3.9D-01, 1.1D+00, -6.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 -15.541247 14 O s 149 14.134440 6 C s 257 -12.610268 10 N s 95 -11.343160 4 C s 231 -8.989642 9 C px 421 8.108648 19 H s 258 6.113367 10 N px 284 6.110102 11 O s 341 -5.010988 13 C pz 338 4.978216 13 C s Vector 126 Occ=0.000000D+00 E= 5.806318D-01 MO Center= -3.5D-01, 2.9D-01, -5.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 27.798130 10 N s 41 -17.670444 2 N s 232 -13.578937 9 C py 284 -11.947152 11 O s 311 -11.016204 12 O s 14 10.154494 1 O s 97 -9.636885 4 C py 259 5.837675 10 N py 43 5.273385 2 N py 365 -4.425904 14 O s Vector 127 Occ=0.000000D+00 E= 5.995627D-01 MO Center= 3.2D-01, -2.4D-01, 1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -37.498577 6 C s 95 35.479440 4 C s 41 -16.967592 2 N s 178 -12.081406 7 C py 232 10.916240 9 C py 231 10.662755 9 C px 68 8.530300 3 O s 177 8.128781 7 C px 311 7.568941 12 O s 230 6.680902 9 C s Vector 128 Occ=0.000000D+00 E= 6.216301D-01 MO Center= 1.1D+00, -2.1D-01, 1.5D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.581034 6 C s 95 -8.874541 4 C s 284 7.023451 11 O s 311 -5.236955 12 O s 14 5.170451 1 O s 68 -5.138955 3 O s 232 -4.981649 9 C py 43 4.850220 2 N py 97 -4.543126 4 C py 259 4.360294 10 N py Vector 129 Occ=0.000000D+00 E= 6.379127D-01 MO Center= 5.2D-01, -2.3D-01, 3.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -12.673356 12 O s 68 12.076372 3 O s 149 -11.326785 6 C s 42 9.810047 2 N px 257 9.091577 10 N s 95 8.303665 4 C s 258 8.189873 10 N px 177 7.881823 7 C px 14 -7.450444 1 O s 150 -6.621195 6 C px Vector 130 Occ=0.000000D+00 E= 6.445361D-01 MO Center= 7.3D-01, 5.3D-01, 3.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 14.432136 12 O s 284 -10.990576 11 O s 258 -8.187479 10 N px 41 7.366021 2 N s 260 -7.285467 10 N pz 68 -7.121250 3 O s 340 -6.107659 13 C py 97 6.017513 4 C py 259 -5.866798 10 N py 232 4.690533 9 C py Vector 131 Occ=0.000000D+00 E= 6.481221D-01 MO Center= 5.6D-01, -7.2D-01, 7.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 10.621294 3 O s 150 10.016551 6 C px 42 7.733722 2 N px 14 -7.604883 1 O s 43 -7.007715 2 N py 392 -6.500190 16 H s 95 6.078728 4 C s 340 -5.955955 13 C py 258 -5.870242 10 N px 149 -5.833464 6 C s Vector 132 Occ=0.000000D+00 E= 6.635425D-01 MO Center= 5.5D-01, 2.3D-01, -2.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 6.908238 13 C py 257 5.667457 10 N s 95 5.639220 4 C s 149 -5.539951 6 C s 150 5.032391 6 C px 311 -4.669553 12 O s 68 -4.592009 3 O s 42 -4.502157 2 N px 41 3.930491 2 N s 96 3.268595 4 C px Vector 133 Occ=0.000000D+00 E= 6.759089D-01 MO Center= 5.9D-01, -1.0D-01, 8.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 8.411540 11 O s 340 -6.654093 13 C py 257 -6.187184 10 N s 97 5.404868 4 C py 14 -5.146989 1 O s 232 5.067003 9 C py 43 -4.539714 2 N py 150 3.974507 6 C px 68 3.836945 3 O s 42 3.638166 2 N px Vector 134 Occ=0.000000D+00 E= 6.829428D-01 MO Center= -9.2D-02, -6.0D-02, 2.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -24.136654 6 C s 95 23.641897 4 C s 14 13.889082 1 O s 311 -13.581783 12 O s 68 -13.133590 3 O s 284 12.514370 11 O s 340 11.839453 13 C py 42 -11.297692 2 N px 258 9.455853 10 N px 178 -8.817637 7 C py Vector 135 Occ=0.000000D+00 E= 6.876142D-01 MO Center= 5.2D-01, -5.9D-01, -1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 16.713051 6 C s 95 -14.972468 4 C s 14 13.706860 1 O s 68 -10.631583 3 O s 42 -9.011158 2 N px 43 8.318647 2 N py 178 7.213278 7 C py 123 -6.218717 5 C px 232 -6.243772 9 C py 177 -5.571495 7 C px Vector 136 Occ=0.000000D+00 E= 6.962644D-01 MO Center= 3.4D-01, -6.0D-01, -7.7D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -19.492901 6 C s 95 17.919662 4 C s 97 7.940116 4 C py 14 -7.764070 1 O s 178 -5.700008 7 C py 41 5.654816 2 N s 232 5.536702 9 C py 123 5.341600 5 C px 177 5.138768 7 C px 421 -5.112030 19 H s Vector 137 Occ=0.000000D+00 E= 7.001140D-01 MO Center= 1.1D+00, -5.8D-01, 1.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.335149 6 C s 95 -9.458569 4 C s 41 -8.794797 2 N s 97 -6.547883 4 C py 232 -6.526926 9 C py 14 4.609137 1 O s 257 4.378415 10 N s 98 -4.256466 4 C pz 311 -3.805912 12 O s 96 -3.783491 4 C px Vector 138 Occ=0.000000D+00 E= 7.114646D-01 MO Center= 3.8D-01, 5.5D-01, 3.6D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.878716 6 C s 41 -7.690792 2 N s 95 -7.612337 4 C s 257 -5.525360 10 N s 177 -4.466141 7 C px 97 -4.076963 4 C py 336 -4.000029 13 C py 284 3.276755 11 O s 68 3.121334 3 O s 340 -3.011615 13 C py Vector 139 Occ=0.000000D+00 E= 7.200281D-01 MO Center= 4.4D-01, -6.3D-01, 1.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 6.662056 2 N s 340 -6.573060 13 C py 95 -5.827489 4 C s 14 -5.523320 1 O s 311 4.673213 12 O s 43 -4.564629 2 N py 97 4.387165 4 C py 258 -4.348992 10 N px 177 -3.813746 7 C px 284 -3.389768 11 O s Vector 140 Occ=0.000000D+00 E= 7.247461D-01 MO Center= 1.0D+00, 3.5D-01, 4.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 231 6.136649 9 C px 118 -5.421927 5 C s 177 -3.731052 7 C px 258 -3.625005 10 N px 150 3.595224 6 C px 145 3.498803 6 C s 147 -3.146852 6 C py 96 3.104478 4 C px 178 -3.087255 7 C py 120 -3.039588 5 C py Vector 141 Occ=0.000000D+00 E= 7.469072D-01 MO Center= 1.8D-01, -1.3D-01, 1.7D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.073416 4 C s 149 -18.665180 6 C s 257 -8.963448 10 N s 340 8.841969 13 C py 177 7.810214 7 C px 284 5.876366 11 O s 178 -5.363291 7 C py 258 4.356152 10 N px 232 4.253147 9 C py 41 -4.032966 2 N s Vector 142 Occ=0.000000D+00 E= 7.525759D-01 MO Center= 1.0D+00, -3.5D-01, 1.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.029278 4 C s 149 -6.447661 6 C s 14 5.479960 1 O s 124 4.168048 5 C py 42 -3.957025 2 N px 172 -3.959878 7 C s 91 3.498500 4 C s 43 3.419788 2 N py 147 3.312388 6 C py 150 3.024192 6 C px Vector 143 Occ=0.000000D+00 E= 7.604011D-01 MO Center= 1.6D-02, -2.4D-02, 7.9D-03, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.941063 4 C s 149 -13.031936 6 C s 340 9.085431 13 C py 68 -6.207541 3 O s 42 -5.258783 2 N px 14 5.214811 1 O s 231 3.828745 9 C px 177 3.758756 7 C px 150 3.729783 6 C px 339 -3.466558 13 C px Vector 144 Occ=0.000000D+00 E= 7.773934D-01 MO Center= 9.7D-02, -8.1D-02, -2.7D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.767103 4 C s 149 -14.883913 6 C s 284 8.442521 11 O s 177 8.225968 7 C px 41 -7.204188 2 N s 311 -6.898530 12 O s 340 6.581087 13 C py 258 6.373554 10 N px 260 5.395220 10 N pz 150 -4.922152 6 C px Vector 145 Occ=0.000000D+00 E= 7.899023D-01 MO Center= -2.6D-01, -1.7D-01, 1.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.938514 6 C s 411 -5.850871 18 H s 95 -5.642817 4 C s 233 -4.545991 9 C pz 97 4.377778 4 C py 177 -4.302511 7 C px 232 -3.962354 9 C py 339 -3.911527 13 C px 340 -3.764022 13 C py 335 -3.675353 13 C px Vector 146 Occ=0.000000D+00 E= 7.975464D-01 MO Center= -1.3D-01, 1.8D-01, -1.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.623704 10 N s 149 -4.508329 6 C s 233 4.418744 9 C pz 260 -4.054635 10 N pz 259 -3.773141 10 N py 338 -3.538441 13 C s 284 -3.334190 11 O s 228 -3.304033 9 C py 341 -3.260472 13 C pz 95 3.233302 4 C s Vector 147 Occ=0.000000D+00 E= 8.047528D-01 MO Center= 5.5D-01, -6.4D-01, 2.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.267096 10 N s 41 5.653731 2 N s 227 4.525828 9 C px 232 -3.273123 9 C py 93 2.864304 4 C py 172 -2.825518 7 C s 173 2.776250 7 C px 411 -2.782673 18 H s 68 -2.657744 3 O s 233 -2.629331 9 C pz Vector 148 Occ=0.000000D+00 E= 8.101263D-01 MO Center= 8.7D-01, -8.1D-01, -8.5D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.065055 2 N s 97 6.673630 4 C py 340 -5.511738 13 C py 124 -5.326303 5 C py 14 -3.947944 1 O s 381 -3.913803 15 H s 150 -3.459902 6 C px 232 3.461095 9 C py 123 3.417443 5 C px 119 3.394191 5 C px Vector 149 Occ=0.000000D+00 E= 8.277038D-01 MO Center= 5.5D-01, -5.3D-01, 9.6D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 124 5.864787 5 C py 257 -5.848131 10 N s 381 4.748966 15 H s 120 4.065534 5 C py 41 -3.417709 2 N s 365 3.376018 14 O s 382 3.222463 15 H s 123 -3.102855 5 C px 226 -3.027776 9 C s 339 -2.912862 13 C px Vector 150 Occ=0.000000D+00 E= 8.313774D-01 MO Center= -5.6D-02, -1.1D-01, -4.5D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.775119 10 N s 334 3.658392 13 C s 227 3.091657 9 C px 150 -2.419346 6 C px 172 -2.422744 7 C s 120 -2.231147 5 C py 381 -2.132015 15 H s 173 2.020650 7 C px 253 1.905588 10 N s 411 -1.814485 18 H s Vector 151 Occ=0.000000D+00 E= 8.459017D-01 MO Center= 8.4D-01, -3.9D-01, -5.9D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 9.293813 6 C px 95 8.243541 4 C s 149 -6.465369 6 C s 145 -5.522643 6 C s 146 5.061920 6 C px 123 -4.927580 5 C px 392 -4.947447 16 H s 42 -4.877176 2 N px 93 -4.736340 4 C py 41 -4.626983 2 N s Vector 152 Occ=0.000000D+00 E= 8.554511D-01 MO Center= 1.7D+00, 4.2D-01, 5.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 10.507407 6 C px 95 8.885564 4 C s 231 8.411527 9 C px 149 -7.287153 6 C s 392 -4.710627 16 H s 391 -4.457567 16 H s 145 3.730690 6 C s 258 -3.703217 10 N px 96 3.627107 4 C px 118 3.471229 5 C s Vector 153 Occ=0.000000D+00 E= 8.768436D-01 MO Center= 1.2D+00, 7.3D-01, 7.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.791150 10 N s 95 -4.764342 4 C s 150 -3.810623 6 C px 149 3.595338 6 C s 145 -3.319472 6 C s 97 -3.270001 4 C py 124 2.985844 5 C py 259 -2.833886 10 N py 258 2.661066 10 N px 228 -2.451040 9 C py Vector 154 Occ=0.000000D+00 E= 8.865498D-01 MO Center= 5.7D-01, 2.2D-01, 7.6D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 -4.935055 9 C px 41 4.770686 2 N s 145 4.694507 6 C s 173 -4.568981 7 C px 365 -4.395198 14 O s 229 -3.368534 9 C pz 68 -2.930178 3 O s 336 -2.812654 13 C py 95 2.506583 4 C s 421 2.224405 19 H s Vector 155 Occ=0.000000D+00 E= 9.000927D-01 MO Center= 1.4D+00, -7.9D-01, 2.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.644717 6 C s 119 -5.334299 5 C px 147 -5.001049 6 C py 124 -4.008611 5 C py 284 -3.350208 11 O s 150 3.301214 6 C px 92 -3.077131 4 C px 258 -2.848813 10 N px 118 -2.822950 5 C s 391 -2.779449 16 H s Vector 156 Occ=0.000000D+00 E= 9.074149D-01 MO Center= 9.7D-01, -3.5D-01, 9.1D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.620907 6 C s 95 -9.780798 4 C s 227 -8.194156 9 C px 118 7.671370 5 C s 257 -7.268450 10 N s 173 -6.415253 7 C px 177 -6.364047 7 C px 147 5.716503 6 C py 91 -5.222618 4 C s 203 4.781052 8 O s Vector 157 Occ=0.000000D+00 E= 9.302910D-01 MO Center= 7.9D-01, 7.1D-01, 4.8D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 12.140868 10 N s 226 -7.731709 9 C s 232 -6.459955 9 C py 95 -6.033689 4 C s 311 -4.395915 12 O s 149 3.832874 6 C s 233 -2.654359 9 C pz 97 -2.623178 4 C py 145 2.449491 6 C s 178 2.257499 7 C py Vector 158 Occ=0.000000D+00 E= 9.353471D-01 MO Center= 1.1D+00, -4.0D-01, 7.2D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -17.234724 6 C s 95 16.189026 4 C s 118 10.666252 5 C s 150 7.124662 6 C px 231 6.984342 9 C px 257 6.678067 10 N s 92 -6.467976 4 C px 172 -5.929439 7 C s 226 -4.836557 9 C s 334 -4.691013 13 C s Vector 159 Occ=0.000000D+00 E= 9.460679D-01 MO Center= -1.2D-01, -3.7D-01, -5.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.476453 4 C s 149 -13.434754 6 C s 41 -10.396557 2 N s 118 7.660969 5 C s 92 -7.357344 4 C px 91 6.263842 4 C s 336 5.295329 13 C py 145 -5.125912 6 C s 43 -4.733500 2 N py 178 -4.293613 7 C py Vector 160 Occ=0.000000D+00 E= 9.670331D-01 MO Center= 9.3D-01, 1.9D-01, 4.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.391860 4 C s 149 -7.644970 6 C s 91 6.741880 4 C s 41 -6.011141 2 N s 172 5.940042 7 C s 177 5.401807 7 C px 203 -5.333418 8 O s 228 -3.561278 9 C py 119 3.015827 5 C px 226 -2.801139 9 C s Vector 161 Occ=0.000000D+00 E= 9.740922D-01 MO Center= 3.3D-01, -1.2D+00, -3.0D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 9.346076 2 N s 91 -8.735391 4 C s 93 7.104658 4 C py 119 -5.071612 5 C px 334 -4.444844 13 C s 97 4.276391 4 C py 92 -4.244317 4 C px 118 3.987777 5 C s 258 -3.341690 10 N px 120 -3.155164 5 C py Vector 162 Occ=0.000000D+00 E= 9.838090D-01 MO Center= 3.7D-01, 1.2D-01, 1.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 12.773440 9 C s 95 8.034609 4 C s 149 -6.890174 6 C s 173 5.746567 7 C px 172 -5.587590 7 C s 91 5.087724 4 C s 257 -4.817763 10 N s 232 4.656130 9 C py 93 4.312858 4 C py 178 -3.885903 7 C py Vector 163 Occ=0.000000D+00 E= 9.921942D-01 MO Center= 1.3D+00, 9.6D-02, 2.7D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 173 -10.180592 7 C px 95 9.322631 4 C s 149 -8.153860 6 C s 147 7.309866 6 C py 91 7.246004 4 C s 203 6.492208 8 O s 172 -6.120190 7 C s 145 6.067671 6 C s 119 5.910251 5 C px 93 -5.440113 4 C py Vector 164 Occ=0.000000D+00 E= 1.005212D+00 MO Center= 4.8D-02, 7.0D-01, 2.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -8.015647 6 C s 228 7.681716 9 C py 118 7.323739 5 C s 174 -6.179029 7 C py 149 -5.281181 6 C s 95 5.176631 4 C s 334 5.008396 13 C s 92 -4.241583 4 C px 229 3.390244 9 C pz 203 3.239090 8 O s Vector 165 Occ=0.000000D+00 E= 1.013138D+00 MO Center= 6.0D-02, -1.3D-01, -3.1D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.867493 13 C s 118 -4.962110 5 C s 232 4.768032 9 C py 92 4.471009 4 C px 257 -4.368070 10 N s 93 -4.129434 4 C py 41 -3.596729 2 N s 336 -3.237017 13 C py 339 -3.065995 13 C px 340 -3.015888 13 C py Vector 166 Occ=0.000000D+00 E= 1.019628D+00 MO Center= -1.8D-01, -8.6D-01, -3.6D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -18.879902 6 C s 95 18.106811 4 C s 177 5.984632 7 C px 41 -5.631240 2 N s 91 5.369677 4 C s 178 -5.183020 7 C py 231 4.901025 9 C px 123 4.070866 5 C px 93 -3.943282 4 C py 118 3.695796 5 C s Vector 167 Occ=0.000000D+00 E= 1.026877D+00 MO Center= -6.3D-01, -3.2D-01, 1.2D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 17.047674 6 C s 95 -15.467512 4 C s 231 -6.143241 9 C px 177 -4.765008 7 C px 232 -4.277051 9 C py 178 4.081514 7 C py 257 -3.578849 10 N s 98 -3.459655 4 C pz 97 -3.193997 4 C py 150 -3.019120 6 C px Vector 168 Occ=0.000000D+00 E= 1.030001D+00 MO Center= 1.2D-01, 1.0D+00, 2.1D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 12.735295 6 C s 95 -10.044144 4 C s 257 -7.570630 10 N s 177 -6.165900 7 C px 203 5.751831 8 O s 174 -5.494164 7 C py 340 -4.732236 13 C py 226 3.762460 9 C s 233 -3.291089 9 C pz 231 -3.210371 9 C px Vector 169 Occ=0.000000D+00 E= 1.054149D+00 MO Center= 1.2D-01, 5.8D-01, 3.7D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.526751 7 C s 203 -6.980707 8 O s 174 5.761740 7 C py 227 -4.354629 9 C px 95 4.017426 4 C s 229 -2.842931 9 C pz 149 -2.424289 6 C s 175 2.409002 7 C pz 228 -2.297361 9 C py 199 -2.056545 8 O s Vector 170 Occ=0.000000D+00 E= 1.069673D+00 MO Center= -2.2D-01, -1.0D+00, -1.8D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.192516 2 N s 226 7.462982 9 C s 172 -5.989963 7 C s 95 -5.789323 4 C s 149 5.679773 6 C s 68 -4.244704 3 O s 173 3.370742 7 C px 145 3.216805 6 C s 340 3.130852 13 C py 14 -2.689708 1 O s Vector 171 Occ=0.000000D+00 E= 1.090531D+00 MO Center= 2.0D-01, 8.8D-01, 3.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.365742 10 N s 226 6.542811 9 C s 365 -3.774719 14 O s 95 -3.725649 4 C s 334 -3.282727 13 C s 149 3.192087 6 C s 311 -3.012942 12 O s 145 2.869314 6 C s 228 -2.739956 9 C py 337 -2.599789 13 C pz Vector 172 Occ=0.000000D+00 E= 1.096991D+00 MO Center= 5.3D-01, -4.4D-01, 1.3D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.211767 4 C s 149 -11.630311 6 C s 91 -8.761986 4 C s 334 8.078920 13 C s 41 -7.431181 2 N s 178 -5.279409 7 C py 93 -4.096477 4 C py 120 4.084634 5 C py 231 3.999468 9 C px 232 3.772798 9 C py Vector 173 Occ=0.000000D+00 E= 1.114930D+00 MO Center= 5.8D-01, 7.6D-01, 3.7D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.271152 6 C s 118 -7.702602 5 C s 257 6.634735 10 N s 174 6.521919 7 C py 173 -5.934515 7 C px 91 5.474718 4 C s 227 -4.628890 9 C px 284 -4.312421 11 O s 340 -4.242912 13 C py 334 -4.206985 13 C s Vector 174 Occ=0.000000D+00 E= 1.127011D+00 MO Center= 4.4D-01, -1.6D-01, 1.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.198684 5 C s 91 -6.966889 4 C s 149 -6.016607 6 C s 95 5.807890 4 C s 145 -4.858687 6 C s 119 -4.213948 5 C px 92 -3.832559 4 C px 146 3.507068 6 C px 172 3.093925 7 C s 340 3.024082 13 C py Vector 175 Occ=0.000000D+00 E= 1.139987D+00 MO Center= 7.2D-01, -3.0D-01, 3.6D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 12.762959 6 C s 172 -12.064895 7 C s 226 9.804384 9 C s 91 8.208128 4 C s 118 -7.893689 5 C s 95 7.444914 4 C s 146 -7.473276 6 C px 334 -7.051445 13 C s 149 -6.978155 6 C s 174 6.813085 7 C py Vector 176 Occ=0.000000D+00 E= 1.155566D+00 MO Center= 2.6D-01, 6.6D-01, 1.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -15.827452 6 C s 95 15.430217 4 C s 172 -12.613321 7 C s 226 10.191199 9 C s 91 6.059942 4 C s 178 -6.076679 7 C py 173 6.017801 7 C px 227 6.007587 9 C px 118 -5.848210 5 C s 231 4.934494 9 C px Vector 177 Occ=0.000000D+00 E= 1.161370D+00 MO Center= -1.4D-02, -1.3D-01, -1.1D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 9.362867 13 C s 227 6.592838 9 C px 172 -5.046791 7 C s 118 4.531168 5 C s 174 -4.059988 7 C py 229 3.810020 9 C pz 145 -3.668072 6 C s 173 3.594172 7 C px 91 -3.552776 4 C s 336 3.174738 13 C py Vector 178 Occ=0.000000D+00 E= 1.191681D+00 MO Center= -2.9D-01, 4.4D-01, -2.4D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 12.899278 9 C s 172 -10.070305 7 C s 334 -5.551739 13 C s 95 -5.273848 4 C s 91 4.727164 4 C s 173 4.501326 7 C px 335 -4.399915 13 C px 227 4.202252 9 C px 149 4.030675 6 C s 177 -2.988507 7 C px Vector 179 Occ=0.000000D+00 E= 1.204710D+00 MO Center= -2.2D-02, -2.8D-01, -1.1D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.829351 6 C s 311 -3.782139 12 O s 172 -3.635876 7 C s 149 -3.444011 6 C s 95 3.396874 4 C s 91 3.057176 4 C s 336 2.997284 13 C py 257 2.938446 10 N s 334 -2.664065 13 C s 226 2.527679 9 C s Vector 180 Occ=0.000000D+00 E= 1.213245D+00 MO Center= 9.8D-02, 7.0D-02, -5.1D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 12.558478 5 C s 145 -12.555992 6 C s 120 5.161984 5 C py 146 4.704570 6 C px 92 -4.088112 4 C px 41 -3.667493 2 N s 174 -3.557372 7 C py 91 -3.445159 4 C s 336 3.342349 13 C py 253 2.966532 10 N s Vector 181 Occ=0.000000D+00 E= 1.224438D+00 MO Center= -5.4D-01, 1.4D-02, 3.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.397645 4 C s 118 -4.841338 5 C s 253 3.716707 10 N s 311 -3.619275 12 O s 95 -3.163414 4 C s 37 -3.139648 2 N s 149 2.791081 6 C s 178 2.707672 7 C py 41 2.662691 2 N s 231 -2.334902 9 C px Vector 182 Occ=0.000000D+00 E= 1.226229D+00 MO Center= -1.6D-01, -1.3D+00, -2.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -17.262259 6 C s 95 16.671763 4 C s 118 8.297014 5 C s 91 -7.569469 4 C s 145 -6.837576 6 C s 41 -6.274809 2 N s 177 5.439016 7 C px 226 5.023301 9 C s 37 -4.665728 2 N s 120 4.579621 5 C py Vector 183 Occ=0.000000D+00 E= 1.235841D+00 MO Center= -2.3D-01, 3.9D-01, 2.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.808296 7 C s 95 -5.009809 4 C s 149 4.890021 6 C s 334 -3.892426 13 C s 118 3.716993 5 C s 145 -3.695152 6 C s 226 -3.234456 9 C s 340 -2.826238 13 C py 311 2.535732 12 O s 365 2.237758 14 O s Vector 184 Occ=0.000000D+00 E= 1.242115D+00 MO Center= 3.2D-01, 5.4D-01, 4.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 3.873529 12 O s 91 3.711065 4 C s 334 -3.668425 13 C s 93 2.738152 4 C py 149 -2.701620 6 C s 95 2.677661 4 C s 14 2.663480 1 O s 41 -2.574519 2 N s 227 2.572492 9 C px 203 -2.542220 8 O s Vector 185 Occ=0.000000D+00 E= 1.253673D+00 MO Center= 8.1D-01, 8.3D-01, 5.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -14.576784 6 C s 95 13.756358 4 C s 172 -9.707842 7 C s 178 -8.397419 7 C py 232 7.252662 9 C py 145 5.592587 6 C s 257 -4.574614 10 N s 203 4.506614 8 O s 231 3.628700 9 C px 123 3.609533 5 C px Vector 186 Occ=0.000000D+00 E= 1.254840D+00 MO Center= -4.1D-01, -1.2D+00, -2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -9.450215 5 C s 145 9.472884 6 C s 91 8.759837 4 C s 149 -6.398498 6 C s 334 -5.660128 13 C s 95 5.246106 4 C s 37 -4.042443 2 N s 146 -3.640899 6 C px 174 3.487150 7 C py 172 -3.361829 7 C s Vector 187 Occ=0.000000D+00 E= 1.257103D+00 MO Center= -2.6D-01, -1.0D+00, -3.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 10.489159 5 C s 91 -8.885145 4 C s 145 -6.857658 6 C s 92 -3.778542 4 C px 340 -3.353594 13 C py 146 3.248943 6 C px 119 -3.113602 5 C px 120 3.087232 5 C py 93 -3.071307 4 C py 365 2.937821 14 O s Vector 188 Occ=0.000000D+00 E= 1.264823D+00 MO Center= -3.3D-01, -5.1D-01, -4.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 6.047404 9 C s 149 -5.089296 6 C s 173 4.960668 7 C px 95 4.312165 4 C s 227 4.314932 9 C px 177 3.902111 7 C px 92 -3.401647 4 C px 172 -3.345270 7 C s 257 3.300509 10 N s 203 -3.143201 8 O s Vector 189 Occ=0.000000D+00 E= 1.276488D+00 MO Center= 4.2D-01, 4.2D-01, 1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.496619 6 C s 149 -8.476778 6 C s 95 7.692620 4 C s 118 -4.647779 5 C s 119 -4.482757 5 C px 203 -3.934268 8 O s 174 3.906004 7 C py 68 3.731823 3 O s 334 -3.727940 13 C s 120 -3.652201 5 C py Vector 190 Occ=0.000000D+00 E= 1.279268D+00 MO Center= 9.2D-01, 5.8D-01, 5.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 13.968821 6 C s 95 -12.609158 4 C s 145 6.069174 6 C s 231 -5.812979 9 C px 14 -5.381390 1 O s 91 -4.805734 4 C s 178 4.756144 7 C py 233 -4.530125 9 C pz 179 4.352215 7 C pz 365 -3.635610 14 O s Vector 191 Occ=0.000000D+00 E= 1.287546D+00 MO Center= -2.1D-01, -5.3D-02, -1.6D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 18.006669 4 C s 149 -17.634329 6 C s 145 8.638807 6 C s 340 6.277150 13 C py 178 -5.793711 7 C py 284 5.105098 11 O s 257 -4.926472 10 N s 91 -4.608470 4 C s 177 4.419159 7 C px 231 4.283330 9 C px Vector 192 Occ=0.000000D+00 E= 1.306796D+00 MO Center= -5.0D-01, 1.4D-01, -1.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -13.146130 6 C s 95 12.392188 4 C s 226 -7.028904 9 C s 172 6.604855 7 C s 173 -5.058398 7 C px 284 -4.959504 11 O s 231 4.545652 9 C px 340 4.368659 13 C py 227 -4.176337 9 C px 93 3.981917 4 C py Vector 193 Occ=0.000000D+00 E= 1.312191D+00 MO Center= -5.0D-01, -1.6D-01, 1.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.032074 6 C s 118 -8.366185 5 C s 172 -7.725845 7 C s 257 6.486718 10 N s 120 -4.935697 5 C py 146 -4.543033 6 C px 95 -4.189776 4 C s 91 4.092525 4 C s 232 -3.581523 9 C py 149 3.490151 6 C s Vector 194 Occ=0.000000D+00 E= 1.312946D+00 MO Center= -3.3D-01, -4.8D-01, -3.1D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.547437 4 C s 149 -9.495634 6 C s 118 8.485404 5 C s 172 8.447391 7 C s 226 -8.214169 9 C s 173 -6.028760 7 C px 227 -6.034772 9 C px 68 -5.628902 3 O s 91 -5.574632 4 C s 253 4.148598 10 N s Vector 195 Occ=0.000000D+00 E= 1.328046D+00 MO Center= -5.0D-03, 8.5D-01, 8.0D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 9.653351 12 O s 284 -8.645050 11 O s 334 7.634730 13 C s 365 -6.389471 14 O s 258 -5.773284 10 N px 172 -5.721363 7 C s 254 -4.770787 10 N px 256 -4.428308 10 N pz 260 -4.431572 10 N pz 307 3.969846 12 O s Vector 196 Occ=0.000000D+00 E= 1.330477D+00 MO Center= -1.4D-01, -5.5D-02, -1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -18.250433 6 C s 95 17.592866 4 C s 257 -6.226832 10 N s 178 -5.753629 7 C py 311 5.446767 12 O s 232 5.278507 9 C py 177 4.725950 7 C px 147 -4.208911 6 C py 227 4.012801 9 C px 97 3.759105 4 C py Vector 197 Occ=0.000000D+00 E= 1.338351D+00 MO Center= -2.8D-01, -4.4D-01, -2.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -8.661276 5 C s 14 8.208845 1 O s 68 -7.493381 3 O s 92 6.522449 4 C px 42 -6.305744 2 N px 149 6.309164 6 C s 226 -6.329609 9 C s 311 -5.939114 12 O s 38 -5.459595 2 N px 334 5.288449 13 C s Vector 198 Occ=0.000000D+00 E= 1.348171D+00 MO Center= 1.8D-01, 1.7D-01, 3.7D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.232995 13 C s 172 6.043692 7 C s 228 5.118743 9 C py 174 -4.712917 7 C py 41 4.469714 2 N s 145 -4.270095 6 C s 118 -4.181963 5 C s 253 -3.967352 10 N s 92 3.771513 4 C px 97 3.770731 4 C py Vector 199 Occ=0.000000D+00 E= 1.359992D+00 MO Center= -7.8D-01, -1.3D-01, -2.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.363362 4 C s 149 -13.187244 6 C s 232 6.167644 9 C py 14 5.663651 1 O s 178 -5.629859 7 C py 257 -5.634924 10 N s 118 -4.980263 5 C s 41 -4.264221 2 N s 340 4.061190 13 C py 43 3.922936 2 N py Vector 200 Occ=0.000000D+00 E= 1.365261D+00 MO Center= 3.4D-01, -5.5D-01, 1.6D-04, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 14.517565 7 C s 227 -8.821614 9 C px 226 -6.695156 9 C s 95 -6.531095 4 C s 149 6.128883 6 C s 334 -5.762861 13 C s 145 -5.556646 6 C s 173 -5.250422 7 C px 254 3.851260 10 N px 14 -3.514653 1 O s Vector 201 Occ=0.000000D+00 E= 1.385319D+00 MO Center= 3.9D-01, 1.1D-01, 8.4D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 11.915249 5 C s 145 -9.697493 6 C s 172 8.331561 7 C s 226 -5.622660 9 C s 92 -5.417415 4 C px 14 -4.619263 1 O s 120 4.522548 5 C py 146 4.264809 6 C px 311 -3.946209 12 O s 227 -3.732402 9 C px Vector 202 Occ=0.000000D+00 E= 1.395493D+00 MO Center= -6.5D-01, 1.4D-01, -3.8D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 8.063682 9 C px 149 -6.013926 6 C s 172 -6.021140 7 C s 68 -5.393761 3 O s 95 5.189148 4 C s 253 4.967857 10 N s 340 4.847674 13 C py 42 -4.785379 2 N px 41 4.564021 2 N s 284 -4.485497 11 O s Vector 203 Occ=0.000000D+00 E= 1.399285D+00 MO Center= -9.4D-02, -6.1D-01, -1.8D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 14.120477 6 C s 118 -9.422828 5 C s 37 8.361484 2 N s 172 -7.803832 7 C s 93 6.853677 4 C py 120 -6.454254 5 C py 41 6.247944 2 N s 146 -5.373704 6 C px 334 -5.104334 13 C s 91 4.841772 4 C s Vector 204 Occ=0.000000D+00 E= 1.411553D+00 MO Center= 5.3D-01, -1.1D-01, -1.2D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.482297 4 C s 118 5.272158 5 C s 145 -5.277476 6 C s 334 -4.784260 13 C s 147 4.330053 6 C py 93 4.031879 4 C py 119 3.244989 5 C px 172 -3.163234 7 C s 284 3.155804 11 O s 38 3.082913 2 N px Vector 205 Occ=0.000000D+00 E= 1.417567D+00 MO Center= 1.0D-01, 1.3D-01, 6.5D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -4.630371 13 C s 257 4.315213 10 N s 340 -4.155437 13 C py 365 3.846233 14 O s 41 -3.774198 2 N s 145 -3.685472 6 C s 68 3.282563 3 O s 254 2.944021 10 N px 172 2.912105 7 C s 311 -2.864327 12 O s Vector 206 Occ=0.000000D+00 E= 1.436300D+00 MO Center= 2.1D-01, -1.4D-01, 2.4D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 12.093974 13 C s 226 -7.681123 9 C s 14 5.749977 1 O s 93 -5.238489 4 C py 68 -4.730248 3 O s 42 -4.533464 2 N px 91 -4.364137 4 C s 335 3.599842 13 C px 43 3.567624 2 N py 173 -2.979273 7 C px Vector 207 Occ=0.000000D+00 E= 1.446109D+00 MO Center= 1.7D-01, 1.2D+00, 4.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 -6.758389 9 C py 91 6.524966 4 C s 334 -5.805214 13 C s 14 5.755801 1 O s 119 5.658734 5 C px 311 -5.684926 12 O s 147 5.388495 6 C py 340 5.372222 13 C py 253 5.111533 10 N s 174 4.950704 7 C py Vector 208 Occ=0.000000D+00 E= 1.464526D+00 MO Center= 5.2D-02, -7.3D-01, -3.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.852195 5 C s 226 -5.145438 9 C s 92 -4.448623 4 C px 147 3.720403 6 C py 42 3.643074 2 N px 41 -3.587561 2 N s 120 3.402586 5 C py 173 -3.417759 7 C px 257 3.279988 10 N s 68 3.110502 3 O s Vector 209 Occ=0.000000D+00 E= 1.479487D+00 MO Center= 2.5D-01, -3.6D-01, 5.0D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.207336 3 O s 91 6.791106 4 C s 42 6.058527 2 N px 172 -5.551622 7 C s 14 -4.807242 1 O s 336 4.687543 13 C py 284 -3.970548 11 O s 95 -3.633629 4 C s 93 3.566403 4 C py 145 3.530940 6 C s Vector 210 Occ=0.000000D+00 E= 1.488441D+00 MO Center= 9.6D-01, -1.6D-01, 2.5D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 14.401221 4 C s 119 14.351449 5 C px 147 12.787741 6 C py 92 12.695457 4 C px 172 -10.527041 7 C s 95 9.840466 4 C s 118 -9.483098 5 C s 149 -8.958438 6 C s 173 -8.784892 7 C px 174 8.508515 7 C py Vector 211 Occ=0.000000D+00 E= 1.501365D+00 MO Center= 3.6D-01, -5.1D-01, -4.0D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.040065 13 C s 145 -7.092725 6 C s 149 5.694291 6 C s 95 -5.215509 4 C s 337 3.904939 13 C pz 92 3.741222 4 C px 227 2.984837 9 C px 93 -2.896896 4 C py 146 2.757919 6 C px 228 2.746468 9 C py Vector 212 Occ=0.000000D+00 E= 1.504687D+00 MO Center= 3.7D-01, -8.0D-01, -4.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 19.092022 13 C s 93 -10.684468 4 C py 95 9.547241 4 C s 149 -9.500896 6 C s 91 -8.205494 4 C s 92 7.115300 4 C px 172 -5.280792 7 C s 145 -5.232128 6 C s 120 5.184636 5 C py 336 -4.789028 13 C py Vector 213 Occ=0.000000D+00 E= 1.520795D+00 MO Center= 1.3D-01, -1.7D-01, 1.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 15.508676 9 C s 173 10.658203 7 C px 118 -10.070310 5 C s 172 -9.471151 7 C s 227 7.396483 9 C px 95 6.483348 4 C s 147 -5.615211 6 C py 92 4.956460 4 C px 149 -4.947873 6 C s 257 -4.208160 10 N s Vector 214 Occ=0.000000D+00 E= 1.526676D+00 MO Center= 1.1D-01, -1.4D-01, -4.0D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 11.023405 9 C s 41 7.486852 2 N s 284 6.572331 11 O s 68 -6.048008 3 O s 334 -5.807913 13 C s 336 -5.456407 13 C py 91 -5.150055 4 C s 337 -4.655127 13 C pz 257 -4.130195 10 N s 258 4.004807 10 N px Vector 215 Occ=0.000000D+00 E= 1.543344D+00 MO Center= 4.7D-01, -4.7D-01, -2.4D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 -9.220792 7 C s 91 8.793874 4 C s 118 -7.929135 5 C s 119 5.816454 5 C px 227 5.446708 9 C px 145 4.372863 6 C s 146 -3.797615 6 C px 334 3.746200 13 C s 124 -3.623236 5 C py 92 3.581724 4 C px Vector 216 Occ=0.000000D+00 E= 1.546823D+00 MO Center= -1.0D-01, 4.2D-01, -9.2D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.765664 6 C s 95 -9.766947 4 C s 145 -7.400562 6 C s 334 6.938307 13 C s 231 -4.135534 9 C px 91 -3.811649 4 C s 421 3.576155 19 H s 227 3.408655 9 C px 365 -3.400987 14 O s 174 -3.020882 7 C py Vector 217 Occ=0.000000D+00 E= 1.554131D+00 MO Center= 2.6D-01, -1.1D-01, 2.9D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 12.866939 13 C s 226 -9.610953 9 C s 93 -7.146888 4 C py 95 5.597056 4 C s 149 -5.601260 6 C s 337 5.275573 13 C pz 147 5.236341 6 C py 335 4.976058 13 C px 119 4.489699 5 C px 173 -4.332559 7 C px Vector 218 Occ=0.000000D+00 E= 1.573357D+00 MO Center= 2.4D-02, -2.9D-01, -9.4D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 9.827638 9 C s 172 -8.221985 7 C s 118 -7.933857 5 C s 173 7.041713 7 C px 227 6.338992 9 C px 149 5.212179 6 C s 95 -5.033617 4 C s 257 4.075559 10 N s 147 -3.041986 6 C py 92 2.881497 4 C px Vector 219 Occ=0.000000D+00 E= 1.594291D+00 MO Center= 9.9D-01, 4.6D-02, 3.4D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 8.583793 4 C s 118 -7.207405 5 C s 150 -5.283230 6 C px 227 4.937237 9 C px 334 4.643623 13 C s 172 -4.235118 7 C s 95 -4.173141 4 C s 119 4.093540 5 C px 257 3.775835 10 N s 336 3.773079 13 C py Vector 220 Occ=0.000000D+00 E= 1.608543D+00 MO Center= -4.1D-01, 9.1D-01, -1.9D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.822032 13 C s 145 -7.608724 6 C s 91 -7.302669 4 C s 118 5.569851 5 C s 284 -5.523017 11 O s 227 4.640063 9 C px 173 4.092696 7 C px 257 3.826652 10 N s 174 -3.775261 7 C py 119 -3.307434 5 C px Vector 221 Occ=0.000000D+00 E= 1.614893D+00 MO Center= 8.0D-01, 5.4D-01, 4.6D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 11.287257 4 C s 227 7.692980 9 C px 336 7.185602 13 C py 172 -7.113542 7 C s 41 -4.943801 2 N s 95 4.782636 4 C s 149 -4.313063 6 C s 401 -3.771100 17 H s 118 -3.466283 5 C s 37 -3.270373 2 N s Vector 222 Occ=0.000000D+00 E= 1.633501D+00 MO Center= 1.4D-01, -2.3D-01, 6.9D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.432694 7 C s 226 -8.065393 9 C s 334 6.638613 13 C s 149 4.355410 6 C s 118 4.316220 5 C s 411 -3.769575 18 H s 146 3.530477 6 C px 145 -3.325479 6 C s 173 -3.144338 7 C px 391 -2.723872 16 H s Vector 223 Occ=0.000000D+00 E= 1.649606D+00 MO Center= 2.6D-01, -1.7D-01, -1.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.506934 6 C s 284 4.306811 11 O s 68 3.932115 3 O s 150 -3.696090 6 C px 258 3.682141 10 N px 334 -3.655698 13 C s 42 3.270951 2 N px 257 -3.195123 10 N s 177 3.101817 7 C px 365 -2.938621 14 O s Vector 224 Occ=0.000000D+00 E= 1.679404D+00 MO Center= 2.2D-01, -5.4D-01, -2.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.442470 6 C s 95 -4.811744 4 C s 365 -3.641429 14 O s 91 -3.306484 4 C s 177 -3.208323 7 C px 226 3.069996 9 C s 150 2.652650 6 C px 391 -2.524536 16 H s 336 -2.456904 13 C py 334 2.178626 13 C s Vector 225 Occ=0.000000D+00 E= 1.702327D+00 MO Center= -1.8D-02, 1.8D-01, -1.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.587605 4 C s 361 -3.162321 14 O s 226 3.035983 9 C s 334 -2.955295 13 C s 149 -2.120406 6 C s 124 -1.723130 5 C py 255 1.581899 10 N py 381 -1.575647 15 H s 340 -1.564544 13 C py 95 1.551874 4 C s Vector 226 Occ=0.000000D+00 E= 1.714141D+00 MO Center= -2.3D-01, -1.2D+00, -3.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.716094 7 C s 226 -4.680301 9 C s 68 -3.406930 3 O s 381 2.715469 15 H s 123 -2.646027 5 C px 124 2.637770 5 C py 118 -2.405651 5 C s 42 -2.313537 2 N px 340 2.172082 13 C py 14 2.136423 1 O s Vector 227 Occ=0.000000D+00 E= 1.729444D+00 MO Center= 5.5D-01, 1.4D+00, 6.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 10.787245 10 N s 91 8.075156 4 C s 172 -6.754800 7 C s 336 5.235227 13 C py 232 -5.151645 9 C py 253 5.059519 10 N s 311 -4.195965 12 O s 145 3.973151 6 C s 334 -3.832746 13 C s 228 -3.740480 9 C py Vector 228 Occ=0.000000D+00 E= 1.739754D+00 MO Center= -6.0D-01, 4.7D-02, -1.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.480962 6 C s 95 -5.239539 4 C s 411 -4.381274 18 H s 91 3.667535 4 C s 145 3.448294 6 C s 335 -3.436028 13 C px 410 -3.435620 18 H s 150 -3.011993 6 C px 231 -2.930083 9 C px 233 -2.700629 9 C pz Vector 229 Occ=0.000000D+00 E= 1.753900D+00 MO Center= 1.3D-01, -3.6D-01, 7.4D-03, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.661103 6 C s 68 -3.935766 3 O s 95 -3.805860 4 C s 257 -3.746566 10 N s 226 3.428282 9 C s 120 -3.093621 5 C py 124 -2.993170 5 C py 311 2.859216 12 O s 380 -2.830474 15 H s 381 -2.823497 15 H s Vector 230 Occ=0.000000D+00 E= 1.783442D+00 MO Center= -2.9D-01, 3.1D-01, 4.4D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.153508 4 C s 149 -4.150423 6 C s 118 4.116764 5 C s 257 -4.093935 10 N s 37 -3.053034 2 N s 232 2.246568 9 C py 311 2.192418 12 O s 92 -2.073189 4 C px 421 -1.904906 19 H s 178 -1.777716 7 C py Vector 231 Occ=0.000000D+00 E= 1.795754D+00 MO Center= -1.8D-01, -1.2D+00, -3.5D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.635797 2 N s 93 4.732895 4 C py 284 4.540856 11 O s 334 -4.075084 13 C s 41 3.665101 2 N s 92 3.344781 4 C px 257 -3.212674 10 N s 172 2.798386 7 C s 97 2.782129 4 C py 91 -2.763676 4 C s Vector 232 Occ=0.000000D+00 E= 1.809567D+00 MO Center= -4.1D-02, 6.5D-01, 3.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.458233 13 C s 91 -9.243598 4 C s 257 -9.170131 10 N s 226 -7.859553 9 C s 95 7.574689 4 C s 311 7.475619 12 O s 41 -6.894615 2 N s 149 -6.385815 6 C s 118 5.707123 5 C s 150 5.083884 6 C px Vector 233 Occ=0.000000D+00 E= 1.816240D+00 MO Center= -1.4D-01, -3.2D-01, -1.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 11.644308 9 C s 172 -9.172549 7 C s 41 6.686233 2 N s 95 -4.462997 4 C s 149 4.208390 6 C s 91 -3.801505 4 C s 173 3.683184 7 C px 227 3.402972 9 C px 253 -3.092538 10 N s 257 -2.775042 10 N s Vector 234 Occ=0.000000D+00 E= 1.830749D+00 MO Center= -6.9D-01, -1.7D+00, -4.9D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 15.887367 2 N s 226 -9.591520 9 C s 14 -7.313014 1 O s 68 -6.082054 3 O s 95 -6.066655 4 C s 97 5.530567 4 C py 334 5.556758 13 C s 149 5.288204 6 C s 145 -4.568849 6 C s 172 4.358064 7 C s Vector 235 Occ=0.000000D+00 E= 1.839751D+00 MO Center= -2.9D-01, 1.3D+00, 4.3D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 12.719617 4 C s 257 -12.316753 10 N s 118 -8.504233 5 C s 284 7.851938 11 O s 334 -7.002973 13 C s 253 6.735379 10 N s 145 5.838659 6 C s 232 5.690697 9 C py 174 5.187660 7 C py 41 -4.942171 2 N s Vector 236 Occ=0.000000D+00 E= 1.854074D+00 MO Center= 8.4D-01, -1.8D-02, 2.2D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 17.011429 5 C s 145 -14.961428 6 C s 91 -12.556914 4 C s 172 10.403438 7 C s 37 4.016794 2 N s 95 -3.703403 4 C s 257 -3.358058 10 N s 199 -3.327164 8 O s 340 -3.137258 13 C py 92 -3.056391 4 C px Vector 237 Occ=0.000000D+00 E= 1.863677D+00 MO Center= -4.2D-01, 1.7D-01, 6.7D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.075549 4 C s 257 -8.184768 10 N s 118 -7.991274 5 C s 226 6.969750 9 C s 227 -5.044998 9 C px 14 -4.881831 1 O s 253 -4.588995 10 N s 145 4.349656 6 C s 255 3.611603 10 N py 232 3.480713 9 C py Vector 238 Occ=0.000000D+00 E= 1.880120D+00 MO Center= 3.4D-02, 7.3D-01, 3.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 7.177567 12 O s 284 -5.259431 11 O s 41 4.888231 2 N s 227 -4.849734 9 C px 173 -4.308605 7 C px 258 -4.124573 10 N px 257 -3.830292 10 N s 336 -3.835984 13 C py 93 -3.500921 4 C py 260 -3.179188 10 N pz Vector 239 Occ=0.000000D+00 E= 1.886157D+00 MO Center= -9.1D-02, 1.0D-01, -1.4D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.545240 4 C s 149 -5.146916 6 C s 93 3.747260 4 C py 145 3.523245 6 C s 226 3.422085 9 C s 311 -3.383385 12 O s 91 -3.298349 4 C s 92 -3.250004 4 C px 172 -3.210976 7 C s 336 3.075748 13 C py Vector 240 Occ=0.000000D+00 E= 1.922901D+00 MO Center= -4.4D-01, -1.3D+00, -4.2D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.949293 1 O s 68 -7.555986 3 O s 42 -5.677307 2 N px 145 -5.404529 6 C s 43 4.291917 2 N py 228 3.065350 9 C py 253 -2.933396 10 N s 311 2.715673 12 O s 334 2.694559 13 C s 10 -2.475985 1 O s Vector 241 Occ=0.000000D+00 E= 1.940197D+00 MO Center= -3.2D-01, -8.0D-01, -1.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.943612 6 C s 68 -8.482956 3 O s 118 -8.268564 5 C s 14 7.332830 1 O s 42 -6.406610 2 N px 257 6.220582 10 N s 91 6.079367 4 C s 334 -5.999219 13 C s 95 5.966268 4 C s 149 -5.839244 6 C s Vector 242 Occ=0.000000D+00 E= 1.956238D+00 MO Center= 1.9D-01, 2.1D-01, 2.4D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 19.552554 6 C s 118 -17.170688 5 C s 334 -9.936667 13 C s 172 -9.460992 7 C s 311 9.088907 12 O s 93 8.256266 4 C py 41 7.671965 2 N s 284 -7.216624 11 O s 120 -7.005438 5 C py 91 6.767466 4 C s Vector 243 Occ=0.000000D+00 E= 1.972970D+00 MO Center= -3.4D-01, 4.4D-01, 1.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 9.972915 7 C s 118 8.947438 5 C s 145 -8.799483 6 C s 226 -7.898187 9 C s 254 4.522854 10 N px 284 -4.346170 11 O s 253 4.196695 10 N s 93 -3.812075 4 C py 92 -3.747120 4 C px 146 3.685575 6 C px Vector 244 Occ=0.000000D+00 E= 1.995187D+00 MO Center= 4.5D-01, 1.7D-01, 1.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.168164 5 C s 226 4.784750 9 C s 257 -4.687475 10 N s 334 -4.697281 13 C s 92 -3.864965 4 C px 145 -3.509584 6 C s 149 3.388133 6 C s 336 3.384194 13 C py 380 -3.258938 15 H s 37 3.140781 2 N s Vector 245 Occ=0.000000D+00 E= 1.998947D+00 MO Center= 6.4D-01, 1.0D+00, 6.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.005293 6 C s 91 -2.777708 4 C s 227 -2.720449 9 C px 334 2.706099 13 C s 255 2.350688 10 N py 228 1.950711 9 C py 254 -1.913845 10 N px 173 -1.878791 7 C px 226 -1.872185 9 C s 257 1.733691 10 N s Vector 246 Occ=0.000000D+00 E= 2.013285D+00 MO Center= -5.0D-01, -4.9D-01, -4.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.499731 13 C s 118 -5.532112 5 C s 226 -5.175213 9 C s 228 5.075851 9 C py 229 3.900869 9 C pz 336 3.663038 13 C py 38 -3.602442 2 N px 365 2.904562 14 O s 14 -2.654283 1 O s 91 2.441893 4 C s Vector 247 Occ=0.000000D+00 E= 2.030617D+00 MO Center= -1.4D-01, -3.5D-01, -1.9D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 7.960450 5 C s 334 5.402884 13 C s 226 -3.737227 9 C s 227 3.527153 9 C px 41 3.381524 2 N s 14 -3.078067 1 O s 145 -3.082261 6 C s 92 -2.987672 4 C px 172 -2.980243 7 C s 91 -2.840190 4 C s Vector 248 Occ=0.000000D+00 E= 2.060550D+00 MO Center= -2.8D-01, 1.3D+00, 3.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 -9.417795 9 C px 172 9.340852 7 C s 37 4.782824 2 N s 255 4.695139 10 N py 173 -4.639811 7 C px 334 -4.459637 13 C s 256 3.913298 10 N pz 307 -3.817438 12 O s 92 3.622913 4 C px 229 -3.289954 9 C pz Vector 249 Occ=0.000000D+00 E= 2.080730D+00 MO Center= -3.7D-01, -2.3D-01, -5.6D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.681594 6 C s 226 7.605873 9 C s 172 -7.222611 7 C s 228 -5.425541 9 C py 91 -4.985887 4 C s 174 4.584415 7 C py 336 -4.407623 13 C py 334 -3.691016 13 C s 337 -3.335233 13 C pz 92 -3.038289 4 C px Vector 250 Occ=0.000000D+00 E= 2.093793D+00 MO Center= -3.1D-01, -9.2D-01, -2.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 11.994068 7 C s 145 -9.436293 6 C s 226 -8.291059 9 C s 336 8.279015 13 C py 93 8.233814 4 C py 92 -7.874555 4 C px 118 7.125748 5 C s 38 6.172488 2 N px 174 -6.086952 7 C py 149 -5.004328 6 C s Vector 251 Occ=0.000000D+00 E= 2.118781D+00 MO Center= -6.3D-02, 8.6D-01, 3.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 -4.081828 13 C py 334 3.777324 13 C s 226 3.680170 9 C s 253 -3.429909 10 N s 91 -3.374373 4 C s 254 -3.171765 10 N px 257 3.113214 10 N s 307 2.762857 12 O s 93 -2.573700 4 C py 228 2.401004 9 C py Vector 252 Occ=0.000000D+00 E= 2.143568D+00 MO Center= 3.4D-01, 6.3D-02, -1.6D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.465367 13 C s 95 5.039977 4 C s 149 -4.935509 6 C s 93 -2.990475 4 C py 118 -2.820902 5 C s 226 -2.454400 9 C s 92 2.096251 4 C px 232 1.968469 9 C py 380 1.913608 15 H s 38 -1.842263 2 N px Vector 253 Occ=0.000000D+00 E= 2.164204D+00 MO Center= 9.7D-02, -1.2D+00, -2.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 9.813147 7 C s 145 -8.435611 6 C s 37 -8.178101 2 N s 118 7.539899 5 C s 227 -5.556926 9 C px 226 -4.477295 9 C s 95 -4.368048 4 C s 146 4.029553 6 C px 149 4.028368 6 C s 173 -3.897661 7 C px Vector 254 Occ=0.000000D+00 E= 2.171108D+00 MO Center= 1.3D-01, 7.6D-01, 3.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.938420 7 C s 334 -4.560376 13 C s 227 -4.498709 9 C px 91 3.932913 4 C s 226 -3.370815 9 C s 173 -3.112686 7 C px 149 2.797509 6 C s 37 -2.698195 2 N s 95 -2.562687 4 C s 253 2.360563 10 N s Vector 255 Occ=0.000000D+00 E= 2.184567D+00 MO Center= 9.3D-02, -1.0D+00, -5.6D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 8.846804 4 C px 118 -7.128699 5 C s 39 4.831745 2 N py 119 4.697887 5 C px 37 4.669998 2 N s 334 4.322024 13 C s 336 -3.890813 13 C py 172 -2.437404 7 C s 93 -2.419455 4 C py 64 -2.258064 3 O s Vector 256 Occ=0.000000D+00 E= 2.195579D+00 MO Center= -1.1D-02, 1.5D+00, 4.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.437138 9 C s 253 -9.021912 10 N s 334 -8.311447 13 C s 227 -5.306098 9 C px 145 4.321905 6 C s 174 3.355651 7 C py 280 3.298559 11 O s 229 -2.936944 9 C pz 118 -2.633965 5 C s 255 2.623957 10 N py Vector 257 Occ=0.000000D+00 E= 2.253294D+00 MO Center= -4.7D-01, -5.3D-01, -4.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.747928 4 C s 336 5.103975 13 C py 37 -5.004062 2 N s 172 -3.527288 7 C s 149 3.439732 6 C s 95 -3.245486 4 C s 380 -3.076188 15 H s 390 2.348384 16 H s 131 -2.325987 5 C d -2 227 2.297030 9 C px Vector 258 Occ=0.000000D+00 E= 2.270452D+00 MO Center= -8.3D-01, -1.9D+00, -6.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.947884 9 C s 91 -2.177329 4 C s 253 -2.141404 10 N s 334 -2.126796 13 C s 149 2.092166 6 C s 95 -1.812685 4 C s 118 1.435026 5 C s 336 -1.375741 13 C py 37 1.042150 2 N s 280 0.991003 11 O s Vector 259 Occ=0.000000D+00 E= 2.311958D+00 MO Center= -3.7D-02, 5.2D-01, 2.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.927145 4 C s 149 -4.932625 6 C s 95 4.533272 4 C s 334 -4.061590 13 C s 172 -3.877521 7 C s 253 3.870762 10 N s 336 3.781430 13 C py 228 -3.689226 9 C py 145 3.639459 6 C s 174 3.079670 7 C py Vector 260 Occ=0.000000D+00 E= 2.341498D+00 MO Center= -4.7D-01, 1.0D+00, -2.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 -1.755694 9 C px 336 1.686976 13 C py 172 1.629131 7 C s 363 -1.625978 14 O py 365 1.519544 14 O s 340 -1.458746 13 C py 258 -1.388398 10 N px 118 1.378448 5 C s 145 -1.323768 6 C s 199 -1.230953 8 O s Vector 261 Occ=0.000000D+00 E= 2.377973D+00 MO Center= -3.4D-01, 8.9D-02, -4.5D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.268231 7 C s 145 -4.723155 6 C s 149 4.083707 6 C s 228 3.565860 9 C py 253 -3.439838 10 N s 95 -3.357710 4 C s 334 3.309685 13 C s 227 -3.216831 9 C px 118 2.626960 5 C s 174 -2.266969 7 C py Vector 262 Occ=0.000000D+00 E= 2.414138D+00 MO Center= -9.0D-01, -2.5D-01, -2.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.517453 13 C s 361 -2.743474 14 O s 227 -2.152584 9 C px 172 2.029725 7 C s 91 -1.995154 4 C s 337 -1.936567 13 C pz 149 1.826891 6 C s 118 1.806536 5 C s 173 -1.776753 7 C px 226 -1.770889 9 C s Vector 263 Occ=0.000000D+00 E= 2.444966D+00 MO Center= 7.9D-01, 6.1D-01, 2.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.801436 13 C s 199 9.131463 8 O s 226 -7.456245 9 C s 91 -6.277984 4 C s 400 -6.255426 17 H s 118 5.166632 5 C s 390 -4.408276 16 H s 228 3.808966 9 C py 380 3.464996 15 H s 162 3.238695 6 C d 2 Vector 264 Occ=0.000000D+00 E= 2.487553D+00 MO Center= -4.1D-01, 4.9D-01, -4.6D-03, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.697241 6 C s 95 -2.202005 4 C s 172 2.178433 7 C s 178 1.430006 7 C py 232 -1.378641 9 C py 226 -1.330187 9 C s 400 -1.296828 17 H s 203 -1.077259 8 O s 231 -1.033482 9 C px 337 -0.995603 13 C pz Vector 265 Occ=0.000000D+00 E= 2.516605D+00 MO Center= -1.5D-01, 2.6D-01, -6.9D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 361 7.313310 14 O s 172 -5.672712 7 C s 149 -5.162259 6 C s 199 5.022878 8 O s 337 4.282339 13 C pz 420 -4.251833 19 H s 95 4.095708 4 C s 227 2.888441 9 C px 178 -2.820041 7 C py 364 2.809777 14 O pz Vector 266 Occ=0.000000D+00 E= 2.545347D+00 MO Center= 1.4D+00, 1.3D+00, 7.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.007812 7 C s 199 -5.839128 8 O s 203 -5.105456 8 O s 95 -4.646041 4 C s 149 4.379044 6 C s 178 3.560472 7 C py 174 3.346050 7 C py 361 3.322707 14 O s 173 3.049308 7 C px 201 2.927989 8 O py Vector 267 Occ=0.000000D+00 E= 2.560547D+00 MO Center= -4.0D-01, 4.3D-01, -8.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -8.082112 6 C s 95 7.793194 4 C s 226 6.436172 9 C s 336 -6.263349 13 C py 420 5.960428 19 H s 172 -4.947274 7 C s 92 4.007190 4 C px 253 -3.727694 10 N s 199 3.683438 8 O s 231 3.676428 9 C px Vector 268 Occ=0.000000D+00 E= 2.591640D+00 MO Center= 5.7D-01, 8.5D-01, 2.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.118731 7 C s 91 -7.075342 4 C s 226 -6.073083 9 C s 334 6.080779 13 C s 199 -4.321502 8 O s 400 4.300182 17 H s 420 3.109859 19 H s 390 -2.691641 16 H s 145 -2.673696 6 C s 361 -2.546757 14 O s Vector 269 Occ=0.000000D+00 E= 2.631208D+00 MO Center= 1.6D+00, 1.1D+00, 7.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.573470 7 C s 95 -3.946783 4 C s 149 3.669896 6 C s 390 -3.575375 16 H s 189 3.248649 7 C d 2 162 3.036404 6 C d 2 226 -3.023315 9 C s 200 -2.880040 8 O px 380 2.500083 15 H s 147 -2.348293 6 C py Vector 270 Occ=0.000000D+00 E= 2.701685D+00 MO Center= -6.0D-01, -1.2D+00, -3.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.435989 2 N s 10 -5.278981 1 O s 91 -5.125136 4 C s 334 4.907307 13 C s 118 4.582058 5 C s 253 4.352745 10 N s 280 -3.407529 11 O s 12 -3.068564 1 O py 39 -2.696686 2 N py 95 -2.293105 4 C s Vector 271 Occ=0.000000D+00 E= 2.719272D+00 MO Center= -1.9D-01, 9.3D-01, 6.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 5.883831 10 N s 307 -5.891232 12 O s 10 3.253738 1 O s 173 -2.979164 7 C px 255 2.850693 10 N py 257 -2.736801 10 N s 309 2.543323 12 O py 38 -2.428303 2 N px 91 2.388570 4 C s 118 -2.373242 5 C s Vector 272 Occ=0.000000D+00 E= 2.722916D+00 MO Center= -1.5D+00, -6.5D-01, -4.0D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 7.599235 2 N s 149 6.041648 6 C s 64 -5.806854 3 O s 95 -5.386157 4 C s 253 -5.393775 10 N s 280 4.892051 11 O s 336 -4.455599 13 C py 65 -3.726992 3 O px 340 -3.077764 13 C py 91 -3.032008 4 C s Vector 273 Occ=0.000000D+00 E= 2.748134D+00 MO Center= -9.6D-01, 1.0D+00, 2.5D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.770699 4 C s 149 -9.376763 6 C s 172 -6.025318 7 C s 280 -5.853138 11 O s 254 -5.322149 10 N px 307 5.077332 12 O s 118 -4.929725 5 C s 334 4.724069 13 C s 227 4.654338 9 C px 145 4.010088 6 C s Vector 274 Occ=0.000000D+00 E= 2.782799D+00 MO Center= -3.4D-01, -1.2D+00, -2.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -7.521218 6 C s 95 7.339892 4 C s 38 -5.482295 2 N px 10 4.749281 1 O s 64 -4.476445 3 O s 39 4.435412 2 N py 14 3.568355 1 O s 92 3.459247 4 C px 231 3.025116 9 C px 178 -2.875845 7 C py Vector 275 Occ=0.000000D+00 E= 2.822589D+00 MO Center= 1.7D-01, 2.9D-01, 2.6D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.353053 13 C s 95 -6.312490 4 C s 149 5.666951 6 C s 92 4.490571 4 C px 226 -4.363859 9 C s 91 -3.422112 4 C s 39 3.323596 2 N py 93 -3.332598 4 C py 10 3.173980 1 O s 38 -3.135509 2 N px Vector 276 Occ=0.000000D+00 E= 2.851144D+00 MO Center= -5.2D-02, -1.4D-01, 1.6D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.654695 10 N s 41 4.993782 2 N s 149 -4.635061 6 C s 334 3.437238 13 C s 95 2.791118 4 C s 226 -2.454950 9 C s 91 -2.260669 4 C s 14 -2.092630 1 O s 390 -2.081485 16 H s 239 -1.898266 9 C d -2 Vector 277 Occ=0.000000D+00 E= 2.867077D+00 MO Center= -5.8D-01, -2.8D-01, -8.9D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.311246 2 N s 257 -6.581839 10 N s 95 4.276663 4 C s 149 -3.997271 6 C s 68 -3.710020 3 O s 91 -3.680930 4 C s 336 -3.306461 13 C py 284 2.969805 11 O s 340 2.547537 13 C py 226 2.502379 9 C s Vector 278 Occ=0.000000D+00 E= 2.929802D+00 MO Center= 1.6D+00, -3.3D-01, 3.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.153456 1 O s 334 -3.108155 13 C s 380 -3.080559 15 H s 41 -2.611584 2 N s 145 2.131000 6 C s 172 -2.114689 7 C s 91 2.084317 4 C s 390 -1.885884 16 H s 120 -1.778042 5 C py 93 1.712590 4 C py Vector 279 Occ=0.000000D+00 E= 2.932356D+00 MO Center= 9.4D-01, -4.7D-01, 8.6D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.892209 10 N s 41 3.292819 2 N s 95 -2.989182 4 C s 149 2.214195 6 C s 284 -1.837856 11 O s 334 -1.766972 13 C s 361 1.514480 14 O s 340 -1.447814 13 C py 226 -1.378949 9 C s 68 -1.363462 3 O s Vector 280 Occ=0.000000D+00 E= 3.007588D+00 MO Center= 1.1D+00, 2.0D-01, 3.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.722953 9 C s 149 2.651532 6 C s 95 -2.188501 4 C s 172 -2.122532 7 C s 91 2.110686 4 C s 257 -2.057722 10 N s 41 -1.570391 2 N s 231 -1.463602 9 C px 284 1.271646 11 O s 68 1.250520 3 O s Vector 281 Occ=0.000000D+00 E= 3.008890D+00 MO Center= 7.0D-01, 2.1D-01, 1.0D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -6.423033 6 C s 95 6.362349 4 C s 226 -4.831231 9 C s 340 4.134499 13 C py 334 3.100502 13 C s 173 -3.023847 7 C px 257 2.858813 10 N s 14 2.773087 1 O s 253 2.594389 10 N s 231 2.298212 9 C px Vector 282 Occ=0.000000D+00 E= 3.027803D+00 MO Center= 5.3D-01, 1.1D-01, -1.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.039091 7 C s 334 -5.727688 13 C s 226 -4.162337 9 C s 118 3.325568 5 C s 227 -2.780947 9 C px 92 -2.695125 4 C px 93 2.611580 4 C py 340 -2.589129 13 C py 173 -2.525123 7 C px 95 -2.353790 4 C s Vector 283 Occ=0.000000D+00 E= 3.044677D+00 MO Center= 6.3D-01, -5.1D-02, -9.2D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.906348 13 C s 145 -5.163371 6 C s 91 -4.800761 4 C s 93 -3.883359 4 C py 120 3.216965 5 C py 118 2.787814 5 C s 174 -1.948055 7 C py 227 1.824832 9 C px 336 -1.822257 13 C py 420 1.624866 19 H s Vector 284 Occ=0.000000D+00 E= 3.124872D+00 MO Center= 1.5D-01, -3.3D-02, 4.7D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.847328 6 C s 95 2.790459 4 C s 227 1.699650 9 C px 361 1.419602 14 O s 254 -1.166485 10 N px 256 -1.133332 10 N pz 336 1.131109 13 C py 90 -1.045206 4 C pz 225 1.013709 9 C pz 311 1.005019 12 O s Vector 285 Occ=0.000000D+00 E= 3.197148D+00 MO Center= 9.8D-01, -3.3D-01, 1.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.071283 7 C s 334 -3.498219 13 C s 340 2.577018 13 C py 199 -2.409353 8 O s 146 2.335391 6 C px 119 -2.261645 5 C px 232 -2.049887 9 C py 253 2.008036 10 N s 42 -1.830447 2 N px 91 -1.774680 4 C s Vector 286 Occ=0.000000D+00 E= 3.214009D+00 MO Center= 1.4D+00, -6.7D-01, 1.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.680741 6 C s 91 4.474334 4 C s 120 -4.302456 5 C py 118 -4.147052 5 C s 146 -4.037051 6 C px 257 2.382625 10 N s 172 -2.351798 7 C s 336 2.285941 13 C py 93 2.160565 4 C py 104 1.871086 4 C d -2 Vector 287 Occ=0.000000D+00 E= 3.242553D+00 MO Center= 9.7D-01, -2.0D-01, 2.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.962574 4 C s 118 -1.898901 5 C s 257 1.736669 10 N s 334 -1.732453 13 C s 145 1.664303 6 C s 120 -1.483523 5 C py 93 1.402274 4 C py 336 1.360902 13 C py 361 1.315894 14 O s 337 1.274722 13 C pz Vector 288 Occ=0.000000D+00 E= 3.295689D+00 MO Center= 3.6D-01, 8.3D-02, 3.8D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.334656 13 C s 226 -5.104824 9 C s 172 4.001273 7 C s 410 -2.848853 18 H s 228 2.763367 9 C py 149 2.580744 6 C s 336 2.272184 13 C py 95 -2.248088 4 C s 146 2.219126 6 C px 174 -2.050924 7 C py Vector 289 Occ=0.000000D+00 E= 3.355979D+00 MO Center= 5.2D-01, -3.4D-01, 9.3D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.205693 13 C s 410 -2.916847 18 H s 145 -2.473495 6 C s 335 -2.364482 13 C px 226 -2.149256 9 C s 172 2.063908 7 C s 37 -1.260003 2 N s 380 1.234833 15 H s 118 1.007993 5 C s 174 -1.010068 7 C py Vector 290 Occ=0.000000D+00 E= 3.384889D+00 MO Center= 1.0D+00, -4.1D-01, 1.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 3.212720 5 C s 410 -2.823422 18 H s 145 -2.074406 6 C s 91 -2.032459 4 C s 146 2.038616 6 C px 335 -2.016393 13 C px 226 -1.979324 9 C s 334 1.710887 13 C s 172 1.696971 7 C s 120 1.454222 5 C py Vector 291 Occ=0.000000D+00 E= 3.399358D+00 MO Center= 4.2D-01, -4.7D-01, 2.3D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.842149 13 C s 336 4.756040 13 C py 145 -3.915763 6 C s 174 -3.404598 7 C py 228 3.411453 9 C py 227 3.356930 9 C px 410 -3.271103 18 H s 226 -2.946212 9 C s 229 2.916142 9 C pz 41 -2.406496 2 N s Vector 292 Occ=0.000000D+00 E= 3.430481D+00 MO Center= 6.4D-01, -1.2D-01, 1.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.292157 4 C s 226 -2.642191 9 C s 37 -2.559270 2 N s 253 2.183530 10 N s 97 -1.097655 4 C py 340 1.078646 13 C py 185 -1.042532 7 C d -2 131 -1.024802 5 C d -2 332 1.014712 13 C py 89 -0.997739 4 C py Vector 293 Occ=0.000000D+00 E= 3.437008D+00 MO Center= 7.9D-01, -3.0D-01, 1.8D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 5.380616 13 C s 149 -3.770775 6 C s 226 -3.531767 9 C s 95 3.510619 4 C s 145 -3.192317 6 C s 93 -2.201320 4 C py 232 1.890541 9 C py 91 -1.874794 4 C s 178 -1.683236 7 C py 162 1.440281 6 C d 2 Vector 294 Occ=0.000000D+00 E= 3.460359D+00 MO Center= 8.1D-01, -2.1D-01, 1.6D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.335632 4 C s 118 -4.301734 5 C s 92 2.480080 4 C px 119 2.082595 5 C px 172 -1.644176 7 C s 390 1.636647 16 H s 146 -1.556496 6 C px 95 1.286053 4 C s 145 1.236003 6 C s 174 1.223576 7 C py Vector 295 Occ=0.000000D+00 E= 3.486276D+00 MO Center= 1.2D+00, -8.3D-01, 1.0D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -4.090374 9 C s 118 3.995496 5 C s 145 3.534838 6 C s 93 3.030672 4 C py 334 -2.857769 13 C s 173 -2.795605 7 C px 336 2.546407 13 C py 92 -2.077732 4 C px 380 -2.056946 15 H s 150 1.811724 6 C px Vector 296 Occ=0.000000D+00 E= 3.501314D+00 MO Center= 7.4D-01, -3.9D-01, 1.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.411052 5 C s 92 -3.223025 4 C px 93 2.855315 4 C py 336 2.818854 13 C py 41 1.710983 2 N s 410 -1.707404 18 H s 119 -1.685499 5 C px 39 -1.669725 2 N py 37 -1.588158 2 N s 38 1.584174 2 N px Vector 297 Occ=0.000000D+00 E= 3.521523D+00 MO Center= 5.3D-01, -2.7D-02, 1.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.613437 4 C s 149 -3.400857 6 C s 91 -3.097000 4 C s 227 2.974842 9 C px 173 2.704645 7 C px 334 2.634358 13 C s 253 2.071622 10 N s 337 2.021841 13 C pz 172 -1.915259 7 C s 231 1.729685 9 C px Vector 298 Occ=0.000000D+00 E= 3.545334D+00 MO Center= 5.2D-01, -3.0D-01, 3.8D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.573967 5 C s 337 2.344539 13 C pz 91 -1.928549 4 C s 199 1.857887 8 O s 145 -1.823539 6 C s 162 1.828473 6 C d 2 226 -1.788961 9 C s 131 1.715736 5 C d -2 104 1.645928 4 C d -2 334 1.626351 13 C s Vector 299 Occ=0.000000D+00 E= 3.562563D+00 MO Center= 6.0D-01, -1.5D-01, 1.5D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.897279 4 C s 118 -4.829804 5 C s 172 -3.956427 7 C s 334 3.599635 13 C s 119 2.798451 5 C px 95 -2.450771 4 C s 149 2.278355 6 C s 146 -2.248617 6 C px 92 2.134602 4 C px 410 -1.934642 18 H s Vector 300 Occ=0.000000D+00 E= 3.592637D+00 MO Center= 9.6D-01, -9.5D-02, 2.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.252495 6 C s 172 -3.711950 7 C s 199 3.017447 8 O s 173 -2.457087 7 C px 226 -2.224653 9 C s 253 2.132174 10 N s 124 -1.697145 5 C py 410 1.701993 18 H s 41 1.650133 2 N s 337 -1.604853 13 C pz Vector 301 Occ=0.000000D+00 E= 3.613436D+00 MO Center= 1.0D+00, -1.2D-01, 2.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.536146 6 C s 95 4.330436 4 C s 228 -2.951388 9 C py 41 -2.775889 2 N s 174 2.712867 7 C py 172 -2.534362 7 C s 257 2.309024 10 N s 226 1.756145 9 C s 203 -1.743235 8 O s 177 1.704449 7 C px Vector 302 Occ=0.000000D+00 E= 3.645716D+00 MO Center= 9.0D-01, -2.5D-02, 2.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.255518 6 C s 149 -3.954120 6 C s 95 3.653869 4 C s 172 -2.864344 7 C s 146 -2.626566 6 C px 174 1.774368 7 C py 227 -1.544344 9 C px 178 -1.502224 7 C py 123 1.451774 5 C px 177 1.405760 7 C px Vector 303 Occ=0.000000D+00 E= 3.683095D+00 MO Center= 8.8D-01, -4.2D-01, 8.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.350144 4 C s 118 -2.275605 5 C s 95 -1.943470 4 C s 336 1.786126 13 C py 149 1.772648 6 C s 227 1.297887 9 C px 335 -1.220962 13 C px 172 -1.074548 7 C s 420 -1.000905 19 H s 410 -0.959975 18 H s Vector 304 Occ=0.000000D+00 E= 3.690324D+00 MO Center= 3.7D-01, -5.3D-02, 1.4D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.913658 6 C s 91 3.651906 4 C s 95 -3.597550 4 C s 227 -3.305471 9 C px 253 -3.022511 10 N s 37 -2.504520 2 N s 365 -2.170175 14 O s 337 -2.138205 13 C pz 361 -2.046380 14 O s 231 -2.014396 9 C px Vector 305 Occ=0.000000D+00 E= 3.696494D+00 MO Center= 1.1D+00, -1.5D-01, 2.4D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.961181 9 C s 92 2.874971 4 C px 149 2.762808 6 C s 145 -2.593229 6 C s 91 2.489293 4 C s 336 -2.371642 13 C py 95 -2.266610 4 C s 120 1.728278 5 C py 93 -1.705413 4 C py 228 -1.667042 9 C py Vector 306 Occ=0.000000D+00 E= 3.721204D+00 MO Center= 8.5D-01, -3.5D-01, 1.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -8.076761 6 C s 118 7.356937 5 C s 226 3.968127 9 C s 149 3.025693 6 C s 120 2.780883 5 C py 95 -2.464140 4 C s 146 2.365420 6 C px 91 -1.934771 4 C s 410 -1.731018 18 H s 335 -1.598679 13 C px Vector 307 Occ=0.000000D+00 E= 3.755398D+00 MO Center= 5.8D-01, -4.1D-01, 7.1D-04, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.483231 5 C s 95 4.738287 4 C s 91 -4.696404 4 C s 149 -4.124088 6 C s 41 -2.605741 2 N s 334 2.515352 13 C s 93 -2.271149 4 C py 226 -2.077904 9 C s 340 2.048269 13 C py 120 1.992127 5 C py Vector 308 Occ=0.000000D+00 E= 3.760630D+00 MO Center= 7.1D-01, -1.8D-01, 1.5D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 6.068938 6 C s 118 -3.174385 5 C s 172 -2.355948 7 C s 174 1.996784 7 C py 146 -1.889344 6 C px 91 -1.796772 4 C s 149 -1.784319 6 C s 41 1.438789 2 N s 95 1.442838 4 C s 120 -1.372203 5 C py Vector 309 Occ=0.000000D+00 E= 3.766972D+00 MO Center= 5.0D-02, 3.0D-04, -1.4D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 4.003365 13 C py 172 -3.372958 7 C s 93 3.334885 4 C py 227 3.031392 9 C px 91 2.442209 4 C s 92 -2.443897 4 C px 229 2.118936 9 C pz 226 -1.969134 9 C s 228 1.876886 9 C py 120 -1.767057 5 C py Vector 310 Occ=0.000000D+00 E= 3.786706D+00 MO Center= 3.2D-01, -2.7D-01, -1.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.832956 13 C s 226 -5.098742 9 C s 337 3.886191 13 C pz 149 -3.563215 6 C s 410 -3.573064 18 H s 95 3.099896 4 C s 361 2.643971 14 O s 91 -2.016531 4 C s 333 1.906259 13 C pz 118 -1.594958 5 C s Vector 311 Occ=0.000000D+00 E= 3.807299D+00 MO Center= 5.2D-01, 1.2D-02, 2.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 -6.567266 7 C s 118 6.533315 5 C s 92 -5.698085 4 C px 336 4.890615 13 C py 227 3.912559 9 C px 119 -2.990112 5 C px 145 2.368533 6 C s 93 1.908888 4 C py 229 1.853511 9 C pz 226 -1.818866 9 C s Vector 312 Occ=0.000000D+00 E= 3.831505D+00 MO Center= 6.4D-01, -6.8D-01, -3.4D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.889263 4 C s 118 -2.358821 5 C s 172 2.318065 7 C s 334 -2.193061 13 C s 174 -1.776431 7 C py 410 1.672608 18 H s 149 -1.597591 6 C s 147 -1.581169 6 C py 120 -1.555497 5 C py 95 1.250716 4 C s Vector 313 Occ=0.000000D+00 E= 3.834538D+00 MO Center= 3.4D-01, -1.5D-01, 7.8D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.182856 4 C s 336 2.773340 13 C py 334 -2.713809 13 C s 172 -2.673636 7 C s 227 2.440083 9 C px 93 2.149578 4 C py 41 -1.415809 2 N s 410 1.347929 18 H s 175 1.223784 7 C pz 257 1.104308 10 N s Vector 314 Occ=0.000000D+00 E= 3.856433D+00 MO Center= 7.2D-01, -4.3D-01, 5.3D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -6.997315 9 C s 91 6.877639 4 C s 172 4.413209 7 C s 119 3.246047 5 C px 41 -2.645672 2 N s 227 -2.655187 9 C px 145 -2.596652 6 C s 173 -2.407872 7 C px 118 -2.019568 5 C s 92 1.977787 4 C px Vector 315 Occ=0.000000D+00 E= 3.868233D+00 MO Center= 5.2D-01, 4.0D-01, 2.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.124780 7 C s 226 -7.119883 9 C s 145 -6.098037 6 C s 334 5.584913 13 C s 118 4.776770 5 C s 174 -3.720738 7 C py 228 2.906861 9 C py 91 -2.468798 4 C s 92 -2.459662 4 C px 146 2.439428 6 C px Vector 316 Occ=0.000000D+00 E= 3.920895D+00 MO Center= 1.3D+00, 2.4D-01, 4.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 2.601582 7 C s 91 2.403498 4 C s 226 -1.902109 9 C s 334 -1.731312 13 C s 227 -1.507322 9 C px 118 -1.361392 5 C s 173 -1.303103 7 C px 149 1.282333 6 C s 95 -1.139112 4 C s 199 0.904711 8 O s Vector 317 Occ=0.000000D+00 E= 3.930684D+00 MO Center= 8.2D-01, -2.0D-02, 1.9D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -6.250957 6 C s 226 -6.258914 9 C s 334 6.210519 13 C s 172 5.958036 7 C s 118 5.749739 5 C s 91 -3.508880 4 C s 174 -3.282389 7 C py 228 2.955357 9 C py 146 2.844848 6 C px 390 -2.755046 16 H s Vector 318 Occ=0.000000D+00 E= 3.964127D+00 MO Center= 8.1D-01, 6.1D-01, 4.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.308432 13 C s 95 3.418841 4 C s 149 -3.081491 6 C s 91 -1.905645 4 C s 172 -1.606056 7 C s 199 -1.603449 8 O s 231 1.596843 9 C px 173 1.587689 7 C px 118 1.512386 5 C s 335 1.410919 13 C px Vector 319 Occ=0.000000D+00 E= 3.982516D+00 MO Center= 2.7D-01, -4.5D-01, -3.0D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.371624 6 C s 95 3.235577 4 C s 334 2.180712 13 C s 172 1.882411 7 C s 91 -1.719194 4 C s 335 1.719206 13 C px 108 1.500325 4 C d 2 145 -1.493739 6 C s 231 1.161006 9 C px 233 1.136014 9 C pz Vector 320 Occ=0.000000D+00 E= 4.012483D+00 MO Center= 9.7D-02, -4.0D-01, -6.0D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.480854 7 C s 91 -2.761903 4 C s 226 -2.675727 9 C s 118 2.509706 5 C s 227 -2.492753 9 C px 173 -2.333228 7 C px 145 -1.936974 6 C s 95 1.823514 4 C s 149 -1.801357 6 C s 119 -1.639522 5 C px Vector 321 Occ=0.000000D+00 E= 4.012975D+00 MO Center= -2.7D-01, 3.2D-01, 4.8D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.368595 6 C s 95 4.184879 4 C s 226 -3.439330 9 C s 41 -2.080665 2 N s 336 1.748224 13 C py 92 -1.720442 4 C px 231 1.701919 9 C px 172 1.655813 7 C s 334 1.634602 13 C s 118 1.473488 5 C s Vector 322 Occ=0.000000D+00 E= 4.036440D+00 MO Center= 2.1D-01, -2.2D-01, -2.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.433293 6 C s 95 4.311642 4 C s 226 3.621451 9 C s 334 -3.320180 13 C s 162 3.077681 6 C d 2 232 2.932244 9 C py 380 2.385332 15 H s 135 2.257466 5 C d 2 91 2.207918 4 C s 390 -2.145993 16 H s Vector 323 Occ=0.000000D+00 E= 4.082138D+00 MO Center= -5.3D-01, 2.7D-01, -9.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.434014 13 C s 227 2.593512 9 C px 91 2.377665 4 C s 226 -2.049331 9 C s 253 1.762350 10 N s 229 1.737602 9 C pz 149 1.595658 6 C s 119 1.513252 5 C px 95 -1.448146 4 C s 172 -1.450317 7 C s Vector 324 Occ=0.000000D+00 E= 4.085753D+00 MO Center= 6.3D-01, 2.3D-01, 2.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -3.564676 13 C s 118 3.261284 5 C s 227 -2.956079 9 C px 173 -2.876839 7 C px 149 2.783629 6 C s 95 -2.721117 4 C s 147 2.582723 6 C py 203 2.095564 8 O s 239 1.919671 9 C d -2 340 -1.769053 13 C py Vector 325 Occ=0.000000D+00 E= 4.103361D+00 MO Center= 1.5D+00, -3.8D-01, 1.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 2.497732 6 C s 226 2.159446 9 C s 172 -1.798916 7 C s 118 -1.734564 5 C s 173 1.381689 7 C px 147 -1.211860 6 C py 380 -1.163818 15 H s 390 -1.140621 16 H s 257 0.969081 10 N s 92 0.956893 4 C px Vector 326 Occ=0.000000D+00 E= 4.111959D+00 MO Center= 1.6D+00, -4.6D-01, 2.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 2.755308 7 C s 145 -2.471912 6 C s 118 1.699259 5 C s 92 -1.611715 4 C px 41 1.603000 2 N s 380 1.484781 15 H s 334 -1.474095 13 C s 91 -1.156911 4 C s 93 1.125203 4 C py 226 -1.113690 9 C s Vector 327 Occ=0.000000D+00 E= 4.126774D+00 MO Center= 2.6D-01, 2.3D-01, -8.9D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.043152 6 C s 95 -5.359566 4 C s 334 3.754838 13 C s 227 1.996947 9 C px 340 -1.833369 13 C py 178 1.765799 7 C py 390 1.679403 16 H s 231 -1.667937 9 C px 93 -1.639149 4 C py 177 -1.639044 7 C px Vector 328 Occ=0.000000D+00 E= 4.155392D+00 MO Center= 1.6D+00, -1.5D+00, 3.0D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.393344 6 C s 95 -2.113504 4 C s 334 1.167022 13 C s 253 -1.133964 10 N s 177 -1.120563 7 C px 227 -1.058069 9 C px 93 -0.929145 4 C py 385 -0.878090 15 H pz 173 -0.872625 7 C px 97 -0.857826 4 C py Vector 329 Occ=0.000000D+00 E= 4.168598D+00 MO Center= 8.2D-01, -5.1D-01, 8.7D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.401466 6 C s 95 -2.312742 4 C s 257 -2.199085 10 N s 173 -1.807038 7 C px 227 -1.747529 9 C px 253 -1.680890 10 N s 118 -1.625752 5 C s 177 -1.605800 7 C px 226 1.598040 9 C s 91 1.544818 4 C s Vector 330 Occ=0.000000D+00 E= 4.204474D+00 MO Center= 1.2D+00, 4.4D-01, 4.6D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 -3.771516 7 C s 91 3.675995 4 C s 226 2.909266 9 C s 334 -2.890641 13 C s 228 -2.644940 9 C py 95 -2.545265 4 C s 257 2.511106 10 N s 37 -2.477456 2 N s 149 2.230635 6 C s 118 -1.897489 5 C s Vector 331 Occ=0.000000D+00 E= 4.242732D+00 MO Center= -2.9D-01, 2.6D-01, -4.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.880884 4 C s 118 -3.058062 5 C s 334 -3.018572 13 C s 149 2.570198 6 C s 95 -2.288498 4 C s 253 2.269089 10 N s 228 -1.842328 9 C py 172 1.691081 7 C s 37 -1.647998 2 N s 226 -1.608649 9 C s Vector 332 Occ=0.000000D+00 E= 4.277533D+00 MO Center= 4.0D-01, -1.3D-01, 9.8D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.008369 6 C s 91 2.335405 4 C s 334 -2.235019 13 C s 335 -1.972370 13 C px 41 -1.787534 2 N s 172 -1.617821 7 C s 337 -1.509845 13 C pz 93 1.464334 4 C py 174 1.341955 7 C py 37 1.320846 2 N s Vector 333 Occ=0.000000D+00 E= 4.299793D+00 MO Center= 4.9D-01, 3.9D-01, -7.5D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.973643 7 C s 226 -6.352781 9 C s 91 -2.988258 4 C s 334 2.431722 13 C s 380 2.420861 15 H s 41 2.260665 2 N s 335 2.259344 13 C px 145 -2.011366 6 C s 199 -1.941684 8 O s 253 1.761114 10 N s Vector 334 Occ=0.000000D+00 E= 4.354843D+00 MO Center= 1.1D+00, 6.2D-01, 4.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.408676 6 C s 95 4.122898 4 C s 145 -2.737736 6 C s 150 2.058817 6 C px 178 -1.970104 7 C py 401 -1.884076 17 H s 203 1.775724 8 O s 231 1.741793 9 C px 131 -1.696417 5 C d -2 162 -1.698922 6 C d 2 Vector 335 Occ=0.000000D+00 E= 4.365698D+00 MO Center= 2.9D-01, -4.8D-01, -8.1D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.546994 6 C s 118 -6.683532 5 C s 172 -5.877146 7 C s 334 -5.569281 13 C s 226 5.218674 9 C s 91 4.395950 4 C s 174 2.932729 7 C py 146 -2.698172 6 C px 228 -2.571411 9 C py 120 -2.539519 5 C py Vector 336 Occ=0.000000D+00 E= 4.392771D+00 MO Center= 5.7D-01, 3.0D-01, 2.5D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.562328 6 C s 95 4.352494 4 C s 149 -4.104104 6 C s 118 -3.728967 5 C s 390 -3.044286 16 H s 162 2.800274 6 C d 2 91 2.412860 4 C s 185 -2.075923 7 C d -2 120 -1.962012 5 C py 93 1.910158 4 C py Vector 337 Occ=0.000000D+00 E= 4.418625D+00 MO Center= -7.3D-01, 6.5D-01, -9.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.355521 6 C s 95 5.023575 4 C s 226 4.625155 9 C s 118 -4.596310 5 C s 91 2.825279 4 C s 173 2.531612 7 C px 172 -2.427475 7 C s 334 -2.226587 13 C s 227 1.937876 9 C px 177 1.840556 7 C px Vector 338 Occ=0.000000D+00 E= 4.428554D+00 MO Center= 7.8D-01, -6.9D-01, -1.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.336025 7 C s 118 4.496500 5 C s 119 -3.661293 5 C px 92 -3.236688 4 C px 145 -3.143723 6 C s 147 -2.731744 6 C py 91 -2.684941 4 C s 226 -2.169119 9 C s 336 2.146861 13 C py 93 1.623282 4 C py Vector 339 Occ=0.000000D+00 E= 4.452412D+00 MO Center= 9.8D-01, -1.6D-01, -8.6D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.303906 4 C s 173 -5.146488 7 C px 147 4.680124 6 C py 226 -4.628674 9 C s 119 3.742884 5 C px 145 3.242264 6 C s 174 2.982580 7 C py 227 -2.802259 9 C px 118 -2.401527 5 C s 92 2.282916 4 C px Vector 340 Occ=0.000000D+00 E= 4.500892D+00 MO Center= -8.7D-01, -9.4D-02, 2.6D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 7.671034 13 C py 91 6.658573 4 C s 93 4.812204 4 C py 95 -4.189343 4 C s 227 3.692558 9 C px 149 3.662818 6 C s 335 -3.179730 13 C px 120 -2.346185 5 C py 172 -2.222097 7 C s 92 -2.158291 4 C px Vector 341 Occ=0.000000D+00 E= 4.538563D+00 MO Center= 9.7D-01, 2.3D-01, 3.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.664268 5 C s 145 -4.603791 6 C s 173 -4.513749 7 C px 226 -4.161997 9 C s 147 4.063424 6 C py 172 3.690613 7 C s 227 -3.587727 9 C px 119 2.743271 5 C px 120 2.633451 5 C py 174 2.378773 7 C py Vector 342 Occ=0.000000D+00 E= 4.625518D+00 MO Center= -5.8D-02, -3.0D-01, 8.3D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 3.014823 4 C px 336 -2.527455 13 C py 119 2.453225 5 C px 173 -2.405754 7 C px 177 -1.847574 7 C px 227 -1.789283 9 C px 258 -1.791686 10 N px 93 -1.778913 4 C py 147 1.628389 6 C py 311 1.566434 12 O s Vector 343 Occ=0.000000D+00 E= 4.658357D+00 MO Center= -1.7D-01, 1.6D-01, 2.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.466053 13 C s 145 -2.612404 6 C s 95 -2.388335 4 C s 149 2.365941 6 C s 119 2.262599 5 C px 284 2.252945 11 O s 185 -2.006568 7 C d -2 14 -1.893063 1 O s 227 1.894570 9 C px 42 1.708144 2 N px Vector 344 Occ=0.000000D+00 E= 4.698009D+00 MO Center= -5.1D-02, -3.6D-01, -3.8D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.383990 6 C s 149 -2.271810 6 C s 95 2.203365 4 C s 231 1.950646 9 C px 336 1.925072 13 C py 390 -1.839682 16 H s 14 1.581451 1 O s 42 -1.580896 2 N px 150 1.463390 6 C px 334 -1.381763 13 C s Vector 345 Occ=0.000000D+00 E= 4.761441D+00 MO Center= 7.3D-01, -8.5D-01, 8.7D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.759255 5 C s 149 -5.001305 6 C s 95 4.921400 4 C s 145 -4.235205 6 C s 91 -4.199812 4 C s 380 -3.710124 15 H s 131 -2.520775 5 C d -2 174 -2.245491 7 C py 178 -2.029420 7 C py 162 -1.958507 6 C d 2 Vector 346 Occ=0.000000D+00 E= 4.898283D+00 MO Center= 2.6D-01, 9.8D-01, 5.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 6.380144 9 C s 253 -4.282405 10 N s 145 -2.935455 6 C s 150 -2.111643 6 C px 390 2.011295 16 H s 334 -1.985538 13 C s 257 -1.971803 10 N s 149 1.659805 6 C s 91 1.579987 4 C s 231 -1.546295 9 C px Vector 347 Occ=0.000000D+00 E= 4.902092D+00 MO Center= -4.5D-01, -1.2D+00, -3.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.077398 4 C s 37 -3.858649 2 N s 95 -3.554922 4 C s 149 3.330022 6 C s 253 2.098297 10 N s 226 -1.980728 9 C s 334 -1.722344 13 C s 89 -1.538548 4 C py 39 -1.467731 2 N py 231 -1.400053 9 C px Vector 348 Occ=0.000000D+00 E= 5.029298D+00 MO Center= -4.7D-01, 9.0D-01, 3.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.032918 9 C s 334 -2.225906 13 C s 91 1.799180 4 C s 145 1.433272 6 C s 253 -1.349490 10 N s 337 -1.007339 13 C pz 118 -0.993799 5 C s 149 0.994963 6 C s 120 -0.942373 5 C py 124 -0.887089 5 C py Vector 349 Occ=0.000000D+00 E= 5.038760D+00 MO Center= -6.5D-01, -1.7D+00, -4.9D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -1.716982 6 C s 95 1.688065 4 C s 226 -1.254420 9 C s 48 0.882073 2 N d 1 172 0.872151 7 C s 53 -0.851991 2 N d 1 37 -0.735287 2 N s 145 -0.594372 6 C s 178 -0.581296 7 C py 91 0.576983 4 C s Vector 350 Occ=0.000000D+00 E= 5.052690D+00 MO Center= 6.8D-01, -3.6D-01, 1.9D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.161206 6 C s 334 -3.949945 13 C s 91 2.185415 4 C s 174 2.142101 7 C py 149 1.919756 6 C s 228 -1.665931 9 C py 226 1.545432 9 C s 172 -1.377849 7 C s 257 1.355385 10 N s 124 -1.331404 5 C py Vector 351 Occ=0.000000D+00 E= 5.067861D+00 MO Center= -6.5D-01, 5.1D-01, 1.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 2.184461 7 C s 226 -2.179168 9 C s 95 -1.854454 4 C s 149 1.744229 6 C s 334 -0.949139 13 C s 227 -0.920234 9 C px 253 0.881811 10 N s 145 -0.831952 6 C s 173 -0.755218 7 C px 91 0.670853 4 C s Vector 352 Occ=0.000000D+00 E= 5.073101D+00 MO Center= -4.3D-01, -7.4D-01, -1.5D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.238679 7 C s 410 1.001719 18 H s 149 -0.886402 6 C s 226 -0.858296 9 C s 145 -0.809628 6 C s 411 0.724389 18 H s 232 0.710475 9 C py 124 0.696219 5 C py 334 -0.686303 13 C s 227 -0.654922 9 C px Vector 353 Occ=0.000000D+00 E= 5.189020D+00 MO Center= 1.2D+00, 1.6D+00, 1.0D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.892728 4 C s 149 -2.779508 6 C s 340 1.200925 13 C py 198 1.110431 8 O pz 179 -1.104264 7 C pz 177 1.021777 7 C px 311 -0.952482 12 O s 233 0.907243 9 C pz 194 -0.890163 8 O pz 202 -0.854945 8 O pz Vector 354 Occ=0.000000D+00 E= 5.205684D+00 MO Center= 5.0D-01, -1.4D+00, -1.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.247527 5 C s 226 -1.652336 9 C s 14 1.453142 1 O s 145 -1.424199 6 C s 124 -1.351483 5 C py 336 1.342503 13 C py 334 -1.201552 13 C s 332 1.070624 13 C py 68 -1.058180 3 O s 172 1.049760 7 C s Vector 355 Occ=0.000000D+00 E= 5.220010D+00 MO Center= -2.4D-01, -5.5D-01, 1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.862591 6 C s 95 2.706518 4 C s 231 1.208693 9 C px 9 0.976795 1 O pz 233 0.934349 9 C pz 178 -0.846347 7 C py 5 -0.796935 1 O pz 179 -0.717310 7 C pz 306 -0.648823 12 O pz 13 -0.612372 1 O pz Vector 356 Occ=0.000000D+00 E= 5.225949D+00 MO Center= 1.4D-01, 6.2D-02, 3.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 1.333291 12 O s 233 1.085817 9 C pz 259 -1.064953 10 N py 341 -1.059949 13 C pz 232 0.967631 9 C py 336 -0.886650 13 C py 257 -0.852869 10 N s 9 -0.758846 1 O pz 179 -0.728088 7 C pz 143 0.701649 6 C py Vector 357 Occ=0.000000D+00 E= 5.229108D+00 MO Center= -1.6D-01, 5.3D-02, 1.7D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.522648 4 C s 149 -2.487741 6 C s 226 -1.769362 9 C s 336 1.495552 13 C py 91 1.289580 4 C s 92 -1.221965 4 C px 37 -1.048633 2 N s 332 1.032724 13 C py 143 -1.003537 6 C py 253 1.003721 10 N s Vector 358 Occ=0.000000D+00 E= 5.239405D+00 MO Center= -8.8D-01, -1.1D+00, -3.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.845339 4 C s 149 -2.784691 6 C s 68 1.655858 3 O s 42 1.399330 2 N px 226 -1.391299 9 C s 91 1.338638 4 C s 336 1.234175 13 C py 232 1.114264 9 C py 124 1.094953 5 C py 177 1.086056 7 C px Vector 359 Occ=0.000000D+00 E= 5.247898D+00 MO Center= -1.5D+00, -8.8D-01, -4.5D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.027580 6 C s 95 3.905956 4 C s 178 -1.635206 7 C py 68 1.435435 3 O s 118 -1.353043 5 C s 284 1.309613 11 O s 232 1.296878 9 C py 177 1.245635 7 C px 41 -1.211565 2 N s 231 1.142205 9 C px Vector 360 Occ=0.000000D+00 E= 5.262017D+00 MO Center= -1.2D+00, 1.1D+00, 1.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.166455 3 O s 42 1.778142 2 N px 14 -1.292076 1 O s 258 0.988684 10 N px 336 0.987700 13 C py 311 -0.938301 12 O s 41 -0.903200 2 N s 279 0.899613 11 O pz 123 0.875661 5 C px 96 -0.815017 4 C px Vector 361 Occ=0.000000D+00 E= 5.267809D+00 MO Center= -1.6D-01, 1.8D+00, 8.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 2.977858 12 O s 259 -1.894664 10 N py 149 -1.882217 6 C s 260 -1.775113 10 N pz 226 -1.698975 9 C s 95 1.684829 4 C s 253 1.608907 10 N s 284 -1.594742 11 O s 91 1.304556 4 C s 227 1.269286 9 C px Vector 362 Occ=0.000000D+00 E= 5.284482D+00 MO Center= 3.4D-01, -2.1D+00, -3.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.463064 6 C s 95 4.972946 4 C s 14 -3.460859 1 O s 43 -3.007530 2 N py 68 2.358905 3 O s 123 2.072278 5 C px 177 1.862368 7 C px 42 1.808137 2 N px 232 1.787907 9 C py 97 1.744435 4 C py Vector 363 Occ=0.000000D+00 E= 5.317720D+00 MO Center= -7.5D-01, -1.4D+00, -5.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.598502 6 C s 95 -3.123261 4 C s 41 -3.049129 2 N s 68 1.894551 3 O s 37 1.635347 2 N s 104 -1.629895 4 C d -2 380 -1.573550 15 H s 226 1.379211 9 C s 177 -1.344064 7 C px 42 1.261299 2 N px Vector 364 Occ=0.000000D+00 E= 5.336113D+00 MO Center= -4.4D-01, 7.8D-01, 2.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 2.558964 11 O s 258 1.895309 10 N px 257 -1.813765 10 N s 118 1.688006 5 C s 226 -1.639957 9 C s 91 -1.371569 4 C s 340 1.277226 13 C py 336 -1.259220 13 C py 93 -1.252849 4 C py 145 -1.201922 6 C s Vector 365 Occ=0.000000D+00 E= 5.343096D+00 MO Center= -6.8D-01, 6.7D-01, 1.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.801396 4 C s 284 4.217450 11 O s 149 -4.039655 6 C s 257 -3.411694 10 N s 340 3.285489 13 C py 258 2.972738 10 N px 91 2.377912 4 C s 177 2.127780 7 C px 226 2.114578 9 C s 172 -2.062622 7 C s Vector 366 Occ=0.000000D+00 E= 5.389734D+00 MO Center= 1.2D-01, -3.9D-01, 2.7D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 2.089164 10 N s 143 1.938916 6 C py 115 1.812469 5 C px 88 1.585899 4 C px 169 -1.574486 7 C px 223 -1.567218 9 C px 41 -1.538578 2 N s 149 -1.475869 6 C s 95 1.276509 4 C s 173 -1.231557 7 C px Vector 367 Occ=0.000000D+00 E= 5.411568D+00 MO Center= -8.6D-01, 2.2D-01, -1.4D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -2.751696 3 O s 41 2.567939 2 N s 340 2.157170 13 C py 336 -2.124735 13 C py 42 -2.083782 2 N px 91 -1.518865 4 C s 339 1.454174 13 C px 358 -1.264555 14 O px 93 -1.207287 4 C py 412 1.157301 18 H s Vector 368 Occ=0.000000D+00 E= 5.652041D+00 MO Center= -6.1D-01, 5.5D-01, 1.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.011233 13 C s 95 2.790793 4 C s 257 -2.401605 10 N s 41 -2.372071 2 N s 149 -2.353313 6 C s 228 1.972995 9 C py 93 -1.712494 4 C py 232 1.665505 9 C py 255 1.573514 10 N py 50 -1.364846 2 N d -2 Vector 369 Occ=0.000000D+00 E= 5.674583D+00 MO Center= -7.7D-01, 5.3D-01, -1.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.417909 10 N s 149 -2.039449 6 C s 311 -1.893017 12 O s 172 -1.834467 7 C s 231 1.737605 9 C px 95 1.582356 4 C s 173 1.546730 7 C px 227 1.506439 9 C px 226 1.355528 9 C s 334 -1.353561 13 C s Vector 370 Occ=0.000000D+00 E= 5.691858D+00 MO Center= -5.7D-01, -3.5D-01, -1.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.125048 2 N s 93 2.070671 4 C py 39 1.851738 2 N py 172 1.771995 7 C s 255 1.498713 10 N py 50 1.456434 2 N d -2 97 1.443807 4 C py 149 -1.382842 6 C s 95 1.350711 4 C s 239 -1.303993 9 C d -2 Vector 371 Occ=0.000000D+00 E= 5.724868D+00 MO Center= -8.6D-01, 1.0D-01, -1.1D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.627314 9 C s 118 -1.883379 5 C s 257 -1.667715 10 N s 334 -1.655498 13 C s 41 1.585517 2 N s 91 1.509982 4 C s 361 -1.449589 14 O s 341 1.403570 13 C pz 365 1.363369 14 O s 360 -1.345515 14 O pz Vector 372 Occ=0.000000D+00 E= 5.749869D+00 MO Center= -4.5D-01, -8.9D-01, -1.9D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.267552 13 C s 54 2.167634 2 N d 2 108 1.816354 4 C d 2 311 -1.804274 12 O s 14 -1.777124 1 O s 257 1.682226 10 N s 104 1.510716 4 C d -2 226 1.468791 9 C s 68 1.301380 3 O s 335 1.275890 13 C px Vector 373 Occ=0.000000D+00 E= 5.836954D+00 MO Center= 1.6D+00, 1.4D+00, 9.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.131967 4 C s 149 -3.952532 6 C s 199 -3.708823 8 O s 257 -3.046662 10 N s 232 2.561409 9 C py 178 -1.988431 7 C py 334 -1.842233 13 C s 172 1.787942 7 C s 91 1.766280 4 C s 174 1.675003 7 C py Vector 374 Occ=0.000000D+00 E= 6.194887D+00 MO Center= -8.4D-01, -4.9D-03, -1.2D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.995957 4 C s 95 -3.115439 4 C s 149 2.847028 6 C s 336 2.483202 13 C py 37 -1.866741 2 N s 420 -1.615105 19 H s 257 1.500317 10 N s 253 -1.382372 10 N s 359 1.375818 14 O py 340 -1.348502 13 C py Vector 375 Occ=0.000000D+00 E= 6.214231D+00 MO Center= -7.2D-01, 1.0D+00, -1.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.301916 9 C s 253 -2.549453 10 N s 334 -2.541120 13 C s 41 2.447577 2 N s 336 -2.451533 13 C py 95 -2.396838 4 C s 257 2.193256 10 N s 149 2.109636 6 C s 280 2.046659 11 O s 227 -1.900184 9 C px Vector 376 Occ=0.000000D+00 E= 6.246485D+00 MO Center= -8.4D-01, -8.7D-01, -3.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 2.889364 2 N s 95 2.836494 4 C s 149 -2.754058 6 C s 41 -2.467551 2 N s 91 -2.327498 4 C s 253 -2.209028 10 N s 226 1.953513 9 C s 64 -1.901037 3 O s 10 -1.822828 1 O s 257 1.622688 10 N s Vector 377 Occ=0.000000D+00 E= 6.347602D+00 MO Center= 2.0D+00, 1.5D+00, 1.1D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.715177 6 C s 95 -2.446780 4 C s 196 1.961643 8 O px 185 1.837056 7 C d -2 162 -1.611934 6 C d 2 390 1.517279 16 H s 227 1.319126 9 C px 172 -1.293900 7 C s 177 -1.256574 7 C px 170 1.138678 7 C py Vector 378 Occ=0.000000D+00 E= 6.506077D+00 MO Center= -7.6D-01, 1.8D+00, 6.3D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 3.186311 12 O s 280 -2.579005 11 O s 311 -2.425716 12 O s 227 2.073657 9 C px 284 1.808167 11 O s 172 -1.649790 7 C s 254 -1.575515 10 N px 334 1.577430 13 C s 258 1.487768 10 N px 250 -1.466877 10 N px Vector 379 Occ=0.000000D+00 E= 6.519586D+00 MO Center= -9.5D-01, -2.0D+00, -5.7D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.104292 13 C s 64 -3.071781 3 O s 10 2.857974 1 O s 118 -2.182490 5 C s 38 -2.020050 2 N px 92 2.002903 4 C px 14 -1.926002 1 O s 68 1.905435 3 O s 34 -1.812149 2 N px 93 -1.534343 4 C py Vector 380 Occ=0.000000D+00 E= 6.931396D+00 MO Center= -3.8D-01, -3.4D+00, -7.9D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.867441 1 O d 1 20 -0.431459 1 O d 0 26 -0.426686 1 O d 1 41 -0.403485 2 N s 73 0.353259 3 O d -1 19 -0.322837 1 O d -1 91 0.302895 4 C s 149 -0.259200 6 C s 337 0.253507 13 C pz 227 0.232414 9 C px Vector 381 Occ=0.000000D+00 E= 6.941655D+00 MO Center= -2.8D-01, 2.9D+00, 1.3D+00, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 0.813653 13 C s 318 -0.714542 12 O d 1 257 -0.638166 10 N s 319 -0.594861 12 O d 2 228 0.508299 9 C py 149 0.501134 6 C s 254 -0.406272 10 N px 316 -0.407095 12 O d -1 95 -0.355040 4 C s 323 0.352782 12 O d 1 Vector 382 Occ=0.000000D+00 E= 6.961977D+00 MO Center= -1.7D+00, -2.5D+00, -9.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.581720 6 C s 95 -1.217840 4 C s 73 -0.999672 3 O d -1 92 0.706292 4 C px 336 -0.702569 13 C py 231 -0.666543 9 C px 226 0.631643 9 C s 257 -0.582121 10 N s 118 -0.578713 5 C s 178 0.570314 7 C py Vector 383 Occ=0.000000D+00 E= 6.992334D+00 MO Center= -1.5D+00, 2.1D+00, 1.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.874448 6 C s 340 -0.810499 13 C py 95 -0.759394 4 C s 290 0.632043 11 O d 0 336 -0.559443 13 C py 289 0.541780 11 O d -1 365 -0.533742 14 O s 421 0.498353 19 H s 118 -0.489990 5 C s 97 0.475898 4 C py Vector 384 Occ=0.000000D+00 E= 7.021281D+00 MO Center= -9.4D-01, -1.8D+00, -5.3D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.394567 13 C s 41 -1.250951 2 N s 93 -0.921889 4 C py 118 -0.922557 5 C s 257 -0.788892 10 N s 226 0.647287 9 C s 380 0.637075 15 H s 232 0.568368 9 C py 74 -0.560393 3 O d 0 145 0.545762 6 C s Vector 385 Occ=0.000000D+00 E= 7.025842D+00 MO Center= 1.5D-01, 1.8D+00, 1.0D+00, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.766821 7 C s 227 -1.223884 9 C px 257 1.227405 10 N s 280 1.045682 11 O s 336 -0.973455 13 C py 229 -0.932313 9 C pz 254 0.934778 10 N px 228 -0.855004 9 C py 334 -0.766131 13 C s 173 -0.704002 7 C px Vector 386 Occ=0.000000D+00 E= 7.043673D+00 MO Center= 1.7D+00, 1.5D+00, 1.1D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 210 0.747323 8 O d 1 208 0.588607 8 O d -1 226 -0.536493 9 C s 311 0.488370 12 O s 215 -0.468160 8 O d 1 38 -0.430318 2 N px 118 -0.431284 5 C s 211 0.421354 8 O d 2 64 -0.416834 3 O s 334 0.386276 13 C s Vector 387 Occ=0.000000D+00 E= 7.055269D+00 MO Center= -8.7D-01, -2.1D+00, -6.9D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.391875 5 C s 172 1.632531 7 C s 227 -1.566449 9 C px 145 -1.484351 6 C s 10 -1.316785 1 O s 38 1.235846 2 N px 91 -1.225305 4 C s 64 1.211684 3 O s 334 -1.179997 13 C s 336 -1.129394 13 C py Vector 388 Occ=0.000000D+00 E= 7.085893D+00 MO Center= -1.3D+00, 1.8D+00, 7.2D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 2.987750 13 C py 226 -2.056531 9 C s 93 1.848950 4 C py 91 1.274766 4 C s 172 1.267388 7 C s 92 -1.226254 4 C px 307 -1.124434 12 O s 118 1.042803 5 C s 228 0.941885 9 C py 335 -0.936429 13 C px Vector 389 Occ=0.000000D+00 E= 7.106268D+00 MO Center= 1.6D+00, 1.9D+00, 1.1D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.797977 6 C s 118 -0.748555 5 C s 95 0.740669 4 C s 209 0.687329 8 O d 0 172 -0.625566 7 C s 208 0.546674 8 O d -1 334 0.531250 13 C s 93 -0.500135 4 C py 336 -0.488794 13 C py 92 0.473239 4 C px Vector 390 Occ=0.000000D+00 E= 7.119065D+00 MO Center= -8.6D-01, -1.5D+00, -4.3D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 -0.699938 13 C py 19 0.682831 1 O d -1 226 0.679942 9 C s 75 0.550225 3 O d 1 93 -0.521693 4 C py 337 -0.507545 13 C pz 91 -0.503838 4 C s 24 -0.480408 1 O d -1 334 0.473194 13 C s 361 -0.422295 14 O s Vector 391 Occ=0.000000D+00 E= 7.122008D+00 MO Center= -9.7D-01, 9.3D-01, 2.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -1.314878 6 C s 95 1.283185 4 C s 172 -0.975389 7 C s 226 0.701201 9 C s 227 0.616296 9 C px 118 -0.573521 5 C s 291 0.512453 11 O d 1 173 0.497387 7 C px 178 -0.497111 7 C py 232 0.489930 9 C py Vector 392 Occ=0.000000D+00 E= 7.153623D+00 MO Center= -8.1D-01, 1.2D+00, 3.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 1.025067 9 C s 172 -0.858939 7 C s 317 -0.638289 12 O d 0 227 0.603849 9 C px 173 0.511981 7 C px 290 0.456559 11 O d 0 322 0.445542 12 O d 0 336 -0.370397 13 C py 75 0.351968 3 O d 1 257 0.352256 10 N s Vector 393 Occ=0.000000D+00 E= 7.159810D+00 MO Center= -1.1D+00, -1.7D+00, -6.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.245319 5 C s 92 -1.055179 4 C px 334 -0.886093 13 C s 95 -0.870005 4 C s 149 0.812060 6 C s 93 0.739033 4 C py 119 -0.728910 5 C px 75 -0.686452 3 O d 1 145 -0.574330 6 C s 232 -0.576522 9 C py Vector 394 Occ=0.000000D+00 E= 7.174972D+00 MO Center= -1.0D+00, 7.0D-01, -9.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.422499 13 C s 92 1.796130 4 C px 118 -1.659872 5 C s 172 -1.653308 7 C s 149 -1.559705 6 C s 95 1.428821 4 C s 227 1.391105 9 C px 337 0.941308 13 C pz 119 0.912527 5 C px 93 -0.847753 4 C py Vector 395 Occ=0.000000D+00 E= 7.237179D+00 MO Center= -1.0D+00, 4.2D-01, -2.1D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 0.837237 9 C px 254 -0.583314 10 N px 256 -0.579245 10 N pz 39 -0.556965 2 N py 38 0.549555 2 N px 255 -0.545600 10 N py 307 0.525237 12 O s 92 -0.497957 4 C px 72 -0.476012 3 O d -2 10 -0.423438 1 O s Vector 396 Occ=0.000000D+00 E= 7.257107D+00 MO Center= -1.0D+00, -4.8D-01, -2.9D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.173036 5 C s 172 1.129846 7 C s 145 -1.022170 6 C s 91 -0.764228 4 C s 68 -0.690388 3 O s 226 -0.678432 9 C s 95 -0.633200 4 C s 149 0.635111 6 C s 284 -0.624352 11 O s 72 0.609542 3 O d -2 Vector 397 Occ=0.000000D+00 E= 7.291122D+00 MO Center= -6.1D-02, -1.7D-01, -7.7D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.500988 7 C s 226 -2.207967 9 C s 336 1.769002 13 C py 199 -1.473774 8 O s 145 -1.420707 6 C s 118 1.320715 5 C s 228 1.156376 9 C py 257 1.100203 10 N s 203 -1.072708 8 O s 92 -1.044919 4 C px Vector 398 Occ=0.000000D+00 E= 7.311060D+00 MO Center= 1.1D+00, 1.1D+00, 5.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.472386 7 C s 199 -3.038050 8 O s 145 -2.505616 6 C s 149 1.816665 6 C s 201 1.582153 8 O py 203 -1.404043 8 O s 95 -1.293555 4 C s 400 1.209485 17 H s 178 1.169510 7 C py 336 -0.947295 13 C py Vector 399 Occ=0.000000D+00 E= 7.339902D+00 MO Center= -4.1D-01, 1.6D+00, -1.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.226265 9 C s 172 -1.743065 7 C s 365 -1.530139 14 O s 199 1.435762 8 O s 257 -1.432382 10 N s 361 -1.405513 14 O s 255 1.270714 10 N py 254 -1.121750 10 N px 228 0.996954 9 C py 420 0.932607 19 H s Vector 400 Occ=0.000000D+00 E= 7.376520D+00 MO Center= -9.5D-01, -7.1D-01, -7.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.778961 4 C s 41 -2.177414 2 N s 95 1.905275 4 C s 149 -1.829252 6 C s 37 -1.709401 2 N s 253 -1.679805 10 N s 39 -1.536915 2 N py 92 -1.273693 4 C px 336 1.196904 13 C py 172 -1.179748 7 C s Vector 401 Occ=0.000000D+00 E= 7.390468D+00 MO Center= -9.5D-01, 1.7D-01, -1.1D+00, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -2.166962 9 C s 91 2.062290 4 C s 361 -1.920643 14 O s 334 1.788122 13 C s 336 1.728751 13 C py 365 -1.651914 14 O s 257 1.632490 10 N s 149 1.333583 6 C s 253 1.085925 10 N s 95 -1.054824 4 C s Vector 402 Occ=0.000000D+00 E= 7.414346D+00 MO Center= -1.2D+00, 5.4D-01, -9.5D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.568878 9 C s 253 -2.581619 10 N s 257 -2.483931 10 N s 91 -2.230992 4 C s 284 2.182614 11 O s 336 -2.023227 13 C py 41 1.915740 2 N s 227 -1.549600 9 C px 68 -1.503546 3 O s 37 1.366703 2 N s Vector 403 Occ=0.000000D+00 E= 7.442757D+00 MO Center= 5.8D-01, 2.2D+00, 1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -2.937645 12 O s 253 2.918016 10 N s 307 -2.048019 12 O s 255 1.352335 10 N py 258 1.321637 10 N px 284 1.178232 11 O s 260 1.081147 10 N pz 309 1.082267 12 O py 310 0.988539 12 O pz 37 -0.967175 2 N s Vector 404 Occ=0.000000D+00 E= 7.461803D+00 MO Center= -7.5D-01, -2.9D+00, -7.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 5.420515 2 N s 10 -2.335973 1 O s 14 -2.132650 1 O s 149 2.048288 6 C s 95 -1.900886 4 C s 91 -1.749578 4 C s 64 -1.564945 3 O s 12 -1.507264 1 O py 119 -1.151182 5 C px 340 -1.112094 13 C py Vector 405 Occ=0.000000D+00 E= 7.483788D+00 MO Center= -1.4D+00, -2.5D-01, -4.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.843648 1 O s 68 -2.830490 3 O s 284 2.379168 11 O s 38 -2.155263 2 N px 92 2.104463 4 C px 42 -1.980520 2 N px 311 -1.930540 12 O s 280 1.860872 11 O s 254 1.849568 10 N px 64 -1.784422 3 O s Vector 406 Occ=0.000000D+00 E= 7.497709D+00 MO Center= -4.6D-02, 1.0D+00, 6.0D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 3.043088 12 O s 172 -2.629454 7 C s 334 2.476626 13 C s 68 -2.438460 3 O s 118 -2.415995 5 C s 284 -2.291586 11 O s 254 -2.143439 10 N px 307 1.920982 12 O s 92 1.878238 4 C px 14 1.860420 1 O s Vector 407 Occ=0.000000D+00 E= 7.511026D+00 MO Center= -8.2D-02, 8.8D-01, 3.7D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 3.743932 10 N s 14 2.828655 1 O s 68 -2.436405 3 O s 95 2.442867 4 C s 149 -2.179313 6 C s 38 -2.043004 2 N px 42 -2.048389 2 N px 92 2.020126 4 C px 172 -1.797954 7 C s 280 -1.775752 11 O s Vector 408 Occ=0.000000D+00 E= 7.651471D+00 MO Center= 2.0D+00, 1.9D+00, 1.2D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.551827 4 C s 149 -2.466625 6 C s 145 2.397617 6 C s 174 2.359697 7 C py 200 2.340338 8 O px 400 -2.282280 17 H s 334 -1.849030 13 C s 203 -1.693694 8 O s 253 1.587905 10 N s 177 1.559611 7 C px Vector 409 Occ=0.000000D+00 E= 7.714330D+00 MO Center= -8.1D-01, 4.1D-01, -1.7D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 2.250274 14 O s 420 2.139268 19 H s 334 -1.778996 13 C s 363 -1.563540 14 O py 232 1.205545 9 C py 340 -1.209856 13 C py 149 -1.131129 6 C s 362 1.077377 14 O px 231 1.017476 9 C px 364 0.990440 14 O pz Vector 410 Occ=0.000000D+00 E= 2.397808D+01 MO Center= 1.0D+00, -4.3D-01, 1.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.847812 4 C s 149 -1.557827 6 C s 137 1.087180 6 C s 110 1.075237 5 C s 334 -1.076747 13 C s 136 -0.996555 6 C s 109 -0.984518 5 C s 83 0.954958 4 C s 164 0.882569 7 C s 82 -0.874396 4 C s Vector 411 Occ=0.000000D+00 E= 2.421161D+01 MO Center= -1.1D-01, -1.8D-01, -1.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.932274 13 C s 326 1.641326 13 C s 325 -1.488806 13 C s 149 -1.039249 6 C s 83 -1.007749 4 C s 95 1.012452 4 C s 93 -0.950509 4 C py 82 0.915017 4 C s 218 -0.881928 9 C s 217 0.800631 9 C s Vector 412 Occ=0.000000D+00 E= 2.428830D+01 MO Center= 9.9D-01, 2.0D-01, 3.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 164 1.630509 7 C s 163 -1.470907 7 C s 83 -0.941502 4 C s 218 0.930932 9 C s 82 0.851266 4 C s 168 -0.852019 7 C s 217 -0.840885 9 C s 95 0.823235 4 C s 257 -0.778859 10 N s 149 -0.715372 6 C s Vector 413 Occ=0.000000D+00 E= 2.430573D+01 MO Center= 7.9D-01, 2.7D-01, 3.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 1.395813 9 C s 217 -1.262607 9 C s 164 -1.132041 7 C s 163 1.022256 7 C s 137 0.969830 6 C s 83 -0.924089 4 C s 136 -0.878622 6 C s 82 0.835397 4 C s 227 0.667881 9 C px 222 -0.608042 9 C s Vector 414 Occ=0.000000D+00 E= 2.433867D+01 MO Center= 1.3D+00, -1.1D+00, 3.6D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 1.708028 5 C s 109 -1.544102 5 C s 137 -1.127700 6 C s 136 1.020308 6 C s 83 -0.818837 4 C s 149 0.795148 6 C s 114 -0.750917 5 C s 82 0.740856 4 C s 95 -0.650905 4 C s 120 0.619753 5 C py Vector 415 Occ=0.000000D+00 E= 2.453704D+01 MO Center= 3.3D-01, -2.1D-01, -3.2D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 326 1.425027 13 C s 325 -1.274937 13 C s 149 1.191791 6 C s 95 -1.106362 4 C s 137 -0.953343 6 C s 118 -0.914747 5 C s 218 0.875072 9 C s 83 0.857059 4 C s 136 0.853749 6 C s 330 -0.811836 13 C s Vector 416 Occ=0.000000D+00 E= 3.583605D+01 MO Center= -6.6D-01, 4.1D-01, 1.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 245 -1.819506 10 N s 244 1.699282 10 N s 29 -1.412525 2 N s 28 1.319382 2 N s 149 0.929557 6 C s 95 -0.808112 4 C s 257 -0.808097 10 N s 227 -0.664465 9 C px 226 0.533599 9 C s 228 0.531205 9 C py Vector 417 Occ=0.000000D+00 E= 3.585515D+01 MO Center= -6.8D-01, -7.4D-01, -1.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 -1.820419 2 N s 28 1.699413 2 N s 245 1.413735 10 N s 244 -1.319571 10 N s 41 -0.914282 2 N s 118 0.737516 5 C s 93 -0.728096 4 C py 257 0.701629 10 N s 228 -0.632747 9 C py 172 -0.566412 7 C s Vector 418 Occ=0.000000D+00 E= 5.024063D+01 MO Center= -1.0D+00, 5.5D-01, 7.6D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.680055 10 N s 272 1.344197 11 O s 41 1.298284 2 N s 271 -1.287446 11 O s 299 1.193322 12 O s 298 -1.142964 12 O s 56 1.061372 3 O s 55 -1.016620 3 O s 2 0.907522 1 O s 1 -0.869335 1 O s Vector 419 Occ=0.000000D+00 E= 5.025493D+01 MO Center= -8.3D-01, -8.9D-01, -1.7D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.561404 2 N s 2 1.343723 1 O s 1 -1.286735 1 O s 56 1.279741 3 O s 257 -1.279026 10 N s 55 -1.225358 3 O s 299 -1.061666 12 O s 298 1.016510 12 O s 272 -0.879956 11 O s 271 0.842520 11 O s Vector 420 Occ=0.000000D+00 E= 5.027146D+01 MO Center= 1.7D+00, 1.7D+00, 1.1D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 -2.189569 8 O s 190 2.092639 8 O s 199 -1.017303 8 O s 174 0.753504 7 C py 145 0.740148 6 C s 173 0.724914 7 C px 118 -0.710259 5 C s 272 -0.685344 11 O s 271 0.655917 11 O s 334 -0.596558 13 C s Vector 421 Occ=0.000000D+00 E= 5.033788D+01 MO Center= -7.7D-01, 4.6D-01, -1.6D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 353 -2.251132 14 O s 352 2.151846 14 O s 361 -0.954428 14 O s 334 0.473490 13 C s 337 -0.433590 13 C pz 272 -0.429556 11 O s 271 0.410459 11 O s 357 0.396604 14 O s 145 0.357596 6 C s 364 -0.358809 14 O pz Vector 422 Occ=0.000000D+00 E= 5.036114D+01 MO Center= -9.4D-01, 9.6D-02, 7.0D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 299 -1.218055 12 O s 56 -1.188513 3 O s 272 1.172144 11 O s 298 1.163319 12 O s 55 1.135140 3 O s 271 -1.119447 11 O s 2 1.052677 1 O s 1 -1.005488 1 O s 311 0.586064 12 O s 280 0.523512 11 O s Vector 423 Occ=0.000000D+00 E= 5.036768D+01 MO Center= -7.5D-01, -4.1D-01, -9.9D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 -1.272378 1 O s 1 1.215167 1 O s 299 -1.185629 12 O s 56 1.159526 3 O s 298 1.132183 12 O s 55 -1.107289 3 O s 272 0.956589 11 O s 271 -0.913445 11 O s 334 -0.841094 13 C s 10 -0.534358 1 O s center of mass -------------- x = -0.04075652 y = 0.02197599 z = -0.00042645 moments of inertia (a.u.) ------------------ 3488.636748328506 -191.444539768065 -440.363055846774 -191.444539768065 1801.591015546862 -876.162951432282 -440.363055846774 -876.162951432282 4106.812661830519 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -52.000000 -52.000000 103.000000 1 1 0 0 2.058832 0.785303 0.785303 0.488226 1 0 1 0 0.259342 -0.766263 -0.766263 1.791868 1 0 0 1 0.631508 0.239241 0.239241 0.153027 2 2 0 0 -62.596108 -357.979531 -357.979531 653.362954 2 1 1 0 -1.864822 -46.196068 -46.196068 90.527314 2 1 0 1 -0.212575 -117.616566 -117.616566 235.020558 2 0 2 0 -94.896905 -780.482366 -780.482366 1466.067827 2 0 1 1 -11.301244 -224.866890 -224.866890 438.432536 2 0 0 2 -67.662580 -186.471467 -186.471467 305.280353 Line search: step= 1.00 grad=-4.6D-05 hess= 1.5D-05 energy= -791.767160 mode=downhill new step= 1.54 predicted energy= -791.767164 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 -------- 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 -0.14819664 -3.59274772 -0.77907029 2 N 7.0000 -0.71901129 -2.49282280 -0.71345965 3 O 8.0000 -1.92848546 -2.37079908 -0.92223530 4 C 6.0000 0.01865251 -1.34721607 -0.37420699 5 C 6.0000 1.34676354 -1.47053354 -0.05599535 6 C 6.0000 2.07844127 -0.39462608 0.42619645 7 C 6.0000 1.43828609 0.82218519 0.70687850 8 O 8.0000 2.16318549 1.81924318 1.26556318 9 C 6.0000 0.09102312 0.98575711 0.40898745 10 N 7.0000 -0.61790388 2.15290416 0.70776451 11 O 8.0000 -1.74638252 2.27571991 0.18909894 12 O 8.0000 -0.14817396 3.01552612 1.45085997 13 C 6.0000 -0.67150293 -0.02896235 -0.39259385 14 O 8.0000 -0.82658928 0.40125489 -1.75894392 15 H 1.0000 1.80291169 -2.44697717 -0.15439713 16 H 1.0000 3.13619941 -0.49857139 0.64066761 17 H 1.0000 3.04788990 1.47382418 1.39738745 18 H 1.0000 -1.67327712 -0.14081446 0.02742940 19 H 1.0000 -1.41647723 1.15868039 -1.69532643 Atomic Mass ----------- O 15.994910 N 14.003070 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 929.0452917492 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.5134067306 1.7988585629 0.1014271346 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 27 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 27 5s4p2d O 6-311++G(2d,2p) 11 27 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 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: 428 number of shells: 184 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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: 911 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 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.10773E-06 Largest S eigenvalue : 8.68139E-06 !! The overlap matrix has 5 vectors deemed linearly dependent with eigenvalues: 1.11D-06 1.80D-06 2.33D-06 7.54D-06 8.68D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Time after variat. SCF: 1448.3 Time prior to 1st pass: 1448.3 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62248746 Stack Space remaining (MW): 62.26 62256420 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -791.7671196241 -1.72D+03 1.57D-04 2.27D-04 1456.0 d= 0,ls=0.0,diis 2 -791.7671595155 -3.99D-05 1.53D-05 6.26D-06 1463.7 d= 0,ls=0.0,diis 3 -791.7671590756 4.40D-07 6.78D-06 1.52D-05 1471.1 Total DFT energy = -791.767159075598 One electron energy = -2944.657738276831 Coulomb energy = 1323.034720466567 Exchange-Corr. energy = -99.189433014488 Nuclear repulsion energy = 929.045291749153 Numeric. integr. density = 104.000000098904 Total iterative time = 22.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.913808D+01 MO Center= 2.2D+00, 1.8D+00, 1.3D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.551689 8 O s 191 0.469513 8 O s Vector 2 Occ=2.000000D+00 E=-1.907882D+01 MO Center= -1.7D+00, 2.3D+00, 1.9D-01, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.551640 11 O s 272 0.469554 11 O s Vector 3 Occ=2.000000D+00 E=-1.907777D+01 MO Center= -1.5D-01, 3.0D+00, 1.5D+00, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.551636 12 O s 299 0.469551 12 O s 257 -0.029964 10 N s Vector 4 Occ=2.000000D+00 E=-1.907635D+01 MO Center= -1.9D+00, -2.4D+00, -9.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.551671 3 O s 56 0.469582 3 O s 41 -0.026215 2 N s Vector 5 Occ=2.000000D+00 E=-1.907235D+01 MO Center= -1.5D-01, -3.6D+00, -7.8D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.551675 1 O s 2 0.469580 1 O s 41 -0.026566 2 N s Vector 6 Occ=2.000000D+00 E=-1.906411D+01 MO Center= -8.3D-01, 4.0D-01, -1.8D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 0.551693 14 O s 353 0.469534 14 O s Vector 7 Occ=2.000000D+00 E=-1.446707D+01 MO Center= -6.2D-01, 2.2D+00, 7.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 0.557912 10 N s 245 0.465538 10 N s Vector 8 Occ=2.000000D+00 E=-1.446230D+01 MO Center= -7.2D-01, -2.5D+00, -7.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.557911 2 N s 29 0.465540 2 N s Vector 9 Occ=2.000000D+00 E=-1.019184D+01 MO Center= 1.4D+00, 8.2D-01, 7.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.563377 7 C s 164 0.463074 7 C s 95 -0.028817 4 C s 149 0.025148 6 C s Vector 10 Occ=2.000000D+00 E=-1.015545D+01 MO Center= -6.7D-01, -2.9D-02, -3.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 0.563478 13 C s 326 0.462996 13 C s Vector 11 Occ=2.000000D+00 E=-1.012917D+01 MO Center= 9.1D-02, 9.9D-01, 4.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 0.563283 9 C s 218 0.463045 9 C s Vector 12 Occ=2.000000D+00 E=-1.012399D+01 MO Center= 5.1D-02, -1.4D+00, -3.7D-01, r^2= 7.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 0.556302 4 C s 83 0.457367 4 C s 109 0.088222 5 C s 110 0.072662 5 C s Vector 13 Occ=2.000000D+00 E=-1.012171D+01 MO Center= 1.3D+00, -1.5D+00, -6.4D-02, r^2= 7.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 0.556218 5 C s 110 0.457331 5 C s 82 -0.088363 4 C s 83 -0.072548 4 C s Vector 14 Occ=2.000000D+00 E=-1.010272D+01 MO Center= 2.1D+00, -3.9D-01, 4.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 0.563171 6 C s 137 0.463036 6 C s 149 0.027961 6 C s 95 -0.027670 4 C s Vector 15 Occ=2.000000D+00 E=-1.107008D+00 MO Center= -7.5D-01, 2.4D+00, 7.7D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.402649 10 N s 303 0.265685 12 O s 276 0.252506 11 O s 257 0.218099 10 N s 307 0.203587 12 O s 280 0.190376 11 O s 253 0.162592 10 N s 245 -0.144101 10 N s 311 -0.109226 12 O s 299 -0.094759 12 O s Vector 16 Occ=2.000000D+00 E=-1.103204D+00 MO Center= -8.9D-01, -2.7D+00, -7.7D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.403469 2 N s 60 0.267321 3 O s 6 0.253345 1 O s 41 0.213898 2 N s 64 0.200467 3 O s 10 0.194151 1 O s 37 0.155712 2 N s 29 -0.144287 2 N s 14 -0.101781 1 O s 68 -0.099386 3 O s Vector 17 Occ=2.000000D+00 E=-1.001808D+00 MO Center= 2.1D+00, 1.6D+00, 1.2D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 0.502528 8 O s 199 0.422123 8 O s 191 -0.176485 8 O s 168 0.173506 7 C s 190 -0.109670 8 O s 399 0.088874 17 H s 173 -0.085954 7 C px 226 -0.082331 9 C s 174 -0.078838 7 C py 197 -0.078418 8 O py Vector 18 Occ=2.000000D+00 E=-9.281415D-01 MO Center= -8.2D-01, 1.7D+00, 1.1D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 303 -0.301752 12 O s 276 0.287639 11 O s 307 -0.259276 12 O s 280 0.251808 11 O s 357 0.250629 14 O s 361 0.211477 14 O s 250 -0.120295 10 N px 299 0.105755 12 O s 330 0.104751 13 C s 252 -0.102099 10 N pz Vector 19 Occ=2.000000D+00 E=-9.211657D-01 MO Center= -8.8D-01, -2.2D+00, -6.5D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.342635 1 O s 60 -0.330246 3 O s 10 0.298863 1 O s 64 -0.287875 3 O s 34 0.160634 2 N px 2 -0.120285 1 O s 276 0.116529 11 O s 56 0.115768 3 O s 35 -0.111284 2 N py 14 -0.109225 1 O s Vector 20 Occ=2.000000D+00 E=-9.123627D-01 MO Center= -8.8D-01, 6.1D-01, -9.5D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 357 0.420678 14 O s 361 0.357487 14 O s 276 -0.186840 11 O s 280 -0.163129 11 O s 303 0.152699 12 O s 353 -0.147976 14 O s 330 0.140987 13 C s 307 0.135509 12 O s 60 -0.113240 3 O s 64 -0.099330 3 O s Vector 21 Occ=2.000000D+00 E=-7.693225D-01 MO Center= 5.4D-01, -2.9D-01, 4.2D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.216860 4 C s 114 0.210677 5 C s 95 0.203782 4 C s 222 0.197443 9 C s 141 0.175483 6 C s 149 -0.166355 6 C s 168 0.165730 7 C s 41 -0.162583 2 N s 91 0.150516 4 C s 226 0.146338 9 C s Vector 22 Occ=2.000000D+00 E=-7.178367D-01 MO Center= -1.1D-02, 1.3D-01, 1.6D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 222 0.265340 9 C s 257 -0.247517 10 N s 87 -0.216594 4 C s 41 0.174879 2 N s 114 -0.152528 5 C s 253 0.143507 10 N s 226 0.142417 9 C s 276 -0.126068 11 O s 280 -0.126265 11 O s 251 -0.123831 10 N py Vector 23 Occ=2.000000D+00 E=-6.785275D-01 MO Center= 6.9D-01, -4.8D-01, 9.2D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.280918 6 C s 145 0.158539 6 C s 87 -0.156741 4 C s 168 0.148995 7 C s 41 0.146993 2 N s 37 -0.135504 2 N s 114 0.133175 5 C s 33 -0.116209 2 N s 60 0.113207 3 O s 137 -0.111604 6 C s Vector 24 Occ=2.000000D+00 E=-5.918200D-01 MO Center= 4.4D-01, 4.1D-01, 2.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 0.238548 5 C s 168 -0.208194 7 C s 249 0.198365 10 N s 253 0.192271 10 N s 330 -0.178678 13 C s 118 0.154165 5 C s 280 -0.143927 11 O s 276 -0.140554 11 O s 307 -0.135112 12 O s 303 -0.128945 12 O s Vector 25 Occ=2.000000D+00 E=-5.870888D-01 MO Center= 7.6D-02, -3.8D-01, -1.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.267152 13 C s 168 -0.199447 7 C s 33 -0.192818 2 N s 37 -0.193475 2 N s 334 0.157138 13 C s 10 0.146533 1 O s 172 -0.145665 7 C s 6 0.139999 1 O s 64 0.125814 3 O s 89 0.126275 4 C py Vector 26 Occ=2.000000D+00 E=-5.297453D-01 MO Center= 1.2D+00, -7.5D-02, 3.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.227696 6 C s 145 0.207534 6 C s 149 -0.197791 6 C s 95 0.193571 4 C s 114 -0.181595 5 C s 118 -0.151436 5 C s 196 0.140453 8 O px 33 0.122320 2 N s 170 -0.120749 7 C py 64 -0.115990 3 O s Vector 27 Occ=2.000000D+00 E=-4.702291D-01 MO Center= 6.4D-01, 7.2D-01, 4.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 0.187689 8 O px 222 0.166575 9 C s 226 0.157434 9 C s 249 -0.143570 10 N s 253 -0.143297 10 N s 280 0.135169 11 O s 307 0.133426 12 O s 10 -0.129896 1 O s 200 0.128217 8 O px 169 -0.127010 7 C px Vector 28 Occ=2.000000D+00 E=-4.569649D-01 MO Center= 2.9D-01, 7.3D-01, 4.1D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.201884 12 O s 303 0.170664 12 O s 249 -0.165527 10 N s 280 0.153752 11 O s 253 -0.142964 10 N s 276 0.129962 11 O s 334 0.119455 13 C s 196 -0.118063 8 O px 87 -0.116776 4 C s 91 -0.116974 4 C s Vector 29 Occ=2.000000D+00 E=-4.345495D-01 MO Center= -6.5D-01, -1.4D+00, -4.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.353052 6 C s 95 0.337902 4 C s 64 -0.237386 3 O s 10 -0.213955 1 O s 60 -0.200156 3 O s 6 -0.177999 1 O s 33 0.175018 2 N s 37 0.157832 2 N s 61 0.145067 3 O px 35 -0.130080 2 N py Vector 30 Occ=2.000000D+00 E=-4.142503D-01 MO Center= -3.2D-01, 3.9D-02, -1.3D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.125562 2 N pz 250 -0.123155 10 N px 252 0.114446 10 N pz 340 0.111119 13 C py 10 -0.107640 1 O s 280 -0.107501 11 O s 35 -0.101759 2 N py 333 0.098836 13 C pz 359 0.094707 14 O py 276 -0.092663 11 O s Vector 31 Occ=2.000000D+00 E=-4.042753D-01 MO Center= -7.3D-02, 1.1D+00, 4.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 0.226300 10 N pz 95 -0.161905 4 C s 307 -0.150462 12 O s 248 0.143648 10 N pz 149 0.136057 6 C s 256 0.129949 10 N pz 305 -0.128470 12 O py 169 -0.122515 7 C px 303 -0.122588 12 O s 10 0.107063 1 O s Vector 32 Occ=2.000000D+00 E=-4.025648D-01 MO Center= -4.6D-01, -4.4D-01, -5.7D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.219953 2 N pz 251 0.158817 10 N py 32 0.139342 2 N pz 40 0.134141 2 N pz 63 0.119591 3 O pz 306 -0.112759 12 O pz 252 -0.108930 10 N pz 9 0.107384 1 O pz 247 0.101013 10 N py 67 0.089744 3 O pz Vector 33 Occ=2.000000D+00 E=-3.939084D-01 MO Center= -3.4D-01, -1.5D-01, -8.1D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.182922 11 O s 250 0.167366 10 N px 276 0.139912 11 O s 149 -0.139035 6 C s 95 0.137800 4 C s 87 0.133005 4 C s 34 -0.115701 2 N px 380 -0.112951 15 H s 64 -0.111503 3 O s 332 -0.109946 13 C py Vector 34 Occ=2.000000D+00 E=-3.834580D-01 MO Center= -6.6D-01, -2.9D-01, -2.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.260821 6 C s 95 0.250862 4 C s 10 -0.191527 1 O s 280 0.171428 11 O s 307 -0.168921 12 O s 64 0.152741 3 O s 6 -0.144958 1 O s 8 0.133383 1 O py 231 0.133697 9 C px 277 -0.126586 11 O px Vector 35 Occ=2.000000D+00 E=-3.777296D-01 MO Center= -7.6D-01, 2.9D-01, -3.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.176407 12 O s 36 0.168708 2 N pz 359 -0.139497 14 O py 358 0.132317 14 O px 361 0.131315 14 O s 420 -0.125554 19 H s 306 0.124721 12 O pz 251 -0.123525 10 N py 303 0.121373 12 O s 333 -0.119403 13 C pz Vector 36 Occ=2.000000D+00 E=-3.656639D-01 MO Center= 3.1D-01, -1.2D+00, -1.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.200780 3 O s 149 0.185747 6 C s 95 -0.175667 4 C s 34 0.168984 2 N px 61 -0.168010 3 O px 199 0.155345 8 O s 116 0.146684 5 C py 197 0.139130 8 O py 60 0.137482 3 O s 10 -0.133627 1 O s Vector 37 Occ=2.000000D+00 E=-3.394971D-01 MO Center= 8.5D-01, 2.5D-02, 5.7D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 142 0.201040 6 C px 390 0.180295 16 H s 331 0.178025 13 C px 138 0.139033 6 C px 389 0.123994 16 H s 327 0.117036 13 C px 146 0.101737 6 C px 41 0.099628 2 N s 410 -0.099094 18 H s 170 0.097339 7 C py Vector 38 Occ=2.000000D+00 E=-3.255309D-01 MO Center= 1.0D+00, 6.2D-01, 4.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.188925 8 O pz 202 0.163167 8 O pz 149 0.148806 6 C s 95 -0.146126 4 C s 171 0.132410 7 C pz 194 0.125807 8 O pz 332 -0.124870 13 C py 197 -0.119444 8 O py 199 -0.096713 8 O s 201 -0.095624 8 O py Vector 39 Occ=2.000000D+00 E=-3.128187D-01 MO Center= 9.1D-01, 7.2D-01, 4.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.321792 6 C s 95 0.315774 4 C s 198 -0.214561 8 O pz 202 -0.188195 8 O pz 194 -0.143205 8 O pz 332 -0.141828 13 C py 171 -0.140462 7 C pz 196 0.127393 8 O px 233 0.126777 9 C pz 200 0.103279 8 O px Vector 40 Occ=2.000000D+00 E=-2.934887D-01 MO Center= 1.3D+00, 2.7D-01, 3.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 197 0.231083 8 O py 201 0.178430 8 O py 199 0.158302 8 O s 193 0.156393 8 O py 115 -0.150651 5 C px 88 0.116467 4 C px 143 0.113753 6 C py 111 -0.105277 5 C px 142 0.104283 6 C px 390 0.104259 16 H s Vector 41 Occ=2.000000D+00 E=-2.684009D-01 MO Center= 8.6D-01, 1.9D-01, -8.5D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.222216 6 C s 95 0.216166 4 C s 360 0.176161 14 O pz 197 -0.157781 8 O py 364 0.148094 14 O pz 170 0.140023 7 C py 199 -0.139008 8 O s 361 -0.134488 14 O s 116 0.133190 5 C py 201 -0.126849 8 O py Vector 42 Occ=2.000000D+00 E=-2.396238D-01 MO Center= -2.2D-01, -3.3D-03, -6.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.209864 4 C s 361 -0.209974 14 O s 149 -0.198293 6 C s 359 0.163881 14 O py 360 0.151033 14 O pz 357 -0.138639 14 O s 363 0.134340 14 O py 364 0.130356 14 O pz 420 0.127448 19 H s 355 0.112856 14 O py Vector 43 Occ=2.000000D+00 E=-2.150524D-01 MO Center= 1.0D+00, -5.0D-01, 5.6D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.211426 5 C pz 144 0.174392 6 C pz 198 -0.161598 8 O pz 121 0.154263 5 C pz 202 -0.148723 8 O pz 148 0.133386 6 C pz 113 0.132351 5 C pz 90 0.121690 4 C pz 149 -0.118646 6 C s 360 0.112280 14 O pz Vector 44 Occ=2.000000D+00 E=-1.845941D-01 MO Center= -8.7D-01, 1.8D+00, 3.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 0.377064 10 N s 278 0.263059 11 O py 282 0.248599 11 O py 274 0.180667 11 O py 305 0.166748 12 O py 284 -0.157559 11 O s 304 -0.152496 12 O px 232 -0.148158 9 C py 308 -0.148375 12 O px 309 0.142785 12 O py Vector 45 Occ=2.000000D+00 E=-1.814809D-01 MO Center= -9.0D-01, -1.8D+00, -6.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.320244 2 N s 62 -0.223022 3 O py 66 -0.212512 3 O py 7 -0.166730 1 O px 8 -0.166044 1 O py 11 -0.166268 1 O px 58 -0.153264 3 O py 12 -0.139462 1 O py 9 -0.122871 1 O pz 97 0.118768 4 C py Vector 46 Occ=2.000000D+00 E=-1.775191D-01 MO Center= -9.3D-01, 1.7D+00, 4.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.262443 4 C s 149 -0.250498 6 C s 279 -0.237550 11 O pz 283 -0.221276 11 O pz 306 0.211588 12 O pz 310 0.189961 12 O pz 275 -0.160138 11 O pz 302 0.141948 12 O pz 304 -0.125781 12 O px 305 -0.124789 12 O py Vector 47 Occ=2.000000D+00 E=-1.759588D-01 MO Center= -9.8D-01, -2.1D+00, -7.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 -0.272022 3 O pz 9 0.254650 1 O pz 67 -0.247713 3 O pz 13 0.233341 1 O pz 59 -0.183097 3 O pz 5 0.171022 1 O pz 41 0.131372 2 N s 257 -0.122720 10 N s 149 0.111899 6 C s 231 -0.106216 9 C px Vector 48 Occ=2.000000D+00 E=-1.629952D-01 MO Center= -8.7D-01, -1.1D-01, -9.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 0.238900 14 O px 362 0.221884 14 O px 359 0.187784 14 O py 363 0.181743 14 O py 354 0.161537 14 O px 62 0.143504 3 O py 66 0.128197 3 O py 355 0.126776 14 O py 63 -0.117241 3 O pz 278 0.104844 11 O py Vector 49 Occ=2.000000D+00 E=-1.571854D-01 MO Center= -7.6D-01, 1.6D+00, 6.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 0.282970 12 O px 308 0.257003 12 O px 278 0.215852 11 O py 282 0.211001 11 O py 300 0.193004 12 O px 62 -0.154297 3 O py 66 -0.145074 3 O py 274 0.145753 11 O py 309 -0.142250 12 O py 305 -0.135504 12 O py Vector 50 Occ=2.000000D+00 E=-1.516834D-01 MO Center= -8.0D-01, -1.8D+00, -5.9D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.328200 6 C s 95 0.303706 4 C s 7 -0.269781 1 O px 62 0.254759 3 O py 11 -0.249506 1 O px 66 0.242089 3 O py 3 -0.184345 1 O px 58 0.173037 3 O py 68 0.125927 3 O s 304 0.123649 12 O px Vector 51 Occ=2.000000D+00 E=-1.368145D-01 MO Center= 4.6D-01, 3.6D-01, 1.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 0.205972 9 C pz 198 -0.159194 8 O pz 202 -0.154152 8 O pz 171 0.151959 7 C pz 90 -0.148495 4 C pz 229 0.140938 9 C pz 175 0.133598 7 C pz 221 0.129750 9 C pz 117 -0.119871 5 C pz 94 -0.118710 4 C pz Vector 52 Occ=2.000000D+00 E=-7.847551D-02 MO Center= 3.8D-01, -3.3D-01, 4.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 148 -0.213331 6 C pz 94 0.206247 4 C pz 90 0.202580 4 C pz 144 -0.202557 6 C pz 225 0.162527 9 C pz 229 0.153928 9 C pz 95 0.148209 4 C s 140 -0.129572 6 C pz 149 -0.130034 6 C s 152 -0.129439 6 C pz Vector 53 Occ=0.000000D+00 E= 4.665280D-02 MO Center= 4.2D-02, -1.5D-01, 1.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.259313 5 C pz 175 -0.210887 7 C pz 40 -0.200731 2 N pz 121 0.198316 5 C pz 341 0.181874 13 C pz 36 -0.179431 2 N pz 98 -0.171994 4 C pz 117 0.169848 5 C pz 171 -0.169958 7 C pz 260 0.168021 10 N pz Vector 54 Occ=0.000000D+00 E= 8.078602D-02 MO Center= 4.3D+00, 4.4D-01, 1.3D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 3.950155 16 H s 150 -3.427804 6 C px 95 -3.133186 4 C s 231 -1.650162 9 C px 402 1.315272 17 H s 149 1.304965 6 C s 96 -1.113946 4 C px 230 -1.001048 9 C s 176 -0.985673 7 C s 257 -0.919526 10 N s Vector 55 Occ=0.000000D+00 E= 9.077133D-02 MO Center= -2.6D-01, -1.3D-01, -1.3D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.254137 6 C s 95 -0.940528 4 C s 340 -0.713801 13 C py 392 -0.550245 16 H s 422 0.477665 19 H s 412 -0.459260 18 H s 152 0.454485 6 C pz 177 -0.424729 7 C px 233 -0.407490 9 C pz 178 0.274386 7 C py Vector 56 Occ=0.000000D+00 E= 1.102049D-01 MO Center= 3.6D+00, -1.3D+00, 6.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 4.000303 15 H s 392 3.537463 16 H s 124 3.100274 5 C py 149 -2.585364 6 C s 402 -2.498596 17 H s 150 -2.419176 6 C px 177 2.317613 7 C px 122 -1.620812 5 C s 340 1.527106 13 C py 178 1.264337 7 C py Vector 57 Occ=0.000000D+00 E= 1.258895D-01 MO Center= -1.6D+00, 6.9D-01, -6.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 3.974268 18 H s 95 -3.286759 4 C s 339 2.942018 13 C px 392 -2.936244 16 H s 149 2.405471 6 C s 422 2.063460 19 H s 340 -1.981923 13 C py 150 1.957218 6 C px 338 -1.959108 13 C s 382 1.453244 15 H s Vector 58 Occ=0.000000D+00 E= 1.381632D-01 MO Center= 1.3D+00, -4.5D-01, -2.1D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 6.468419 16 H s 382 -5.661419 15 H s 124 -4.158900 5 C py 150 -3.997851 6 C px 149 -2.951867 6 C s 123 2.388866 5 C px 422 2.161965 19 H s 340 -1.939031 13 C py 402 -1.927538 17 H s 412 -1.826048 18 H s Vector 59 Occ=0.000000D+00 E= 1.457066D-01 MO Center= 3.1D-01, -7.7D-01, 6.3D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 5.479617 15 H s 412 -5.149087 18 H s 392 -4.734838 16 H s 339 -3.961442 13 C px 124 3.647518 5 C py 150 3.161344 6 C px 341 2.136565 13 C pz 123 -2.090926 5 C px 402 2.045948 17 H s 177 -1.978874 7 C px Vector 60 Occ=0.000000D+00 E= 1.672048D-01 MO Center= 2.2D-01, 6.9D-01, 5.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.111077 10 N s 231 5.987837 9 C px 150 5.103245 6 C px 392 -4.087475 16 H s 149 -3.569819 6 C s 412 3.268709 18 H s 41 3.208974 2 N s 338 -3.223989 13 C s 177 -3.202080 7 C px 96 2.840138 4 C px Vector 61 Occ=0.000000D+00 E= 1.709250D-01 MO Center= 7.2D-01, -5.2D-01, 3.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.738703 2 N s 97 2.288117 4 C py 98 -1.400901 4 C pz 95 -1.392964 4 C s 125 1.279823 5 C pz 341 1.078652 13 C pz 382 1.057084 15 H s 177 -1.042841 7 C px 96 1.034608 4 C px 340 -0.961398 13 C py Vector 62 Occ=0.000000D+00 E= 1.754012D-01 MO Center= 9.4D-01, -1.9D-01, -5.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.137280 4 C py 41 3.080348 2 N s 232 2.838526 9 C py 340 -2.699565 13 C py 422 1.441388 19 H s 14 -1.352454 1 O s 341 1.330681 13 C pz 42 1.311804 2 N px 177 -1.212860 7 C px 95 -1.175208 4 C s Vector 63 Occ=0.000000D+00 E= 1.800248D-01 MO Center= 7.7D-01, 2.1D-01, 5.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.641824 6 C s 232 -4.661422 9 C py 41 -4.046588 2 N s 97 -3.561001 4 C py 95 -2.991437 4 C s 257 2.419039 10 N s 233 -2.155621 9 C pz 178 2.010076 7 C py 338 1.962584 13 C s 258 1.680936 10 N px Vector 64 Occ=0.000000D+00 E= 1.841502D-01 MO Center= 3.1D+00, 3.0D-02, 7.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.462504 4 C s 149 -18.825799 6 C s 150 11.008022 6 C px 392 -8.144043 16 H s 231 8.016462 9 C px 97 7.814875 4 C py 96 6.066478 4 C px 177 5.228464 7 C px 41 5.172392 2 N s 340 4.716755 13 C py Vector 65 Occ=0.000000D+00 E= 2.002743D-01 MO Center= 1.1D+00, -9.1D-01, -8.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 1.761276 6 C px 392 -1.652063 16 H s 125 -1.579309 5 C pz 177 -1.558150 7 C px 41 -1.480273 2 N s 341 1.472722 13 C pz 149 1.283703 6 C s 152 1.180874 6 C pz 98 -1.082676 4 C pz 412 -1.051202 18 H s Vector 66 Occ=0.000000D+00 E= 2.063797D-01 MO Center= 6.3D-01, -1.8D-01, 1.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 5.493413 9 C py 95 5.219071 4 C s 257 -5.106772 10 N s 149 -4.449159 6 C s 178 -3.491441 7 C py 341 2.388844 13 C pz 179 -2.252332 7 C pz 412 -2.111219 18 H s 14 -1.675762 1 O s 203 1.654911 8 O s Vector 67 Occ=0.000000D+00 E= 2.106345D-01 MO Center= 2.0D+00, -9.9D-01, 2.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.060508 6 C s 150 6.119323 6 C px 392 -6.142090 16 H s 177 -5.673762 7 C px 382 -4.964899 15 H s 124 -4.442365 5 C py 340 -3.822979 13 C py 95 -3.216482 4 C s 338 2.730614 13 C s 122 2.713457 5 C s Vector 68 Occ=0.000000D+00 E= 2.130993D-01 MO Center= 9.0D-01, 1.2D+00, 3.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.382352 6 C s 231 -3.090723 9 C px 95 -2.903070 4 C s 179 2.700314 7 C pz 177 -2.127159 7 C px 233 -1.954445 9 C pz 311 -1.829460 12 O s 338 1.745486 13 C s 152 -1.636442 6 C pz 259 1.588129 10 N py Vector 69 Occ=0.000000D+00 E= 2.184380D-01 MO Center= 7.6D-01, -1.1D-01, 5.1D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.243849 4 C s 149 -18.547035 6 C s 178 -9.846810 7 C py 257 -6.026568 10 N s 340 5.814411 13 C py 41 -5.710990 2 N s 230 5.218296 9 C s 232 4.725569 9 C py 123 4.380430 5 C px 150 4.292274 6 C px Vector 70 Occ=0.000000D+00 E= 2.320973D-01 MO Center= -9.3D-01, 4.9D-01, -2.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.265413 4 C s 339 -7.208302 13 C px 340 5.728692 13 C py 149 -5.489627 6 C s 412 -4.682731 18 H s 233 -3.360669 9 C pz 341 2.826029 13 C pz 422 -2.361225 19 H s 230 2.284614 9 C s 178 -2.217672 7 C py Vector 71 Occ=0.000000D+00 E= 2.328220D-01 MO Center= 6.0D-01, -4.4D-01, -7.8D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.900412 6 C s 95 -5.216830 4 C s 233 -4.731373 9 C pz 179 4.642133 7 C pz 178 4.295799 7 C py 232 -4.219876 9 C py 257 4.195473 10 N s 123 -3.027295 5 C px 97 -2.912300 4 C py 339 -2.426453 13 C px Vector 72 Occ=0.000000D+00 E= 2.419870D-01 MO Center= -3.6D-01, 5.2D-01, -1.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.900048 10 N s 339 -6.638988 13 C px 412 -6.414248 18 H s 232 -5.289021 9 C py 233 3.538764 9 C pz 149 3.404053 6 C s 179 -3.065373 7 C pz 178 2.938961 7 C py 284 -2.645905 11 O s 95 -2.537800 4 C s Vector 73 Occ=0.000000D+00 E= 2.433375D-01 MO Center= -4.0D-01, -1.5D-01, 2.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.560582 10 N s 232 -9.018924 9 C py 97 -7.696209 4 C py 95 -6.353171 4 C s 41 -5.831890 2 N s 149 5.638703 6 C s 178 5.505132 7 C py 123 -5.426792 5 C px 124 5.152813 5 C py 412 5.097289 18 H s Vector 74 Occ=0.000000D+00 E= 2.493669D-01 MO Center= 1.4D+00, -7.4D-01, 1.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -39.667094 6 C s 95 37.516005 4 C s 177 13.098363 7 C px 178 -10.666196 7 C py 123 10.494006 5 C px 231 9.715273 9 C px 340 8.123568 13 C py 41 -6.020346 2 N s 257 5.727849 10 N s 230 5.486359 9 C s Vector 75 Occ=0.000000D+00 E= 2.528131D-01 MO Center= 9.0D-01, -8.0D-01, 1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 11.115990 4 C s 41 -9.320538 2 N s 124 9.160798 5 C py 149 -8.417554 6 C s 340 6.905230 13 C py 382 6.801184 15 H s 151 -5.585976 6 C py 150 4.894038 6 C px 392 -3.910291 16 H s 97 -3.739576 4 C py Vector 76 Occ=0.000000D+00 E= 2.585173D-01 MO Center= -8.3D-02, -2.6D-02, 1.7D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -19.280507 6 C s 95 18.438149 4 C s 340 6.596901 13 C py 231 6.374180 9 C px 311 5.007367 12 O s 341 4.903048 13 C pz 177 4.562206 7 C px 98 -4.187543 4 C pz 233 4.019272 9 C pz 123 3.873922 5 C px Vector 77 Occ=0.000000D+00 E= 2.667816D-01 MO Center= 4.0D-01, -6.3D-01, -3.2D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.876637 4 C s 149 -15.866505 6 C s 232 11.278054 9 C py 231 10.531730 9 C px 150 9.673087 6 C px 178 -9.511880 7 C py 392 -7.830481 16 H s 233 7.049373 9 C pz 382 6.733711 15 H s 339 -6.067504 13 C px Vector 78 Occ=0.000000D+00 E= 2.685086D-01 MO Center= -5.8D-01, -4.0D-01, -3.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -19.783670 6 C s 95 18.562619 4 C s 340 8.887303 13 C py 233 7.756388 9 C pz 341 -7.743259 13 C pz 98 6.847175 4 C pz 177 6.487666 7 C px 41 5.266003 2 N s 124 4.984047 5 C py 178 -4.507624 7 C py Vector 79 Occ=0.000000D+00 E= 2.703228D-01 MO Center= 1.6D+00, -1.0D+00, -3.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 11.879755 4 C s 149 -10.101407 6 C s 125 7.598941 5 C pz 98 -6.899360 4 C pz 152 -5.574493 6 C pz 179 5.514032 7 C pz 341 5.510134 13 C pz 178 -4.944205 7 C py 232 4.744189 9 C py 150 4.358565 6 C px Vector 80 Occ=0.000000D+00 E= 2.817673D-01 MO Center= 5.9D-01, -1.4D-01, 2.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -11.340991 6 C s 177 10.932361 7 C px 95 10.847378 4 C s 123 6.817083 5 C px 150 -6.803579 6 C px 96 -5.925858 4 C px 124 4.477176 5 C py 258 4.138803 10 N px 231 -3.667874 9 C px 42 3.482441 2 N px Vector 81 Occ=0.000000D+00 E= 2.887697D-01 MO Center= 1.1D+00, -3.0D-02, 5.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.672568 6 C s 177 -6.583251 7 C px 392 -6.585048 16 H s 150 6.403251 6 C px 41 6.205799 2 N s 95 -5.874313 4 C s 14 -3.975747 1 O s 284 3.592320 11 O s 203 3.304652 8 O s 311 -3.310543 12 O s Vector 82 Occ=0.000000D+00 E= 3.020208D-01 MO Center= -1.1D+00, -3.6D-01, -4.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 12.861420 13 C py 42 -10.326435 2 N px 95 9.630754 4 C s 257 -9.508702 10 N s 68 -9.352506 3 O s 149 -8.768966 6 C s 284 7.927847 11 O s 96 6.536917 4 C px 14 6.493367 1 O s 258 6.487637 10 N px Vector 83 Occ=0.000000D+00 E= 3.062497D-01 MO Center= -4.4D-01, 8.1D-02, 3.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -76.274925 6 C s 95 73.309771 4 C s 178 -24.811765 7 C py 231 22.537357 9 C px 177 18.248766 7 C px 232 16.488096 9 C py 340 15.265110 13 C py 123 14.409794 5 C px 233 11.966821 9 C pz 230 11.410656 9 C s Vector 84 Occ=0.000000D+00 E= 3.171137D-01 MO Center= 6.2D-01, 3.2D-01, 2.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.282379 10 N s 232 -7.699556 9 C py 311 -5.733266 12 O s 233 -3.411816 9 C pz 124 -3.314594 5 C py 150 3.294783 6 C px 341 3.092653 13 C pz 259 2.991772 10 N py 392 -2.697961 16 H s 340 2.580742 13 C py Vector 85 Occ=0.000000D+00 E= 3.226070D-01 MO Center= 2.4D-01, -7.5D-02, -2.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 24.566994 6 C s 95 -18.567039 4 C s 231 -13.279143 9 C px 41 -10.748464 2 N s 257 -9.058621 10 N s 97 -8.737373 4 C py 96 -6.900361 4 C px 150 -5.812594 6 C px 340 -4.744710 13 C py 338 4.308901 13 C s Vector 86 Occ=0.000000D+00 E= 3.285551D-01 MO Center= 2.5D-01, -9.2D-01, 2.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 13.254101 2 N s 97 12.864856 4 C py 232 8.760197 9 C py 340 -7.509669 13 C py 257 -6.635109 10 N s 14 -6.444143 1 O s 124 -5.271276 5 C py 43 -5.180624 2 N py 231 -3.676545 9 C px 96 3.536420 4 C px Vector 87 Occ=0.000000D+00 E= 3.296076D-01 MO Center= -5.8D-02, -3.7D-01, 4.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.151031 4 C s 149 -11.524782 6 C s 41 -8.959738 2 N s 257 -7.052509 10 N s 150 5.759403 6 C px 340 5.455095 13 C py 178 -4.849215 7 C py 230 4.630080 9 C s 232 4.533785 9 C py 231 4.429578 9 C px Vector 88 Occ=0.000000D+00 E= 3.404734D-01 MO Center= 1.1D-01, 1.7D-01, -2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -13.522660 10 N s 97 13.192472 4 C py 232 12.654858 9 C py 41 12.397299 2 N s 149 -12.418476 6 C s 95 11.648447 4 C s 311 6.069231 12 O s 233 5.846960 9 C pz 96 5.148879 4 C px 340 -4.562924 13 C py Vector 89 Occ=0.000000D+00 E= 3.490175D-01 MO Center= -1.8D-01, -5.6D-01, -6.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 6.552006 6 C px 231 5.418926 9 C px 124 -4.122344 5 C py 149 -4.101563 6 C s 95 3.779205 4 C s 392 -3.506967 16 H s 258 -3.422445 10 N px 96 3.213757 4 C px 257 3.119669 10 N s 284 -3.069139 11 O s Vector 90 Occ=0.000000D+00 E= 3.547278D-01 MO Center= -3.2D-01, -6.8D-02, -5.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.689430 10 N s 340 -4.787477 13 C py 95 -3.800531 4 C s 149 3.406932 6 C s 41 -3.031771 2 N s 98 -1.934621 4 C pz 232 -1.536857 9 C py 43 -1.501068 2 N py 150 1.450700 6 C px 124 -1.376081 5 C py Vector 91 Occ=0.000000D+00 E= 3.617462D-01 MO Center= 1.4D-01, 2.3D-01, -5.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 25.956069 4 C s 149 -23.944414 6 C s 340 10.899647 13 C py 150 10.190287 6 C px 96 7.507910 4 C px 97 7.133655 4 C py 231 7.151523 9 C px 42 -6.919426 2 N px 178 -5.659209 7 C py 68 -5.598580 3 O s Vector 92 Occ=0.000000D+00 E= 3.656583D-01 MO Center= -4.5D-01, 7.9D-02, -3.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.859112 2 N s 232 8.782108 9 C py 149 -7.671447 6 C s 95 7.600168 4 C s 98 6.876384 4 C pz 97 6.515527 4 C py 178 -5.354889 7 C py 257 -4.780230 10 N s 259 -4.327241 10 N py 150 3.935472 6 C px Vector 93 Occ=0.000000D+00 E= 3.727211D-01 MO Center= 8.2D-02, 8.4D-01, 5.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 14.395662 10 N s 232 -6.783405 9 C py 41 5.654819 2 N s 284 -5.615567 11 O s 231 5.379766 9 C px 178 4.648758 7 C py 179 3.941755 7 C pz 258 -3.630346 10 N px 233 -3.490937 9 C pz 230 -3.013632 9 C s Vector 94 Occ=0.000000D+00 E= 3.790428D-01 MO Center= 1.2D-01, 1.7D-01, -6.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 26.394802 6 C s 95 -21.957210 4 C s 177 -12.649379 7 C px 340 -10.021624 13 C py 178 7.841557 7 C py 257 -7.582709 10 N s 123 -6.711276 5 C px 258 -4.941492 10 N px 311 4.569405 12 O s 150 4.263046 6 C px Vector 95 Occ=0.000000D+00 E= 3.848425D-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 ----- ------------ --------------- ----- ------------ --------------- 95 10.509215 4 C s 149 -9.929901 6 C s 340 5.510217 13 C py 177 4.340523 7 C px 41 -3.664431 2 N s 150 3.349401 6 C px 311 -2.844708 12 O s 260 2.520344 10 N pz 172 2.173641 7 C s 98 1.969213 4 C pz Vector 96 Occ=0.000000D+00 E= 3.893445D-01 MO Center= 1.6D-01, 7.1D-01, 2.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 7.940316 13 C py 95 7.801252 4 C s 149 -5.714379 6 C s 177 5.084125 7 C px 232 -4.364911 9 C py 341 -3.951204 13 C pz 150 3.044893 6 C px 233 2.961663 9 C pz 339 2.796802 13 C px 392 -2.615995 16 H s Vector 97 Occ=0.000000D+00 E= 3.939603D-01 MO Center= 4.9D-01, -1.5D-01, 3.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.588431 4 C s 149 -6.259736 6 C s 340 5.941603 13 C py 41 4.537733 2 N s 124 4.482522 5 C py 178 -3.774250 7 C py 382 3.594857 15 H s 150 3.262286 6 C px 179 -3.017568 7 C pz 258 2.922540 10 N px Vector 98 Occ=0.000000D+00 E= 3.989562D-01 MO Center= 4.7D-01, -4.7D-01, 3.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.444450 6 C s 124 5.648198 5 C py 150 5.104424 6 C px 382 4.983930 15 H s 123 -4.810459 5 C px 392 -3.971061 16 H s 177 -3.510454 7 C px 95 -3.342084 4 C s 179 3.327501 7 C pz 381 2.717558 15 H s Vector 99 Occ=0.000000D+00 E= 4.046358D-01 MO Center= 2.4D-01, 2.7D-01, 3.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 15.422225 6 C s 95 -13.724428 4 C s 257 -10.803138 10 N s 97 -6.895562 4 C py 177 -6.591132 7 C px 150 -5.373422 6 C px 98 -5.332071 4 C pz 231 -4.938659 9 C px 233 -4.584353 9 C pz 96 -3.912516 4 C px Vector 100 Occ=0.000000D+00 E= 4.098930D-01 MO Center= 2.3D-01, -3.4D-01, 1.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.800357 4 C s 340 12.566466 13 C py 149 -12.212745 6 C s 124 7.100548 5 C py 177 7.047159 7 C px 151 -6.798190 6 C py 232 -6.124817 9 C py 41 -5.833858 2 N s 150 5.671477 6 C px 97 -4.727484 4 C py Vector 101 Occ=0.000000D+00 E= 4.144398D-01 MO Center= 3.1D-02, 6.2D-01, 1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -8.569972 6 C s 95 8.051163 4 C s 339 -6.132794 13 C px 150 -4.526612 6 C px 412 -3.793804 18 H s 340 3.365770 13 C py 392 3.230588 16 H s 260 -3.195602 10 N pz 311 3.087321 12 O s 177 3.025832 7 C px Vector 102 Occ=0.000000D+00 E= 4.184717D-01 MO Center= 6.3D-02, -8.2D-01, -1.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 11.012178 6 C px 231 10.790238 9 C px 149 -9.007568 6 C s 95 7.237942 4 C s 392 -6.434915 16 H s 257 6.301851 10 N s 338 -5.526962 13 C s 124 5.499139 5 C py 382 4.480410 15 H s 96 4.286577 4 C px Vector 103 Occ=0.000000D+00 E= 4.265539D-01 MO Center= -2.6D-02, -1.0D-02, 7.0D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 58.166058 4 C s 149 -54.801961 6 C s 178 -20.365060 7 C py 232 19.310762 9 C py 41 -18.518901 2 N s 177 14.394915 7 C px 231 14.133256 9 C px 230 11.403960 9 C s 97 8.555301 4 C py 123 8.119726 5 C px Vector 104 Occ=0.000000D+00 E= 4.318761D-01 MO Center= -8.4D-02, -5.1D-01, -3.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 11.267639 2 N px 123 8.605126 5 C px 68 7.867216 3 O s 96 -7.552701 4 C px 43 -6.996543 2 N py 14 -6.829914 1 O s 149 -5.770923 6 C s 178 -5.607931 7 C py 232 5.187538 9 C py 340 -5.089131 13 C py Vector 105 Occ=0.000000D+00 E= 4.338731D-01 MO Center= -2.4D-01, 1.0D+00, 4.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 27.984246 4 C s 149 -27.715012 6 C s 231 14.680859 9 C px 258 -10.197552 10 N px 233 10.081965 9 C pz 150 9.231921 6 C px 178 -8.956977 7 C py 260 -8.216061 10 N pz 311 7.636754 12 O s 230 6.760732 9 C s Vector 106 Occ=0.000000D+00 E= 4.412424D-01 MO Center= 1.4D-01, -8.2D-01, -2.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 32.366109 6 C s 95 -28.446621 4 C s 177 -13.269375 7 C px 123 -10.821727 5 C px 178 9.454194 7 C py 150 7.416221 6 C px 233 -7.445021 9 C pz 340 -7.431681 13 C py 392 -6.054397 16 H s 231 -5.720421 9 C px Vector 107 Occ=0.000000D+00 E= 4.444903D-01 MO Center= 1.6D-01, -4.0D-01, -2.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 203 -7.147617 8 O s 177 7.033558 7 C px 98 6.927720 4 C pz 149 -6.585123 6 C s 150 -5.684207 6 C px 44 -5.331129 2 N pz 95 4.992782 4 C s 259 -4.535756 10 N py 392 3.912998 16 H s 340 3.809383 13 C py Vector 108 Occ=0.000000D+00 E= 4.472934D-01 MO Center= 5.3D-02, -3.9D-01, 8.7D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -6.301670 6 C s 95 6.247686 4 C s 177 4.584331 7 C px 232 4.275741 9 C py 124 3.934518 5 C py 382 3.669381 15 H s 179 3.366986 7 C pz 259 -3.069121 10 N py 98 -2.846876 4 C pz 381 2.718054 15 H s Vector 109 Occ=0.000000D+00 E= 4.560017D-01 MO Center= -3.4D-01, 2.5D-01, -2.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.124569 6 C s 95 -8.127734 4 C s 340 7.499522 13 C py 97 -6.511146 4 C py 232 -6.353359 9 C py 233 -6.300360 9 C pz 257 -4.885151 10 N s 178 4.113676 7 C py 203 3.943362 8 O s 231 -3.939979 9 C px Vector 110 Occ=0.000000D+00 E= 4.584632D-01 MO Center= 2.4D-01, -1.1D-01, 4.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 18.569184 6 C s 95 -14.080375 4 C s 124 -9.673954 5 C py 203 -8.561068 8 O s 233 -7.805678 9 C pz 340 -7.477261 13 C py 177 -6.690167 7 C px 178 5.940045 7 C py 382 -5.522764 15 H s 338 5.193144 13 C s Vector 111 Occ=0.000000D+00 E= 4.685145D-01 MO Center= -4.9D-01, 4.5D-01, -4.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 9.152462 13 C px 231 -7.916634 9 C px 179 5.931675 7 C pz 177 4.828465 7 C px 43 -4.313381 2 N py 68 4.188855 3 O s 259 -4.156406 10 N py 258 4.119083 10 N px 233 -4.065624 9 C pz 412 4.076234 18 H s Vector 112 Occ=0.000000D+00 E= 4.741272D-01 MO Center= -9.7D-02, -2.5D-02, 1.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 11.372190 4 C s 149 -10.342661 6 C s 258 -6.922066 10 N px 150 6.601891 6 C px 42 -6.385330 2 N px 96 6.166516 4 C px 231 5.616626 9 C px 98 5.424227 4 C pz 151 -5.384434 6 C py 123 -5.348643 5 C px Vector 113 Occ=0.000000D+00 E= 4.800800D-01 MO Center= -3.4D-01, 3.8D-01, 3.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 9.434245 9 C py 259 -8.182944 10 N py 340 -6.385932 13 C py 95 -6.345704 4 C s 149 5.112002 6 C s 177 -4.927221 7 C px 338 -4.395349 13 C s 311 4.208147 12 O s 43 3.929411 2 N py 339 -3.637127 13 C px Vector 114 Occ=0.000000D+00 E= 4.848610D-01 MO Center= -6.6D-01, -1.6D-03, -3.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -59.177153 6 C s 95 56.011950 4 C s 231 26.010011 9 C px 340 16.736956 13 C py 178 -16.484244 7 C py 150 11.892533 6 C px 177 9.717664 7 C px 232 9.268891 9 C py 338 -9.142233 13 C s 96 8.642806 4 C px Vector 115 Occ=0.000000D+00 E= 4.860304D-01 MO Center= 5.5D-01, 1.3D+00, 5.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 178 10.493601 7 C py 95 -8.629952 4 C s 149 7.412120 6 C s 203 -7.109341 8 O s 232 -6.665783 9 C py 123 -4.515540 5 C px 124 4.419069 5 C py 230 -4.019361 9 C s 257 3.496593 10 N s 382 3.246643 15 H s Vector 116 Occ=0.000000D+00 E= 4.947430D-01 MO Center= -1.6D-01, -5.8D-02, -3.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.836771 6 C s 95 -9.177283 4 C s 203 6.495614 8 O s 177 -4.427508 7 C px 124 -4.397979 5 C py 340 -4.360231 13 C py 42 -4.280563 2 N px 231 -4.204452 9 C px 341 -4.189149 13 C pz 401 -4.194193 17 H s Vector 117 Occ=0.000000D+00 E= 5.063703D-01 MO Center= -2.4D-01, -3.6D-01, -5.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.361195 2 N py 14 5.971772 1 O s 340 5.590163 13 C py 421 -5.612262 19 H s 260 4.710246 10 N pz 97 -4.255883 4 C py 365 3.927414 14 O s 232 -3.511295 9 C py 401 -3.406052 17 H s 41 -3.343075 2 N s Vector 118 Occ=0.000000D+00 E= 5.114424D-01 MO Center= -3.6D-01, -6.4D-01, -5.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -27.985343 6 C s 95 27.653497 4 C s 177 11.628276 7 C px 232 10.421869 9 C py 97 10.136321 4 C py 43 -8.018387 2 N py 178 -7.013148 7 C py 233 5.955696 9 C pz 14 -5.545668 1 O s 123 5.533682 5 C px Vector 119 Occ=0.000000D+00 E= 5.177503D-01 MO Center= 9.6D-02, 2.5D-02, -7.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 10.725152 13 C py 95 7.373070 4 C s 97 -7.209530 4 C py 41 -6.448757 2 N s 203 -5.911549 8 O s 96 -5.732060 4 C px 177 5.256453 7 C px 68 5.126763 3 O s 124 4.892553 5 C py 42 4.853969 2 N px Vector 120 Occ=0.000000D+00 E= 5.334596D-01 MO Center= 3.1D-01, 1.2D+00, 9.7D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 28.195350 4 C s 149 -24.689807 6 C s 257 -16.465028 10 N s 232 15.962752 9 C py 178 -11.300545 7 C py 259 -8.754131 10 N py 233 8.467510 9 C pz 311 7.905365 12 O s 230 6.921848 9 C s 150 6.760122 6 C px Vector 121 Occ=0.000000D+00 E= 5.433662D-01 MO Center= 1.9D-01, 1.6D-01, 3.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.180549 4 C s 149 -14.874184 6 C s 257 -10.730228 10 N s 41 8.163149 2 N s 340 7.389739 13 C py 284 6.388435 11 O s 68 -5.942656 3 O s 258 5.306215 10 N px 178 -5.170842 7 C py 42 -4.970595 2 N px Vector 122 Occ=0.000000D+00 E= 5.465329D-01 MO Center= -3.0D-01, -7.9D-01, -8.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -42.165991 6 C s 95 40.748241 4 C s 231 12.425743 9 C px 178 -12.348036 7 C py 177 11.946704 7 C px 232 11.180484 9 C py 341 8.883743 13 C pz 233 7.680550 9 C pz 365 7.687392 14 O s 340 7.327578 13 C py Vector 123 Occ=0.000000D+00 E= 5.546758D-01 MO Center= -7.1D-01, -3.7D-01, -2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 22.530477 2 N s 14 -9.369274 1 O s 257 9.258907 10 N s 68 -8.763919 3 O s 95 -8.745836 4 C s 149 6.748069 6 C s 284 -6.535223 11 O s 311 -4.764011 12 O s 341 -3.886184 13 C pz 232 -3.818268 9 C py Vector 124 Occ=0.000000D+00 E= 5.583206D-01 MO Center= -1.1D+00, -2.6D-02, -3.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 17.810006 10 N s 41 13.026234 2 N s 232 -10.751012 9 C py 95 -7.835430 4 C s 178 7.620784 7 C py 284 -7.067828 11 O s 339 6.786331 13 C px 97 6.558161 4 C py 68 -5.461051 3 O s 42 -4.873579 2 N px Vector 125 Occ=0.000000D+00 E= 5.733065D-01 MO Center= -3.9D-01, 1.1D+00, -6.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 15.534644 14 O s 149 -14.018889 6 C s 257 12.594575 10 N s 95 11.329698 4 C s 231 9.011321 9 C px 421 -8.065408 19 H s 284 -6.137853 11 O s 258 -6.097039 10 N px 41 -5.130181 2 N s 341 4.987673 13 C pz Vector 126 Occ=0.000000D+00 E= 5.806582D-01 MO Center= -3.5D-01, 2.7D-01, -6.6D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 27.625469 10 N s 41 -17.703839 2 N s 232 -13.529161 9 C py 284 -11.914902 11 O s 311 -10.919312 12 O s 14 10.217238 1 O s 97 -9.632841 4 C py 259 5.773670 10 N py 43 5.300799 2 N py 365 -4.556136 14 O s Vector 127 Occ=0.000000D+00 E= 5.995741D-01 MO Center= 3.2D-01, -2.3D-01, 1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -37.155971 6 C s 95 35.347602 4 C s 41 -16.988721 2 N s 178 -12.148717 7 C py 232 11.026236 9 C py 231 10.717987 9 C px 68 8.564396 3 O s 177 8.095661 7 C px 311 7.616476 12 O s 230 6.482723 9 C s Vector 128 Occ=0.000000D+00 E= 6.218072D-01 MO Center= 1.1D+00, -2.3D-01, 1.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.787626 6 C s 95 -9.103796 4 C s 284 6.843557 11 O s 68 -5.238437 3 O s 14 5.202095 1 O s 311 -5.099875 12 O s 232 -5.067720 9 C py 43 4.848295 2 N py 97 -4.530491 4 C py 42 -4.362625 2 N px Vector 129 Occ=0.000000D+00 E= 6.378080D-01 MO Center= 5.0D-01, -2.1D-01, 3.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -12.943878 12 O s 68 12.169923 3 O s 149 -11.553147 6 C s 42 9.800244 2 N px 257 9.104051 10 N s 95 8.569261 4 C s 258 8.282031 10 N px 177 7.935357 7 C px 14 -7.336012 1 O s 150 -6.556809 6 C px Vector 130 Occ=0.000000D+00 E= 6.446014D-01 MO Center= 7.5D-01, 5.9D-01, 4.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 14.581553 12 O s 284 -11.201670 11 O s 258 -8.404376 10 N px 260 -7.457306 10 N pz 41 7.012609 2 N s 340 -6.480068 13 C py 68 -6.232362 3 O s 97 6.240210 4 C py 259 -5.893599 10 N py 232 4.849298 9 C py Vector 131 Occ=0.000000D+00 E= 6.481363D-01 MO Center= 5.6D-01, -7.7D-01, 5.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 10.899637 3 O s 150 9.945689 6 C px 42 7.824709 2 N px 14 -7.550151 1 O s 43 -6.934183 2 N py 392 -6.484698 16 H s 95 6.013948 4 C s 149 -5.743750 6 C s 340 -5.577021 13 C py 258 -5.392984 10 N px Vector 132 Occ=0.000000D+00 E= 6.636075D-01 MO Center= 5.5D-01, 2.3D-01, -2.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 6.808184 13 C py 95 5.716524 4 C s 257 5.712444 10 N s 149 -5.628646 6 C s 150 5.019747 6 C px 68 -4.567494 3 O s 311 -4.492806 12 O s 42 -4.469754 2 N px 41 3.917327 2 N s 96 3.253938 4 C px Vector 133 Occ=0.000000D+00 E= 6.757057D-01 MO Center= 5.9D-01, -1.2D-01, 8.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 8.285165 11 O s 340 -6.805621 13 C py 257 -6.240067 10 N s 97 5.350920 4 C py 14 -5.277456 1 O s 232 4.964656 9 C py 43 -4.621317 2 N py 68 3.961689 3 O s 150 3.907341 6 C px 42 3.750165 2 N px Vector 134 Occ=0.000000D+00 E= 6.828750D-01 MO Center= -9.0D-02, -4.3D-02, 2.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -24.141834 6 C s 95 23.760911 4 C s 14 13.725069 1 O s 311 -13.504969 12 O s 68 -13.134948 3 O s 284 12.609232 11 O s 340 11.815605 13 C py 42 -11.245481 2 N px 258 9.404410 10 N px 178 -8.957642 7 C py Vector 135 Occ=0.000000D+00 E= 6.874638D-01 MO Center= 5.3D-01, -6.4D-01, -1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 17.019986 6 C s 95 -15.302944 4 C s 14 14.066040 1 O s 68 -10.761288 3 O s 42 -9.142721 2 N px 43 8.546251 2 N py 178 7.347527 7 C py 232 -6.462221 9 C py 123 -6.324336 5 C px 177 -5.657991 7 C px Vector 136 Occ=0.000000D+00 E= 6.963940D-01 MO Center= 3.2D-01, -5.8D-01, -8.7D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -18.569580 6 C s 95 17.153178 4 C s 97 7.838389 4 C py 14 -7.572141 1 O s 41 5.584386 2 N s 178 -5.412846 7 C py 232 5.381898 9 C py 421 -5.247646 19 H s 123 5.070612 5 C px 177 4.840418 7 C px Vector 137 Occ=0.000000D+00 E= 7.001827D-01 MO Center= 1.1D+00, -5.8D-01, 1.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 9.948931 6 C s 95 -9.188759 4 C s 41 -8.695285 2 N s 97 -6.477807 4 C py 232 -6.472725 9 C py 14 4.475976 1 O s 257 4.435418 10 N s 98 -4.227433 4 C pz 311 -3.937992 12 O s 96 -3.752306 4 C px Vector 138 Occ=0.000000D+00 E= 7.114523D-01 MO Center= 3.9D-01, 5.5D-01, 3.6D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 9.312160 6 C s 95 -8.053908 4 C s 41 -7.729787 2 N s 257 -5.519007 10 N s 177 -4.559042 7 C px 97 -4.217736 4 C py 336 -3.998620 13 C py 284 3.248305 11 O s 68 3.182812 3 O s 340 -3.083974 13 C py Vector 139 Occ=0.000000D+00 E= 7.201729D-01 MO Center= 4.5D-01, -6.2D-01, 1.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 6.703012 2 N s 340 -6.646331 13 C py 95 -6.064905 4 C s 14 -5.539720 1 O s 311 4.717609 12 O s 43 -4.558912 2 N py 258 -4.404298 10 N px 97 4.356777 4 C py 177 -3.925708 7 C px 149 3.567607 6 C s Vector 140 Occ=0.000000D+00 E= 7.246726D-01 MO Center= 1.0D+00, 3.5D-01, 4.0D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 231 6.093913 9 C px 118 -5.422844 5 C s 177 -3.819268 7 C px 258 -3.608105 10 N px 150 3.583939 6 C px 145 3.522551 6 C s 147 -3.057336 6 C py 96 3.036889 4 C px 120 -3.003295 5 C py 178 -2.994458 7 C py Vector 141 Occ=0.000000D+00 E= 7.470260D-01 MO Center= 1.9D-01, -1.3D-01, 1.8D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.147769 4 C s 149 -18.651050 6 C s 257 -8.929038 10 N s 340 8.866036 13 C py 177 7.814251 7 C px 284 5.839414 11 O s 178 -5.428768 7 C py 232 4.328941 9 C py 258 4.300393 10 N px 41 -4.137656 2 N s Vector 142 Occ=0.000000D+00 E= 7.528139D-01 MO Center= 1.0D+00, -3.5D-01, 1.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.167073 4 C s 149 -6.488333 6 C s 14 5.659777 1 O s 124 4.203550 5 C py 42 -4.109098 2 N px 172 -4.018037 7 C s 43 3.562687 2 N py 91 3.517229 4 C s 147 3.329458 6 C py 68 -3.144292 3 O s Vector 143 Occ=0.000000D+00 E= 7.602084D-01 MO Center= 9.6D-03, -2.3D-02, 4.1D-03, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.901590 4 C s 149 -12.967282 6 C s 340 9.134467 13 C py 68 -6.090708 3 O s 42 -5.116561 2 N px 14 5.070259 1 O s 177 3.824101 7 C px 231 3.826623 9 C px 150 3.578907 6 C px 339 -3.408262 13 C px Vector 144 Occ=0.000000D+00 E= 7.774833D-01 MO Center= 1.0D-01, -8.5D-02, -2.7D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.656238 4 C s 149 -14.686563 6 C s 284 8.391424 11 O s 177 8.148836 7 C px 41 -7.232257 2 N s 311 -6.852487 12 O s 340 6.504032 13 C py 258 6.308604 10 N px 260 5.399735 10 N pz 150 -4.913274 6 C px Vector 145 Occ=0.000000D+00 E= 7.898534D-01 MO Center= -2.7D-01, -1.8D-01, 1.6D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.985301 6 C s 411 -5.882085 18 H s 95 -5.729144 4 C s 233 -4.623836 9 C pz 97 4.482962 4 C py 177 -4.371035 7 C px 232 -3.972383 9 C py 339 -3.942619 13 C px 41 3.842903 2 N s 340 -3.844808 13 C py Vector 146 Occ=0.000000D+00 E= 7.977554D-01 MO Center= -1.2D-01, 1.8D-01, -1.6D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.728096 10 N s 149 -4.409379 6 C s 233 4.335285 9 C pz 260 -4.007834 10 N pz 259 -3.720263 10 N py 338 -3.449042 13 C s 228 -3.326108 9 C py 284 -3.316420 11 O s 95 3.172791 4 C s 341 -3.171961 13 C pz Vector 147 Occ=0.000000D+00 E= 8.049250D-01 MO Center= 5.6D-01, -6.3D-01, 2.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.145744 10 N s 41 5.476963 2 N s 227 4.491633 9 C px 232 -3.279230 9 C py 93 2.849257 4 C py 172 -2.763052 7 C s 411 -2.773492 18 H s 173 2.704449 7 C px 233 -2.635279 9 C pz 68 -2.614683 3 O s Vector 148 Occ=0.000000D+00 E= 8.101303D-01 MO Center= 8.8D-01, -8.1D-01, -8.1D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.041836 2 N s 97 6.661798 4 C py 340 -5.417781 13 C py 124 -5.362156 5 C py 381 -3.966282 15 H s 14 -3.906278 1 O s 150 -3.504952 6 C px 123 3.476277 5 C px 232 3.446113 9 C py 119 3.375155 5 C px Vector 149 Occ=0.000000D+00 E= 8.277773D-01 MO Center= 5.8D-01, -5.4D-01, 1.1D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -6.061610 10 N s 124 5.892930 5 C py 381 4.784969 15 H s 120 4.114287 5 C py 41 -3.394648 2 N s 365 3.347855 14 O s 382 3.231089 15 H s 123 -3.081944 5 C px 226 -3.061042 9 C s 339 -2.864061 13 C px Vector 150 Occ=0.000000D+00 E= 8.311167D-01 MO Center= -9.8D-02, -9.1D-02, -4.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.744279 13 C s 257 3.494133 10 N s 227 3.057776 9 C px 172 -2.454450 7 C s 150 -2.289947 6 C px 120 -2.073556 5 C py 381 -1.932078 15 H s 253 1.901447 10 N s 173 1.888257 7 C px 411 -1.896037 18 H s Vector 151 Occ=0.000000D+00 E= 8.458263D-01 MO Center= 8.5D-01, -4.0D-01, -5.9D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 9.485673 6 C px 95 8.438864 4 C s 149 -6.610447 6 C s 145 -5.407250 6 C s 146 5.117805 6 C px 392 -5.034460 16 H s 123 -4.992260 5 C px 42 -4.931904 2 N px 93 -4.728719 4 C py 41 -4.600751 2 N s Vector 152 Occ=0.000000D+00 E= 8.556001D-01 MO Center= 1.7D+00, 4.3D-01, 5.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 10.322862 6 C px 95 8.789797 4 C s 231 8.363153 9 C px 149 -7.185258 6 C s 392 -4.602431 16 H s 391 -4.376466 16 H s 145 3.935687 6 C s 258 -3.655960 10 N px 96 3.547896 4 C px 118 3.387955 5 C s Vector 153 Occ=0.000000D+00 E= 8.766324D-01 MO Center= 1.2D+00, 7.3D-01, 7.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.802317 10 N s 95 -4.671151 4 C s 150 -3.736848 6 C px 149 3.491854 6 C s 97 -3.248662 4 C py 145 -3.133495 6 C s 124 2.958890 5 C py 259 -2.844216 10 N py 258 2.658085 10 N px 228 -2.449688 9 C py Vector 154 Occ=0.000000D+00 E= 8.864063D-01 MO Center= 5.8D-01, 2.1D-01, 7.8D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 -4.922955 9 C px 41 4.858275 2 N s 145 4.873248 6 C s 173 -4.518108 7 C px 365 -4.403192 14 O s 229 -3.321586 9 C pz 68 -2.969725 3 O s 336 -2.753117 13 C py 95 2.630897 4 C s 421 2.226339 19 H s Vector 155 Occ=0.000000D+00 E= 9.000504D-01 MO Center= 1.4D+00, -7.9D-01, 2.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.608031 6 C s 119 -5.393619 5 C px 147 -5.129505 6 C py 124 -4.001119 5 C py 284 -3.321782 11 O s 150 3.243802 6 C px 92 -3.155575 4 C px 118 -2.916675 5 C s 258 -2.859803 10 N px 391 -2.770757 16 H s Vector 156 Occ=0.000000D+00 E= 9.073175D-01 MO Center= 9.6D-01, -3.4D-01, 8.8D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.722666 6 C s 95 -9.938571 4 C s 227 -8.251589 9 C px 118 7.591258 5 C s 257 -7.191124 10 N s 173 -6.455569 7 C px 177 -6.422910 7 C px 147 5.667560 6 C py 91 -5.222561 4 C s 203 4.813680 8 O s Vector 157 Occ=0.000000D+00 E= 9.298814D-01 MO Center= 8.0D-01, 7.1D-01, 4.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.961427 10 N s 226 -7.591620 9 C s 95 -6.520318 4 C s 232 -6.469031 9 C py 311 -4.393790 12 O s 149 4.317086 6 C s 233 -2.745707 9 C pz 97 -2.703265 4 C py 145 2.413718 6 C s 178 2.397538 7 C py Vector 158 Occ=0.000000D+00 E= 9.352513D-01 MO Center= 1.1D+00, -4.1D-01, 7.4D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -17.123494 6 C s 95 16.108097 4 C s 118 10.790631 5 C s 150 7.156256 6 C px 231 7.086091 9 C px 257 6.982024 10 N s 92 -6.485983 4 C px 172 -5.969922 7 C s 226 -5.049622 9 C s 334 -4.680027 13 C s Vector 159 Occ=0.000000D+00 E= 9.464125D-01 MO Center= -1.1D-01, -3.7D-01, -5.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.599010 4 C s 149 -13.512433 6 C s 41 -10.407568 2 N s 118 7.722447 5 C s 92 -7.407640 4 C px 91 6.259590 4 C s 336 5.323306 13 C py 145 -5.141169 6 C s 43 -4.756467 2 N py 178 -4.366766 7 C py Vector 160 Occ=0.000000D+00 E= 9.671514D-01 MO Center= 9.2D-01, 2.0D-01, 4.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.222680 4 C s 149 -7.464281 6 C s 91 6.582699 4 C s 172 5.973940 7 C s 41 -5.784776 2 N s 177 5.335952 7 C px 203 -5.266984 8 O s 228 -3.611823 9 C py 119 2.925841 5 C px 226 -2.849983 9 C s Vector 161 Occ=0.000000D+00 E= 9.739094D-01 MO Center= 3.3D-01, -1.2D+00, -3.0D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 9.519407 2 N s 91 -8.896019 4 C s 93 7.113359 4 C py 119 -5.130051 5 C px 334 -4.447912 13 C s 92 -4.293802 4 C px 97 4.241124 4 C py 118 4.058790 5 C s 258 -3.336691 10 N px 340 -3.187189 13 C py Vector 162 Occ=0.000000D+00 E= 9.838008D-01 MO Center= 3.7D-01, 1.1D-01, 1.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 12.818589 9 C s 95 8.054234 4 C s 149 -6.919134 6 C s 173 5.876207 7 C px 172 -5.605185 7 C s 91 5.008110 4 C s 232 4.690878 9 C py 257 -4.702241 10 N s 93 4.426019 4 C py 178 -3.891603 7 C py Vector 163 Occ=0.000000D+00 E= 9.921528D-01 MO Center= 1.3D+00, 9.1D-02, 2.7D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 173 -10.129697 7 C px 95 9.382044 4 C s 149 -8.165077 6 C s 91 7.307289 4 C s 147 7.302396 6 C py 203 6.507476 8 O s 172 -6.214769 7 C s 145 6.069022 6 C s 119 5.910273 5 C px 93 -5.414305 4 C py Vector 164 Occ=0.000000D+00 E= 1.005363D+00 MO Center= 4.9D-02, 7.1D-01, 2.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.969193 6 C s 228 -7.698180 9 C py 118 -7.201302 5 C s 174 6.198083 7 C py 149 5.237695 6 C s 95 -5.174020 4 C s 334 -5.030699 13 C s 92 4.176952 4 C px 229 -3.384385 9 C pz 203 -3.288123 8 O s Vector 165 Occ=0.000000D+00 E= 1.013406D+00 MO Center= 7.0D-02, -1.5D-01, -3.0D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.727707 13 C s 118 -5.011853 5 C s 232 4.768787 9 C py 257 -4.497390 10 N s 92 4.448151 4 C px 93 -4.035216 4 C py 41 -3.603901 2 N s 336 -3.192283 13 C py 339 -3.089721 13 C px 340 -3.089232 13 C py Vector 166 Occ=0.000000D+00 E= 1.019504D+00 MO Center= -1.6D-01, -8.0D-01, -3.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -19.092881 6 C s 95 18.348450 4 C s 177 6.146831 7 C px 41 -5.618238 2 N s 91 5.299685 4 C s 178 -5.237605 7 C py 231 5.050590 9 C px 123 4.049937 5 C px 93 -3.990829 4 C py 118 3.722784 5 C s Vector 167 Occ=0.000000D+00 E= 1.027048D+00 MO Center= -6.7D-01, -2.6D-01, 3.3D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -15.797456 6 C s 95 14.519929 4 C s 231 5.901332 9 C px 232 4.588925 9 C py 177 4.219596 7 C px 178 -4.024368 7 C py 98 3.514322 4 C pz 97 3.170379 4 C py 150 3.046629 6 C px 257 2.921196 10 N s Vector 168 Occ=0.000000D+00 E= 1.030128D+00 MO Center= 1.2D-01, 9.3D-01, 1.5D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 13.740826 6 C s 95 -11.004257 4 C s 257 -7.765957 10 N s 177 -6.453719 7 C px 203 5.713947 8 O s 174 -5.494153 7 C py 340 -4.707987 13 C py 226 4.026891 9 C s 231 -3.632008 9 C px 233 -3.397927 9 C pz Vector 169 Occ=0.000000D+00 E= 1.054131D+00 MO Center= 1.3D-01, 6.0D-01, 4.7D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.533835 7 C s 203 -7.027414 8 O s 174 5.818614 7 C py 227 -4.379307 9 C px 95 4.137652 4 C s 229 -2.852889 9 C pz 149 -2.556624 6 C s 175 2.423484 7 C pz 228 -2.307585 9 C py 199 -2.062744 8 O s Vector 170 Occ=0.000000D+00 E= 1.069718D+00 MO Center= -2.3D-01, -1.0D+00, -1.8D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.094370 2 N s 226 7.443516 9 C s 172 -5.890637 7 C s 95 -5.476842 4 C s 149 5.350132 6 C s 68 -4.255277 3 O s 173 3.393149 7 C px 340 3.211572 13 C py 145 3.143381 6 C s 39 -2.684258 2 N py Vector 171 Occ=0.000000D+00 E= 1.090393D+00 MO Center= 2.0D-01, 8.9D-01, 3.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.427942 10 N s 226 6.431304 9 C s 365 -3.749066 14 O s 95 -3.710145 4 C s 334 -3.334636 13 C s 149 3.125661 6 C s 311 -3.035026 12 O s 145 2.802029 6 C s 228 -2.753016 9 C py 337 -2.609544 13 C pz Vector 172 Occ=0.000000D+00 E= 1.096721D+00 MO Center= 5.2D-01, -4.5D-01, 7.1D-03, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.292115 4 C s 149 -11.652592 6 C s 91 -8.719944 4 C s 334 8.093897 13 C s 41 -7.471420 2 N s 178 -5.321072 7 C py 93 -4.095723 4 C py 120 4.086526 5 C py 231 4.059626 9 C px 232 3.868851 9 C py Vector 173 Occ=0.000000D+00 E= 1.114815D+00 MO Center= 5.8D-01, 7.4D-01, 3.6D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.338346 6 C s 118 -7.756256 5 C s 257 6.610926 10 N s 174 6.516110 7 C py 173 -5.834437 7 C px 91 5.531240 4 C s 227 -4.507936 9 C px 284 -4.283201 11 O s 334 -4.211815 13 C s 340 -4.158585 13 C py Vector 174 Occ=0.000000D+00 E= 1.127174D+00 MO Center= 4.4D-01, -1.7D-01, 1.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.069564 5 C s 91 -6.833252 4 C s 149 -6.197073 6 C s 95 6.041454 4 C s 145 -4.657866 6 C s 119 -4.159107 5 C px 92 -3.836853 4 C px 146 3.388974 6 C px 340 3.064563 13 C py 172 2.938806 7 C s Vector 175 Occ=0.000000D+00 E= 1.139741D+00 MO Center= 7.4D-01, -2.9D-01, 4.1D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 12.867478 6 C s 172 -12.305268 7 C s 226 9.949490 9 C s 91 8.348204 4 C s 118 -8.083820 5 C s 146 -7.566435 6 C px 95 7.499738 4 C s 149 -6.994516 6 C s 334 -7.009017 13 C s 174 6.810872 7 C py Vector 176 Occ=0.000000D+00 E= 1.155637D+00 MO Center= 2.5D-01, 6.6D-01, 1.3D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -15.636767 6 C s 95 15.326066 4 C s 172 -12.383480 7 C s 226 10.062545 9 C s 178 -6.077078 7 C py 91 5.963866 4 C s 173 5.918198 7 C px 227 5.886983 9 C px 118 -5.778501 5 C s 340 5.008067 13 C py Vector 177 Occ=0.000000D+00 E= 1.161594D+00 MO Center= -2.0D-02, -1.2D-01, -1.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 9.454941 13 C s 227 6.658112 9 C px 172 -5.140130 7 C s 118 4.472862 5 C s 174 -4.127524 7 C py 229 3.820305 9 C pz 145 -3.721427 6 C s 173 3.642560 7 C px 91 -3.502108 4 C s 336 3.166137 13 C py Vector 178 Occ=0.000000D+00 E= 1.191626D+00 MO Center= -2.8D-01, 4.3D-01, -3.1D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 13.030722 9 C s 172 -10.238905 7 C s 334 -5.486483 13 C s 95 -5.105349 4 C s 91 4.795918 4 C s 173 4.561046 7 C px 335 -4.419750 13 C px 227 4.266887 9 C px 149 3.837041 6 C s 118 -2.989088 5 C s Vector 179 Occ=0.000000D+00 E= 1.204432D+00 MO Center= -3.5D-02, -2.7D-01, -1.1D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.826785 6 C s 172 -3.787718 7 C s 311 -3.785471 12 O s 149 -3.242827 6 C s 95 3.189066 4 C s 91 3.172761 4 C s 336 3.011464 13 C py 257 2.974355 10 N s 334 -2.790558 13 C s 226 2.710989 9 C s Vector 180 Occ=0.000000D+00 E= 1.213329D+00 MO Center= 7.3D-02, 5.2D-02, -6.8D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 12.372867 5 C s 145 -12.343907 6 C s 120 5.045278 5 C py 146 4.572230 6 C px 92 -4.089696 4 C px 41 -3.591039 2 N s 174 -3.503769 7 C py 336 3.354938 13 C py 91 -3.236486 4 C s 253 2.913973 10 N s Vector 181 Occ=0.000000D+00 E= 1.224230D+00 MO Center= -4.9D-01, 6.4D-02, 5.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.280022 4 C s 118 -5.572756 5 C s 95 -4.689431 4 C s 149 4.337202 6 C s 253 3.934124 10 N s 311 -3.809313 12 O s 41 3.227763 2 N s 178 3.084628 7 C py 231 -2.768384 9 C px 37 -2.685854 2 N s Vector 182 Occ=0.000000D+00 E= 1.226002D+00 MO Center= -1.9D-01, -1.2D+00, -2.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -16.667215 6 C s 95 16.126102 4 C s 118 8.200923 5 C s 91 -7.175883 4 C s 145 -7.047476 6 C s 41 -6.016252 2 N s 177 5.551476 7 C px 37 -4.942412 2 N s 226 4.834519 9 C s 120 4.589336 5 C py Vector 183 Occ=0.000000D+00 E= 1.235806D+00 MO Center= -2.3D-01, 3.6D-01, 2.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.716133 7 C s 95 -5.110529 4 C s 149 4.950003 6 C s 334 -4.085591 13 C s 145 -3.713303 6 C s 118 3.683846 5 C s 226 -3.102966 9 C s 340 -2.830736 13 C py 311 2.551283 12 O s 365 2.272083 14 O s Vector 184 Occ=0.000000D+00 E= 1.241977D+00 MO Center= 3.4D-01, 5.6D-01, 4.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 3.812830 12 O s 91 3.756447 4 C s 334 -3.627620 13 C s 149 -2.861935 6 C s 95 2.842569 4 C s 93 2.711370 4 C py 14 2.663031 1 O s 227 2.625151 9 C px 41 -2.562166 2 N s 203 -2.538019 8 O s Vector 185 Occ=0.000000D+00 E= 1.253475D+00 MO Center= 8.2D-01, 8.6D-01, 5.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -14.669929 6 C s 95 13.919961 4 C s 172 -9.667856 7 C s 178 -8.481831 7 C py 232 7.455209 9 C py 145 5.092576 6 C s 257 -4.658121 10 N s 203 4.505478 8 O s 231 3.787714 9 C px 365 3.722074 14 O s Vector 186 Occ=0.000000D+00 E= 1.254940D+00 MO Center= -4.1D-01, -1.2D+00, -2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -9.900526 5 C s 145 9.856164 6 C s 91 9.234280 4 C s 149 -6.708150 6 C s 334 -5.883807 13 C s 95 5.578957 4 C s 37 -4.196154 2 N s 146 -3.793776 6 C px 172 -3.585621 7 C s 174 3.572871 7 C py Vector 187 Occ=0.000000D+00 E= 1.256856D+00 MO Center= -2.7D-01, -1.1D+00, -3.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.828807 5 C s 91 -8.528614 4 C s 145 -6.382026 6 C s 92 -3.647209 4 C px 340 -3.232654 13 C py 119 -3.101892 5 C px 93 -3.043700 4 C py 146 3.041632 6 C px 120 2.912138 5 C py 68 -2.754579 3 O s Vector 188 Occ=0.000000D+00 E= 1.264886D+00 MO Center= -3.2D-01, -5.1D-01, -4.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 6.020771 9 C s 149 -5.221857 6 C s 173 4.918554 7 C px 95 4.448023 4 C s 227 4.307687 9 C px 177 3.916884 7 C px 92 -3.390449 4 C px 172 -3.388693 7 C s 257 3.284447 10 N s 203 -3.090612 8 O s Vector 189 Occ=0.000000D+00 E= 1.276787D+00 MO Center= 4.2D-01, 3.7D-01, 1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.783502 6 C s 149 -7.421648 6 C s 95 6.735462 4 C s 118 -4.780219 5 C s 119 -4.606895 5 C px 203 -4.105491 8 O s 174 4.041058 7 C py 68 3.873063 3 O s 120 -3.746894 5 C py 146 -3.681663 6 C px Vector 190 Occ=0.000000D+00 E= 1.279408D+00 MO Center= 9.1D-01, 6.1D-01, 5.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -14.445477 6 C s 95 13.141824 4 C s 231 6.052144 9 C px 145 -5.566836 6 C s 14 5.199629 1 O s 178 -4.825714 7 C py 233 4.576375 9 C pz 91 4.494245 4 C s 179 -4.314085 7 C pz 365 3.779113 14 O s Vector 191 Occ=0.000000D+00 E= 1.287737D+00 MO Center= -2.2D-01, -3.8D-02, -1.4D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 17.605220 4 C s 149 -17.120541 6 C s 145 8.733910 6 C s 340 6.227001 13 C py 178 -5.663544 7 C py 284 5.125047 11 O s 257 -4.931504 10 N s 91 -4.679767 4 C s 177 4.387100 7 C px 231 4.164120 9 C px Vector 192 Occ=0.000000D+00 E= 1.306478D+00 MO Center= -4.9D-01, 1.0D-01, -1.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -13.409752 6 C s 95 12.729673 4 C s 226 -7.131536 9 C s 172 6.696516 7 C s 173 -5.148632 7 C px 284 -4.862824 11 O s 231 4.664838 9 C px 340 4.466479 13 C py 227 -4.272875 9 C px 93 4.024091 4 C py Vector 193 Occ=0.000000D+00 E= 1.312628D+00 MO Center= -5.0D-01, -1.6D-01, 1.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.121979 6 C s 118 -8.415381 5 C s 172 -7.769137 7 C s 257 6.404944 10 N s 120 -4.987110 5 C py 146 -4.576607 6 C px 95 -4.193545 4 C s 91 4.035461 4 C s 232 -3.584466 9 C py 149 3.488557 6 C s Vector 194 Occ=0.000000D+00 E= 1.313156D+00 MO Center= -3.2D-01, -5.0D-01, -3.0D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.636574 4 C s 149 -9.552760 6 C s 172 8.491254 7 C s 118 8.358829 5 C s 226 -8.167278 9 C s 227 -6.049968 9 C px 173 -5.990998 7 C px 68 -5.576808 3 O s 91 -5.492896 4 C s 253 4.148072 10 N s Vector 195 Occ=0.000000D+00 E= 1.327936D+00 MO Center= 8.4D-03, 8.2D-01, 5.8D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -9.390358 12 O s 284 8.631001 11 O s 334 -7.672932 13 C s 365 6.524231 14 O s 258 5.694210 10 N px 172 5.589795 7 C s 254 4.697977 10 N px 256 4.390756 10 N pz 260 4.333171 10 N pz 307 -3.893967 12 O s Vector 196 Occ=0.000000D+00 E= 1.330424D+00 MO Center= -1.3D-01, -3.0D-02, -1.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -18.090800 6 C s 95 17.500831 4 C s 257 -6.245572 10 N s 311 5.793855 12 O s 178 -5.741801 7 C py 232 5.294587 9 C py 177 4.661617 7 C px 147 -4.235960 6 C py 227 4.217071 9 C px 97 3.847402 4 C py Vector 197 Occ=0.000000D+00 E= 1.338344D+00 MO Center= -2.8D-01, -4.1D-01, -2.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -8.572617 5 C s 14 8.177994 1 O s 68 -7.455026 3 O s 92 6.439641 4 C px 149 6.373366 6 C s 226 -6.301528 9 C s 42 -6.269929 2 N px 311 -6.121526 12 O s 38 -5.421136 2 N px 227 -5.272351 9 C px Vector 198 Occ=0.000000D+00 E= 1.348147D+00 MO Center= 1.4D-01, 1.9D-01, 3.3D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.209624 13 C s 172 6.064249 7 C s 228 5.096869 9 C py 174 -4.643717 7 C py 41 4.456257 2 N s 118 -4.248591 5 C s 145 -4.168830 6 C s 253 -3.923019 10 N s 92 3.862874 4 C px 97 3.710770 4 C py Vector 199 Occ=0.000000D+00 E= 1.359664D+00 MO Center= -7.9D-01, -1.2D-01, -2.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.546737 4 C s 149 -13.271484 6 C s 232 6.223512 9 C py 14 5.732526 1 O s 178 -5.682230 7 C py 257 -5.641348 10 N s 118 -4.982512 5 C s 41 -4.234730 2 N s 340 4.192516 13 C py 43 3.966844 2 N py Vector 200 Occ=0.000000D+00 E= 1.365008D+00 MO Center= 3.4D-01, -5.5D-01, -8.4D-04, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 14.570119 7 C s 227 -8.906122 9 C px 226 -6.693932 9 C s 95 -6.471000 4 C s 149 6.013479 6 C s 334 -5.863825 13 C s 145 -5.726526 6 C s 173 -5.310491 7 C px 254 3.831271 10 N px 14 -3.588039 1 O s Vector 201 Occ=0.000000D+00 E= 1.385374D+00 MO Center= 3.9D-01, 1.0D-01, 8.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 11.819992 5 C s 145 -9.453866 6 C s 172 7.926283 7 C s 226 -5.450185 9 C s 92 -5.388082 4 C px 14 -4.650208 1 O s 120 4.451742 5 C py 146 4.149030 6 C px 311 -3.838946 12 O s 68 3.607713 3 O s Vector 202 Occ=0.000000D+00 E= 1.395939D+00 MO Center= -6.6D-01, 1.2D-01, -3.9D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 7.956446 9 C px 172 -6.019936 7 C s 149 -5.928932 6 C s 68 -5.467824 3 O s 95 5.156216 4 C s 253 4.948869 10 N s 340 4.927171 13 C py 42 -4.833535 2 N px 41 4.680823 2 N s 284 -4.511776 11 O s Vector 203 Occ=0.000000D+00 E= 1.398972D+00 MO Center= -9.3D-02, -6.1D-01, -1.8D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 14.236028 6 C s 118 -9.600532 5 C s 37 8.383110 2 N s 172 -7.830835 7 C s 93 6.875210 4 C py 120 -6.532782 5 C py 41 6.265998 2 N s 146 -5.419264 6 C px 334 -5.132057 13 C s 91 4.907256 4 C s Vector 204 Occ=0.000000D+00 E= 1.411662D+00 MO Center= 5.4D-01, -1.0D-01, -1.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.488433 4 C s 145 -5.220732 6 C s 118 5.180517 5 C s 334 -4.871473 13 C s 147 4.292145 6 C py 93 4.056789 4 C py 119 3.225153 5 C px 172 -3.208481 7 C s 284 3.188885 11 O s 38 3.086979 2 N px Vector 205 Occ=0.000000D+00 E= 1.417480D+00 MO Center= 1.0D-01, 1.2D-01, 6.7D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -4.551289 13 C s 257 4.344516 10 N s 340 -4.000281 13 C py 365 3.865100 14 O s 41 -3.712716 2 N s 145 -3.477979 6 C s 68 3.119941 3 O s 254 2.845380 10 N px 311 -2.802017 12 O s 172 2.738640 7 C s Vector 206 Occ=0.000000D+00 E= 1.436282D+00 MO Center= 2.2D-01, -1.4D-01, 2.7D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 11.989878 13 C s 226 -7.740871 9 C s 14 5.786079 1 O s 93 -5.209055 4 C py 68 -4.778343 3 O s 42 -4.559341 2 N px 91 -4.241094 4 C s 43 3.586480 2 N py 335 3.598616 13 C px 173 -3.113402 7 C px Vector 207 Occ=0.000000D+00 E= 1.446199D+00 MO Center= 1.6D-01, 1.2D+00, 4.4D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 -6.766820 9 C py 91 6.429043 4 C s 334 -5.827562 13 C s 14 5.762165 1 O s 311 -5.685219 12 O s 119 5.614910 5 C px 147 5.364739 6 C py 340 5.370886 13 C py 253 5.108981 10 N s 174 4.953174 7 C py Vector 208 Occ=0.000000D+00 E= 1.464794D+00 MO Center= 5.8D-02, -7.4D-01, -3.0D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.862328 5 C s 226 -5.040277 9 C s 92 -4.485864 4 C px 42 3.646806 2 N px 147 3.634951 6 C py 41 -3.504792 2 N s 120 3.368065 5 C py 173 -3.340656 7 C px 257 3.246619 10 N s 68 3.091891 3 O s Vector 209 Occ=0.000000D+00 E= 1.479497D+00 MO Center= 2.6D-01, -3.6D-01, 5.1D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.108283 3 O s 91 7.259896 4 C s 42 5.954075 2 N px 172 -5.911771 7 C s 14 -4.624991 1 O s 336 4.515249 13 C py 284 -4.018148 11 O s 145 3.882607 6 C s 334 -3.600501 13 C s 147 3.485228 6 C py Vector 210 Occ=0.000000D+00 E= 1.488422D+00 MO Center= 9.6D-01, -1.6D-01, 2.5D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 119 14.371553 5 C px 91 14.114115 4 C s 92 12.909967 4 C px 147 12.725338 6 C py 172 -10.491893 7 C s 95 9.909066 4 C s 118 -9.574403 5 C s 149 -8.947075 6 C s 173 -8.665021 7 C px 174 8.410702 7 C py Vector 211 Occ=0.000000D+00 E= 1.501188D+00 MO Center= 3.7D-01, -5.2D-01, -3.6D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.405128 13 C s 145 -7.207904 6 C s 149 5.655211 6 C s 95 -5.207334 4 C s 337 3.910719 13 C pz 92 3.769636 4 C px 227 3.134025 9 C px 93 -3.032855 4 C py 228 2.813959 9 C py 120 2.797404 5 C py Vector 212 Occ=0.000000D+00 E= 1.504838D+00 MO Center= 3.8D-01, -7.8D-01, -4.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 18.974024 13 C s 93 -10.575048 4 C py 95 9.509137 4 C s 149 -9.455867 6 C s 91 -8.424841 4 C s 92 6.858230 4 C px 145 -5.191305 6 C s 120 5.155001 5 C py 172 -5.045020 7 C s 336 -4.716802 13 C py Vector 213 Occ=0.000000D+00 E= 1.520810D+00 MO Center= 1.2D-01, -1.6D-01, 1.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 15.412686 9 C s 173 10.686521 7 C px 118 -10.186871 5 C s 172 -9.597495 7 C s 227 7.478293 9 C px 95 6.584106 4 C s 147 -5.557808 6 C py 92 5.082651 4 C px 149 -5.015228 6 C s 334 4.595618 13 C s Vector 214 Occ=0.000000D+00 E= 1.526540D+00 MO Center= 1.0D-01, -1.5D-01, -4.2D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 11.023287 9 C s 41 7.501793 2 N s 284 6.603935 11 O s 68 -6.065747 3 O s 334 -5.957159 13 C s 336 -5.491406 13 C py 91 -5.106544 4 C s 337 -4.686270 13 C pz 257 -4.193751 10 N s 258 3.987346 10 N px Vector 215 Occ=0.000000D+00 E= 1.543307D+00 MO Center= 4.6D-01, -4.7D-01, -2.8D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 -8.960143 7 C s 91 8.539944 4 C s 118 -7.685267 5 C s 119 5.623602 5 C px 227 5.354197 9 C px 145 4.224001 6 C s 146 -3.705449 6 C px 124 -3.608526 5 C py 334 3.621663 13 C s 92 3.411672 4 C px Vector 216 Occ=0.000000D+00 E= 1.546800D+00 MO Center= -1.0D-01, 4.1D-01, -8.0D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -10.672464 6 C s 95 9.706118 4 C s 145 7.399454 6 C s 334 -6.595428 13 C s 231 4.205779 9 C px 91 3.908028 4 C s 421 -3.550797 19 H s 365 3.514803 14 O s 227 -3.250622 9 C px 174 3.043408 7 C py Vector 217 Occ=0.000000D+00 E= 1.554107D+00 MO Center= 2.4D-01, -9.0D-02, 2.2D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 12.934575 13 C s 226 -9.793322 9 C s 93 -7.192193 4 C py 95 5.333354 4 C s 147 5.297070 6 C py 149 -5.313086 6 C s 337 5.243962 13 C pz 335 5.027122 13 C px 119 4.521554 5 C px 173 -4.410369 7 C px Vector 218 Occ=0.000000D+00 E= 1.573686D+00 MO Center= 2.0D-02, -2.9D-01, -1.0D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 9.755657 9 C s 172 -8.110914 7 C s 118 -7.885860 5 C s 173 6.981133 7 C px 227 6.285631 9 C px 149 5.520394 6 C s 95 -5.350327 4 C s 257 4.052686 10 N s 147 -3.038849 6 C py 92 2.843915 4 C px Vector 219 Occ=0.000000D+00 E= 1.594324D+00 MO Center= 9.7D-01, 3.9D-02, 3.4D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 8.878676 4 C s 118 -7.366620 5 C s 150 -5.252675 6 C px 227 4.979556 9 C px 334 4.564575 13 C s 172 -4.401321 7 C s 95 -4.284558 4 C s 119 4.213789 5 C px 336 3.863785 13 C py 257 3.768595 10 N s Vector 220 Occ=0.000000D+00 E= 1.608649D+00 MO Center= -4.1D-01, 9.1D-01, -1.8D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.802865 13 C s 145 -7.597096 6 C s 91 -7.112865 4 C s 284 -5.549867 11 O s 118 5.401284 5 C s 227 4.734123 9 C px 173 4.212786 7 C px 257 3.961139 10 N s 174 -3.782896 7 C py 119 -3.266884 5 C px Vector 221 Occ=0.000000D+00 E= 1.615161D+00 MO Center= 8.2D-01, 5.6D-01, 4.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 11.324452 4 C s 227 7.661772 9 C px 172 -7.277257 7 C s 336 7.125790 13 C py 41 -4.950561 2 N s 95 4.913590 4 C s 149 -4.419815 6 C s 401 -3.839518 17 H s 118 -3.526312 5 C s 37 -3.262794 2 N s Vector 222 Occ=0.000000D+00 E= 1.633200D+00 MO Center= 1.4D-01, -2.3D-01, 7.1D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.303057 7 C s 226 -8.048505 9 C s 334 6.607217 13 C s 118 4.276736 5 C s 149 4.243344 6 C s 411 -3.784651 18 H s 146 3.505961 6 C px 145 -3.218402 6 C s 173 -3.166228 7 C px 391 -2.729999 16 H s Vector 223 Occ=0.000000D+00 E= 1.649633D+00 MO Center= 2.7D-01, -1.8D-01, -1.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.489282 6 C s 284 4.294418 11 O s 68 3.933670 3 O s 150 -3.692042 6 C px 258 3.651662 10 N px 334 -3.603132 13 C s 42 3.256061 2 N px 257 -3.212767 10 N s 177 3.125370 7 C px 365 -2.901619 14 O s Vector 224 Occ=0.000000D+00 E= 1.679524D+00 MO Center= 2.1D-01, -5.4D-01, -2.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.393170 6 C s 95 -4.794841 4 C s 365 -3.644590 14 O s 91 -3.389257 4 C s 177 -3.192355 7 C px 226 3.051579 9 C s 150 2.639912 6 C px 391 -2.517474 16 H s 336 -2.489682 13 C py 257 -2.164704 10 N s Vector 225 Occ=0.000000D+00 E= 1.702532D+00 MO Center= -6.9D-03, 1.6D-01, -1.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.516918 4 C s 226 3.186150 9 C s 361 -3.176379 14 O s 334 -2.963787 13 C s 149 -2.259155 6 C s 124 -1.773642 5 C py 95 1.672244 4 C s 232 1.621895 9 C py 255 1.626395 10 N py 381 -1.620382 15 H s Vector 226 Occ=0.000000D+00 E= 1.714416D+00 MO Center= -2.2D-01, -1.2D+00, -3.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.715523 7 C s 226 -4.607810 9 C s 68 -3.382269 3 O s 381 2.716495 15 H s 124 2.647665 5 C py 123 -2.620604 5 C px 118 -2.393452 5 C s 42 -2.310621 2 N px 14 2.131588 1 O s 340 2.140255 13 C py Vector 227 Occ=0.000000D+00 E= 1.730009D+00 MO Center= 5.5D-01, 1.4D+00, 6.5D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 10.794931 10 N s 91 8.042380 4 C s 172 -6.756729 7 C s 336 5.231076 13 C py 232 -5.137892 9 C py 253 5.016843 10 N s 311 -4.175011 12 O s 145 3.922481 6 C s 334 -3.830131 13 C s 228 -3.713364 9 C py Vector 228 Occ=0.000000D+00 E= 1.739909D+00 MO Center= -6.0D-01, 3.6D-02, -1.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.484090 6 C s 95 -5.253358 4 C s 411 -4.456723 18 H s 91 3.787103 4 C s 145 3.482058 6 C s 335 -3.493992 13 C px 410 -3.450358 18 H s 150 -3.066745 6 C px 231 -2.975787 9 C px 233 -2.751414 9 C pz Vector 229 Occ=0.000000D+00 E= 1.753926D+00 MO Center= 1.4D-01, -3.5D-01, 1.1D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.310000 6 C s 68 3.955084 3 O s 257 3.871201 10 N s 226 -3.540684 9 C s 95 3.496067 4 C s 120 3.049092 5 C py 311 -2.968728 12 O s 124 2.907935 5 C py 380 2.856929 15 H s 381 2.795838 15 H s Vector 230 Occ=0.000000D+00 E= 1.783454D+00 MO Center= -2.9D-01, 2.3D-01, 3.6D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.239538 4 C s 149 -4.225993 6 C s 118 4.060295 5 C s 257 -3.880202 10 N s 37 -3.340793 2 N s 92 -2.248827 4 C px 232 2.231109 9 C py 311 2.158175 12 O s 421 -1.854398 19 H s 336 1.782182 13 C py Vector 231 Occ=0.000000D+00 E= 1.795633D+00 MO Center= -1.9D-01, -1.1D+00, -3.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.471951 2 N s 93 4.729045 4 C py 284 4.575032 11 O s 334 -4.199581 13 C s 41 3.751338 2 N s 257 -3.300665 10 N s 92 3.267411 4 C px 97 2.782278 4 C py 172 2.583751 7 C s 14 -2.555747 1 O s Vector 232 Occ=0.000000D+00 E= 1.809510D+00 MO Center= -5.6D-02, 6.6D-01, 3.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.417354 13 C s 257 -9.271139 10 N s 91 -9.223704 4 C s 226 -8.045571 9 C s 95 7.577125 4 C s 311 7.540947 12 O s 41 -6.904930 2 N s 149 -6.351056 6 C s 118 5.689408 5 C s 150 5.051985 6 C px Vector 233 Occ=0.000000D+00 E= 1.816275D+00 MO Center= -1.4D-01, -3.1D-01, -1.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 11.556497 9 C s 172 -9.311772 7 C s 41 6.406327 2 N s 95 -4.270523 4 C s 149 4.042676 6 C s 91 -3.660305 4 C s 173 3.668415 7 C px 227 3.479057 9 C px 253 -2.999302 10 N s 257 -2.997029 10 N s Vector 234 Occ=0.000000D+00 E= 1.830931D+00 MO Center= -7.0D-01, -1.7D+00, -4.9D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 15.883369 2 N s 226 -9.608856 9 C s 14 -7.312275 1 O s 68 -6.102216 3 O s 95 -6.014618 4 C s 97 5.528590 4 C py 334 5.484602 13 C s 149 5.212518 6 C s 145 -4.610007 6 C s 172 4.399671 7 C s Vector 235 Occ=0.000000D+00 E= 1.839549D+00 MO Center= -2.8D-01, 1.2D+00, 4.2D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 12.919814 4 C s 257 -12.172244 10 N s 118 -8.539098 5 C s 284 7.808642 11 O s 334 -7.121829 13 C s 253 6.744344 10 N s 145 5.836346 6 C s 232 5.631286 9 C py 174 5.250729 7 C py 41 -5.215462 2 N s Vector 236 Occ=0.000000D+00 E= 1.853971D+00 MO Center= 8.4D-01, -4.1D-02, 2.2D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 17.075370 5 C s 145 -14.979554 6 C s 91 -12.716338 4 C s 172 10.368182 7 C s 37 4.081854 2 N s 95 -3.663853 4 C s 199 -3.330509 8 O s 257 -3.205197 10 N s 93 3.126122 4 C py 92 -3.078648 4 C px Vector 237 Occ=0.000000D+00 E= 1.864113D+00 MO Center= -4.0D-01, 2.0D-01, 7.7D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 8.753905 4 C s 257 -8.216058 10 N s 118 -7.694204 5 C s 226 6.898207 9 C s 227 -5.167831 9 C px 14 -4.893626 1 O s 253 -4.662752 10 N s 145 3.991381 6 C s 255 3.660674 10 N py 232 3.525197 9 C py Vector 238 Occ=0.000000D+00 E= 1.880132D+00 MO Center= 1.3D-02, 7.3D-01, 3.2D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 7.180308 12 O s 284 -5.347740 11 O s 41 4.841472 2 N s 227 -4.734263 9 C px 173 -4.202503 7 C px 258 -4.150727 10 N px 336 -3.802975 13 C py 257 -3.676038 10 N s 93 -3.452842 4 C py 260 -3.218229 10 N pz Vector 239 Occ=0.000000D+00 E= 1.886067D+00 MO Center= -9.1D-02, 9.7D-02, -1.4D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.430983 4 C s 149 -4.996319 6 C s 93 3.719042 4 C py 145 3.476002 6 C s 226 3.431829 9 C s 311 -3.388339 12 O s 92 -3.238369 4 C px 91 -3.208643 4 C s 172 -3.192329 7 C s 336 3.073050 13 C py Vector 240 Occ=0.000000D+00 E= 1.923034D+00 MO Center= -4.4D-01, -1.3D+00, -4.2D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.020277 1 O s 68 -7.586009 3 O s 42 -5.712793 2 N px 145 -5.325672 6 C s 43 4.335854 2 N py 228 3.048706 9 C py 253 -2.901371 10 N s 311 2.680035 12 O s 334 2.619620 13 C s 10 -2.505935 1 O s Vector 241 Occ=0.000000D+00 E= 1.940481D+00 MO Center= -3.1D-01, -7.8D-01, -1.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 11.182857 6 C s 68 -8.448516 3 O s 118 -8.409889 5 C s 14 7.259658 1 O s 42 -6.362543 2 N px 257 6.223426 10 N s 91 6.089987 4 C s 334 -6.082523 13 C s 95 5.976045 4 C s 149 -5.840859 6 C s Vector 242 Occ=0.000000D+00 E= 1.956383D+00 MO Center= 2.0D-01, 1.7D-01, 2.3D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 19.647520 6 C s 118 -17.337431 5 C s 334 -9.913773 13 C s 172 -9.608347 7 C s 311 8.999965 12 O s 93 8.314037 4 C py 41 7.706763 2 N s 284 -7.124823 11 O s 120 -7.050051 5 C py 91 6.813624 4 C s Vector 243 Occ=0.000000D+00 E= 1.973323D+00 MO Center= -3.6D-01, 4.6D-01, 1.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 9.766684 7 C s 118 8.860187 5 C s 145 -8.607717 6 C s 226 -7.682482 9 C s 254 4.535089 10 N px 284 -4.407140 11 O s 253 4.181142 10 N s 92 -3.804871 4 C px 93 -3.622914 4 C py 146 3.617611 6 C px Vector 244 Occ=0.000000D+00 E= 1.995640D+00 MO Center= 4.3D-01, 2.0D-01, 1.4D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 8.913970 5 C s 226 4.721973 9 C s 257 -4.490303 10 N s 334 -4.486758 13 C s 92 -3.784611 4 C px 336 3.364441 13 C py 149 3.340278 6 C s 37 3.252352 2 N s 380 -3.223710 15 H s 93 3.021008 4 C py Vector 245 Occ=0.000000D+00 E= 1.998794D+00 MO Center= 7.0D-01, 9.9D-01, 6.1D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.224633 6 C s 334 2.890014 13 C s 227 -2.687703 9 C px 91 -2.671492 4 C s 226 -2.200355 9 C s 257 2.142589 10 N s 255 2.094988 10 N py 173 -1.846458 7 C px 254 -1.738341 10 N px 14 -1.693714 1 O s Vector 246 Occ=0.000000D+00 E= 2.013506D+00 MO Center= -5.0D-01, -4.5D-01, -4.6D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.595058 13 C s 118 -5.482943 5 C s 226 -5.277839 9 C s 228 5.191636 9 C py 229 3.952670 9 C pz 336 3.730373 13 C py 38 -3.545544 2 N px 365 2.914518 14 O s 14 -2.632384 1 O s 254 -2.486342 10 N px Vector 247 Occ=0.000000D+00 E= 2.031071D+00 MO Center= -1.6D-01, -3.8D-01, -2.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 7.962163 5 C s 334 5.408845 13 C s 226 -3.829907 9 C s 227 3.459418 9 C px 41 3.435286 2 N s 14 -3.147057 1 O s 145 -3.058801 6 C s 92 -2.969995 4 C px 172 -2.914972 7 C s 91 -2.852612 4 C s Vector 248 Occ=0.000000D+00 E= 2.060007D+00 MO Center= -2.9D-01, 1.3D+00, 4.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 -9.389931 9 C px 172 9.249103 7 C s 37 4.802910 2 N s 255 4.719284 10 N py 173 -4.613977 7 C px 334 -4.609369 13 C s 256 3.961916 10 N pz 307 -3.858796 12 O s 92 3.512466 4 C px 229 -3.298235 9 C pz Vector 249 Occ=0.000000D+00 E= 2.081160D+00 MO Center= -3.6D-01, -2.3D-01, -5.6D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.640351 6 C s 226 7.508853 9 C s 172 -7.202294 7 C s 228 -5.346251 9 C py 91 -4.948074 4 C s 174 4.535274 7 C py 336 -4.273811 13 C py 334 -3.595343 13 C s 337 -3.286096 13 C pz 92 -3.119355 4 C px Vector 250 Occ=0.000000D+00 E= 2.093939D+00 MO Center= -3.0D-01, -9.3D-01, -2.8D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 12.021906 7 C s 145 -9.563685 6 C s 226 -8.338453 9 C s 336 8.228945 13 C py 93 8.178248 4 C py 92 -7.827265 4 C px 118 7.129899 5 C s 38 6.152259 2 N px 174 -6.151285 7 C py 149 -5.077015 6 C s Vector 251 Occ=0.000000D+00 E= 2.118431D+00 MO Center= -5.9D-02, 8.7D-01, 3.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 -4.264589 13 C py 334 3.911430 13 C s 226 3.790940 9 C s 91 -3.550333 4 C s 253 -3.448370 10 N s 254 -3.138425 10 N px 257 3.126806 10 N s 307 2.764431 12 O s 93 -2.735769 4 C py 335 2.442385 13 C px Vector 252 Occ=0.000000D+00 E= 2.143831D+00 MO Center= 3.4D-01, 1.4D-02, -2.7D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.355049 13 C s 95 4.937205 4 C s 149 -4.796959 6 C s 93 -2.911132 4 C py 118 -2.772981 5 C s 226 -2.605427 9 C s 92 2.046727 4 C px 232 1.961425 9 C py 380 1.895441 15 H s 38 -1.847862 2 N px Vector 253 Occ=0.000000D+00 E= 2.164053D+00 MO Center= 1.0D-01, -1.1D+00, -2.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 9.539048 7 C s 145 -8.333837 6 C s 37 -8.010562 2 N s 118 7.322037 5 C s 227 -5.400612 9 C px 95 -4.259727 4 C s 226 -4.270160 9 C s 146 3.977175 6 C px 149 3.885651 6 C s 120 3.825512 5 C py Vector 254 Occ=0.000000D+00 E= 2.171495D+00 MO Center= 1.5D-01, 7.2D-01, 3.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.144179 7 C s 227 -4.752232 9 C px 334 -4.663489 13 C s 91 3.957651 4 C s 173 -3.251992 7 C px 226 -3.265541 9 C s 37 -2.860045 2 N s 149 2.843688 6 C s 95 -2.631127 4 C s 253 2.158415 10 N s Vector 255 Occ=0.000000D+00 E= 2.184760D+00 MO Center= 6.5D-02, -1.0D+00, -5.7D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 9.016874 4 C px 118 -7.367870 5 C s 39 4.928316 2 N py 37 4.895766 2 N s 119 4.716869 5 C px 334 4.446878 13 C s 336 -3.957489 13 C py 172 -2.749690 7 C s 95 2.497679 4 C s 93 -2.458709 4 C py Vector 256 Occ=0.000000D+00 E= 2.195912D+00 MO Center= -2.0D-02, 1.5D+00, 4.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.420131 9 C s 253 -9.027278 10 N s 334 -8.324656 13 C s 227 -5.210463 9 C px 145 4.315378 6 C s 174 3.306044 7 C py 280 3.283340 11 O s 229 -2.887834 9 C pz 118 -2.626051 5 C s 149 -2.593202 6 C s Vector 257 Occ=0.000000D+00 E= 2.253998D+00 MO Center= -4.7D-01, -5.3D-01, -4.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.706162 4 C s 336 5.074440 13 C py 37 -4.960458 2 N s 172 -3.579159 7 C s 149 3.446592 6 C s 95 -3.264804 4 C s 380 -3.079077 15 H s 390 2.364622 16 H s 227 2.348711 9 C px 131 -2.331420 5 C d -2 Vector 258 Occ=0.000000D+00 E= 2.270958D+00 MO Center= -8.3D-01, -1.9D+00, -6.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.977200 9 C s 91 -2.360691 4 C s 253 -2.191749 10 N s 334 -2.043213 13 C s 149 2.022963 6 C s 95 -1.752958 4 C s 336 -1.492329 13 C py 118 1.422338 5 C s 37 1.134850 2 N s 280 1.012579 11 O s Vector 259 Occ=0.000000D+00 E= 2.311734D+00 MO Center= -3.5D-02, 5.1D-01, 2.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.000886 4 C s 149 -4.930461 6 C s 95 4.550636 4 C s 334 -4.103354 13 C s 172 -3.864542 7 C s 253 3.856838 10 N s 336 3.853559 13 C py 228 -3.673020 9 C py 145 3.615384 6 C s 174 3.075091 7 C py Vector 260 Occ=0.000000D+00 E= 2.342250D+00 MO Center= -4.6D-01, 1.1D+00, -2.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 -1.766847 9 C px 336 1.767575 13 C py 172 1.692145 7 C s 363 -1.623747 14 O py 365 1.530950 14 O s 340 -1.478968 13 C py 145 -1.377506 6 C s 258 -1.380514 10 N px 118 1.368343 5 C s 199 -1.282360 8 O s Vector 261 Occ=0.000000D+00 E= 2.378670D+00 MO Center= -3.5D-01, 7.1D-02, -4.6D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.236565 7 C s 145 -4.711676 6 C s 149 4.120493 6 C s 228 3.544308 9 C py 253 -3.432012 10 N s 95 -3.410336 4 C s 334 3.297682 13 C s 227 -3.198841 9 C px 118 2.609895 5 C s 174 -2.270884 7 C py Vector 262 Occ=0.000000D+00 E= 2.413841D+00 MO Center= -9.0D-01, -2.4D-01, -2.9D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.537406 13 C s 361 -2.735531 14 O s 227 -2.124826 9 C px 172 2.011330 7 C s 91 -1.981897 4 C s 337 -1.938804 13 C pz 118 1.822654 5 C s 149 1.807895 6 C s 226 -1.804955 9 C s 173 -1.773860 7 C px Vector 263 Occ=0.000000D+00 E= 2.445295D+00 MO Center= 7.9D-01, 6.0D-01, 2.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.792548 13 C s 199 9.157188 8 O s 226 -7.464867 9 C s 91 -6.245740 4 C s 400 -6.261322 17 H s 118 5.164701 5 C s 390 -4.411088 16 H s 228 3.818304 9 C py 380 3.472703 15 H s 162 3.239877 6 C d 2 Vector 264 Occ=0.000000D+00 E= 2.487637D+00 MO Center= -4.1D-01, 5.2D-01, 3.1D-03, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.702774 6 C s 95 -2.216282 4 C s 172 2.220481 7 C s 178 1.452604 7 C py 232 -1.390869 9 C py 400 -1.355496 17 H s 226 -1.339134 9 C s 203 -1.100009 8 O s 231 -1.038030 9 C px 337 -1.001050 13 C pz Vector 265 Occ=0.000000D+00 E= 2.517072D+00 MO Center= -1.4D-01, 2.6D-01, -6.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 361 7.271822 14 O s 172 -5.673805 7 C s 149 -5.231712 6 C s 199 5.027796 8 O s 337 4.275755 13 C pz 420 -4.212821 19 H s 95 4.190559 4 C s 178 -2.880128 7 C py 227 2.852338 9 C px 364 2.810815 14 O pz Vector 266 Occ=0.000000D+00 E= 2.545570D+00 MO Center= 1.4D+00, 1.3D+00, 7.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.995827 7 C s 199 -5.820828 8 O s 203 -5.095839 8 O s 95 -4.625611 4 C s 149 4.323131 6 C s 178 3.554220 7 C py 361 3.359074 14 O s 174 3.330589 7 C py 173 3.035752 7 C px 201 2.913989 8 O py Vector 267 Occ=0.000000D+00 E= 2.560499D+00 MO Center= -4.0D-01, 4.2D-01, -9.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -7.957552 6 C s 95 7.717972 4 C s 226 6.447918 9 C s 336 -6.305093 13 C py 420 6.002742 19 H s 172 -4.863140 7 C s 92 4.010728 4 C px 253 -3.760165 10 N s 231 3.683413 9 C px 199 3.657528 8 O s Vector 268 Occ=0.000000D+00 E= 2.592150D+00 MO Center= 5.8D-01, 8.6D-01, 2.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.139406 7 C s 91 -7.040056 4 C s 226 -6.037854 9 C s 334 6.009575 13 C s 199 -4.350539 8 O s 400 4.346524 17 H s 420 3.119622 19 H s 390 -2.696027 16 H s 145 -2.648640 6 C s 361 -2.607457 14 O s Vector 269 Occ=0.000000D+00 E= 2.631415D+00 MO Center= 1.6D+00, 1.1D+00, 7.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.573685 7 C s 95 -3.922087 4 C s 149 3.626373 6 C s 390 -3.554846 16 H s 189 3.243537 7 C d 2 162 3.024084 6 C d 2 226 -3.003766 9 C s 200 -2.870464 8 O px 380 2.497282 15 H s 147 -2.344027 6 C py Vector 270 Occ=0.000000D+00 E= 2.701712D+00 MO Center= -6.0D-01, -1.2D+00, -3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.418303 2 N s 10 -5.277019 1 O s 91 -5.124858 4 C s 334 4.901523 13 C s 118 4.613546 5 C s 253 4.354983 10 N s 280 -3.400127 11 O s 12 -3.069162 1 O py 39 -2.704135 2 N py 119 -2.296412 5 C px Vector 271 Occ=0.000000D+00 E= 2.718932D+00 MO Center= -1.8D-01, 9.4D-01, 6.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 -5.900710 12 O s 253 5.868905 10 N s 10 3.251053 1 O s 173 -2.963653 7 C px 255 2.844079 10 N py 257 -2.726076 10 N s 309 2.542960 12 O py 91 2.402042 4 C s 38 -2.389187 2 N px 227 -2.348269 9 C px Vector 272 Occ=0.000000D+00 E= 2.723102D+00 MO Center= -1.5D+00, -6.5D-01, -4.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 7.606991 2 N s 149 6.151042 6 C s 64 -5.809672 3 O s 95 -5.519082 4 C s 253 -5.370365 10 N s 280 4.891082 11 O s 336 -4.478350 13 C py 65 -3.727226 3 O px 340 -3.111260 13 C py 91 -3.026940 4 C s Vector 273 Occ=0.000000D+00 E= 2.748148D+00 MO Center= -9.7D-01, 9.9D-01, 2.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.671606 4 C s 149 -9.220857 6 C s 172 -5.987252 7 C s 280 -5.880825 11 O s 254 -5.327356 10 N px 307 5.047465 12 O s 118 -4.891919 5 C s 334 4.807233 13 C s 227 4.613543 9 C px 256 -4.024183 10 N pz Vector 274 Occ=0.000000D+00 E= 2.782672D+00 MO Center= -3.3D-01, -1.1D+00, -2.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -7.515413 6 C s 95 7.381139 4 C s 38 -5.463900 2 N px 10 4.738319 1 O s 64 -4.483226 3 O s 39 4.434446 2 N py 14 3.564122 1 O s 92 3.460622 4 C px 231 3.051544 9 C px 178 -2.906873 7 C py Vector 275 Occ=0.000000D+00 E= 2.822514D+00 MO Center= 1.7D-01, 2.6D-01, 2.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.280696 13 C s 95 -6.369103 4 C s 149 5.707706 6 C s 92 4.514000 4 C px 226 -4.371087 9 C s 91 -3.441462 4 C s 39 3.365021 2 N py 93 -3.330589 4 C py 10 3.188418 1 O s 38 -3.156572 2 N px Vector 276 Occ=0.000000D+00 E= 2.850932D+00 MO Center= -5.9D-02, -2.3D-01, 1.3D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.531156 10 N s 41 5.145287 2 N s 149 -4.672192 6 C s 334 3.557864 13 C s 95 2.850570 4 C s 226 -2.454095 9 C s 91 -2.386039 4 C s 390 -2.100840 16 H s 14 -2.089833 1 O s 97 1.906805 4 C py Vector 277 Occ=0.000000D+00 E= 2.867162D+00 MO Center= -5.8D-01, -2.1D-01, 1.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.237318 2 N s 257 -6.652979 10 N s 95 4.134160 4 C s 149 -3.798406 6 C s 68 -3.703456 3 O s 91 -3.659755 4 C s 336 -3.353152 13 C py 284 3.005978 11 O s 226 2.551347 9 C s 340 2.542451 13 C py Vector 278 Occ=0.000000D+00 E= 2.929366D+00 MO Center= 1.6D+00, -3.4D-01, 3.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -3.198260 13 C s 14 3.122088 1 O s 380 -3.037076 15 H s 41 -2.468257 2 N s 145 2.128414 6 C s 172 -2.096159 7 C s 91 2.048373 4 C s 390 -1.872256 16 H s 120 -1.774573 5 C py 93 1.763678 4 C py Vector 279 Occ=0.000000D+00 E= 2.932248D+00 MO Center= 9.4D-01, -4.6D-01, 9.4D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 4.002724 10 N s 41 3.377105 2 N s 95 -2.999832 4 C s 149 2.210176 6 C s 284 -1.834891 11 O s 334 -1.651830 13 C s 340 -1.484044 13 C py 361 1.473251 14 O s 226 -1.441409 9 C s 243 -1.351342 9 C d 2 Vector 280 Occ=0.000000D+00 E= 3.007815D+00 MO Center= 1.1D+00, 1.6D-01, 3.9D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.374443 9 C s 172 -2.059452 7 C s 149 2.025010 6 C s 91 1.985401 4 C s 257 -1.859568 10 N s 41 -1.749604 2 N s 95 -1.555651 4 C s 231 -1.254472 9 C px 284 1.257665 11 O s 171 -1.182686 7 C pz Vector 281 Occ=0.000000D+00 E= 3.009617D+00 MO Center= 6.4D-01, 2.6D-01, -6.7D-03, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -6.597076 6 C s 95 6.524577 4 C s 226 -4.996147 9 C s 340 4.203684 13 C py 334 3.189313 13 C s 173 -3.016988 7 C px 257 3.024020 10 N s 14 2.784217 1 O s 253 2.672212 10 N s 231 2.419080 9 C px Vector 282 Occ=0.000000D+00 E= 3.028308D+00 MO Center= 6.0D-01, 7.3D-02, -7.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.939694 7 C s 334 -5.435634 13 C s 226 -4.125572 9 C s 118 3.375736 5 C s 227 -2.706051 9 C px 92 -2.614380 4 C px 173 -2.487948 7 C px 93 2.449239 4 C py 340 -2.460566 13 C py 95 -2.314467 4 C s Vector 283 Occ=0.000000D+00 E= 3.044351D+00 MO Center= 5.6D-01, -8.7D-03, -1.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.116290 13 C s 145 -5.161878 6 C s 91 -4.850742 4 C s 93 -3.956543 4 C py 120 3.199470 5 C py 118 2.727778 5 C s 174 -1.954905 7 C py 227 1.904229 9 C px 336 -1.901020 13 C py 172 -1.678398 7 C s Vector 284 Occ=0.000000D+00 E= 3.125004D+00 MO Center= 1.5D-01, -3.1D-02, 4.7D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.807321 6 C s 95 2.759398 4 C s 227 1.705206 9 C px 361 1.435242 14 O s 254 -1.177457 10 N px 256 -1.150717 10 N pz 336 1.112692 13 C py 90 -1.045740 4 C pz 311 1.024614 12 O s 225 1.010854 9 C pz Vector 285 Occ=0.000000D+00 E= 3.196914D+00 MO Center= 9.8D-01, -3.3D-01, 1.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.035922 7 C s 334 -3.522532 13 C s 340 2.578123 13 C py 199 -2.403813 8 O s 146 2.309171 6 C px 119 -2.249918 5 C px 232 -2.064589 9 C py 253 2.000297 10 N s 42 -1.828948 2 N px 311 -1.759533 12 O s Vector 286 Occ=0.000000D+00 E= 3.213426D+00 MO Center= 1.4D+00, -6.7D-01, 1.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.670345 6 C s 91 4.435690 4 C s 120 -4.292475 5 C py 118 -4.128419 5 C s 146 -4.032360 6 C px 172 -2.374775 7 C s 257 2.360043 10 N s 336 2.277284 13 C py 93 2.138709 4 C py 104 1.875190 4 C d -2 Vector 287 Occ=0.000000D+00 E= 3.242667D+00 MO Center= 9.7D-01, -1.9D-01, 2.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.038856 4 C s 118 -1.995728 5 C s 145 1.764389 6 C s 257 1.769602 10 N s 334 -1.711505 13 C s 120 -1.560233 5 C py 93 1.438998 4 C py 336 1.396485 13 C py 361 1.310588 14 O s 337 1.278030 13 C pz Vector 288 Occ=0.000000D+00 E= 3.296075D+00 MO Center= 3.7D-01, 8.0D-02, 4.1D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.286229 13 C s 226 -5.095649 9 C s 172 3.990362 7 C s 410 -2.813121 18 H s 228 2.753130 9 C py 149 2.614665 6 C s 95 -2.283436 4 C s 336 2.266805 13 C py 146 2.209870 6 C px 174 -2.040316 7 C py Vector 289 Occ=0.000000D+00 E= 3.356091D+00 MO Center= 5.2D-01, -3.4D-01, 9.2D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.235393 13 C s 410 -2.934383 18 H s 145 -2.452986 6 C s 335 -2.379727 13 C px 226 -2.171751 9 C s 172 2.072656 7 C s 37 -1.263907 2 N s 380 1.243526 15 H s 174 -1.013288 7 C py 118 0.975504 5 C s Vector 290 Occ=0.000000D+00 E= 3.385186D+00 MO Center= 1.0D+00, -4.2D-01, 1.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 3.197616 5 C s 410 -2.811243 18 H s 145 -2.051059 6 C s 146 2.030125 6 C px 91 -2.006471 4 C s 335 -2.014924 13 C px 226 -1.994444 9 C s 172 1.698435 7 C s 334 1.692316 13 C s 120 1.450707 5 C py Vector 291 Occ=0.000000D+00 E= 3.399468D+00 MO Center= 4.2D-01, -4.7D-01, 2.4D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.875141 13 C s 336 4.762848 13 C py 145 -3.904970 6 C s 174 -3.411773 7 C py 228 3.416576 9 C py 227 3.367012 9 C px 410 -3.293628 18 H s 226 -2.964737 9 C s 229 2.917679 9 C pz 41 -2.406066 2 N s Vector 292 Occ=0.000000D+00 E= 3.430069D+00 MO Center= 6.4D-01, -1.3D-01, 1.2D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.321170 4 C s 226 -2.579045 9 C s 37 -2.540238 2 N s 253 2.189139 10 N s 97 -1.098655 4 C py 340 1.062122 13 C py 131 -1.034897 5 C d -2 185 -1.017428 7 C d -2 332 1.016998 13 C py 89 -1.000072 4 C py Vector 293 Occ=0.000000D+00 E= 3.437379D+00 MO Center= 7.8D-01, -2.9D-01, 1.8D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 5.351646 13 C s 149 -3.782169 6 C s 95 3.540938 4 C s 226 -3.556097 9 C s 145 -3.200876 6 C s 93 -2.194605 4 C py 232 1.896476 9 C py 91 -1.862354 4 C s 178 -1.701476 7 C py 162 1.437974 6 C d 2 Vector 294 Occ=0.000000D+00 E= 3.459929D+00 MO Center= 8.3D-01, -2.1D-01, 1.6D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -4.356360 5 C s 91 4.273773 4 C s 92 2.519015 4 C px 119 2.091139 5 C px 390 1.659450 16 H s 172 -1.614630 7 C s 146 -1.567369 6 C px 95 1.301184 4 C s 174 1.212542 7 C py 185 1.180981 7 C d -2 Vector 295 Occ=0.000000D+00 E= 3.486335D+00 MO Center= 1.2D+00, -8.3D-01, 9.7D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -4.099620 9 C s 118 3.980102 5 C s 145 3.565076 6 C s 93 3.081136 4 C py 334 -2.866072 13 C s 173 -2.766115 7 C px 336 2.599897 13 C py 92 -2.099189 4 C px 380 -2.072739 15 H s 150 1.783561 6 C px Vector 296 Occ=0.000000D+00 E= 3.501211D+00 MO Center= 7.3D-01, -4.0D-01, 1.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.298645 5 C s 92 -3.165861 4 C px 93 2.804829 4 C py 336 2.798115 13 C py 41 1.718398 2 N s 410 -1.718781 18 H s 39 -1.684153 2 N py 37 -1.649037 2 N s 119 -1.647913 5 C px 38 1.546212 2 N px Vector 297 Occ=0.000000D+00 E= 3.521588D+00 MO Center= 5.2D-01, -2.5D-02, 1.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.610674 4 C s 149 -3.393734 6 C s 91 -3.100285 4 C s 227 2.983172 9 C px 173 2.701681 7 C px 334 2.682033 13 C s 253 2.066355 10 N s 337 2.039774 13 C pz 172 -1.938713 7 C s 231 1.735504 9 C px Vector 298 Occ=0.000000D+00 E= 3.545557D+00 MO Center= 5.2D-01, -3.0D-01, 3.8D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.581792 5 C s 337 2.337489 13 C pz 91 -1.901548 4 C s 199 1.852789 8 O s 145 -1.825570 6 C s 162 1.820469 6 C d 2 226 -1.766282 9 C s 131 1.711532 5 C d -2 104 1.642545 4 C d -2 334 1.596326 13 C s Vector 299 Occ=0.000000D+00 E= 3.562727D+00 MO Center= 6.1D-01, -1.5D-01, 1.5D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.925089 4 C s 118 -4.866122 5 C s 172 -3.934788 7 C s 334 3.606693 13 C s 119 2.820456 5 C px 95 -2.475919 4 C s 149 2.299957 6 C s 146 -2.243080 6 C px 92 2.170440 4 C px 410 -1.925306 18 H s Vector 300 Occ=0.000000D+00 E= 3.593051D+00 MO Center= 9.6D-01, -9.5D-02, 2.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.270919 6 C s 172 -3.705150 7 C s 199 3.019927 8 O s 173 -2.464864 7 C px 226 -2.230494 9 C s 253 2.142826 10 N s 410 1.711282 18 H s 124 -1.696752 5 C py 41 1.653824 2 N s 337 -1.611687 13 C pz Vector 301 Occ=0.000000D+00 E= 3.613422D+00 MO Center= 1.0D+00, -1.2D-01, 2.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.533195 6 C s 95 4.344883 4 C s 228 -2.937014 9 C py 41 -2.776928 2 N s 174 2.715155 7 C py 172 -2.533977 7 C s 257 2.311061 10 N s 226 1.753144 9 C s 203 -1.741409 8 O s 177 1.720934 7 C px Vector 302 Occ=0.000000D+00 E= 3.645806D+00 MO Center= 9.0D-01, -2.5D-02, 2.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.231515 6 C s 149 -3.949893 6 C s 95 3.667738 4 C s 172 -2.883164 7 C s 146 -2.633116 6 C px 174 1.771873 7 C py 227 -1.526326 9 C px 178 -1.517861 7 C py 123 1.447560 5 C px 177 1.412568 7 C px Vector 303 Occ=0.000000D+00 E= 3.683306D+00 MO Center= 8.8D-01, -4.2D-01, 8.6D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.337133 4 C s 118 -2.214543 5 C s 95 -1.947321 4 C s 336 1.788486 13 C py 149 1.778989 6 C s 227 1.350278 9 C px 335 -1.225468 13 C px 172 -1.151564 7 C s 420 -0.995176 19 H s 410 -0.983296 18 H s Vector 304 Occ=0.000000D+00 E= 3.690611D+00 MO Center= 3.6D-01, -5.4D-02, 1.2D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.941597 6 C s 91 3.667425 4 C s 95 -3.644196 4 C s 227 -3.335991 9 C px 253 -3.039575 10 N s 37 -2.487872 2 N s 365 -2.173927 14 O s 337 -2.144813 13 C pz 231 -2.030134 9 C px 361 -2.038868 14 O s Vector 305 Occ=0.000000D+00 E= 3.696119D+00 MO Center= 1.1D+00, -1.5D-01, 2.5D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.957224 9 C s 92 2.860479 4 C px 149 2.702567 6 C s 145 -2.609665 6 C s 91 2.427815 4 C s 336 -2.349925 13 C py 95 -2.221602 4 C s 120 1.737070 5 C py 93 -1.677257 4 C py 228 -1.671078 9 C py Vector 306 Occ=0.000000D+00 E= 3.720988D+00 MO Center= 8.5D-01, -3.6D-01, 1.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -8.025767 6 C s 118 7.344861 5 C s 226 3.988132 9 C s 149 3.009926 6 C s 120 2.755868 5 C py 95 -2.466921 4 C s 146 2.350328 6 C px 91 -1.926403 4 C s 410 -1.718687 18 H s 177 -1.580836 7 C px Vector 307 Occ=0.000000D+00 E= 3.755173D+00 MO Center= 5.9D-01, -4.1D-01, 3.6D-03, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.487596 5 C s 95 4.778890 4 C s 91 -4.672598 4 C s 149 -4.165941 6 C s 41 -2.523330 2 N s 334 2.516325 13 C s 93 -2.148371 4 C py 226 -2.121391 9 C s 340 2.072753 13 C py 337 1.925723 13 C pz Vector 308 Occ=0.000000D+00 E= 3.760638D+00 MO Center= 7.1D-01, -1.8D-01, 1.5D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 6.152340 6 C s 118 -3.332494 5 C s 172 -2.463816 7 C s 174 1.949055 7 C py 146 -1.930353 6 C px 149 -1.746739 6 C s 91 -1.639113 4 C s 41 1.540241 2 N s 120 -1.485580 5 C py 95 1.382560 4 C s Vector 309 Occ=0.000000D+00 E= 3.767240D+00 MO Center= 2.7D-02, 1.9D-02, -1.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 4.078595 13 C py 93 3.428855 4 C py 172 -3.296239 7 C s 227 3.063948 9 C px 91 2.561667 4 C s 92 -2.476951 4 C px 229 2.160459 9 C pz 226 -2.044570 9 C s 228 1.920402 9 C py 120 -1.823171 5 C py Vector 310 Occ=0.000000D+00 E= 3.786204D+00 MO Center= 3.2D-01, -2.8D-01, -1.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.824536 13 C s 226 -5.065560 9 C s 337 3.860200 13 C pz 410 -3.570502 18 H s 149 -3.545516 6 C s 95 3.100667 4 C s 361 2.637594 14 O s 91 -2.101348 4 C s 333 1.896510 13 C pz 227 1.528978 9 C px Vector 311 Occ=0.000000D+00 E= 3.806936D+00 MO Center= 5.3D-01, 8.3D-03, 2.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 -6.565432 7 C s 118 6.525878 5 C s 92 -5.685727 4 C px 336 4.870913 13 C py 227 3.880389 9 C px 119 -2.964159 5 C px 145 2.352290 6 C s 93 1.890234 4 C py 229 1.839598 9 C pz 253 1.798633 10 N s Vector 312 Occ=0.000000D+00 E= 3.831517D+00 MO Center= 6.7D-01, -6.8D-01, -2.2D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.655602 4 C s 172 2.493223 7 C s 118 -2.331558 5 C s 334 -2.079712 13 C s 174 -1.802125 7 C py 147 -1.610023 6 C py 410 1.617488 18 H s 149 -1.552748 6 C s 120 -1.517267 5 C py 95 1.218639 4 C s Vector 313 Occ=0.000000D+00 E= 3.834586D+00 MO Center= 3.3D-01, -1.5D-01, 6.9D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.396862 4 C s 336 2.834808 13 C py 334 -2.755112 13 C s 172 -2.510641 7 C s 227 2.444455 9 C px 93 2.171356 4 C py 41 -1.470874 2 N s 410 1.405507 18 H s 175 1.185294 7 C pz 257 1.086382 10 N s Vector 314 Occ=0.000000D+00 E= 3.856227D+00 MO Center= 7.2D-01, -4.3D-01, 5.5D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.874604 4 C s 226 -6.892863 9 C s 172 4.252205 7 C s 119 3.256796 5 C px 41 -2.629391 2 N s 227 -2.612263 9 C px 145 -2.447676 6 C s 173 -2.380856 7 C px 118 -2.092254 5 C s 92 2.004391 4 C px Vector 315 Occ=0.000000D+00 E= 3.868679D+00 MO Center= 5.1D-01, 4.1D-01, 2.4D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -7.251815 9 C s 172 7.175241 7 C s 145 -6.158798 6 C s 334 5.652516 13 C s 118 4.729334 5 C s 174 -3.710308 7 C py 228 2.947125 9 C py 410 -2.460046 18 H s 146 2.435979 6 C px 92 -2.402929 4 C px Vector 316 Occ=0.000000D+00 E= 3.920421D+00 MO Center= 1.3D+00, 2.3D-01, 4.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 2.545805 7 C s 91 2.410467 4 C s 226 -1.859021 9 C s 334 -1.807804 13 C s 227 -1.483765 9 C px 118 -1.372845 5 C s 173 -1.281118 7 C px 149 1.248988 6 C s 95 -1.113152 4 C s 120 -0.919640 5 C py Vector 317 Occ=0.000000D+00 E= 3.930681D+00 MO Center= 8.2D-01, -1.7D-02, 1.9D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -6.255556 6 C s 226 -6.276950 9 C s 334 6.192126 13 C s 172 5.980435 7 C s 118 5.761080 5 C s 91 -3.519641 4 C s 174 -3.298227 7 C py 228 2.960141 9 C py 146 2.845212 6 C px 390 -2.751701 16 H s Vector 318 Occ=0.000000D+00 E= 3.964301D+00 MO Center= 8.3D-01, 6.2D-01, 4.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.310759 13 C s 95 3.383848 4 C s 149 -3.027367 6 C s 91 -1.915941 4 C s 172 -1.636427 7 C s 173 1.591267 7 C px 231 1.599175 9 C px 199 -1.583897 8 O s 118 1.526732 5 C s 335 1.402384 13 C px Vector 319 Occ=0.000000D+00 E= 3.982741D+00 MO Center= 2.6D-01, -4.6D-01, -3.6D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.338146 6 C s 95 3.215556 4 C s 334 2.200236 13 C s 172 1.935799 7 C s 91 -1.740236 4 C s 335 1.727930 13 C px 145 -1.523267 6 C s 108 1.495737 4 C d 2 231 1.171088 9 C px 233 1.142379 9 C pz Vector 320 Occ=0.000000D+00 E= 4.012748D+00 MO Center= 5.2D-02, -6.2D-01, -1.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.181393 7 C s 91 -2.766656 4 C s 227 -2.598923 9 C px 173 -2.386779 7 C px 118 2.247942 5 C s 226 -2.133918 9 C s 145 -1.701183 6 C s 119 -1.440111 5 C px 199 1.431158 8 O s 146 1.328628 6 C px Vector 321 Occ=0.000000D+00 E= 4.012849D+00 MO Center= -2.2D-01, 5.5D-01, 1.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.623252 6 C s 95 4.466535 4 C s 226 -3.733849 9 C s 41 -2.189791 2 N s 172 2.086440 7 C s 92 -1.864565 4 C px 231 1.862124 9 C px 118 1.798499 5 C s 336 1.667341 13 C py 119 -1.573320 5 C px Vector 322 Occ=0.000000D+00 E= 4.035874D+00 MO Center= 2.1D-01, -2.4D-01, -2.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.292924 6 C s 95 4.198799 4 C s 226 3.630960 9 C s 334 -3.303952 13 C s 162 3.072029 6 C d 2 232 2.903997 9 C py 380 2.371988 15 H s 91 2.253573 4 C s 135 2.256584 5 C d 2 390 -2.132904 16 H s Vector 323 Occ=0.000000D+00 E= 4.082427D+00 MO Center= -5.0D-01, 2.5D-01, -8.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.325919 13 C s 227 2.519902 9 C px 91 2.365906 4 C s 226 -2.038442 9 C s 149 1.776938 6 C s 253 1.746215 10 N s 229 1.708511 9 C pz 95 -1.632104 4 C s 119 1.523430 5 C px 172 -1.458857 7 C s Vector 324 Occ=0.000000D+00 E= 4.086381D+00 MO Center= 5.9D-01, 2.4D-01, 2.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.689654 13 C s 118 -3.259148 5 C s 227 3.062168 9 C px 173 2.902920 7 C px 149 -2.679407 6 C s 95 2.630711 4 C s 147 -2.558949 6 C py 203 -2.079809 8 O s 239 -1.884794 9 C d -2 340 1.787709 13 C py Vector 325 Occ=0.000000D+00 E= 4.103034D+00 MO Center= 1.5D+00, -3.6D-01, 1.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 2.521975 6 C s 226 2.173139 9 C s 172 -1.795993 7 C s 118 -1.773385 5 C s 173 1.404013 7 C px 147 -1.229070 6 C py 380 -1.163600 15 H s 390 -1.145152 16 H s 92 0.966331 4 C px 257 0.965195 10 N s Vector 326 Occ=0.000000D+00 E= 4.112028D+00 MO Center= 1.6D+00, -4.6D-01, 2.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 2.719129 7 C s 145 -2.440129 6 C s 118 1.684486 5 C s 41 1.601936 2 N s 92 -1.609261 4 C px 334 -1.494665 13 C s 380 1.491015 15 H s 91 -1.140022 4 C s 93 1.136879 4 C py 226 -1.097411 9 C s Vector 327 Occ=0.000000D+00 E= 4.127047D+00 MO Center= 2.7D-01, 2.3D-01, -8.3D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.002131 6 C s 95 -5.349937 4 C s 334 3.737017 13 C s 227 1.967883 9 C px 340 -1.833890 13 C py 178 1.777286 7 C py 231 -1.696874 9 C px 390 1.684348 16 H s 93 -1.631838 4 C py 145 -1.638175 6 C s Vector 328 Occ=0.000000D+00 E= 4.155317D+00 MO Center= 1.6D+00, -1.5D+00, 3.3D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.398569 6 C s 95 -2.123412 4 C s 334 1.169578 13 C s 253 -1.136328 10 N s 177 -1.124595 7 C px 227 -1.039876 9 C px 93 -0.913282 4 C py 385 -0.875020 15 H pz 173 -0.867408 7 C px 97 -0.856467 4 C py Vector 329 Occ=0.000000D+00 E= 4.168396D+00 MO Center= 8.3D-01, -5.1D-01, 8.8D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.387181 6 C s 95 -2.309555 4 C s 257 -2.204459 10 N s 173 -1.798609 7 C px 227 -1.728848 9 C px 253 -1.676366 10 N s 118 -1.605960 5 C s 177 -1.601802 7 C px 226 1.584976 9 C s 91 1.535164 4 C s Vector 330 Occ=0.000000D+00 E= 4.204458D+00 MO Center= 1.2D+00, 4.4D-01, 4.6D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 -3.771141 7 C s 91 3.663575 4 C s 226 2.923836 9 C s 334 -2.880733 13 C s 228 -2.627249 9 C py 95 -2.599279 4 C s 257 2.500744 10 N s 37 -2.475332 2 N s 149 2.275950 6 C s 118 -1.888881 5 C s Vector 331 Occ=0.000000D+00 E= 4.243167D+00 MO Center= -2.9D-01, 2.5D-01, -4.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.902248 4 C s 118 -3.099266 5 C s 334 -3.052986 13 C s 149 2.627195 6 C s 95 -2.352508 4 C s 253 2.279772 10 N s 228 -1.862970 9 C py 172 1.683885 7 C s 37 -1.661698 2 N s 145 1.611568 6 C s Vector 332 Occ=0.000000D+00 E= 4.277607D+00 MO Center= 4.0D-01, -1.3D-01, 1.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.010802 6 C s 91 2.322007 4 C s 334 -2.218064 13 C s 335 -1.970246 13 C px 41 -1.763576 2 N s 172 -1.576995 7 C s 337 -1.513566 13 C pz 93 1.455741 4 C py 174 1.341543 7 C py 37 1.317118 2 N s Vector 333 Occ=0.000000D+00 E= 4.299910D+00 MO Center= 4.8D-01, 3.9D-01, -8.2D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.998552 7 C s 226 -6.383381 9 C s 91 -3.035430 4 C s 334 2.448156 13 C s 380 2.425980 15 H s 335 2.289647 13 C px 41 2.263003 2 N s 145 -2.031146 6 C s 199 -1.925505 8 O s 253 1.749281 10 N s Vector 334 Occ=0.000000D+00 E= 4.355477D+00 MO Center= 1.1D+00, 6.0D-01, 4.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.347918 6 C s 95 4.072152 4 C s 145 -2.701917 6 C s 150 2.043806 6 C px 178 -1.960006 7 C py 401 -1.856840 17 H s 203 1.752279 8 O s 231 1.754204 9 C px 162 -1.725858 6 C d 2 131 -1.714866 5 C d -2 Vector 335 Occ=0.000000D+00 E= 4.365855D+00 MO Center= 3.2D-01, -5.0D-01, -7.3D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.680929 6 C s 118 -6.791916 5 C s 172 -5.891263 7 C s 334 -5.612408 13 C s 226 5.228797 9 C s 91 4.449454 4 C s 174 2.963992 7 C py 146 -2.740309 6 C px 228 -2.608170 9 C py 120 -2.585517 5 C py Vector 336 Occ=0.000000D+00 E= 4.392905D+00 MO Center= 5.8D-01, 3.3D-01, 2.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.354446 6 C s 95 4.390397 4 C s 149 -4.123211 6 C s 118 -3.569828 5 C s 390 -3.011227 16 H s 162 2.778539 6 C d 2 91 2.326616 4 C s 185 -2.065956 7 C d -2 120 -1.911159 5 C py 93 1.891496 4 C py Vector 337 Occ=0.000000D+00 E= 4.419280D+00 MO Center= -7.1D-01, 6.5D-01, -9.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.395903 6 C s 95 5.088974 4 C s 226 4.682363 9 C s 118 -4.628345 5 C s 91 2.785701 4 C s 173 2.557240 7 C px 172 -2.455826 7 C s 334 -2.207522 13 C s 227 1.943987 9 C px 177 1.852415 7 C px Vector 338 Occ=0.000000D+00 E= 4.428407D+00 MO Center= 7.9D-01, -6.8D-01, -1.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.327669 7 C s 118 4.454660 5 C s 119 -3.663940 5 C px 92 -3.223066 4 C px 145 -3.167570 6 C s 147 -2.765490 6 C py 91 -2.684290 4 C s 336 2.132972 13 C py 226 -2.111411 9 C s 93 1.626045 4 C py Vector 339 Occ=0.000000D+00 E= 4.452450D+00 MO Center= 9.7D-01, -1.4D-01, -9.7D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.278354 4 C s 173 -5.138688 7 C px 147 4.669761 6 C py 226 -4.613530 9 C s 119 3.732997 5 C px 145 3.216589 6 C s 174 2.978187 7 C py 227 -2.806305 9 C px 118 -2.385069 5 C s 92 2.285204 4 C px Vector 340 Occ=0.000000D+00 E= 4.501577D+00 MO Center= -8.7D-01, -9.7D-02, 2.6D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 7.712045 13 C py 91 6.691468 4 C s 93 4.803915 4 C py 95 -4.189733 4 C s 227 3.725687 9 C px 149 3.639856 6 C s 335 -3.180571 13 C px 120 -2.331220 5 C py 172 -2.241811 7 C s 92 -2.164615 4 C px Vector 341 Occ=0.000000D+00 E= 4.538499D+00 MO Center= 9.6D-01, 2.3D-01, 3.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.654829 5 C s 145 -4.607317 6 C s 173 -4.490388 7 C px 226 -4.139745 9 C s 147 4.053390 6 C py 172 3.671499 7 C s 227 -3.562835 9 C px 119 2.732988 5 C px 120 2.630819 5 C py 174 2.366871 7 C py Vector 342 Occ=0.000000D+00 E= 4.625691D+00 MO Center= -5.7D-02, -3.0D-01, 8.3D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 3.012049 4 C px 336 -2.519140 13 C py 119 2.452796 5 C px 173 -2.402234 7 C px 177 -1.849174 7 C px 227 -1.794120 9 C px 258 -1.782432 10 N px 93 -1.769806 4 C py 147 1.627796 6 C py 311 1.568352 12 O s Vector 343 Occ=0.000000D+00 E= 4.658152D+00 MO Center= -1.6D-01, 1.7D-01, 2.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.447483 13 C s 145 -2.610313 6 C s 95 -2.302475 4 C s 119 2.271821 5 C px 149 2.266048 6 C s 284 2.241659 11 O s 185 -2.008975 7 C d -2 14 -1.874859 1 O s 227 1.877871 9 C px 42 1.691003 2 N px Vector 344 Occ=0.000000D+00 E= 4.697873D+00 MO Center= -5.2D-02, -3.6D-01, -3.9D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.375672 6 C s 149 -2.273437 6 C s 95 2.215098 4 C s 231 1.954949 9 C px 336 1.934837 13 C py 390 -1.829038 16 H s 14 1.583338 1 O s 42 -1.582950 2 N px 150 1.458669 6 C px 334 -1.380941 13 C s Vector 345 Occ=0.000000D+00 E= 4.761620D+00 MO Center= 7.3D-01, -8.5D-01, 8.5D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.764277 5 C s 149 -4.974054 6 C s 95 4.918005 4 C s 145 -4.251508 6 C s 91 -4.201955 4 C s 380 -3.710163 15 H s 131 -2.517810 5 C d -2 174 -2.252293 7 C py 178 -2.038895 7 C py 162 -1.962845 6 C d 2 Vector 346 Occ=0.000000D+00 E= 4.898342D+00 MO Center= 2.8D-01, 9.1D-01, 4.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 6.326270 9 C s 253 -4.218637 10 N s 145 -2.979990 6 C s 150 -2.141792 6 C px 334 -2.045209 13 C s 390 2.035857 16 H s 257 -1.998135 10 N s 91 1.733473 4 C s 149 1.711226 6 C s 231 -1.580470 9 C px Vector 347 Occ=0.000000D+00 E= 4.902128D+00 MO Center= -4.7D-01, -1.2D+00, -3.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.029769 4 C s 37 -3.827885 2 N s 95 -3.514909 4 C s 149 3.265450 6 C s 253 2.239460 10 N s 226 -2.178196 9 C s 334 -1.674382 13 C s 89 -1.530479 4 C py 39 -1.461607 2 N py 231 -1.361291 9 C px Vector 348 Occ=0.000000D+00 E= 5.029418D+00 MO Center= -4.7D-01, 8.2D-01, 3.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.093483 9 C s 334 -2.243676 13 C s 91 1.775689 4 C s 145 1.444048 6 C s 253 -1.376650 10 N s 149 1.042196 6 C s 337 -1.015653 13 C pz 118 -1.004867 5 C s 120 -0.950957 5 C py 124 -0.893843 5 C py Vector 349 Occ=0.000000D+00 E= 5.038551D+00 MO Center= -6.5D-01, -1.6D+00, -4.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.658348 4 C s 149 -1.658784 6 C s 226 -1.149997 9 C s 48 0.872342 2 N d 1 172 0.867429 7 C s 53 -0.840675 2 N d 1 37 -0.751212 2 N s 91 0.607184 4 C s 178 -0.576665 7 C py 231 0.553175 9 C px Vector 350 Occ=0.000000D+00 E= 5.052892D+00 MO Center= 6.9D-01, -3.4D-01, 2.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.158020 6 C s 334 -3.954809 13 C s 91 2.181967 4 C s 174 2.141931 7 C py 149 1.942250 6 C s 228 -1.667707 9 C py 226 1.540314 9 C s 172 -1.367924 7 C s 257 1.354502 10 N s 124 -1.329421 5 C py Vector 351 Occ=0.000000D+00 E= 5.067945D+00 MO Center= -6.4D-01, 6.2D-01, 2.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 2.237660 7 C s 226 -2.231570 9 C s 95 -1.862100 4 C s 149 1.721982 6 C s 227 -0.946950 9 C px 334 -0.941615 13 C s 145 -0.889213 6 C s 253 0.889894 10 N s 173 -0.785696 7 C px 91 0.639233 4 C s Vector 352 Occ=0.000000D+00 E= 5.073211D+00 MO Center= -4.4D-01, -8.5D-01, -1.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.172346 7 C s 410 0.996565 18 H s 149 -0.944211 6 C s 226 -0.787755 9 C s 145 -0.747507 6 C s 232 0.720443 9 C py 411 0.716557 18 H s 334 -0.695550 13 C s 124 0.687653 5 C py 46 0.663429 2 N d -1 Vector 353 Occ=0.000000D+00 E= 5.189047D+00 MO Center= 1.2D+00, 1.6D+00, 1.0D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.836080 4 C s 149 -2.699388 6 C s 340 1.199193 13 C py 198 1.108376 8 O pz 179 -1.100206 7 C pz 177 0.997224 7 C px 311 -0.954722 12 O s 233 0.900995 9 C pz 194 -0.888465 8 O pz 202 -0.851368 8 O pz Vector 354 Occ=0.000000D+00 E= 5.205392D+00 MO Center= 5.0D-01, -1.3D+00, -1.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.216995 5 C s 226 -1.608403 9 C s 14 1.456719 1 O s 145 -1.420442 6 C s 124 -1.340761 5 C py 336 1.318771 13 C py 334 -1.198091 13 C s 332 1.068113 13 C py 68 -1.049027 3 O s 172 1.033271 7 C s Vector 355 Occ=0.000000D+00 E= 5.220061D+00 MO Center= -2.4D-01, -5.8D-01, 1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.824016 6 C s 95 2.678379 4 C s 231 1.218089 9 C px 9 0.980396 1 O pz 233 0.949316 9 C pz 178 -0.843206 7 C py 5 -0.799874 1 O pz 179 -0.729375 7 C pz 306 -0.640363 12 O pz 13 -0.614872 1 O pz Vector 356 Occ=0.000000D+00 E= 5.225827D+00 MO Center= 1.6D-01, 8.3D-02, 3.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 1.365471 12 O s 233 1.082997 9 C pz 259 -1.071212 10 N py 341 -1.064952 13 C pz 336 -0.971377 13 C py 232 0.945931 9 C py 257 -0.866179 10 N s 226 0.765591 9 C s 143 0.755547 6 C py 179 -0.745236 7 C pz Vector 357 Occ=0.000000D+00 E= 5.229173D+00 MO Center= -1.9D-01, 4.4D-02, 1.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.617772 4 C s 149 -2.584147 6 C s 226 -1.740139 9 C s 336 1.477526 13 C py 91 1.289281 4 C s 92 -1.198525 4 C px 37 -1.031247 2 N s 332 1.016860 13 C py 253 0.986060 10 N s 143 -0.980812 6 C py Vector 358 Occ=0.000000D+00 E= 5.239441D+00 MO Center= -8.7D-01, -1.1D+00, -3.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.883010 4 C s 149 -2.807023 6 C s 68 1.653737 3 O s 42 1.396723 2 N px 226 -1.376638 9 C s 91 1.345874 4 C s 336 1.221444 13 C py 232 1.137183 9 C py 124 1.093038 5 C py 177 1.097202 7 C px Vector 359 Occ=0.000000D+00 E= 5.248071D+00 MO Center= -1.5D+00, -8.8D-01, -4.5D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.036415 6 C s 95 3.939725 4 C s 178 -1.646420 7 C py 68 1.407938 3 O s 118 -1.355305 5 C s 232 1.313226 9 C py 284 1.304896 11 O s 177 1.243986 7 C px 41 -1.195008 2 N s 231 1.178489 9 C px Vector 360 Occ=0.000000D+00 E= 5.262233D+00 MO Center= -1.2D+00, 1.1D+00, 1.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.167851 3 O s 42 1.781242 2 N px 14 -1.290461 1 O s 258 1.012288 10 N px 336 0.982720 13 C py 311 -0.971186 12 O s 41 -0.903877 2 N s 279 0.893662 11 O pz 123 0.875438 5 C px 284 0.834154 11 O s Vector 361 Occ=0.000000D+00 E= 5.267822D+00 MO Center= -1.6D-01, 1.8D+00, 8.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 2.956568 12 O s 259 -1.882033 10 N py 149 -1.813225 6 C s 260 -1.781288 10 N pz 226 -1.706279 9 C s 95 1.624538 4 C s 253 1.596055 10 N s 284 -1.589087 11 O s 91 1.293358 4 C s 227 1.271347 9 C px Vector 362 Occ=0.000000D+00 E= 5.284024D+00 MO Center= 3.3D-01, -2.2D+00, -3.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.467041 6 C s 95 4.996573 4 C s 14 -3.473957 1 O s 43 -3.024392 2 N py 68 2.354321 3 O s 123 2.060302 5 C px 177 1.880624 7 C px 232 1.813856 9 C py 42 1.800096 2 N px 97 1.769643 4 C py Vector 363 Occ=0.000000D+00 E= 5.317932D+00 MO Center= -7.6D-01, -1.4D+00, -5.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.479749 6 C s 41 -3.073864 2 N s 95 -3.026694 4 C s 68 1.959520 3 O s 37 1.623645 2 N s 104 -1.625379 4 C d -2 380 -1.563761 15 H s 226 1.372481 9 C s 177 -1.318602 7 C px 42 1.310847 2 N px Vector 364 Occ=0.000000D+00 E= 5.336278D+00 MO Center= -4.3D-01, 7.5D-01, 2.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 2.480373 11 O s 258 1.832750 10 N px 257 -1.751948 10 N s 118 1.728498 5 C s 226 -1.662522 9 C s 91 -1.433277 4 C s 93 -1.267716 4 C py 336 -1.270136 13 C py 145 -1.232976 6 C s 340 1.216031 13 C py Vector 365 Occ=0.000000D+00 E= 5.343369D+00 MO Center= -6.9D-01, 7.1D-01, 1.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.800416 4 C s 284 4.256584 11 O s 149 -4.010410 6 C s 257 -3.452063 10 N s 340 3.306250 13 C py 258 2.994680 10 N px 91 2.351767 4 C s 177 2.136413 7 C px 226 2.082811 9 C s 172 -2.047176 7 C s Vector 366 Occ=0.000000D+00 E= 5.389858D+00 MO Center= 1.1D-01, -3.9D-01, 2.5D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 2.081246 10 N s 143 1.936440 6 C py 115 1.809206 5 C px 88 1.583215 4 C px 169 -1.577389 7 C px 223 -1.570198 9 C px 41 -1.555117 2 N s 149 -1.507494 6 C s 95 1.313928 4 C s 173 -1.226897 7 C px Vector 367 Occ=0.000000D+00 E= 5.411785D+00 MO Center= -8.6D-01, 2.2D-01, -1.4D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -2.736035 3 O s 41 2.548309 2 N s 340 2.159757 13 C py 336 -2.141810 13 C py 42 -2.074269 2 N px 91 -1.535629 4 C s 339 1.448136 13 C px 358 -1.263017 14 O px 93 -1.211807 4 C py 226 1.154786 9 C s Vector 368 Occ=0.000000D+00 E= 5.652101D+00 MO Center= -6.0D-01, 6.4D-01, 2.2D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.052739 13 C s 95 2.811137 4 C s 257 -2.501062 10 N s 149 -2.353781 6 C s 41 -2.315166 2 N s 228 2.027575 9 C py 232 1.724082 9 C py 93 -1.682653 4 C py 255 1.615916 10 N py 50 -1.334184 2 N d -2 Vector 369 Occ=0.000000D+00 E= 5.674166D+00 MO Center= -7.8D-01, 5.3D-01, -1.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.400884 10 N s 149 -2.054840 6 C s 311 -1.879976 12 O s 172 -1.807191 7 C s 231 1.745872 9 C px 95 1.611500 4 C s 173 1.527296 7 C px 227 1.506125 9 C px 54 -1.322203 2 N d 2 266 -1.313143 10 N d -2 Vector 370 Occ=0.000000D+00 E= 5.691915D+00 MO Center= -5.8D-01, -4.5D-01, -1.8D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.144289 2 N s 93 2.115563 4 C py 39 1.887518 2 N py 172 1.719317 7 C s 50 1.478636 2 N d -2 255 1.461234 10 N py 97 1.450258 4 C py 149 -1.368704 6 C s 95 1.335528 4 C s 104 -1.309735 4 C d -2 Vector 371 Occ=0.000000D+00 E= 5.725329D+00 MO Center= -8.6D-01, 8.6D-02, -1.1D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.652079 9 C s 118 -1.887177 5 C s 334 -1.641970 13 C s 257 -1.606903 10 N s 41 1.594797 2 N s 91 1.513708 4 C s 361 -1.464845 14 O s 341 1.414874 13 C pz 365 1.374180 14 O s 360 -1.351106 14 O pz Vector 372 Occ=0.000000D+00 E= 5.749577D+00 MO Center= -4.5D-01, -8.5D-01, -1.8D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.291324 13 C s 54 2.157816 2 N d 2 108 1.815813 4 C d 2 311 -1.801048 12 O s 14 -1.783211 1 O s 257 1.695680 10 N s 104 1.498323 4 C d -2 226 1.412029 9 C s 68 1.310954 3 O s 335 1.281442 13 C px Vector 373 Occ=0.000000D+00 E= 5.837076D+00 MO Center= 1.6D+00, 1.4D+00, 9.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.110939 4 C s 149 -3.906881 6 C s 199 -3.716943 8 O s 257 -3.057318 10 N s 232 2.563817 9 C py 178 -1.985062 7 C py 334 -1.850949 13 C s 172 1.798790 7 C s 91 1.770391 4 C s 174 1.673765 7 C py Vector 374 Occ=0.000000D+00 E= 6.194790D+00 MO Center= -8.4D-01, -3.5D-03, -1.1D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.989279 4 C s 95 -3.112857 4 C s 149 2.826933 6 C s 336 2.452570 13 C py 37 -1.871717 2 N s 420 -1.610960 19 H s 257 1.523596 10 N s 253 -1.411878 10 N s 359 1.364984 14 O py 334 -1.345541 13 C s Vector 375 Occ=0.000000D+00 E= 6.214545D+00 MO Center= -7.2D-01, 1.0D+00, -1.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.300635 9 C s 253 -2.544827 10 N s 334 -2.521393 13 C s 336 -2.490719 13 C py 41 2.433012 2 N s 95 -2.355432 4 C s 257 2.172651 10 N s 149 2.059827 6 C s 280 2.039223 11 O s 227 -1.917400 9 C px Vector 376 Occ=0.000000D+00 E= 6.246709D+00 MO Center= -8.4D-01, -8.8D-01, -3.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 2.891641 2 N s 95 2.845045 4 C s 149 -2.749416 6 C s 41 -2.469324 2 N s 91 -2.332237 4 C s 253 -2.204382 10 N s 226 1.945245 9 C s 64 -1.903747 3 O s 10 -1.826406 1 O s 257 1.617940 10 N s Vector 377 Occ=0.000000D+00 E= 6.348253D+00 MO Center= 2.0D+00, 1.5D+00, 1.1D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.710615 6 C s 95 -2.453376 4 C s 196 1.965301 8 O px 185 1.836865 7 C d -2 162 -1.615121 6 C d 2 390 1.518785 16 H s 227 1.317806 9 C px 172 -1.292522 7 C s 177 -1.260437 7 C px 170 1.140210 7 C py Vector 378 Occ=0.000000D+00 E= 6.505955D+00 MO Center= -7.6D-01, 1.8D+00, 6.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 3.192185 12 O s 280 -2.601437 11 O s 311 -2.434739 12 O s 227 2.072043 9 C px 284 1.816900 11 O s 172 -1.653497 7 C s 334 1.619886 13 C s 254 -1.578604 10 N px 258 1.488484 10 N px 250 -1.475944 10 N px Vector 379 Occ=0.000000D+00 E= 6.519796D+00 MO Center= -9.5D-01, -2.1D+00, -5.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -3.090944 3 O s 334 3.082294 13 C s 10 2.873510 1 O s 118 -2.187664 5 C s 38 -2.028596 2 N px 92 2.017443 4 C px 14 -1.937188 1 O s 68 1.914292 3 O s 34 -1.819090 2 N px 93 -1.535391 4 C py Vector 380 Occ=0.000000D+00 E= 6.931613D+00 MO Center= -3.8D-01, -3.4D+00, -7.9D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.868403 1 O d 1 20 -0.432666 1 O d 0 26 -0.427195 1 O d 1 41 -0.397185 2 N s 73 0.350047 3 O d -1 19 -0.322340 1 O d -1 91 0.296250 4 C s 337 0.250935 13 C pz 149 -0.237493 6 C s 227 0.228419 9 C px Vector 381 Occ=0.000000D+00 E= 6.941948D+00 MO Center= -2.8D-01, 2.9D+00, 1.3D+00, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 0.829644 13 C s 318 -0.710918 12 O d 1 257 -0.646560 10 N s 319 -0.598172 12 O d 2 149 0.516002 6 C s 228 0.518012 9 C py 254 -0.412311 10 N px 316 -0.406065 12 O d -1 95 -0.369525 4 C s 323 0.351000 12 O d 1 Vector 382 Occ=0.000000D+00 E= 6.962136D+00 MO Center= -1.7D+00, -2.5D+00, -9.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.583993 6 C s 95 -1.225767 4 C s 73 -1.000731 3 O d -1 92 0.698958 4 C px 336 -0.699691 13 C py 231 -0.673394 9 C px 226 0.632631 9 C s 257 -0.582644 10 N s 178 0.577214 7 C py 118 -0.571156 5 C s Vector 383 Occ=0.000000D+00 E= 6.993125D+00 MO Center= -1.5D+00, 2.1D+00, 1.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.843153 6 C s 340 -0.809007 13 C py 95 -0.735233 4 C s 290 0.627787 11 O d 0 336 -0.597434 13 C py 289 0.539565 11 O d -1 365 -0.527751 14 O s 421 0.496783 19 H s 118 -0.487071 5 C s 97 0.480548 4 C py Vector 384 Occ=0.000000D+00 E= 7.021184D+00 MO Center= -9.4D-01, -2.0D+00, -5.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -1.386101 13 C s 41 1.284701 2 N s 118 0.980533 5 C s 93 0.963868 4 C py 257 0.730656 10 N s 380 -0.640823 15 H s 226 -0.616921 9 C s 336 0.590698 13 C py 145 -0.559844 6 C s 20 0.556664 1 O d 0 Vector 385 Occ=0.000000D+00 E= 7.026005D+00 MO Center= 1.7D-01, 1.9D+00, 1.1D+00, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.765451 7 C s 257 1.255304 10 N s 227 -1.206866 9 C px 280 1.052315 11 O s 336 -0.944299 13 C py 254 0.937420 10 N px 229 -0.930182 9 C pz 228 -0.853552 9 C py 334 -0.812217 13 C s 173 -0.702383 7 C px Vector 386 Occ=0.000000D+00 E= 7.043436D+00 MO Center= 1.7D+00, 1.5D+00, 1.1D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 210 0.750545 8 O d 1 208 0.585048 8 O d -1 226 -0.543396 9 C s 311 0.483405 12 O s 215 -0.469863 8 O d 1 118 -0.440972 5 C s 38 -0.427006 2 N px 211 0.417863 8 O d 2 64 -0.413790 3 O s 213 -0.358289 8 O d -1 Vector 387 Occ=0.000000D+00 E= 7.055180D+00 MO Center= -8.8D-01, -2.0D+00, -6.9D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.375000 5 C s 172 1.641042 7 C s 227 -1.572712 9 C px 145 -1.479321 6 C s 10 -1.313868 1 O s 38 1.221503 2 N px 91 -1.215162 4 C s 64 1.200635 3 O s 334 -1.171517 13 C s 336 -1.136799 13 C py Vector 388 Occ=0.000000D+00 E= 7.085897D+00 MO Center= -1.3D+00, 1.8D+00, 7.0D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 2.995919 13 C py 226 -2.040242 9 C s 93 1.853016 4 C py 91 1.281122 4 C s 172 1.236347 7 C s 92 -1.229259 4 C px 307 -1.121716 12 O s 118 1.032158 5 C s 228 0.939776 9 C py 335 -0.940794 13 C px Vector 389 Occ=0.000000D+00 E= 7.106167D+00 MO Center= 1.6D+00, 1.9D+00, 1.2D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.779708 6 C s 118 -0.756921 5 C s 95 0.727983 4 C s 209 0.686779 8 O d 0 172 -0.609430 7 C s 208 0.548928 8 O d -1 334 0.525135 13 C s 93 -0.492035 4 C py 336 -0.478949 13 C py 92 0.472379 4 C px Vector 390 Occ=0.000000D+00 E= 7.119178D+00 MO Center= -8.7D-01, -1.6D+00, -4.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 -0.710741 13 C py 19 0.690564 1 O d -1 226 0.679822 9 C s 75 0.559689 3 O d 1 93 -0.528131 4 C py 337 -0.512044 13 C pz 91 -0.507437 4 C s 24 -0.485826 1 O d -1 334 0.462757 13 C s 361 -0.422770 14 O s Vector 391 Occ=0.000000D+00 E= 7.122110D+00 MO Center= -9.8D-01, 1.0D+00, 2.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -1.305186 6 C s 95 1.284950 4 C s 172 -0.979441 7 C s 226 0.735392 9 C s 227 0.593231 9 C px 118 -0.585893 5 C s 291 0.518695 11 O d 1 178 -0.499732 7 C py 232 0.494127 9 C py 173 0.488852 7 C px Vector 392 Occ=0.000000D+00 E= 7.153973D+00 MO Center= -8.2D-01, 1.0D+00, 2.8D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 1.033365 9 C s 172 -0.905362 7 C s 317 -0.634617 12 O d 0 227 0.622432 9 C px 173 0.523298 7 C px 290 0.453808 11 O d 0 322 0.443262 12 O d 0 336 -0.397053 13 C py 75 0.375050 3 O d 1 334 0.352818 13 C s Vector 393 Occ=0.000000D+00 E= 7.159981D+00 MO Center= -1.0D+00, -1.5D+00, -6.4D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.209364 5 C s 92 -1.026552 4 C px 95 -0.852800 4 C s 334 -0.828708 13 C s 149 0.787254 6 C s 119 -0.718412 5 C px 93 0.710217 4 C py 75 -0.672752 3 O d 1 232 -0.580305 9 C py 227 0.569669 9 C px Vector 394 Occ=0.000000D+00 E= 7.175650D+00 MO Center= -1.0D+00, 6.9D-01, -9.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.448297 13 C s 92 1.801575 4 C px 118 -1.654790 5 C s 172 -1.650365 7 C s 149 -1.560624 6 C s 95 1.438086 4 C s 227 1.394595 9 C px 337 0.942976 13 C pz 119 0.914311 5 C px 93 -0.852958 4 C py Vector 395 Occ=0.000000D+00 E= 7.237022D+00 MO Center= -1.0D+00, 5.4D-01, -1.7D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 0.817774 9 C px 254 -0.588766 10 N px 256 -0.585182 10 N pz 39 -0.556214 2 N py 38 0.537783 2 N px 255 -0.539819 10 N py 92 -0.527432 4 C px 307 0.523510 12 O s 72 -0.458088 3 O d -2 10 -0.424069 1 O s Vector 396 Occ=0.000000D+00 E= 7.257439D+00 MO Center= -1.0D+00, -6.1D-01, -3.3D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.163617 5 C s 172 1.158746 7 C s 145 -1.019741 6 C s 91 -0.740600 4 C s 68 -0.692753 3 O s 226 -0.684008 9 C s 95 -0.649446 4 C s 149 0.650240 6 C s 284 -0.635544 11 O s 72 0.622627 3 O d -2 Vector 397 Occ=0.000000D+00 E= 7.291478D+00 MO Center= -4.9D-02, -1.7D-01, -7.6D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.513122 7 C s 226 -2.190735 9 C s 336 1.771132 13 C py 199 -1.491230 8 O s 145 -1.425504 6 C s 118 1.317440 5 C s 228 1.154477 9 C py 257 1.101169 10 N s 203 -1.082288 8 O s 92 -1.047507 4 C px Vector 398 Occ=0.000000D+00 E= 7.311481D+00 MO Center= 1.1D+00, 1.1D+00, 5.5D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.463475 7 C s 199 -3.042424 8 O s 145 -2.498449 6 C s 149 1.814670 6 C s 201 1.582133 8 O py 203 -1.407181 8 O s 95 -1.300758 4 C s 400 1.210877 17 H s 178 1.173894 7 C py 336 -0.960195 13 C py Vector 399 Occ=0.000000D+00 E= 7.340434D+00 MO Center= -4.2D-01, 1.6D+00, -1.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.235092 9 C s 172 -1.714063 7 C s 365 -1.536860 14 O s 257 -1.442787 10 N s 199 1.418956 8 O s 361 -1.413897 14 O s 255 1.276364 10 N py 254 -1.119697 10 N px 228 0.999958 9 C py 420 0.938715 19 H s Vector 400 Occ=0.000000D+00 E= 7.376441D+00 MO Center= -9.5D-01, -7.2D-01, -7.3D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.794150 4 C s 41 -2.177117 2 N s 95 1.894379 4 C s 149 -1.806712 6 C s 37 -1.697251 2 N s 253 -1.695809 10 N s 39 -1.546510 2 N py 92 -1.286770 4 C px 336 1.220027 13 C py 172 -1.182081 7 C s Vector 401 Occ=0.000000D+00 E= 7.390646D+00 MO Center= -9.5D-01, 2.2D-01, -1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -2.157537 9 C s 91 2.000160 4 C s 361 -1.938704 14 O s 334 1.800959 13 C s 336 1.714638 13 C py 365 -1.665146 14 O s 257 1.628465 10 N s 149 1.352239 6 C s 253 1.089601 10 N s 95 -1.079574 4 C s Vector 402 Occ=0.000000D+00 E= 7.414128D+00 MO Center= -1.2D+00, 5.3D-01, -9.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 -2.660981 10 N s 226 2.577837 9 C s 257 -2.490107 10 N s 91 -2.283142 4 C s 284 2.199540 11 O s 336 -2.067028 13 C py 41 1.950256 2 N s 227 -1.566790 9 C px 68 -1.511907 3 O s 37 1.390283 2 N s Vector 403 Occ=0.000000D+00 E= 7.442860D+00 MO Center= 5.7D-01, 2.2D+00, 1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -2.958433 12 O s 253 2.839088 10 N s 307 -2.052552 12 O s 255 1.378372 10 N py 258 1.344444 10 N px 284 1.245773 11 O s 260 1.106986 10 N pz 309 1.079736 12 O py 310 0.996040 12 O pz 334 -0.978297 13 C s Vector 404 Occ=0.000000D+00 E= 7.461673D+00 MO Center= -7.5D-01, -2.9D+00, -7.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 5.421048 2 N s 10 -2.333050 1 O s 14 -2.132921 1 O s 149 2.002464 6 C s 95 -1.864091 4 C s 91 -1.757472 4 C s 64 -1.563530 3 O s 12 -1.508737 1 O py 119 -1.146706 5 C px 65 -1.104196 3 O px Vector 405 Occ=0.000000D+00 E= 7.484129D+00 MO Center= -1.4D+00, -2.3D-01, -4.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.825975 1 O s 68 -2.807405 3 O s 284 2.365848 11 O s 38 -2.138994 2 N px 92 2.097287 4 C px 42 -1.962498 2 N px 311 -1.922826 12 O s 280 1.864455 11 O s 254 1.850888 10 N px 64 -1.777511 3 O s Vector 406 Occ=0.000000D+00 E= 7.497714D+00 MO Center= -6.9D-02, 9.9D-01, 5.7D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 3.016534 12 O s 172 -2.626468 7 C s 68 -2.481214 3 O s 334 2.492544 13 C s 118 -2.431786 5 C s 284 -2.280129 11 O s 254 -2.131836 10 N px 14 1.905410 1 O s 92 1.910174 4 C px 307 1.899537 12 O s Vector 407 Occ=0.000000D+00 E= 7.511063D+00 MO Center= -6.0D-02, 9.0D-01, 3.8D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 3.746953 10 N s 14 2.813290 1 O s 95 2.436526 4 C s 68 -2.413871 3 O s 149 -2.160491 6 C s 38 -2.019134 2 N px 42 -2.027524 2 N px 92 1.993093 4 C px 172 -1.758227 7 C s 280 -1.761365 11 O s Vector 408 Occ=0.000000D+00 E= 7.652156D+00 MO Center= 2.0D+00, 1.9D+00, 1.2D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.523859 4 C s 149 -2.427619 6 C s 145 2.395008 6 C s 174 2.356004 7 C py 200 2.342175 8 O px 400 -2.287156 17 H s 334 -1.847092 13 C s 203 -1.688365 8 O s 253 1.577325 10 N s 177 1.555099 7 C px Vector 409 Occ=0.000000D+00 E= 7.714792D+00 MO Center= -8.1D-01, 4.1D-01, -1.7D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 2.245261 14 O s 420 2.140152 19 H s 334 -1.774109 13 C s 363 -1.561142 14 O py 232 1.201540 9 C py 340 -1.200731 13 C py 149 -1.110615 6 C s 362 1.081818 14 O px 231 1.012284 9 C px 364 0.986034 14 O pz Vector 410 Occ=0.000000D+00 E= 2.397795D+01 MO Center= 1.0D+00, -4.3D-01, 1.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.854214 4 C s 149 -1.555644 6 C s 137 1.087230 6 C s 110 1.075380 5 C s 334 -1.074616 13 C s 136 -0.996603 6 C s 109 -0.984652 5 C s 83 0.954802 4 C s 164 0.882051 7 C s 82 -0.874257 4 C s Vector 411 Occ=0.000000D+00 E= 2.421157D+01 MO Center= -1.1D-01, -1.8D-01, -1.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.934082 13 C s 326 1.641710 13 C s 325 -1.489154 13 C s 149 -1.035836 6 C s 83 -1.008873 4 C s 95 1.013459 4 C s 93 -0.951818 4 C py 82 0.916036 4 C s 218 -0.878606 9 C s 217 0.797620 9 C s Vector 412 Occ=0.000000D+00 E= 2.428788D+01 MO Center= 1.0D+00, 2.1D-01, 3.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 164 1.648419 7 C s 163 -1.487117 7 C s 83 -0.928703 4 C s 218 0.907827 9 C s 168 -0.858693 7 C s 82 0.839702 4 C s 95 0.825296 4 C s 217 -0.819987 9 C s 257 -0.779031 10 N s 149 -0.712376 6 C s Vector 413 Occ=0.000000D+00 E= 2.430559D+01 MO Center= 7.6D-01, 2.7D-01, 3.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 1.412848 9 C s 217 -1.278000 9 C s 164 -1.107216 7 C s 163 0.999879 7 C s 137 0.955084 6 C s 83 -0.942109 4 C s 136 -0.865265 6 C s 82 0.851690 4 C s 227 0.664123 9 C px 222 -0.618194 9 C s Vector 414 Occ=0.000000D+00 E= 2.433818D+01 MO Center= 1.3D+00, -1.1D+00, 3.7D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 1.709515 5 C s 109 -1.545467 5 C s 137 -1.132536 6 C s 136 1.024699 6 C s 83 -0.811814 4 C s 149 0.795118 6 C s 114 -0.751528 5 C s 82 0.734527 4 C s 95 -0.654679 4 C s 120 0.620025 5 C py Vector 415 Occ=0.000000D+00 E= 2.453701D+01 MO Center= 3.3D-01, -2.1D-01, -3.2D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 326 1.424707 13 C s 325 -1.274649 13 C s 149 1.191069 6 C s 95 -1.111076 4 C s 137 -0.952310 6 C s 118 -0.917253 5 C s 218 0.876320 9 C s 83 0.856885 4 C s 136 0.852823 6 C s 330 -0.811571 13 C s Vector 416 Occ=0.000000D+00 E= 3.583610D+01 MO Center= -6.6D-01, 4.2D-01, 1.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 245 -1.822908 10 N s 244 1.702456 10 N s 29 -1.408139 2 N s 28 1.315286 2 N s 149 0.920223 6 C s 257 -0.810097 10 N s 95 -0.803205 4 C s 227 -0.662367 9 C px 226 0.538400 9 C s 228 0.532677 9 C py Vector 417 Occ=0.000000D+00 E= 3.585526D+01 MO Center= -6.8D-01, -7.6D-01, -1.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 -1.823821 2 N s 28 1.702587 2 N s 245 1.409352 10 N s 244 -1.315475 10 N s 41 -0.915911 2 N s 118 0.739930 5 C s 93 -0.728401 4 C py 257 0.698978 10 N s 228 -0.629405 9 C py 172 -0.561751 7 C s Vector 418 Occ=0.000000D+00 E= 5.024068D+01 MO Center= -1.0D+00, 4.9D-01, 5.6D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.663841 10 N s 272 1.335670 11 O s 41 1.317133 2 N s 271 -1.279268 11 O s 299 1.179736 12 O s 298 -1.129950 12 O s 56 1.077551 3 O s 55 -1.032115 3 O s 2 0.919989 1 O s 1 -0.881281 1 O s Vector 419 Occ=0.000000D+00 E= 5.025498D+01 MO Center= -8.3D-01, -8.3D-01, -1.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.547489 2 N s 2 1.333162 1 O s 257 -1.295332 10 N s 1 -1.276626 1 O s 56 1.268850 3 O s 55 -1.214929 3 O s 299 -1.075223 12 O s 298 1.029489 12 O s 272 -0.895867 11 O s 271 0.857748 11 O s Vector 420 Occ=0.000000D+00 E= 5.027171D+01 MO Center= 1.7D+00, 1.7D+00, 1.1D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 -2.189841 8 O s 190 2.092888 8 O s 199 -1.017315 8 O s 174 0.755082 7 C py 145 0.742108 6 C s 173 0.723681 7 C px 118 -0.712465 5 C s 272 -0.683879 11 O s 271 0.654506 11 O s 334 -0.597833 13 C s Vector 421 Occ=0.000000D+00 E= 5.033849D+01 MO Center= -7.7D-01, 4.5D-01, -1.6D+00, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 353 -2.249870 14 O s 352 2.150616 14 O s 361 -0.954989 14 O s 334 0.472340 13 C s 337 -0.434116 13 C pz 272 -0.429024 11 O s 271 0.409942 11 O s 357 0.396568 14 O s 145 0.360788 6 C s 364 -0.359306 14 O pz Vector 422 Occ=0.000000D+00 E= 5.036108D+01 MO Center= -9.1D-01, 4.9D-01, 1.9D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 299 1.299793 12 O s 272 -1.236550 11 O s 298 -1.241385 12 O s 271 1.180951 11 O s 56 1.102590 3 O s 55 -1.053078 3 O s 2 -0.959031 1 O s 1 0.916045 1 O s 311 -0.618005 12 O s 280 -0.552241 11 O s Vector 423 Occ=0.000000D+00 E= 5.036769D+01 MO Center= -7.8D-01, -8.0D-01, -1.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 -1.345465 1 O s 1 1.284973 1 O s 56 1.239014 3 O s 55 -1.183196 3 O s 299 -1.095901 12 O s 298 1.046500 12 O s 272 0.870074 11 O s 271 -0.830826 11 O s 334 -0.828021 13 C s 10 -0.565842 1 O s center of mass -------------- x = -0.04048280 y = 0.02204719 z = -0.00097695 moments of inertia (a.u.) ------------------ 3489.412760868968 -192.021912960751 -441.157656558348 -192.021912960751 1801.353185931478 -876.709333895979 -441.157656558348 -876.709333895979 4106.215438730470 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -52.000000 -52.000000 103.000000 1 1 0 0 2.058707 0.772650 0.772650 0.513407 1 0 1 0 0.263208 -0.767825 -0.767825 1.798859 1 0 0 1 0.634062 0.266318 0.266318 0.101427 2 2 0 0 -62.570225 -357.767214 -357.767214 652.964203 2 1 1 0 -1.860005 -46.349937 -46.349937 90.839869 2 1 0 1 -0.241121 -117.829187 -117.829187 235.417253 2 0 2 0 -94.884685 -780.541014 -780.541014 1466.197343 2 0 1 1 -11.297540 -225.000307 -225.000307 438.703074 2 0 0 2 -67.698193 -186.613738 -186.613738 305.529282 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 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: 428 number of shells: 184 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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: 911 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=pbe0 formula=C6H5N2O6 charge=-1 mult=1 charge = -1.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.280051 -6.789309 -1.472229 -0.000521 -0.000566 -0.000140 2 N -1.358734 -4.710752 -1.348243 0.000076 0.000890 -0.000085 3 O -3.644309 -4.480161 -1.742772 0.000739 -0.000337 0.000155 4 C 0.035248 -2.545869 -0.707149 -0.000764 -0.000416 -0.000039 5 C 2.545014 -2.778905 -0.105816 0.000409 0.000290 -0.000564 6 C 3.927684 -0.745735 0.805395 0.000101 -0.000392 0.000383 7 C 2.717967 1.553705 1.335807 -0.000725 0.000177 -0.000201 8 O 4.087828 3.437871 2.391568 0.001327 0.000259 0.000151 9 C 0.172009 1.862811 0.772874 0.000540 -0.000998 -0.000835 10 N -1.167669 4.068399 1.337481 -0.001152 0.001626 0.000212 11 O -3.300184 4.300487 0.357345 0.000525 -0.000639 0.000004 12 O -0.280008 5.698518 2.741728 0.000463 -0.000580 -0.000078 13 C -1.268957 -0.054731 -0.741895 0.000022 0.001189 0.001159 14 O -1.562027 0.758262 -3.323922 -0.000310 0.000276 0.000040 15 H 3.407009 -4.624116 -0.291768 0.000036 -0.000119 0.000239 16 H 5.926558 -0.942163 1.210686 -0.000030 -0.000105 -0.000255 17 H 5.759677 2.785124 2.640679 -0.001040 0.000341 0.000237 18 H -3.162035 -0.266101 0.051834 -0.000049 -0.000459 -0.000390 19 H -2.676754 2.189588 -3.203702 0.000353 -0.000437 0.000006 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.02 | 24.65 | ---------------------------------------- | WALL | 0.02 | 26.82 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 10 -791.76715908 -3.1D-05 0.00105 0.00024 0.00890 0.02687 1512.5 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 1.24095 0.00027 2 Stretch 2 3 1.23341 -0.00078 3 Stretch 2 4 1.40416 -0.00013 4 Stretch 4 5 1.37126 0.00026 5 Stretch 4 13 1.48810 0.00020 6 Stretch 5 6 1.38760 -0.00005 7 Stretch 5 15 1.08222 0.00010 8 Stretch 6 7 1.40329 0.00049 9 Stretch 6 16 1.08428 -0.00007 10 Stretch 7 8 1.35342 0.00076 11 Stretch 7 9 1.38946 -0.00024 12 Stretch 8 17 0.95885 -0.00105 13 Stretch 9 10 1.39788 0.00045 14 Stretch 9 13 1.50121 -0.00040 15 Stretch 10 11 1.24802 -0.00054 16 Stretch 10 12 1.23165 -0.00028 17 Stretch 13 14 1.44085 -0.00010 18 Stretch 13 18 1.09201 -0.00006 19 Stretch 14 19 0.96214 -0.00056 20 Bend 1 2 3 121.99142 -0.00041 21 Bend 1 2 4 119.62192 0.00050 22 Bend 2 4 5 119.43981 0.00019 23 Bend 2 4 13 118.43212 -0.00006 24 Bend 3 2 4 118.38070 -0.00009 25 Bend 4 5 6 121.44075 -0.00011 26 Bend 4 5 15 117.92220 0.00009 27 Bend 4 13 9 110.89235 0.00014 28 Bend 4 13 14 109.03479 -0.00010 29 Bend 4 13 18 109.26696 -0.00016 30 Bend 5 4 13 122.12196 -0.00013 31 Bend 5 6 7 120.08603 -0.00008 32 Bend 5 6 16 120.58425 -0.00006 33 Bend 6 5 15 120.59277 0.00002 34 Bend 6 7 8 118.49186 0.00017 35 Bend 6 7 9 120.10092 -0.00008 36 Bend 7 6 16 119.24792 0.00014 37 Bend 7 8 17 106.59184 0.00009 38 Bend 7 9 10 122.97057 -0.00024 39 Bend 7 9 13 121.83107 0.00029 40 Bend 8 7 9 121.40700 -0.00009 41 Bend 9 10 11 116.86591 -0.00023 42 Bend 9 10 12 121.35326 -0.00031 43 Bend 9 13 14 111.05082 -0.00005 44 Bend 9 13 18 109.25819 0.00017 45 Bend 10 9 13 114.89081 -0.00005 46 Bend 11 10 12 121.78064 0.00054 47 Bend 13 14 19 103.78890 -0.00004 48 Bend 14 13 18 107.25279 -0.00002 49 Torsion 1 2 4 5 -3.18058 0.00003 50 Torsion 1 2 4 13 175.93936 0.00003 51 Torsion 2 4 5 6 -172.82462 -0.00001 52 Torsion 2 4 5 15 4.76841 -0.00010 53 Torsion 2 4 13 9 161.15686 0.00007 54 Torsion 2 4 13 14 -76.26797 0.00003 55 Torsion 2 4 13 18 40.66544 -0.00014 56 Torsion 3 2 4 5 175.94959 -0.00003 57 Torsion 3 2 4 13 -4.93047 -0.00004 58 Torsion 4 5 6 7 5.46382 -0.00012 59 Torsion 4 5 6 16 -177.84967 -0.00003 60 Torsion 4 13 9 7 20.24398 -0.00005 61 Torsion 4 13 9 10 -165.94763 -0.00002 62 Torsion 4 13 14 19 169.66233 -0.00011 63 Torsion 5 4 13 9 -19.74810 0.00006 64 Torsion 5 4 13 14 102.82707 0.00003 65 Torsion 5 4 13 18 -140.23951 -0.00014 66 Torsion 5 6 7 8 175.32773 0.00000 67 Torsion 5 6 7 9 -4.83872 0.00003 68 Torsion 6 5 4 13 8.08918 0.00000 69 Torsion 6 7 8 17 -1.50895 -0.00016 70 Torsion 6 7 9 10 177.56334 -0.00002 71 Torsion 6 7 9 13 -9.13352 0.00003 72 Torsion 7 6 5 15 -172.06548 -0.00003 73 Torsion 7 9 10 11 167.80233 0.00008 74 Torsion 7 9 10 12 -12.35213 0.00003 75 Torsion 7 9 13 14 -101.15347 0.00001 76 Torsion 7 9 13 18 140.74059 -0.00004 77 Torsion 8 7 6 16 -1.40301 -0.00009 78 Torsion 8 7 9 10 -2.60806 0.00001 79 Torsion 8 7 9 13 170.69508 0.00006 80 Torsion 9 7 6 16 178.43054 -0.00006 81 Torsion 9 7 8 17 178.65977 -0.00019 82 Torsion 9 13 14 19 -67.85774 -0.00003 83 Torsion 10 9 13 14 72.65492 0.00004 84 Torsion 10 9 13 18 -45.45101 -0.00001 85 Torsion 11 10 9 13 -5.92710 0.00001 86 Torsion 12 10 9 13 173.91843 -0.00004 87 Torsion 13 4 5 15 -174.31779 -0.00009 88 Torsion 15 5 6 16 4.62103 0.00007 89 Torsion 18 13 14 19 51.45603 0.00014 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 27 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 27 5s4p2d O 6-311++G(2d,2p) 11 27 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 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: 428 number of shells: 184 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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: 911 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 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.11084E-06 Largest S eigenvalue : 8.69559E-06 !! The overlap matrix has 5 vectors deemed linearly dependent with eigenvalues: 1.11D-06 1.80D-06 2.34D-06 7.52D-06 8.70D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Time after variat. SCF: 1515.9 Time prior to 1st pass: 1515.9 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62248746 Stack Space remaining (MW): 62.26 62256420 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -791.7671505528 -1.72D+03 1.18D-04 1.63D-04 1523.3 d= 0,ls=0.0,diis 2 -791.7671762642 -2.57D-05 1.71D-05 1.46D-05 1530.7 d= 0,ls=0.0,diis 3 -791.7671719236 4.34D-06 1.24D-05 6.24D-05 1538.4 d= 0,ls=0.0,diis 4 -791.7671777490 -5.83D-06 1.98D-06 9.61D-07 1545.9 d= 0,ls=0.0,diis 5 -791.7671778175 -6.85D-08 8.28D-07 3.10D-07 1553.5 Total DFT energy = -791.767177817537 One electron energy = -2944.592955326912 Coulomb energy = 1323.001339254297 Exchange-Corr. energy = -99.188822993022 Nuclear repulsion energy = 929.013261248100 Numeric. integr. density = 104.000001322163 Total iterative time = 37.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.913831D+01 MO Center= 2.2D+00, 1.8D+00, 1.3D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.551690 8 O s 191 0.469513 8 O s Vector 2 Occ=2.000000D+00 E=-1.907845D+01 MO Center= -1.7D+00, 2.3D+00, 1.9D-01, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.551624 11 O s 272 0.469540 11 O s Vector 3 Occ=2.000000D+00 E=-1.907758D+01 MO Center= -1.5D-01, 3.0D+00, 1.5D+00, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.551621 12 O s 299 0.469537 12 O s 257 -0.030080 10 N s Vector 4 Occ=2.000000D+00 E=-1.907646D+01 MO Center= -1.9D+00, -2.4D+00, -9.2D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.551671 3 O s 56 0.469582 3 O s 41 -0.026207 2 N s Vector 5 Occ=2.000000D+00 E=-1.907272D+01 MO Center= -1.5D-01, -3.6D+00, -7.8D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.551674 1 O s 2 0.469580 1 O s 41 -0.026539 2 N s Vector 6 Occ=2.000000D+00 E=-1.906410D+01 MO Center= -8.3D-01, 4.0D-01, -1.8D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 0.551693 14 O s 353 0.469535 14 O s Vector 7 Occ=2.000000D+00 E=-1.446687D+01 MO Center= -6.2D-01, 2.2D+00, 7.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 0.557912 10 N s 245 0.465538 10 N s Vector 8 Occ=2.000000D+00 E=-1.446245D+01 MO Center= -7.2D-01, -2.5D+00, -7.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.557911 2 N s 29 0.465540 2 N s Vector 9 Occ=2.000000D+00 E=-1.019188D+01 MO Center= 1.4D+00, 8.2D-01, 7.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.563376 7 C s 164 0.463074 7 C s 95 -0.028937 4 C s 149 0.025072 6 C s Vector 10 Occ=2.000000D+00 E=-1.015551D+01 MO Center= -6.7D-01, -2.9D-02, -3.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 0.563478 13 C s 326 0.462997 13 C s Vector 11 Occ=2.000000D+00 E=-1.012923D+01 MO Center= 9.0D-02, 9.9D-01, 4.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 0.563283 9 C s 218 0.463045 9 C s Vector 12 Occ=2.000000D+00 E=-1.012404D+01 MO Center= 5.2D-02, -1.4D+00, -3.7D-01, r^2= 7.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 0.556156 4 C s 83 0.457248 4 C s 109 0.089132 5 C s 110 0.073410 5 C s Vector 13 Occ=2.000000D+00 E=-1.012177D+01 MO Center= 1.3D+00, -1.5D+00, -6.4D-02, r^2= 7.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 0.556072 5 C s 110 0.457211 5 C s 82 -0.089273 4 C s 83 -0.073296 4 C s Vector 14 Occ=2.000000D+00 E=-1.010279D+01 MO Center= 2.1D+00, -4.0D-01, 4.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 0.563170 6 C s 137 0.463035 6 C s 95 -0.027926 4 C s 149 0.028021 6 C s Vector 15 Occ=2.000000D+00 E=-1.106627D+00 MO Center= -7.5D-01, 2.4D+00, 7.7D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.402547 10 N s 303 0.265412 12 O s 276 0.252581 11 O s 257 0.218281 10 N s 307 0.203481 12 O s 280 0.190501 11 O s 253 0.162851 10 N s 245 -0.144064 10 N s 311 -0.109199 12 O s 299 -0.094659 12 O s Vector 16 Occ=2.000000D+00 E=-1.103145D+00 MO Center= -8.8D-01, -2.7D+00, -7.7D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.403418 2 N s 60 0.266638 3 O s 6 0.253972 1 O s 41 0.213692 2 N s 64 0.199988 3 O s 10 0.194605 1 O s 37 0.155798 2 N s 29 -0.144268 2 N s 14 -0.101976 1 O s 68 -0.099118 3 O s Vector 17 Occ=2.000000D+00 E=-1.002117D+00 MO Center= 2.1D+00, 1.6D+00, 1.2D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 0.502443 8 O s 199 0.422167 8 O s 191 -0.176458 8 O s 168 0.173813 7 C s 190 -0.109652 8 O s 399 0.088641 17 H s 173 -0.086255 7 C px 226 -0.082199 9 C s 174 -0.078720 7 C py 197 -0.078437 8 O py Vector 18 Occ=2.000000D+00 E=-9.277072D-01 MO Center= -8.2D-01, 1.6D+00, 6.2D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 303 -0.296265 12 O s 276 0.281106 11 O s 357 0.258140 14 O s 307 -0.254431 12 O s 280 0.246032 11 O s 361 0.218052 14 O s 250 -0.117295 10 N px 330 0.107567 13 C s 299 0.103827 12 O s 252 -0.100312 10 N pz Vector 19 Occ=2.000000D+00 E=-9.213136D-01 MO Center= -8.8D-01, -2.2D+00, -6.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.341172 1 O s 60 -0.330786 3 O s 10 0.297842 1 O s 64 -0.288370 3 O s 34 0.160733 2 N px 276 0.121946 11 O s 2 -0.119769 1 O s 56 0.115951 3 O s 303 -0.116112 12 O s 35 -0.110583 2 N py Vector 20 Occ=2.000000D+00 E=-9.121519D-01 MO Center= -8.8D-01, 6.7D-01, -9.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 357 0.418420 14 O s 361 0.355731 14 O s 276 -0.193051 11 O s 280 -0.168553 11 O s 303 0.159067 12 O s 353 -0.147180 14 O s 307 0.140968 12 O s 330 0.140169 13 C s 60 -0.107703 3 O s 64 -0.094523 3 O s Vector 21 Occ=2.000000D+00 E=-7.693625D-01 MO Center= 5.4D-01, -2.9D-01, 4.2D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.216888 4 C s 114 0.210867 5 C s 95 0.204886 4 C s 222 0.197318 9 C s 141 0.175591 6 C s 149 -0.166146 6 C s 168 0.165536 7 C s 41 -0.162794 2 N s 91 0.150454 4 C s 226 0.146350 9 C s Vector 22 Occ=2.000000D+00 E=-7.179601D-01 MO Center= -1.2D-02, 1.4D-01, 1.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 222 0.265616 9 C s 257 -0.247606 10 N s 87 -0.216093 4 C s 41 0.174358 2 N s 114 -0.152865 5 C s 253 0.143813 10 N s 226 0.142199 9 C s 276 -0.126600 11 O s 280 -0.126697 11 O s 251 -0.124259 10 N py Vector 23 Occ=2.000000D+00 E=-6.785937D-01 MO Center= 6.8D-01, -4.8D-01, 9.1D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.280835 6 C s 145 0.158577 6 C s 87 -0.157486 4 C s 168 0.149486 7 C s 41 0.147623 2 N s 37 -0.135898 2 N s 114 0.132291 5 C s 33 -0.116420 2 N s 60 0.113465 3 O s 64 0.111307 3 O s Vector 24 Occ=2.000000D+00 E=-5.919314D-01 MO Center= 4.4D-01, 4.0D-01, 2.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 0.239023 5 C s 168 -0.208746 7 C s 249 0.197977 10 N s 253 0.191478 10 N s 330 -0.178353 13 C s 118 0.154462 5 C s 280 -0.143424 11 O s 276 -0.140187 11 O s 307 -0.134497 12 O s 303 -0.128438 12 O s Vector 25 Occ=2.000000D+00 E=-5.870170D-01 MO Center= 7.3D-02, -3.9D-01, -1.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.267487 13 C s 168 -0.198745 7 C s 33 -0.192974 2 N s 37 -0.193759 2 N s 334 0.157650 13 C s 10 0.146994 1 O s 172 -0.145277 7 C s 6 0.140371 1 O s 64 0.125939 3 O s 89 0.126425 4 C py Vector 26 Occ=2.000000D+00 E=-5.299712D-01 MO Center= 1.2D+00, -7.3D-02, 3.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.227400 6 C s 145 0.207602 6 C s 149 -0.196870 6 C s 95 0.194123 4 C s 114 -0.181372 5 C s 118 -0.151532 5 C s 196 0.140982 8 O px 33 0.122333 2 N s 170 -0.120840 7 C py 64 -0.115963 3 O s Vector 27 Occ=2.000000D+00 E=-4.702028D-01 MO Center= 6.4D-01, 7.2D-01, 4.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 0.187927 8 O px 222 0.166483 9 C s 226 0.157543 9 C s 249 -0.143261 10 N s 253 -0.143148 10 N s 280 0.134738 11 O s 307 0.132940 12 O s 10 -0.130308 1 O s 200 0.128405 8 O px 169 -0.127254 7 C px Vector 28 Occ=2.000000D+00 E=-4.568466D-01 MO Center= 2.9D-01, 7.2D-01, 4.1D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.201392 12 O s 303 0.170260 12 O s 249 -0.165189 10 N s 280 0.153042 11 O s 253 -0.142818 10 N s 276 0.129347 11 O s 334 0.119494 13 C s 196 -0.118270 8 O px 87 -0.117397 4 C s 91 -0.117316 4 C s Vector 29 Occ=2.000000D+00 E=-4.346732D-01 MO Center= -6.5D-01, -1.4D+00, -4.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.351508 6 C s 95 0.338748 4 C s 64 -0.236615 3 O s 10 -0.213319 1 O s 60 -0.199748 3 O s 6 -0.177415 1 O s 33 0.174472 2 N s 37 0.157110 2 N s 61 0.144632 3 O px 35 -0.130398 2 N py Vector 30 Occ=2.000000D+00 E=-4.142141D-01 MO Center= -3.1D-01, 1.4D-02, -1.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.126266 2 N pz 250 -0.122264 10 N px 252 0.112240 10 N pz 340 0.111839 13 C py 10 -0.108371 1 O s 280 -0.107528 11 O s 35 -0.102464 2 N py 333 0.098860 13 C pz 359 0.094921 14 O py 276 -0.092684 11 O s Vector 31 Occ=2.000000D+00 E=-4.041790D-01 MO Center= -1.2D-02, 9.1D-01, 4.5D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 0.216450 10 N pz 95 -0.165806 4 C s 307 -0.156412 12 O s 149 0.137967 6 C s 248 0.137391 10 N pz 303 -0.127646 12 O s 169 -0.126618 7 C px 305 -0.126214 12 O py 256 0.123052 10 N pz 10 0.112976 1 O s Vector 32 Occ=2.000000D+00 E=-4.025223D-01 MO Center= -5.2D-01, -3.0D-01, -3.2D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.218234 2 N pz 251 0.160273 10 N py 32 0.138246 2 N pz 40 0.133082 2 N pz 252 -0.128367 10 N pz 63 0.117484 3 O pz 306 -0.114295 12 O pz 9 0.107461 1 O pz 247 0.101925 10 N py 256 -0.089853 10 N pz Vector 33 Occ=2.000000D+00 E=-3.939265D-01 MO Center= -3.4D-01, -1.6D-01, -8.3D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.181953 11 O s 250 0.166395 10 N px 95 0.138815 4 C s 149 -0.139008 6 C s 276 0.139269 11 O s 87 0.133567 4 C s 34 -0.116077 2 N px 380 -0.113327 15 H s 64 -0.111580 3 O s 332 -0.110248 13 C py Vector 34 Occ=2.000000D+00 E=-3.833897D-01 MO Center= -6.7D-01, -3.0D-01, -2.1D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.260861 6 C s 95 0.252295 4 C s 10 -0.190813 1 O s 280 0.172649 11 O s 307 -0.167524 12 O s 64 0.152660 3 O s 6 -0.144285 1 O s 231 0.134252 9 C px 8 0.132967 1 O py 276 0.127036 11 O s Vector 35 Occ=2.000000D+00 E=-3.776419D-01 MO Center= -7.6D-01, 3.2D-01, -3.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.178544 12 O s 36 0.166864 2 N pz 359 -0.138600 14 O py 358 0.132090 14 O px 361 0.131051 14 O s 306 0.126018 12 O pz 251 -0.124394 10 N py 420 -0.124952 19 H s 303 0.123012 12 O s 333 -0.118624 13 C pz Vector 36 Occ=2.000000D+00 E=-3.658373D-01 MO Center= 3.1D-01, -1.2D+00, -1.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.200772 3 O s 149 0.189204 6 C s 95 -0.180392 4 C s 34 0.168986 2 N px 61 -0.167784 3 O px 199 0.155546 8 O s 116 0.146906 5 C py 197 0.138883 8 O py 60 0.137602 3 O s 380 -0.134017 15 H s Vector 37 Occ=2.000000D+00 E=-3.393749D-01 MO Center= 8.6D-01, 1.9D-02, 5.7D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 142 0.202027 6 C px 390 0.181187 16 H s 331 0.177476 13 C px 138 0.139718 6 C px 389 0.124556 16 H s 327 0.116667 13 C px 146 0.102066 6 C px 41 0.099320 2 N s 410 -0.098477 18 H s 170 0.097776 7 C py Vector 38 Occ=2.000000D+00 E=-3.255147D-01 MO Center= 1.1D+00, 6.4D-01, 4.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.192555 8 O pz 202 0.166325 8 O pz 149 0.151223 6 C s 95 -0.149566 4 C s 171 0.134235 7 C pz 194 0.128218 8 O pz 332 -0.123183 13 C py 197 -0.119411 8 O py 231 -0.096599 9 C px 201 -0.095883 8 O py Vector 39 Occ=2.000000D+00 E=-3.130209D-01 MO Center= 8.8D-01, 7.1D-01, 4.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.316905 6 C s 95 0.313294 4 C s 198 -0.213166 8 O pz 202 -0.186827 8 O pz 332 -0.144067 13 C py 194 -0.142281 8 O pz 171 -0.137984 7 C pz 196 0.126760 8 O px 233 0.126706 9 C pz 200 0.102380 8 O px Vector 40 Occ=2.000000D+00 E=-2.936233D-01 MO Center= 1.3D+00, 2.7D-01, 3.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 197 0.232219 8 O py 201 0.179346 8 O py 199 0.158290 8 O s 193 0.157148 8 O py 115 -0.150376 5 C px 88 0.116209 4 C px 143 0.114370 6 C py 111 -0.105100 5 C px 142 0.104330 6 C px 390 0.104332 16 H s Vector 41 Occ=2.000000D+00 E=-2.684273D-01 MO Center= 8.6D-01, 1.9D-01, -8.4D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.217676 6 C s 95 0.213107 4 C s 360 0.176113 14 O pz 197 -0.157518 8 O py 364 0.148014 14 O pz 170 0.139689 7 C py 199 -0.138828 8 O s 361 -0.133910 14 O s 116 0.133036 5 C py 201 -0.126675 8 O py Vector 42 Occ=2.000000D+00 E=-2.397157D-01 MO Center= -2.2D-01, -2.8D-03, -6.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.210780 4 C s 361 -0.210245 14 O s 149 -0.197662 6 C s 359 0.163519 14 O py 360 0.151608 14 O pz 357 -0.138880 14 O s 363 0.134018 14 O py 364 0.130836 14 O pz 420 0.127639 19 H s 355 0.112607 14 O py Vector 43 Occ=2.000000D+00 E=-2.151414D-01 MO Center= 1.0D+00, -5.0D-01, 5.5D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.211476 5 C pz 144 0.174416 6 C pz 198 -0.161416 8 O pz 121 0.154258 5 C pz 202 -0.148567 8 O pz 148 0.133149 6 C pz 113 0.132390 5 C pz 90 0.121741 4 C pz 149 -0.117395 6 C s 360 0.112334 14 O pz Vector 44 Occ=2.000000D+00 E=-1.846042D-01 MO Center= -8.7D-01, 1.8D+00, 3.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 0.376617 10 N s 278 0.261553 11 O py 282 0.247109 11 O py 274 0.179655 11 O py 305 0.167737 12 O py 284 -0.157196 11 O s 304 -0.153290 12 O px 232 -0.148976 9 C py 308 -0.148934 12 O px 309 0.143764 12 O py Vector 45 Occ=2.000000D+00 E=-1.814587D-01 MO Center= -9.0D-01, -1.9D+00, -6.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.320082 2 N s 62 -0.223974 3 O py 66 -0.213477 3 O py 7 -0.167634 1 O px 8 -0.167434 1 O py 11 -0.167295 1 O px 58 -0.153916 3 O py 12 -0.140674 1 O py 9 -0.127626 1 O pz 97 0.120360 4 C py Vector 46 Occ=2.000000D+00 E=-1.772760D-01 MO Center= -9.3D-01, 1.5D+00, 4.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.272522 4 C s 149 -0.260827 6 C s 279 -0.227943 11 O pz 283 -0.212172 11 O pz 306 0.211209 12 O pz 310 0.188649 12 O pz 275 -0.153577 11 O pz 302 0.141817 12 O pz 9 -0.130834 1 O pz 278 0.128061 11 O py Vector 47 Occ=2.000000D+00 E=-1.760720D-01 MO Center= -9.8D-01, -1.9D+00, -6.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 -0.264856 3 O pz 9 0.242715 1 O pz 67 -0.241082 3 O pz 13 0.222419 1 O pz 59 -0.178327 3 O pz 5 0.162976 1 O pz 257 -0.133303 10 N s 41 0.131248 2 N s 279 -0.121165 11 O pz 283 -0.115115 11 O pz Vector 48 Occ=2.000000D+00 E=-1.629334D-01 MO Center= -8.7D-01, -1.3D-01, -9.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 0.239327 14 O px 362 0.222216 14 O px 359 0.188464 14 O py 363 0.182375 14 O py 354 0.161820 14 O px 62 0.148564 3 O py 66 0.132944 3 O py 355 0.127241 14 O py 63 -0.113819 3 O pz 278 0.100952 11 O py Vector 49 Occ=2.000000D+00 E=-1.569338D-01 MO Center= -7.8D-01, 1.5D+00, 5.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 0.277535 12 O px 308 0.251859 12 O px 278 0.216701 11 O py 282 0.211731 11 O py 300 0.189300 12 O px 62 -0.161585 3 O py 66 -0.152147 3 O py 274 0.146368 11 O py 309 -0.138162 12 O py 305 -0.130840 12 O py Vector 50 Occ=2.000000D+00 E=-1.518656D-01 MO Center= -7.8D-01, -1.6D+00, -5.5D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.318816 6 C s 95 0.296172 4 C s 7 -0.264441 1 O px 62 0.248341 3 O py 11 -0.244712 1 O px 66 0.236007 3 O py 3 -0.180703 1 O px 58 0.168682 3 O py 304 0.135532 12 O px 308 0.126786 12 O px Vector 51 Occ=2.000000D+00 E=-1.368318D-01 MO Center= 4.6D-01, 3.7D-01, 1.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 0.206031 9 C pz 198 -0.159370 8 O pz 202 -0.154391 8 O pz 171 0.151987 7 C pz 90 -0.148606 4 C pz 229 0.140869 9 C pz 175 0.133554 7 C pz 221 0.129787 9 C pz 117 -0.119658 5 C pz 94 -0.118820 4 C pz Vector 52 Occ=2.000000D+00 E=-7.854336D-02 MO Center= 3.8D-01, -3.2D-01, 4.4D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 148 -0.213020 6 C pz 94 0.206084 4 C pz 90 0.202417 4 C pz 144 -0.202422 6 C pz 225 0.162659 9 C pz 229 0.154001 9 C pz 95 0.143553 4 C s 140 -0.129488 6 C pz 152 -0.129371 6 C pz 86 0.128292 4 C pz Vector 53 Occ=0.000000D+00 E= 4.654759D-02 MO Center= 4.2D-02, -1.6D-01, 1.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.260733 5 C pz 175 -0.210430 7 C pz 40 -0.201233 2 N pz 121 0.198431 5 C pz 341 0.182284 13 C pz 36 -0.179871 2 N pz 98 -0.172063 4 C pz 117 0.169972 5 C pz 171 -0.169930 7 C pz 260 0.167739 10 N pz Vector 54 Occ=0.000000D+00 E= 8.071160D-02 MO Center= 4.3D+00, 4.4D-01, 1.3D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 3.949192 16 H s 150 -3.420351 6 C px 95 -3.104745 4 C s 231 -1.643933 9 C px 402 1.311621 17 H s 149 1.259497 6 C s 96 -1.104651 4 C px 176 -0.977301 7 C s 230 -0.977199 9 C s 257 -0.922120 10 N s Vector 55 Occ=0.000000D+00 E= 9.072030D-02 MO Center= -2.6D-01, -1.2D-01, -1.2D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.263586 6 C s 95 -0.966591 4 C s 340 -0.718033 13 C py 392 -0.525717 16 H s 422 0.475773 19 H s 412 -0.458805 18 H s 152 0.452050 6 C pz 177 -0.422247 7 C px 233 -0.415155 9 C pz 178 0.282265 7 C py Vector 56 Occ=0.000000D+00 E= 1.101696D-01 MO Center= 3.6D+00, -1.4D+00, 6.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 4.007831 15 H s 392 3.539228 16 H s 124 3.101321 5 C py 149 -2.531018 6 C s 402 -2.498193 17 H s 150 -2.423941 6 C px 177 2.302380 7 C px 122 -1.619971 5 C s 340 1.522456 13 C py 178 1.278903 7 C py Vector 57 Occ=0.000000D+00 E= 1.259243D-01 MO Center= -1.6D+00, 6.8D-01, -6.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 3.986345 18 H s 95 -3.356061 4 C s 339 2.951223 13 C px 392 -2.958233 16 H s 149 2.464550 6 C s 422 2.054082 19 H s 340 -1.994850 13 C py 150 1.965308 6 C px 338 -1.960404 13 C s 382 1.469047 15 H s Vector 58 Occ=0.000000D+00 E= 1.382558D-01 MO Center= 1.3D+00, -4.4D-01, -2.2D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 6.470766 16 H s 382 -5.660425 15 H s 124 -4.160404 5 C py 150 -3.987826 6 C px 149 -2.944661 6 C s 123 2.387560 5 C px 422 2.172329 19 H s 340 -1.943154 13 C py 402 -1.938037 17 H s 412 -1.799577 18 H s Vector 59 Occ=0.000000D+00 E= 1.456179D-01 MO Center= 3.1D-01, -7.7D-01, 6.3D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 5.470300 15 H s 412 -5.130383 18 H s 392 -4.738341 16 H s 339 -3.950680 13 C px 124 3.637719 5 C py 150 3.168364 6 C px 341 2.134095 13 C pz 123 -2.092045 5 C px 402 2.048458 17 H s 177 -1.989571 7 C px Vector 60 Occ=0.000000D+00 E= 1.671982D-01 MO Center= 1.9D-01, 6.7D-01, 5.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.099505 10 N s 231 5.965204 9 C px 150 5.092217 6 C px 392 -4.080951 16 H s 149 -3.496738 6 C s 412 3.317328 18 H s 177 -3.191836 7 C px 338 -3.202591 13 C s 41 3.162478 2 N s 96 2.810219 4 C px Vector 61 Occ=0.000000D+00 E= 1.709412D-01 MO Center= 7.4D-01, -5.1D-01, 1.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.822698 2 N s 97 2.297315 4 C py 98 -1.423264 4 C pz 95 -1.401860 4 C s 125 1.294046 5 C pz 177 -1.105143 7 C px 341 1.104525 13 C pz 96 1.094796 4 C px 382 1.094232 15 H s 340 -0.963837 13 C py Vector 62 Occ=0.000000D+00 E= 1.752995D-01 MO Center= 9.5D-01, -1.8D-01, -5.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.103850 4 C py 41 3.087170 2 N s 232 2.830397 9 C py 340 -2.732370 13 C py 422 1.447828 19 H s 14 -1.365749 1 O s 42 1.337189 2 N px 341 1.329709 13 C pz 95 -1.317911 4 C s 177 -1.236410 7 C px Vector 63 Occ=0.000000D+00 E= 1.799940D-01 MO Center= 7.7D-01, 2.1D-01, 5.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.764137 6 C s 232 -4.705636 9 C py 41 -3.980842 2 N s 97 -3.567349 4 C py 95 -3.173129 4 C s 257 2.467151 10 N s 233 -2.206951 9 C pz 178 2.062464 7 C py 338 1.946614 13 C s 258 1.692223 10 N px Vector 64 Occ=0.000000D+00 E= 1.840048D-01 MO Center= 3.1D+00, 2.2D-02, 7.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.409760 4 C s 149 -18.635652 6 C s 150 10.958559 6 C px 392 -8.122131 16 H s 231 8.025726 9 C px 97 7.881227 4 C py 96 5.989086 4 C px 41 5.181252 2 N s 177 5.200677 7 C px 340 4.742476 13 C py Vector 65 Occ=0.000000D+00 E= 2.002773D-01 MO Center= 1.1D+00, -9.1D-01, -7.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 1.788274 6 C px 392 -1.689017 16 H s 177 -1.604734 7 C px 125 -1.594531 5 C pz 41 -1.462625 2 N s 341 1.457468 13 C pz 149 1.418991 6 C s 152 1.196356 6 C pz 98 -1.076327 4 C pz 412 -1.052871 18 H s Vector 66 Occ=0.000000D+00 E= 2.063508D-01 MO Center= 6.3D-01, -1.7D-01, 1.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 5.557208 9 C py 95 5.294815 4 C s 257 -5.162333 10 N s 149 -4.489726 6 C s 178 -3.526572 7 C py 341 2.403796 13 C pz 179 -2.268826 7 C pz 412 -2.124681 18 H s 14 -1.673571 1 O s 203 1.655812 8 O s Vector 67 Occ=0.000000D+00 E= 2.106727D-01 MO Center= 2.1D+00, -1.0D+00, 2.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.688005 6 C s 150 6.123587 6 C px 392 -6.143584 16 H s 177 -5.540910 7 C px 382 -4.976038 15 H s 124 -4.408389 5 C py 340 -3.824675 13 C py 95 -2.947032 4 C s 122 2.686188 5 C s 338 2.637487 13 C s Vector 68 Occ=0.000000D+00 E= 2.131325D-01 MO Center= 8.8D-01, 1.2D+00, 3.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.947694 6 C s 95 -3.368805 4 C s 231 -3.132992 9 C px 179 2.751403 7 C pz 177 -2.371103 7 C px 233 -2.073036 9 C pz 311 -1.894757 12 O s 338 1.843855 13 C s 259 1.651007 10 N py 152 -1.634301 6 C pz Vector 69 Occ=0.000000D+00 E= 2.183514D-01 MO Center= 7.5D-01, -1.1D-01, 5.0D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.275017 4 C s 149 -18.431434 6 C s 178 -9.885134 7 C py 257 -5.972877 10 N s 340 5.901655 13 C py 41 -5.750912 2 N s 230 5.050316 9 C s 232 4.763127 9 C py 123 4.328743 5 C px 150 4.289659 6 C px Vector 70 Occ=0.000000D+00 E= 2.321062D-01 MO Center= -9.5D-01, 4.9D-01, -2.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.358594 4 C s 339 -7.228160 13 C px 340 5.820938 13 C py 149 -5.524206 6 C s 412 -4.705973 18 H s 233 -3.403226 9 C pz 341 2.903364 13 C pz 422 -2.341351 19 H s 231 2.279494 9 C px 178 -2.225667 7 C py Vector 71 Occ=0.000000D+00 E= 2.327982D-01 MO Center= 6.1D-01, -4.4D-01, -8.2D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.828788 6 C s 95 -5.234496 4 C s 233 -4.672478 9 C pz 179 4.623494 7 C pz 178 4.284945 7 C py 232 -4.188561 9 C py 257 4.160988 10 N s 123 -2.993008 5 C px 97 -2.896414 4 C py 41 2.421641 2 N s Vector 72 Occ=0.000000D+00 E= 2.420006D-01 MO Center= -3.8D-01, 5.0D-01, -1.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.627722 10 N s 339 -6.756432 13 C px 412 -6.552739 18 H s 232 -5.062943 9 C py 233 3.572474 9 C pz 149 3.269788 6 C s 179 -3.086906 7 C pz 178 2.812923 7 C py 284 -2.583200 11 O s 95 -2.415520 4 C s Vector 73 Occ=0.000000D+00 E= 2.433254D-01 MO Center= -3.6D-01, -1.4D-01, 2.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.737170 10 N s 232 -9.155921 9 C py 97 -7.724029 4 C py 95 -6.382567 4 C s 41 -5.866394 2 N s 149 5.646421 6 C s 178 5.577260 7 C py 123 -5.478413 5 C px 124 5.198741 5 C py 412 4.941067 18 H s Vector 74 Occ=0.000000D+00 E= 2.493986D-01 MO Center= 1.4D+00, -7.5D-01, 1.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -39.521163 6 C s 95 37.653671 4 C s 177 13.141861 7 C px 178 -10.632494 7 C py 123 10.419870 5 C px 231 9.802270 9 C px 340 8.318182 13 C py 41 -6.143405 2 N s 257 5.727723 10 N s 341 5.314259 13 C pz Vector 75 Occ=0.000000D+00 E= 2.527746D-01 MO Center= 8.9D-01, -7.9D-01, 1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.709807 4 C s 41 -9.279001 2 N s 124 9.111681 5 C py 149 -7.922203 6 C s 340 6.795712 13 C py 382 6.822248 15 H s 151 -5.546483 6 C py 150 4.878855 6 C px 392 -3.933958 16 H s 97 -3.716465 4 C py Vector 76 Occ=0.000000D+00 E= 2.585192D-01 MO Center= -7.9D-02, -2.9D-02, 1.7D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -19.418705 6 C s 95 18.713149 4 C s 340 6.744251 13 C py 231 6.462450 9 C px 311 4.996827 12 O s 341 4.907465 13 C pz 177 4.646419 7 C px 98 -4.163108 4 C pz 233 4.129338 9 C pz 123 3.901102 5 C px Vector 77 Occ=0.000000D+00 E= 2.667381D-01 MO Center= 4.0D-01, -6.4D-01, -3.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.685527 4 C s 149 -15.575897 6 C s 232 11.213230 9 C py 231 10.479499 9 C px 150 9.576219 6 C px 178 -9.426616 7 C py 392 -7.797835 16 H s 233 7.167710 9 C pz 382 6.671743 15 H s 339 -5.996110 13 C px Vector 78 Occ=0.000000D+00 E= 2.684738D-01 MO Center= -5.8D-01, -3.9D-01, -3.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -19.805712 6 C s 95 18.707590 4 C s 340 9.096432 13 C py 233 7.720460 9 C pz 341 -7.685378 13 C pz 98 6.806022 4 C pz 177 6.635121 7 C px 41 5.234970 2 N s 124 4.917739 5 C py 178 -4.487232 7 C py Vector 79 Occ=0.000000D+00 E= 2.703210D-01 MO Center= 1.6D+00, -1.0D+00, -3.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.042969 4 C s 149 -10.157956 6 C s 125 7.585167 5 C pz 98 -6.892272 4 C pz 152 -5.539740 6 C pz 341 5.553511 13 C pz 179 5.455214 7 C pz 178 -5.057200 7 C py 232 4.919226 9 C py 150 4.461621 6 C px Vector 80 Occ=0.000000D+00 E= 2.818136D-01 MO Center= 5.8D-01, -1.5D-01, 2.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -11.116853 6 C s 177 10.812502 7 C px 95 10.740058 4 C s 123 6.737877 5 C px 150 -6.703962 6 C px 96 -5.920949 4 C px 124 4.483240 5 C py 258 4.155028 10 N px 231 -3.640792 9 C px 42 3.482981 2 N px Vector 81 Occ=0.000000D+00 E= 2.888678D-01 MO Center= 1.1D+00, -2.4D-02, 5.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.912712 6 C s 177 -6.722609 7 C px 392 -6.600857 16 H s 150 6.447257 6 C px 41 6.246750 2 N s 95 -6.141697 4 C s 14 -3.949579 1 O s 284 3.568370 11 O s 203 3.306034 8 O s 311 -3.276281 12 O s Vector 82 Occ=0.000000D+00 E= 3.020606D-01 MO Center= -1.1D+00, -3.3D-01, -4.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 13.112034 13 C py 95 10.805378 4 C s 42 -10.270895 2 N px 149 -9.918554 6 C s 257 -9.651907 10 N s 68 -9.246914 3 O s 284 7.968615 11 O s 96 6.556338 4 C px 14 6.439663 1 O s 258 6.454286 10 N px Vector 83 Occ=0.000000D+00 E= 3.061271D-01 MO Center= -4.3D-01, 6.1D-02, 3.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -75.965679 6 C s 95 73.530898 4 C s 178 -24.900971 7 C py 231 22.880362 9 C px 177 18.171240 7 C px 232 16.654054 9 C py 340 15.352175 13 C py 123 14.345480 5 C px 233 12.137080 9 C pz 230 10.818452 9 C s Vector 84 Occ=0.000000D+00 E= 3.171435D-01 MO Center= 6.1D-01, 3.1D-01, 2.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.306776 10 N s 232 -7.849259 9 C py 311 -5.750857 12 O s 233 -3.512497 9 C pz 124 -3.428760 5 C py 150 3.285770 6 C px 341 3.065780 13 C pz 259 3.007758 10 N py 392 -2.691135 16 H s 260 2.590074 10 N pz Vector 85 Occ=0.000000D+00 E= 3.226029D-01 MO Center= 2.4D-01, -1.0D-01, -3.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 24.001046 6 C s 95 -18.125534 4 C s 231 -13.111870 9 C px 41 -11.050013 2 N s 97 -8.995214 4 C py 257 -8.973436 10 N s 96 -6.871902 4 C px 150 -5.683186 6 C px 340 -4.508337 13 C py 338 4.217496 13 C s Vector 86 Occ=0.000000D+00 E= 3.283467D-01 MO Center= 2.5D-01, -9.0D-01, 3.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 12.991958 2 N s 97 12.708814 4 C py 232 8.882068 9 C py 340 -7.475466 13 C py 257 -6.885091 10 N s 14 -6.391313 1 O s 124 -5.212628 5 C py 43 -5.158545 2 N py 231 -3.798685 9 C px 96 3.426757 4 C px Vector 87 Occ=0.000000D+00 E= 3.295949D-01 MO Center= -5.4D-02, -3.8D-01, 4.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.405017 4 C s 149 -11.747784 6 C s 41 -8.857931 2 N s 257 -6.944358 10 N s 150 5.859277 6 C px 340 5.571818 13 C py 178 -4.917254 7 C py 231 4.630920 9 C px 232 4.556521 9 C py 230 4.501257 9 C s Vector 88 Occ=0.000000D+00 E= 3.403980D-01 MO Center= 1.0D-01, 1.8D-01, -2.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -13.473170 10 N s 97 13.220689 4 C py 232 12.687448 9 C py 41 12.408226 2 N s 149 -11.999234 6 C s 95 11.349492 4 C s 311 6.130095 12 O s 233 5.879509 9 C pz 96 5.092167 4 C px 340 -4.686435 13 C py Vector 89 Occ=0.000000D+00 E= 3.489989D-01 MO Center= -1.7D-01, -5.6D-01, -6.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 6.500375 6 C px 231 5.397037 9 C px 124 -4.158813 5 C py 149 -3.864484 6 C s 95 3.584335 4 C s 392 -3.485610 16 H s 258 -3.400235 10 N px 257 3.240974 10 N s 96 3.151151 4 C px 284 -3.078605 11 O s Vector 90 Occ=0.000000D+00 E= 3.547356D-01 MO Center= -3.2D-01, -7.8D-02, -5.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.694347 10 N s 340 -4.779434 13 C py 95 -3.793889 4 C s 149 3.394489 6 C s 41 -3.086260 2 N s 98 -1.942642 4 C pz 232 -1.580749 9 C py 150 1.499252 6 C px 43 -1.472035 2 N py 124 -1.414446 5 C py Vector 91 Occ=0.000000D+00 E= 3.617818D-01 MO Center= 1.4D-01, 2.1D-01, -4.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 26.002282 4 C s 149 -23.799668 6 C s 340 10.888872 13 C py 150 10.317366 6 C px 96 7.518912 4 C px 97 7.357684 4 C py 231 7.264908 9 C px 42 -6.942016 2 N px 68 -5.658073 3 O s 178 -5.645325 7 C py Vector 92 Occ=0.000000D+00 E= 3.656747D-01 MO Center= -4.6D-01, 6.5D-02, -3.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.787650 2 N s 232 8.695920 9 C py 149 -7.531955 6 C s 95 7.441534 4 C s 98 6.834926 4 C pz 97 6.419908 4 C py 178 -5.298983 7 C py 257 -4.563861 10 N s 259 -4.326522 10 N py 150 3.771046 6 C px Vector 93 Occ=0.000000D+00 E= 3.727644D-01 MO Center= 9.0D-02, 8.4D-01, 5.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 14.419748 10 N s 232 -6.840953 9 C py 41 5.671423 2 N s 284 -5.613848 11 O s 231 5.280549 9 C px 178 4.725821 7 C py 179 3.924287 7 C pz 258 -3.626154 10 N px 233 -3.518066 9 C pz 230 -3.055553 9 C s Vector 94 Occ=0.000000D+00 E= 3.791479D-01 MO Center= 1.2D-01, 1.8D-01, -7.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 26.341795 6 C s 95 -22.109479 4 C s 177 -12.638352 7 C px 340 -10.261097 13 C py 178 7.818547 7 C py 257 -7.621133 10 N s 123 -6.632467 5 C px 258 -4.949308 10 N px 311 4.605195 12 O s 150 4.158728 6 C px Vector 95 Occ=0.000000D+00 E= 3.847664D-01 MO Center= 2.1D-01, 7.6D-01, 2.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.569843 4 C s 149 -9.976650 6 C s 340 5.602202 13 C py 177 4.394434 7 C px 41 -3.652847 2 N s 150 3.290836 6 C px 311 -2.928453 12 O s 260 2.563016 10 N pz 172 2.169170 7 C s 231 1.949776 9 C px Vector 96 Occ=0.000000D+00 E= 3.894761D-01 MO Center= 1.6D-01, 7.0D-01, 2.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 8.016354 13 C py 95 7.957984 4 C s 149 -5.799876 6 C s 177 5.102743 7 C px 232 -4.381764 9 C py 341 -3.916643 13 C pz 150 3.149968 6 C px 233 2.996189 9 C pz 339 2.800370 13 C px 392 -2.679665 16 H s Vector 97 Occ=0.000000D+00 E= 3.938509D-01 MO Center= 4.9D-01, -1.3D-01, 3.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.706679 4 C s 149 -6.302805 6 C s 340 5.932421 13 C py 124 4.428778 5 C py 41 4.398608 2 N s 178 -3.790044 7 C py 382 3.544397 15 H s 150 3.237811 6 C px 179 -3.053820 7 C pz 258 2.928619 10 N px Vector 98 Occ=0.000000D+00 E= 3.988426D-01 MO Center= 4.7D-01, -4.9D-01, 3.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.490502 6 C s 124 5.688543 5 C py 150 5.150375 6 C px 382 5.034060 15 H s 123 -4.837340 5 C px 392 -4.005569 16 H s 177 -3.574227 7 C px 95 -3.463547 4 C s 179 3.273505 7 C pz 381 2.739544 15 H s Vector 99 Occ=0.000000D+00 E= 4.046709D-01 MO Center= 2.3D-01, 2.7D-01, 3.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 15.425859 6 C s 95 -13.786741 4 C s 257 -10.849410 10 N s 97 -6.928856 4 C py 177 -6.680839 7 C px 98 -5.304778 4 C pz 150 -5.204114 6 C px 231 -4.907464 9 C px 233 -4.652088 9 C pz 96 -3.818930 4 C px Vector 100 Occ=0.000000D+00 E= 4.099123D-01 MO Center= 2.3D-01, -3.5D-01, 1.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.958131 4 C s 340 12.524163 13 C py 149 -12.270216 6 C s 124 7.118382 5 C py 177 7.052574 7 C px 151 -6.835021 6 C py 232 -6.007997 9 C py 41 -5.949074 2 N s 150 5.651578 6 C px 97 -4.638743 4 C py Vector 101 Occ=0.000000D+00 E= 4.144790D-01 MO Center= 2.8D-02, 6.3D-01, 1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -8.384581 6 C s 95 7.854325 4 C s 339 -6.094456 13 C px 150 -4.519410 6 C px 412 -3.730882 18 H s 340 3.388390 13 C py 260 -3.239648 10 N pz 392 3.224421 16 H s 311 3.093856 12 O s 177 2.970480 7 C px Vector 102 Occ=0.000000D+00 E= 4.184554D-01 MO Center= 5.7D-02, -8.2D-01, -1.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 11.042720 6 C px 231 10.892289 9 C px 149 -9.344723 6 C s 95 7.650580 4 C s 392 -6.439755 16 H s 257 6.338346 10 N s 124 5.508567 5 C py 338 -5.526843 13 C s 382 4.484583 15 H s 96 4.279769 4 C px Vector 103 Occ=0.000000D+00 E= 4.265744D-01 MO Center= -3.7D-02, -1.6D-02, 8.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 57.524112 4 C s 149 -53.736210 6 C s 178 -20.094900 7 C py 232 19.216553 9 C py 41 -18.387876 2 N s 177 14.339475 7 C px 231 13.885760 9 C px 230 10.750233 9 C s 97 8.589086 4 C py 123 7.850135 5 C px Vector 104 Occ=0.000000D+00 E= 4.319162D-01 MO Center= -9.6D-02, -5.1D-01, -3.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 11.285562 2 N px 123 8.742782 5 C px 68 7.932802 3 O s 96 -7.532048 4 C px 43 -7.062636 2 N py 149 -6.920885 6 C s 14 -6.805168 1 O s 95 6.133585 4 C s 178 -6.073503 7 C py 232 5.652487 9 C py Vector 105 Occ=0.000000D+00 E= 4.339117D-01 MO Center= -2.2D-01, 1.0D+00, 4.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 28.934666 4 C s 149 -28.365421 6 C s 231 15.001741 9 C px 233 10.140120 9 C pz 258 -10.188639 10 N px 150 9.292929 6 C px 178 -9.212507 7 C py 260 -8.185935 10 N pz 311 7.607476 12 O s 232 6.751153 9 C py Vector 106 Occ=0.000000D+00 E= 4.411168D-01 MO Center= 1.6D-01, -8.0D-01, -2.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 32.600850 6 C s 95 -28.908972 4 C s 177 -13.451496 7 C px 123 -10.902814 5 C px 178 9.579377 7 C py 340 -7.673656 13 C py 150 7.532196 6 C px 233 -7.555256 9 C pz 392 -6.137996 16 H s 231 -5.873795 9 C px Vector 107 Occ=0.000000D+00 E= 4.446049D-01 MO Center= 1.2D-01, -4.4D-01, -2.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 6.971516 4 C pz 203 -7.002904 8 O s 177 6.796252 7 C px 149 -5.953931 6 C s 150 -5.602738 6 C px 44 -5.402746 2 N pz 95 4.486348 4 C s 259 -4.464202 10 N py 340 3.851955 13 C py 392 3.850921 16 H s Vector 108 Occ=0.000000D+00 E= 4.473181D-01 MO Center= 6.3D-02, -3.7D-01, 2.1D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.527248 4 C s 149 -6.487014 6 C s 177 4.687381 7 C px 232 4.280365 9 C py 124 3.907910 5 C py 382 3.637790 15 H s 179 3.375152 7 C pz 259 -3.081214 10 N py 98 -2.810053 4 C pz 341 2.746052 13 C pz Vector 109 Occ=0.000000D+00 E= 4.557685D-01 MO Center= -3.3D-01, 2.5D-01, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.782545 6 C s 95 -8.837309 4 C s 340 7.252743 13 C py 97 -6.575053 4 C py 232 -6.490434 9 C py 233 -6.400358 9 C pz 257 -4.948207 10 N s 178 4.286677 7 C py 231 -4.196846 9 C px 203 3.981932 8 O s Vector 110 Occ=0.000000D+00 E= 4.584895D-01 MO Center= 2.5D-01, -9.9D-02, 4.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 18.790652 6 C s 95 -14.410611 4 C s 124 -9.638685 5 C py 203 -8.600103 8 O s 233 -7.911981 9 C pz 340 -7.583973 13 C py 177 -6.719619 7 C px 178 6.075391 7 C py 382 -5.511952 15 H s 338 5.180697 13 C s Vector 111 Occ=0.000000D+00 E= 4.683041D-01 MO Center= -4.8D-01, 4.6D-01, -4.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 9.083584 13 C px 231 -8.017339 9 C px 179 5.932540 7 C pz 177 4.750082 7 C px 43 -4.330523 2 N py 259 -4.191409 10 N py 68 4.131485 3 O s 258 4.085610 10 N px 233 -4.064107 9 C pz 412 3.999783 18 H s Vector 112 Occ=0.000000D+00 E= 4.739867D-01 MO Center= -1.1D-01, -3.4D-02, 1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.083333 4 C s 149 -10.978255 6 C s 258 -7.046302 10 N px 150 6.713344 6 C px 42 -6.531967 2 N px 96 6.195921 4 C px 231 5.944304 9 C px 151 -5.477874 6 C py 98 5.383093 4 C pz 284 -5.380979 11 O s Vector 113 Occ=0.000000D+00 E= 4.798954D-01 MO Center= -3.3D-01, 4.0D-01, 3.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 9.218450 9 C py 259 -8.163589 10 N py 95 -7.262340 4 C s 340 -6.643071 13 C py 149 6.048471 6 C s 177 -5.062229 7 C px 338 -4.287931 13 C s 311 4.199169 12 O s 43 3.933712 2 N py 339 -3.627240 13 C px Vector 114 Occ=0.000000D+00 E= 4.847338D-01 MO Center= -6.7D-01, 7.5D-03, -3.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -58.967996 6 C s 95 56.212819 4 C s 231 26.155321 9 C px 178 -16.841769 7 C py 340 16.868250 13 C py 150 11.770627 6 C px 177 9.656900 7 C px 232 9.703757 9 C py 338 -8.972433 13 C s 96 8.278366 4 C px Vector 115 Occ=0.000000D+00 E= 4.860795D-01 MO Center= 5.3D-01, 1.2D+00, 5.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 178 10.124601 7 C py 95 -7.408290 4 C s 203 -7.095294 8 O s 232 -6.515304 9 C py 149 6.042946 6 C s 124 4.459487 5 C py 123 -4.381259 5 C px 230 -3.820606 9 C s 257 3.646159 10 N s 382 3.201600 15 H s Vector 116 Occ=0.000000D+00 E= 4.948080D-01 MO Center= -1.5D-01, -8.8D-02, -3.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.370650 6 C s 95 -8.777513 4 C s 203 6.535226 8 O s 124 -4.403726 5 C py 177 -4.420304 7 C px 42 -4.350366 2 N px 340 -4.268749 13 C py 341 -4.107042 13 C pz 401 -4.120262 17 H s 231 -4.041979 9 C px Vector 117 Occ=0.000000D+00 E= 5.063900D-01 MO Center= -2.5D-01, -3.8D-01, -5.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.357226 2 N py 14 5.976157 1 O s 340 5.972484 13 C py 421 -5.546920 19 H s 260 4.683214 10 N pz 97 -4.250546 4 C py 365 3.793905 14 O s 95 3.699796 4 C s 232 -3.571962 9 C py 41 -3.464920 2 N s Vector 118 Occ=0.000000D+00 E= 5.114768D-01 MO Center= -3.8D-01, -6.4D-01, -5.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -27.877475 6 C s 95 27.717192 4 C s 177 11.469809 7 C px 232 10.780620 9 C py 97 10.415129 4 C py 43 -8.164362 2 N py 178 -7.168325 7 C py 233 6.163231 9 C pz 14 -5.605202 1 O s 123 5.435355 5 C px Vector 119 Occ=0.000000D+00 E= 5.178364D-01 MO Center= 1.2D-01, 2.8D-02, -6.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 10.463744 13 C py 95 7.498810 4 C s 97 -6.874551 4 C py 41 -6.115413 2 N s 203 -6.038253 8 O s 96 -5.645065 4 C px 177 5.431007 7 C px 68 5.206670 3 O s 124 5.058069 5 C py 42 4.957108 2 N px Vector 120 Occ=0.000000D+00 E= 5.336930D-01 MO Center= 3.0D-01, 1.2D+00, 8.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 28.098138 4 C s 149 -24.302977 6 C s 257 -16.725400 10 N s 232 15.971552 9 C py 178 -11.253853 7 C py 259 -8.847297 10 N py 233 8.425745 9 C pz 311 8.065338 12 O s 150 6.723268 6 C px 230 6.723996 9 C s Vector 121 Occ=0.000000D+00 E= 5.433719D-01 MO Center= 1.5D-01, 9.5D-02, 2.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 17.952249 4 C s 149 -17.642973 6 C s 257 -10.898657 10 N s 41 8.329707 2 N s 340 7.987397 13 C py 284 6.375665 11 O s 178 -5.994595 7 C py 68 -5.876980 3 O s 232 5.632933 9 C py 177 5.315902 7 C px Vector 122 Occ=0.000000D+00 E= 5.464665D-01 MO Center= -2.6D-01, -7.4D-01, -8.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -40.941898 6 C s 95 39.808839 4 C s 231 12.355383 9 C px 178 -11.967410 7 C py 177 11.646153 7 C px 232 10.973515 9 C py 341 8.597905 13 C pz 365 7.598315 14 O s 233 7.548792 9 C pz 340 6.866758 13 C py Vector 123 Occ=0.000000D+00 E= 5.546470D-01 MO Center= -7.1D-01, -3.7D-01, -2.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 22.734076 2 N s 14 -9.397178 1 O s 257 9.273028 10 N s 68 -8.822018 3 O s 95 -8.844250 4 C s 149 6.762705 6 C s 284 -6.628787 11 O s 311 -4.674341 12 O s 341 -3.968464 13 C pz 232 -3.877232 9 C py Vector 124 Occ=0.000000D+00 E= 5.582096D-01 MO Center= -1.1D+00, -3.5D-02, -3.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 17.338037 10 N s 41 12.895440 2 N s 232 -10.656587 9 C py 95 -8.021865 4 C s 178 7.650094 7 C py 284 -6.850863 11 O s 339 6.830918 13 C px 97 6.590753 4 C py 68 -5.399501 3 O s 42 -4.854738 2 N px Vector 125 Occ=0.000000D+00 E= 5.733304D-01 MO Center= -3.9D-01, 1.1D+00, -6.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 15.567699 14 O s 149 -13.932521 6 C s 257 12.344337 10 N s 95 11.302103 4 C s 231 8.932018 9 C px 421 -8.140095 19 H s 258 -6.149894 10 N px 284 -6.099117 11 O s 340 -4.930681 13 C py 341 4.943028 13 C pz Vector 126 Occ=0.000000D+00 E= 5.807029D-01 MO Center= -3.6D-01, 3.0D-01, -5.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 27.857801 10 N s 41 -17.654554 2 N s 232 -13.455262 9 C py 284 -12.101356 11 O s 311 -10.912512 12 O s 14 10.173392 1 O s 97 -9.552229 4 C py 259 5.755454 10 N py 43 5.253336 2 N py 421 4.381909 19 H s Vector 127 Occ=0.000000D+00 E= 5.995678D-01 MO Center= 3.3D-01, -2.3D-01, 1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -37.080433 6 C s 95 35.579211 4 C s 41 -16.954702 2 N s 178 -12.249458 7 C py 232 11.237831 9 C py 231 10.792600 9 C px 68 8.557336 3 O s 177 8.084913 7 C px 311 7.696202 12 O s 230 6.211046 9 C s Vector 128 Occ=0.000000D+00 E= 6.218126D-01 MO Center= 1.1D+00, -2.4D-01, 1.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.315089 6 C s 95 -9.675847 4 C s 284 6.773685 11 O s 68 -5.330345 3 O s 14 5.184869 1 O s 232 -5.193261 9 C py 311 -5.038993 12 O s 43 4.851625 2 N py 97 -4.563533 4 C py 42 -4.382121 2 N px Vector 129 Occ=0.000000D+00 E= 6.377904D-01 MO Center= 5.0D-01, -2.4D-01, 3.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -12.724455 12 O s 68 12.254055 3 O s 149 -11.744240 6 C s 42 9.885818 2 N px 257 9.209285 10 N s 95 8.812855 4 C s 258 8.018891 10 N px 177 7.900112 7 C px 14 -7.451198 1 O s 150 -6.374405 6 C px Vector 130 Occ=0.000000D+00 E= 6.445230D-01 MO Center= 7.4D-01, 6.6D-01, 4.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 14.966424 12 O s 284 -11.434555 11 O s 258 -8.759743 10 N px 260 -7.674173 10 N pz 340 -6.804167 13 C py 41 6.768258 2 N s 97 6.517405 4 C py 259 -5.975216 10 N py 68 -5.713708 3 O s 232 5.140644 9 C py Vector 131 Occ=0.000000D+00 E= 6.479727D-01 MO Center= 5.7D-01, -8.1D-01, 4.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.080080 3 O s 150 9.927220 6 C px 42 7.825272 2 N px 14 -7.385765 1 O s 43 -6.779107 2 N py 392 -6.507181 16 H s 95 5.953831 4 C s 149 -5.592078 6 C s 118 5.413191 5 C s 172 5.424693 7 C s Vector 132 Occ=0.000000D+00 E= 6.635507D-01 MO Center= 5.7D-01, 2.2D-01, -2.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 6.726653 13 C py 95 5.733252 4 C s 257 5.639078 10 N s 149 -5.587357 6 C s 150 5.080210 6 C px 68 -4.581406 3 O s 42 -4.465754 2 N px 311 -4.415710 12 O s 41 3.983412 2 N s 96 3.271905 4 C px Vector 133 Occ=0.000000D+00 E= 6.756402D-01 MO Center= 5.8D-01, -1.2D-01, 8.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 8.117367 11 O s 340 -7.100647 13 C py 257 -6.320428 10 N s 14 -5.528134 1 O s 97 5.283401 4 C py 232 4.888940 9 C py 43 -4.762807 2 N py 68 4.214952 3 O s 42 3.989867 2 N px 150 3.731354 6 C px Vector 134 Occ=0.000000D+00 E= 6.824998D-01 MO Center= -4.3D-02, 1.4D-01, 3.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -24.909523 6 C s 95 24.643638 4 C s 311 -13.742990 12 O s 284 13.003021 11 O s 14 12.758242 1 O s 68 -12.443501 3 O s 340 11.714341 13 C py 42 -10.650219 2 N px 258 9.626160 10 N px 178 -9.412619 7 C py Vector 135 Occ=0.000000D+00 E= 6.873132D-01 MO Center= 5.0D-01, -8.0D-01, -1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 15.930429 6 C s 14 14.890409 1 O s 95 -14.329623 4 C s 68 -11.436446 3 O s 42 -9.757668 2 N px 43 8.950453 2 N py 178 6.943165 7 C py 232 -6.431358 9 C py 123 -6.368211 5 C px 97 -5.678440 4 C py Vector 136 Occ=0.000000D+00 E= 6.964189D-01 MO Center= 3.0D-01, -5.8D-01, -1.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -17.936888 6 C s 95 16.712566 4 C s 97 7.804009 4 C py 14 -7.548237 1 O s 41 5.555530 2 N s 232 5.351613 9 C py 421 -5.357489 19 H s 178 -5.230397 7 C py 123 4.931305 5 C px 177 4.590413 7 C px Vector 137 Occ=0.000000D+00 E= 7.001082D-01 MO Center= 1.1D+00, -5.7D-01, 1.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 9.440852 6 C s 95 -8.830843 4 C s 41 -8.456243 2 N s 232 -6.425826 9 C py 97 -6.301029 4 C py 257 4.559479 10 N s 14 4.297690 1 O s 98 -4.173909 4 C pz 311 -4.030769 12 O s 96 -3.655171 4 C px Vector 138 Occ=0.000000D+00 E= 7.112312D-01 MO Center= 3.9D-01, 5.5D-01, 3.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 9.414158 6 C s 95 -8.227293 4 C s 41 -7.753273 2 N s 257 -5.472902 10 N s 177 -4.606012 7 C px 97 -4.318052 4 C py 336 -3.992791 13 C py 284 3.310546 11 O s 68 3.196788 3 O s 340 -3.082076 13 C py Vector 139 Occ=0.000000D+00 E= 7.201508D-01 MO Center= 4.5D-01, -6.2D-01, 1.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 6.748345 2 N s 340 -6.695573 13 C py 95 -5.953171 4 C s 14 -5.564178 1 O s 311 4.751095 12 O s 43 -4.562766 2 N py 258 -4.464165 10 N px 97 4.390299 4 C py 177 -3.946130 7 C px 284 -3.523894 11 O s Vector 140 Occ=0.000000D+00 E= 7.243616D-01 MO Center= 1.0D+00, 3.5D-01, 4.0D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 231 6.077628 9 C px 118 -5.420904 5 C s 177 -3.788116 7 C px 150 3.579392 6 C px 258 -3.581654 10 N px 145 3.520466 6 C s 147 -3.061791 6 C py 96 3.019022 4 C px 120 -3.019577 5 C py 178 -2.929070 7 C py Vector 141 Occ=0.000000D+00 E= 7.470772D-01 MO Center= 1.9D-01, -1.3D-01, 1.8D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.302261 4 C s 149 -18.644778 6 C s 340 8.969358 13 C py 257 -8.914430 10 N s 177 7.822613 7 C px 284 5.807560 11 O s 178 -5.462925 7 C py 232 4.407807 9 C py 258 4.262592 10 N px 41 -4.197313 2 N s Vector 142 Occ=0.000000D+00 E= 7.527848D-01 MO Center= 1.0D+00, -3.6D-01, 1.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.731533 4 C s 149 -6.027378 6 C s 14 5.598842 1 O s 124 4.141187 5 C py 42 -4.074532 2 N px 172 -4.037839 7 C s 43 3.529086 2 N py 91 3.530603 4 C s 147 3.364128 6 C py 68 -3.138211 3 O s Vector 143 Occ=0.000000D+00 E= 7.599902D-01 MO Center= 9.6D-03, -2.6D-02, -2.3D-03, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.098976 4 C s 149 -13.072980 6 C s 340 9.217108 13 C py 68 -6.073714 3 O s 14 5.115697 1 O s 42 -5.108969 2 N px 231 3.910321 9 C px 177 3.877014 7 C px 150 3.573428 6 C px 339 -3.396723 13 C px Vector 144 Occ=0.000000D+00 E= 7.774272D-01 MO Center= 1.0D-01, -8.6D-02, -2.7D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.712417 4 C s 149 -14.621866 6 C s 284 8.355248 11 O s 177 8.114439 7 C px 41 -7.308432 2 N s 311 -6.827351 12 O s 340 6.563642 13 C py 258 6.273257 10 N px 260 5.391662 10 N pz 150 -4.895564 6 C px Vector 145 Occ=0.000000D+00 E= 7.898065D-01 MO Center= -2.9D-01, -1.9D-01, 1.6D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.985408 6 C s 411 -5.893490 18 H s 95 -5.782763 4 C s 233 -4.691189 9 C pz 97 4.581973 4 C py 177 -4.380576 7 C px 41 4.014570 2 N s 232 -3.958726 9 C py 339 -3.944268 13 C px 340 -3.913917 13 C py Vector 146 Occ=0.000000D+00 E= 7.977880D-01 MO Center= -1.2D-01, 1.7D-01, -1.6D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.769257 10 N s 233 4.311480 9 C pz 149 -4.272799 6 C s 260 -4.016620 10 N pz 259 -3.703970 10 N py 338 -3.409602 13 C s 228 -3.340299 9 C py 284 -3.345856 11 O s 341 -3.165101 13 C pz 95 3.079277 4 C s Vector 147 Occ=0.000000D+00 E= 8.050078D-01 MO Center= 5.6D-01, -6.4D-01, 2.0D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.073018 10 N s 41 5.214582 2 N s 227 4.466427 9 C px 232 -3.260924 9 C py 93 2.843134 4 C py 411 -2.765861 18 H s 172 -2.738671 7 C s 173 2.659941 7 C px 68 -2.580975 3 O s 341 2.588534 13 C pz Vector 148 Occ=0.000000D+00 E= 8.101562D-01 MO Center= 8.8D-01, -8.0D-01, -7.3D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.138427 2 N s 97 6.683892 4 C py 124 -5.393848 5 C py 340 -5.320557 13 C py 381 -3.997048 15 H s 14 -3.860343 1 O s 123 3.506670 5 C px 150 -3.510572 6 C px 232 3.409913 9 C py 119 3.333558 5 C px Vector 149 Occ=0.000000D+00 E= 8.276094D-01 MO Center= 6.2D-01, -5.5D-01, 1.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -6.226279 10 N s 124 5.896298 5 C py 381 4.828860 15 H s 120 4.171022 5 C py 41 -3.342762 2 N s 365 3.304649 14 O s 382 3.234750 15 H s 123 -3.098349 5 C px 226 -3.029083 9 C s 232 2.822261 9 C py Vector 150 Occ=0.000000D+00 E= 8.311076D-01 MO Center= -1.4D-01, -7.4D-02, -4.6D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.833928 13 C s 257 3.228241 10 N s 227 3.034386 9 C px 172 -2.479866 7 C s 150 -2.195954 6 C px 411 -2.002109 18 H s 120 -1.922622 5 C py 253 1.885927 10 N s 173 1.763022 7 C px 381 -1.763390 15 H s Vector 151 Occ=0.000000D+00 E= 8.456900D-01 MO Center= 8.6D-01, -4.1D-01, -5.4D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 9.642669 6 C px 95 8.589382 4 C s 149 -6.673606 6 C s 145 -5.310828 6 C s 146 5.179309 6 C px 392 -5.109261 16 H s 123 -5.058334 5 C px 42 -4.979279 2 N px 93 -4.734875 4 C py 41 -4.602311 2 N s Vector 152 Occ=0.000000D+00 E= 8.558353D-01 MO Center= 1.7D+00, 4.4D-01, 5.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 10.177911 6 C px 95 8.651297 4 C s 231 8.305613 9 C px 149 -7.008314 6 C s 392 -4.519675 16 H s 391 -4.310398 16 H s 145 4.115779 6 C s 258 -3.632792 10 N px 96 3.481163 4 C px 118 3.294647 5 C s Vector 153 Occ=0.000000D+00 E= 8.761623D-01 MO Center= 1.2D+00, 7.3D-01, 7.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.709753 10 N s 95 -4.545106 4 C s 150 -3.690154 6 C px 149 3.365043 6 C s 97 -3.196965 4 C py 124 2.982822 5 C py 145 -2.912881 6 C s 259 -2.867308 10 N py 258 2.667900 10 N px 228 -2.486689 9 C py Vector 154 Occ=0.000000D+00 E= 8.861576D-01 MO Center= 5.8D-01, 1.9D-01, 6.9D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.083194 6 C s 41 4.966532 2 N s 227 -4.955055 9 C px 173 -4.503325 7 C px 365 -4.409937 14 O s 229 -3.245024 9 C pz 68 -3.014992 3 O s 336 -2.721090 13 C py 95 2.638696 4 C s 421 2.236756 19 H s Vector 155 Occ=0.000000D+00 E= 9.000894D-01 MO Center= 1.4D+00, -7.8D-01, 2.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.510363 6 C s 119 -5.424375 5 C px 147 -5.212849 6 C py 124 -4.008868 5 C py 284 -3.302466 11 O s 92 -3.217432 4 C px 150 3.142542 6 C px 118 -2.952796 5 C s 258 -2.870110 10 N px 391 -2.741526 16 H s Vector 156 Occ=0.000000D+00 E= 9.072836D-01 MO Center= 9.5D-01, -3.4D-01, 8.4D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.886514 6 C s 95 -10.172661 4 C s 227 -8.271522 9 C px 118 7.535346 5 C s 257 -7.195081 10 N s 173 -6.466158 7 C px 177 -6.486178 7 C px 147 5.623495 6 C py 91 -5.217899 4 C s 203 4.848841 8 O s Vector 157 Occ=0.000000D+00 E= 9.295176D-01 MO Center= 7.9D-01, 7.2D-01, 4.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.932502 10 N s 226 -7.586400 9 C s 95 -6.726138 4 C s 232 -6.498453 9 C py 149 4.493519 6 C s 311 -4.405971 12 O s 233 -2.797753 9 C pz 97 -2.740065 4 C py 178 2.470793 7 C py 145 2.395785 6 C s Vector 158 Occ=0.000000D+00 E= 9.352512D-01 MO Center= 1.1D+00, -4.2D-01, 7.4D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -16.995575 6 C s 95 16.089340 4 C s 118 10.882988 5 C s 150 7.187234 6 C px 231 7.151083 9 C px 257 7.121621 10 N s 92 -6.505684 4 C px 172 -6.000051 7 C s 226 -5.137224 9 C s 334 -4.686517 13 C s Vector 159 Occ=0.000000D+00 E= 9.466910D-01 MO Center= -9.9D-02, -3.7D-01, -5.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.750610 4 C s 149 -13.579548 6 C s 41 -10.346062 2 N s 118 7.754348 5 C s 92 -7.418168 4 C px 91 6.193153 4 C s 336 5.323581 13 C py 145 -5.176207 6 C s 43 -4.759415 2 N py 178 -4.432529 7 C py Vector 160 Occ=0.000000D+00 E= 9.672305D-01 MO Center= 9.1D-01, 2.1D-01, 4.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.325922 4 C s 149 -7.537036 6 C s 91 6.550590 4 C s 172 6.044491 7 C s 41 -5.742308 2 N s 177 5.368675 7 C px 203 -5.240561 8 O s 228 -3.663229 9 C py 226 -2.979739 9 C s 119 2.878833 5 C px Vector 161 Occ=0.000000D+00 E= 9.738469D-01 MO Center= 3.4D-01, -1.2D+00, -2.9D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 9.607256 2 N s 91 -8.944713 4 C s 93 7.113743 4 C py 119 -5.141420 5 C px 334 -4.476866 13 C s 92 -4.276614 4 C px 97 4.211425 4 C py 118 4.029723 5 C s 258 -3.337592 10 N px 340 -3.195395 13 C py Vector 162 Occ=0.000000D+00 E= 9.837760D-01 MO Center= 3.8D-01, 1.0D-01, 1.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 12.766049 9 C s 95 8.158193 4 C s 149 -6.981393 6 C s 173 5.846305 7 C px 172 -5.665587 7 C s 91 5.095570 4 C s 232 4.681481 9 C py 257 -4.619877 10 N s 93 4.392057 4 C py 178 -3.893568 7 C py Vector 163 Occ=0.000000D+00 E= 9.920389D-01 MO Center= 1.3D+00, 8.2D-02, 2.7D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 173 -10.184934 7 C px 95 9.296261 4 C s 149 -7.996041 6 C s 91 7.339899 4 C s 147 7.331397 6 C py 203 6.594431 8 O s 172 -6.263030 7 C s 145 6.023301 6 C s 119 5.946312 5 C px 93 -5.486220 4 C py Vector 164 Occ=0.000000D+00 E= 1.005485D+00 MO Center= 4.6D-02, 7.0D-01, 2.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.949709 6 C s 228 -7.686056 9 C py 118 -7.145682 5 C s 174 6.215400 7 C py 95 -5.082756 4 C s 149 5.103867 6 C s 334 -4.954061 13 C s 92 4.156874 4 C px 229 -3.360421 9 C pz 203 -3.298100 8 O s Vector 165 Occ=0.000000D+00 E= 1.013522D+00 MO Center= 6.9D-02, -1.9D-01, -3.1D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.692501 13 C s 118 -5.007856 5 C s 232 4.736511 9 C py 257 -4.566041 10 N s 92 4.403834 4 C px 93 -3.992917 4 C py 41 -3.647391 2 N s 336 -3.158291 13 C py 339 -3.098659 13 C px 340 -3.094235 13 C py Vector 166 Occ=0.000000D+00 E= 1.019350D+00 MO Center= -1.5D-01, -8.3D-01, -3.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -18.955656 6 C s 95 18.318263 4 C s 177 6.177983 7 C px 41 -5.569090 2 N s 91 5.233151 4 C s 178 -5.186818 7 C py 231 5.034076 9 C px 123 4.032159 5 C px 93 -4.009629 4 C py 118 3.865560 5 C s Vector 167 Occ=0.000000D+00 E= 1.027204D+00 MO Center= -6.7D-01, -2.0D-01, 5.1D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -16.015453 6 C s 95 14.877590 4 C s 231 6.061757 9 C px 232 4.794003 9 C py 177 4.247263 7 C px 178 -4.151359 7 C py 98 3.435498 4 C pz 97 3.238108 4 C py 150 3.082205 6 C px 259 -2.905123 10 N py Vector 168 Occ=0.000000D+00 E= 1.030176D+00 MO Center= 1.1D-01, 9.3D-01, 1.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 13.615049 6 C s 95 -10.961923 4 C s 257 -7.805547 10 N s 177 -6.430554 7 C px 203 5.604255 8 O s 174 -5.460368 7 C py 340 -4.709202 13 C py 226 4.158223 9 C s 231 -3.629520 9 C px 233 -3.436160 9 C pz Vector 169 Occ=0.000000D+00 E= 1.054108D+00 MO Center= 1.4D-01, 5.9D-01, 5.0D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.523008 7 C s 203 -7.038810 8 O s 174 5.862236 7 C py 227 -4.402158 9 C px 95 4.076757 4 C s 229 -2.861019 9 C pz 149 -2.494402 6 C s 175 2.436738 7 C pz 228 -2.321939 9 C py 199 -2.069077 8 O s Vector 170 Occ=0.000000D+00 E= 1.069644D+00 MO Center= -2.2D-01, -1.0D+00, -1.8D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.132665 2 N s 226 7.396801 9 C s 172 -5.877359 7 C s 95 -5.431111 4 C s 149 5.257378 6 C s 68 -4.252231 3 O s 173 3.380547 7 C px 340 3.210795 13 C py 145 3.095883 6 C s 284 2.687784 11 O s Vector 171 Occ=0.000000D+00 E= 1.090710D+00 MO Center= 2.1D-01, 8.6D-01, 3.2D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.258902 10 N s 226 6.469354 9 C s 365 -3.748900 14 O s 95 -3.618710 4 C s 334 -3.262105 13 C s 149 3.029872 6 C s 311 -3.003941 12 O s 228 -2.721575 9 C py 145 2.609685 6 C s 337 -2.598639 13 C pz Vector 172 Occ=0.000000D+00 E= 1.096435D+00 MO Center= 5.4D-01, -4.5D-01, 1.5D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.293850 4 C s 149 -11.572557 6 C s 91 -8.644235 4 C s 334 8.038496 13 C s 41 -7.484618 2 N s 178 -5.317205 7 C py 93 -4.093329 4 C py 120 4.076735 5 C py 231 4.088775 9 C px 232 3.910267 9 C py Vector 173 Occ=0.000000D+00 E= 1.114653D+00 MO Center= 5.6D-01, 7.7D-01, 3.6D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.458234 6 C s 118 -7.952196 5 C s 257 6.667538 10 N s 174 6.530002 7 C py 173 -5.847587 7 C px 91 5.708954 4 C s 227 -4.556641 9 C px 334 -4.319919 13 C s 284 -4.293975 11 O s 340 -4.192814 13 C py Vector 174 Occ=0.000000D+00 E= 1.127138D+00 MO Center= 4.3D-01, -1.7D-01, 1.9D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 8.890725 5 C s 91 -6.666299 4 C s 149 -6.403050 6 C s 95 6.301726 4 C s 145 -4.341543 6 C s 119 -4.102229 5 C px 92 -3.848042 4 C px 146 3.224028 6 C px 340 3.078590 13 C py 41 -2.847424 2 N s Vector 175 Occ=0.000000D+00 E= 1.139589D+00 MO Center= 7.5D-01, -2.8D-01, 4.5D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 13.012686 6 C s 172 -12.452318 7 C s 226 10.001244 9 C s 91 8.507835 4 C s 118 -8.315220 5 C s 146 -7.665171 6 C px 95 7.579691 4 C s 149 -7.017586 6 C s 334 -6.974372 13 C s 174 6.856891 7 C py Vector 176 Occ=0.000000D+00 E= 1.155881D+00 MO Center= 2.6D-01, 6.7D-01, 1.3D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -15.507268 6 C s 95 15.309881 4 C s 172 -12.184452 7 C s 226 9.986944 9 C s 178 -6.088480 7 C py 91 5.893753 4 C s 173 5.838304 7 C px 118 -5.762223 5 C s 227 5.765881 9 C px 340 5.019141 13 C py Vector 177 Occ=0.000000D+00 E= 1.161447D+00 MO Center= -3.0D-02, -1.1D-01, -9.2D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 9.460054 13 C s 227 6.748493 9 C px 172 -5.324581 7 C s 118 4.379307 5 C s 174 -4.128203 7 C py 229 3.807960 9 C pz 173 3.734060 7 C px 145 -3.688791 6 C s 91 -3.447235 4 C s 336 3.145752 13 C py Vector 178 Occ=0.000000D+00 E= 1.191790D+00 MO Center= -2.8D-01, 4.0D-01, -4.0D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 13.025556 9 C s 172 -10.232613 7 C s 334 -5.462615 13 C s 95 -5.137057 4 C s 91 4.790455 4 C s 173 4.539392 7 C px 335 -4.427788 13 C px 227 4.255616 9 C px 149 3.830455 6 C s 118 -3.078601 5 C s Vector 179 Occ=0.000000D+00 E= 1.204406D+00 MO Center= -1.5D-02, -2.9D-01, -1.0D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 6.043733 6 C s 172 -4.060647 7 C s 311 -3.699662 12 O s 149 -3.363254 6 C s 95 3.303527 4 C s 91 3.226345 4 C s 226 2.997938 9 C s 257 2.987820 10 N s 336 2.952592 13 C py 334 -2.929305 13 C s Vector 180 Occ=0.000000D+00 E= 1.213460D+00 MO Center= 3.4D-02, 5.6D-02, -7.9D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 12.199157 5 C s 145 -12.151683 6 C s 120 4.958087 5 C py 146 4.452495 6 C px 92 -4.092462 4 C px 41 -3.541959 2 N s 174 -3.447377 7 C py 336 3.431709 13 C py 91 -2.927533 4 C s 253 2.892637 10 N s Vector 181 Occ=0.000000D+00 E= 1.224276D+00 MO Center= -3.6D-01, -4.8D-03, 3.3D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 7.881158 4 C s 95 -7.917309 4 C s 149 7.624276 6 C s 118 -7.370956 5 C s 41 4.433803 2 N s 145 4.238280 6 C s 253 4.028337 10 N s 178 3.809473 7 C py 311 -3.823922 12 O s 231 -3.607382 9 C px Vector 182 Occ=0.000000D+00 E= 1.225637D+00 MO Center= -3.0D-01, -1.2D+00, -2.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -15.385626 6 C s 95 14.893505 4 C s 118 7.078826 5 C s 145 -6.559039 6 C s 91 -5.711129 4 C s 177 5.564936 7 C px 37 -5.374862 2 N s 41 -5.269026 2 N s 226 4.283257 9 C s 120 4.179600 5 C py Vector 183 Occ=0.000000D+00 E= 1.235871D+00 MO Center= -2.3D-01, 2.9D-01, 1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 -5.621084 7 C s 95 5.184771 4 C s 149 -4.985623 6 C s 334 4.264794 13 C s 145 3.550173 6 C s 118 -3.473420 5 C s 226 3.129740 9 C s 340 2.876924 13 C py 311 -2.660732 12 O s 365 -2.308001 14 O s Vector 184 Occ=0.000000D+00 E= 1.241889D+00 MO Center= 3.5D-01, 5.8D-01, 4.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.773789 4 C s 311 3.736313 12 O s 334 -3.505510 13 C s 95 3.006828 4 C s 149 -3.014458 6 C s 14 2.702496 1 O s 93 2.657594 4 C py 227 2.608195 9 C px 41 -2.557280 2 N s 203 -2.537060 8 O s Vector 185 Occ=0.000000D+00 E= 1.253313D+00 MO Center= 7.3D-01, 8.6D-01, 5.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -14.145931 6 C s 95 13.571891 4 C s 172 -9.295968 7 C s 178 -8.304699 7 C py 232 7.650718 9 C py 257 -4.807990 10 N s 203 4.426822 8 O s 145 3.948169 6 C s 365 3.833421 14 O s 231 3.745279 9 C px Vector 186 Occ=0.000000D+00 E= 1.254983D+00 MO Center= -3.4D-01, -1.1D+00, -2.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.054955 6 C s 118 -9.548322 5 C s 91 9.136091 4 C s 149 -7.882236 6 C s 95 6.743526 4 C s 334 -6.070114 13 C s 172 -4.262475 7 C s 37 -4.239799 2 N s 146 -3.789060 6 C px 174 3.477809 7 C py Vector 187 Occ=0.000000D+00 E= 1.256436D+00 MO Center= -2.8D-01, -1.1D+00, -3.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.837540 5 C s 91 -8.821278 4 C s 145 -6.784072 6 C s 92 -3.562761 4 C px 340 -3.326277 13 C py 119 -3.185677 5 C px 146 3.156615 6 C px 93 -3.011962 4 C py 120 3.012577 5 C py 68 -2.863425 3 O s Vector 188 Occ=0.000000D+00 E= 1.264853D+00 MO Center= -2.8D-01, -4.9D-01, -4.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 5.954511 9 C s 149 -5.218919 6 C s 173 4.967823 7 C px 95 4.488461 4 C s 227 4.343658 9 C px 177 3.975559 7 C px 92 -3.428222 4 C px 257 3.350354 10 N s 172 -3.309409 7 C s 203 -3.224756 8 O s Vector 189 Occ=0.000000D+00 E= 1.276734D+00 MO Center= 4.0D-01, 3.1D-01, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.168255 6 C s 149 -7.027236 6 C s 95 6.449707 4 C s 118 -4.996473 5 C s 119 -4.730999 5 C px 203 -4.141432 8 O s 174 4.115357 7 C py 68 4.068207 3 O s 120 -3.916102 5 C py 146 -3.799639 6 C px Vector 190 Occ=0.000000D+00 E= 1.279447D+00 MO Center= 9.1D-01, 6.3D-01, 5.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -14.551543 6 C s 95 13.328920 4 C s 231 6.160325 9 C px 145 -5.264016 6 C s 14 5.096179 1 O s 178 -4.750845 7 C py 233 4.660601 9 C pz 91 4.446725 4 C s 179 -4.312900 7 C pz 365 3.853924 14 O s Vector 191 Occ=0.000000D+00 E= 1.287465D+00 MO Center= -2.2D-01, -1.6D-02, -1.1D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 17.455178 4 C s 149 -16.824085 6 C s 145 8.560638 6 C s 340 6.262795 13 C py 178 -5.697754 7 C py 284 5.140474 11 O s 257 -4.958997 10 N s 91 -4.610972 4 C s 177 4.271223 7 C px 231 4.190865 9 C px Vector 192 Occ=0.000000D+00 E= 1.306189D+00 MO Center= -5.0D-01, 1.2D-01, -1.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -13.407964 6 C s 95 12.823121 4 C s 226 -7.175379 9 C s 172 6.709116 7 C s 173 -5.237438 7 C px 284 -4.914868 11 O s 231 4.734632 9 C px 340 4.503902 13 C py 227 -4.339621 9 C px 93 4.083245 4 C py Vector 193 Occ=0.000000D+00 E= 1.312464D+00 MO Center= -5.2D-01, -1.3D-01, 1.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.070816 6 C s 118 -8.639329 5 C s 172 -7.974546 7 C s 257 6.325330 10 N s 120 -4.971634 5 C py 95 -4.762465 4 C s 146 -4.645275 6 C px 91 4.153956 4 C s 149 4.009445 6 C s 232 -3.662012 9 C py Vector 194 Occ=0.000000D+00 E= 1.313233D+00 MO Center= -3.2D-01, -5.3D-01, -3.0D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.540583 4 C s 149 -9.392084 6 C s 172 8.238046 7 C s 118 8.080125 5 C s 226 -8.044155 9 C s 173 -5.923587 7 C px 227 -5.930651 9 C px 68 -5.544823 3 O s 91 -5.357355 4 C s 253 4.122923 10 N s Vector 195 Occ=0.000000D+00 E= 1.328138D+00 MO Center= -3.6D-03, 8.2D-01, 5.1D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -9.444898 12 O s 284 8.587068 11 O s 334 -7.791959 13 C s 365 6.541123 14 O s 258 5.675562 10 N px 172 5.506817 7 C s 254 4.654330 10 N px 256 4.391001 10 N pz 260 4.371797 10 N pz 307 -3.903129 12 O s Vector 196 Occ=0.000000D+00 E= 1.330297D+00 MO Center= -1.3D-01, -6.6D-02, -1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -18.116111 6 C s 95 17.688554 4 C s 257 -6.338051 10 N s 178 -5.844329 7 C py 311 5.465082 12 O s 232 5.431100 9 C py 177 4.770761 7 C px 147 -4.297150 6 C py 227 4.068608 9 C px 340 3.877247 13 C py Vector 197 Occ=0.000000D+00 E= 1.337957D+00 MO Center= -2.7D-01, -3.7D-01, -2.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -8.575128 5 C s 14 8.136947 1 O s 68 -7.420494 3 O s 149 6.866391 6 C s 92 6.479942 4 C px 311 -6.401995 12 O s 42 -6.205268 2 N px 226 -6.234370 9 C s 95 -5.463816 4 C s 38 -5.412565 2 N px Vector 198 Occ=0.000000D+00 E= 1.348147D+00 MO Center= 1.3D-01, 1.9D-01, 2.7D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.273426 13 C s 172 6.092513 7 C s 228 5.083970 9 C py 174 -4.633280 7 C py 41 4.452207 2 N s 118 -4.239814 5 C s 145 -4.163420 6 C s 92 3.897022 4 C px 253 -3.867846 10 N s 97 3.708127 4 C py Vector 199 Occ=0.000000D+00 E= 1.359580D+00 MO Center= -7.9D-01, -1.1D-01, -2.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.685328 4 C s 149 -13.303242 6 C s 232 6.262366 9 C py 14 5.779357 1 O s 178 -5.702119 7 C py 257 -5.582826 10 N s 118 -5.067331 5 C s 41 -4.244490 2 N s 340 4.262182 13 C py 43 3.995921 2 N py Vector 200 Occ=0.000000D+00 E= 1.365181D+00 MO Center= 3.5D-01, -5.5D-01, -8.0D-04, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 14.659869 7 C s 227 -8.980151 9 C px 226 -6.649983 9 C s 95 -6.194330 4 C s 334 -5.940040 13 C s 145 -5.870354 6 C s 149 5.670147 6 C s 173 -5.343787 7 C px 254 3.794628 10 N px 14 -3.600294 1 O s Vector 201 Occ=0.000000D+00 E= 1.385638D+00 MO Center= 3.9D-01, 1.1D-01, 8.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 11.906911 5 C s 145 -9.523509 6 C s 172 7.946391 7 C s 226 -5.458307 9 C s 92 -5.427321 4 C px 14 -4.590172 1 O s 120 4.485072 5 C py 146 4.186092 6 C px 311 -3.802718 12 O s 68 3.611397 3 O s Vector 202 Occ=0.000000D+00 E= 1.395874D+00 MO Center= -6.6D-01, 9.2D-02, -4.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 7.919169 9 C px 172 -6.105239 7 C s 149 -6.017512 6 C s 68 -5.554915 3 O s 95 5.279563 4 C s 340 4.948874 13 C py 41 4.888671 2 N s 253 4.875720 10 N s 42 -4.824644 2 N px 284 -4.528952 11 O s Vector 203 Occ=0.000000D+00 E= 1.398913D+00 MO Center= -9.2D-02, -5.9D-01, -1.7D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 14.180959 6 C s 118 -9.549053 5 C s 37 8.399381 2 N s 172 -7.634158 7 C s 93 6.909559 4 C py 120 -6.509960 5 C py 41 6.118276 2 N s 146 -5.389982 6 C px 334 -5.267373 13 C s 91 4.873890 4 C s Vector 204 Occ=0.000000D+00 E= 1.411642D+00 MO Center= 5.4D-01, -1.1D-01, -1.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.463365 4 C s 118 5.206946 5 C s 145 -5.195812 6 C s 334 -4.925058 13 C s 147 4.278586 6 C py 93 4.068308 4 C py 284 3.207213 11 O s 119 3.187317 5 C px 172 -3.182594 7 C s 38 3.091600 2 N px Vector 205 Occ=0.000000D+00 E= 1.417437D+00 MO Center= 9.2D-02, 1.2D-01, 6.0D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -4.597637 13 C s 257 4.381006 10 N s 340 -3.996976 13 C py 365 3.862346 14 O s 41 -3.718841 2 N s 145 -3.467284 6 C s 68 3.093886 3 O s 311 -2.842571 12 O s 254 2.821942 10 N px 172 2.744270 7 C s Vector 206 Occ=0.000000D+00 E= 1.436471D+00 MO Center= 2.3D-01, -1.4D-01, 3.8D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 11.710145 13 C s 226 -7.651276 9 C s 14 6.036107 1 O s 93 -5.279949 4 C py 68 -4.897529 3 O s 42 -4.690457 2 N px 91 -3.891212 4 C s 43 3.716747 2 N py 335 3.461039 13 C px 173 -3.199712 7 C px Vector 207 Occ=0.000000D+00 E= 1.445955D+00 MO Center= 1.6D-01, 1.2D+00, 4.4D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 -6.887096 9 C py 91 6.623004 4 C s 334 -6.303852 13 C s 311 -5.636865 12 O s 14 5.603185 1 O s 119 5.584429 5 C px 147 5.362721 6 C py 340 5.230564 13 C py 253 5.180151 10 N s 174 4.941015 7 C py Vector 208 Occ=0.000000D+00 E= 1.464610D+00 MO Center= 5.2D-02, -7.5D-01, -3.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.864208 5 C s 226 -5.015204 9 C s 92 -4.526786 4 C px 42 3.696624 2 N px 41 -3.475083 2 N s 147 3.477119 6 C py 120 3.327985 5 C py 173 -3.229914 7 C px 68 3.137841 3 O s 257 3.150108 10 N s Vector 209 Occ=0.000000D+00 E= 1.479699D+00 MO Center= 2.6D-01, -3.6D-01, 4.7D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 8.042041 3 O s 91 7.824366 4 C s 172 -6.170801 7 C s 42 5.889042 2 N px 14 -4.461397 1 O s 336 4.392409 13 C py 145 4.212965 6 C s 284 -4.061867 11 O s 334 -3.934346 13 C s 147 3.890009 6 C py Vector 210 Occ=0.000000D+00 E= 1.488885D+00 MO Center= 9.6D-01, -1.6D-01, 2.5D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 119 14.327420 5 C px 91 13.718350 4 C s 92 13.096691 4 C px 147 12.578456 6 C py 172 -10.407091 7 C s 95 10.033500 4 C s 118 -9.615197 5 C s 149 -8.940957 6 C s 173 -8.499192 7 C px 174 8.214086 7 C py Vector 211 Occ=0.000000D+00 E= 1.501218D+00 MO Center= 3.7D-01, -5.2D-01, -3.1D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.650095 13 C s 145 -7.402316 6 C s 149 5.728132 6 C s 95 -5.319090 4 C s 337 3.949448 13 C pz 92 3.612959 4 C px 227 3.329682 9 C px 93 -3.017812 4 C py 228 2.916793 9 C py 120 2.794260 5 C py Vector 212 Occ=0.000000D+00 E= 1.505223D+00 MO Center= 3.9D-01, -7.7D-01, -3.9D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 18.809620 13 C s 93 -10.494524 4 C py 95 9.348695 4 C s 149 -9.256233 6 C s 91 -8.452592 4 C s 92 6.663945 4 C px 145 -5.229352 6 C s 120 5.196473 5 C py 172 -4.890009 7 C s 336 -4.621384 13 C py Vector 213 Occ=0.000000D+00 E= 1.520705D+00 MO Center= 1.2D-01, -1.6D-01, 1.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 15.205234 9 C s 173 10.714999 7 C px 118 -10.203984 5 C s 172 -9.559649 7 C s 227 7.559457 9 C px 95 6.714647 4 C s 147 -5.584448 6 C py 149 -5.118276 6 C s 92 5.049279 4 C px 334 4.912418 13 C s Vector 214 Occ=0.000000D+00 E= 1.526336D+00 MO Center= 9.2D-02, -1.5D-01, -4.3D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 11.110210 9 C s 41 7.513518 2 N s 284 6.631095 11 O s 68 -6.065487 3 O s 334 -6.015758 13 C s 336 -5.506869 13 C py 91 -5.113425 4 C s 337 -4.692912 13 C pz 257 -4.284226 10 N s 258 3.992279 10 N px Vector 215 Occ=0.000000D+00 E= 1.543175D+00 MO Center= 4.4D-01, -4.4D-01, -3.8D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 -8.734271 7 C s 91 8.120975 4 C s 118 -7.465467 5 C s 119 5.530198 5 C px 227 5.354792 9 C px 334 3.929322 13 C s 145 3.875446 6 C s 146 -3.581599 6 C px 124 -3.540375 5 C py 92 3.415436 4 C px Vector 216 Occ=0.000000D+00 E= 1.546931D+00 MO Center= -9.2D-02, 3.9D-01, -7.9D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -10.624048 6 C s 95 9.721446 4 C s 145 7.546583 6 C s 334 -6.531001 13 C s 91 4.308476 4 C s 231 4.228120 9 C px 421 -3.529496 19 H s 365 3.436931 14 O s 172 -3.170974 7 C s 174 3.109335 7 C py Vector 217 Occ=0.000000D+00 E= 1.554048D+00 MO Center= 2.6D-01, -1.1D-01, 2.8D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 12.748599 13 C s 226 -9.915506 9 C s 93 -7.138751 4 C py 95 5.441519 4 C s 147 5.391938 6 C py 149 -5.397623 6 C s 337 5.232430 13 C pz 335 5.012992 13 C px 173 -4.580226 7 C px 119 4.543760 5 C px Vector 218 Occ=0.000000D+00 E= 1.573503D+00 MO Center= 2.8D-02, -2.8D-01, -1.0D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 9.838873 9 C s 172 -8.089264 7 C s 118 -7.892744 5 C s 173 7.020562 7 C px 227 6.295895 9 C px 149 5.625869 6 C s 95 -5.493025 4 C s 257 3.997262 10 N s 147 -3.076194 6 C py 92 2.860128 4 C px Vector 219 Occ=0.000000D+00 E= 1.593871D+00 MO Center= 9.4D-01, 2.0D-02, 3.3D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.168937 4 C s 118 -7.507784 5 C s 150 -5.207141 6 C px 227 4.998878 9 C px 172 -4.549141 7 C s 334 4.511355 13 C s 119 4.347585 5 C px 95 -4.158680 4 C s 336 3.937837 13 C py 68 3.686279 3 O s Vector 220 Occ=0.000000D+00 E= 1.608609D+00 MO Center= -3.9D-01, 9.2D-01, -1.7D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.826420 13 C s 145 -7.555938 6 C s 91 -6.882968 4 C s 284 -5.583051 11 O s 118 5.248065 5 C s 227 4.827971 9 C px 173 4.261584 7 C px 257 4.064859 10 N s 174 -3.766714 7 C py 119 -3.198645 5 C px Vector 221 Occ=0.000000D+00 E= 1.615073D+00 MO Center= 8.5D-01, 5.7D-01, 4.8D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 11.411248 4 C s 227 7.563329 9 C px 172 -7.321055 7 C s 336 7.077963 13 C py 95 4.977557 4 C s 41 -4.942291 2 N s 149 -4.422394 6 C s 401 -3.880232 17 H s 118 -3.551400 5 C s 37 -3.268523 2 N s Vector 222 Occ=0.000000D+00 E= 1.632914D+00 MO Center= 1.3D-01, -2.4D-01, 6.9D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.209771 7 C s 226 -8.028584 9 C s 334 6.650533 13 C s 118 4.247534 5 C s 149 4.089125 6 C s 411 -3.799907 18 H s 146 3.486270 6 C px 145 -3.186745 6 C s 173 -3.161915 7 C px 391 -2.719624 16 H s Vector 223 Occ=0.000000D+00 E= 1.649651D+00 MO Center= 2.5D-01, -1.9D-01, -1.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.548618 6 C s 284 4.304455 11 O s 68 3.958273 3 O s 150 -3.644311 6 C px 258 3.657579 10 N px 334 -3.626601 13 C s 42 3.253260 2 N px 257 -3.194344 10 N s 177 3.113728 7 C px 365 -2.945027 14 O s Vector 224 Occ=0.000000D+00 E= 1.679344D+00 MO Center= 2.3D-01, -5.5D-01, -2.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.471649 6 C s 95 -4.922727 4 C s 365 -3.585315 14 O s 91 -3.450787 4 C s 177 -3.233809 7 C px 226 2.995311 9 C s 150 2.670421 6 C px 391 -2.541129 16 H s 336 -2.482712 13 C py 334 2.187249 13 C s Vector 225 Occ=0.000000D+00 E= 1.702701D+00 MO Center= -3.1D-03, 1.6D-01, -1.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.351930 4 C s 226 3.170285 9 C s 361 -3.174466 14 O s 334 -2.868543 13 C s 149 -2.231950 6 C s 124 -1.780565 5 C py 95 1.669267 4 C s 232 1.669814 9 C py 255 1.660584 10 N py 381 -1.612859 15 H s Vector 226 Occ=0.000000D+00 E= 1.714133D+00 MO Center= -2.0D-01, -1.2D+00, -2.9D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.843196 7 C s 226 -4.568575 9 C s 68 -3.406004 3 O s 381 2.707082 15 H s 124 2.649216 5 C py 123 -2.578383 5 C px 118 -2.352503 5 C s 42 -2.308773 2 N px 14 2.110313 1 O s 340 2.118751 13 C py Vector 227 Occ=0.000000D+00 E= 1.729729D+00 MO Center= 5.2D-01, 1.3D+00, 6.3D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 10.847087 10 N s 91 8.094814 4 C s 172 -6.678344 7 C s 336 5.248975 13 C py 232 -5.168789 9 C py 253 5.061983 10 N s 311 -4.191088 12 O s 145 3.946046 6 C s 334 -3.928190 13 C s 228 -3.773297 9 C py Vector 228 Occ=0.000000D+00 E= 1.740017D+00 MO Center= -6.0D-01, 4.1D-02, -1.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.452235 6 C s 95 -5.258301 4 C s 411 -4.473092 18 H s 91 3.776845 4 C s 335 -3.508804 13 C px 145 3.490882 6 C s 410 -3.450900 18 H s 150 -3.061332 6 C px 231 -2.982501 9 C px 233 -2.778629 9 C pz Vector 229 Occ=0.000000D+00 E= 1.753984D+00 MO Center= 1.5D-01, -3.4D-01, 1.4D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.137372 6 C s 68 3.940696 3 O s 257 3.864422 10 N s 226 -3.619229 9 C s 95 3.369395 4 C s 120 3.077464 5 C py 124 2.910024 5 C py 311 -2.923265 12 O s 380 2.874332 15 H s 381 2.821996 15 H s Vector 230 Occ=0.000000D+00 E= 1.783639D+00 MO Center= -3.0D-01, 2.6D-01, 4.1D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.253816 4 C s 149 -4.213081 6 C s 118 3.934058 5 C s 257 -3.797226 10 N s 37 -3.310059 2 N s 232 2.214348 9 C py 92 -2.192284 4 C px 311 2.090260 12 O s 421 -1.884313 19 H s 336 1.805522 13 C py Vector 231 Occ=0.000000D+00 E= 1.795654D+00 MO Center= -1.9D-01, -1.1D+00, -3.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.504861 2 N s 93 4.781306 4 C py 284 4.536916 11 O s 334 -4.223544 13 C s 41 3.672792 2 N s 257 -3.234097 10 N s 92 3.198936 4 C px 97 2.761018 4 C py 91 -2.632297 4 C s 14 -2.551788 1 O s Vector 232 Occ=0.000000D+00 E= 1.809613D+00 MO Center= -4.3D-02, 5.8D-01, 3.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.411641 13 C s 91 -9.172392 4 C s 257 -9.079461 10 N s 226 -8.143562 9 C s 95 7.760337 4 C s 311 7.494718 12 O s 41 -7.257599 2 N s 149 -6.461566 6 C s 118 5.690829 5 C s 14 5.154324 1 O s Vector 233 Occ=0.000000D+00 E= 1.816105D+00 MO Center= -1.5D-01, -3.0D-01, -1.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 11.419114 9 C s 172 -9.244079 7 C s 41 6.183663 2 N s 95 -4.146673 4 C s 91 -3.979382 4 C s 149 3.937483 6 C s 173 3.602063 7 C px 227 3.465438 9 C px 257 -3.316458 10 N s 253 -2.990324 10 N s Vector 234 Occ=0.000000D+00 E= 1.830723D+00 MO Center= -6.9D-01, -1.7D+00, -4.7D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 15.818260 2 N s 226 -9.692114 9 C s 14 -7.255467 1 O s 68 -6.078280 3 O s 95 -5.943404 4 C s 334 5.626330 13 C s 97 5.547072 4 C py 149 5.121202 6 C s 145 -4.576967 6 C s 172 4.371557 7 C s Vector 235 Occ=0.000000D+00 E= 1.839680D+00 MO Center= -2.9D-01, 1.3D+00, 4.2D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 12.773958 4 C s 257 -12.108250 10 N s 118 -8.456367 5 C s 284 7.814713 11 O s 334 -7.000139 13 C s 253 6.798065 10 N s 145 5.809446 6 C s 232 5.602226 9 C py 41 -5.368879 2 N s 174 5.196257 7 C py Vector 236 Occ=0.000000D+00 E= 1.854031D+00 MO Center= 8.4D-01, -3.5D-02, 2.2D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 17.121880 5 C s 145 -14.999915 6 C s 91 -12.660217 4 C s 172 10.434456 7 C s 37 4.019414 2 N s 95 -3.555071 4 C s 199 -3.335059 8 O s 257 -3.331502 10 N s 92 -3.096227 4 C px 340 -3.088273 13 C py Vector 237 Occ=0.000000D+00 E= 1.864142D+00 MO Center= -3.9D-01, 1.6D-01, 7.2D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 8.871693 4 C s 257 -8.444336 10 N s 118 -7.861909 5 C s 226 6.896822 9 C s 227 -5.170168 9 C px 14 -4.998708 1 O s 253 -4.622033 10 N s 145 4.191746 6 C s 255 3.677422 10 N py 232 3.610494 9 C py Vector 238 Occ=0.000000D+00 E= 1.880487D+00 MO Center= 1.3D-02, 7.5D-01, 3.1D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 7.110256 12 O s 284 -5.285725 11 O s 41 4.725413 2 N s 227 -4.632614 9 C px 173 -4.117376 7 C px 258 -4.085844 10 N px 336 -3.713524 13 C py 257 -3.645079 10 N s 93 -3.358846 4 C py 260 -3.190273 10 N pz Vector 239 Occ=0.000000D+00 E= 1.886271D+00 MO Center= -1.0D-01, 7.5D-02, -1.4D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.379941 4 C s 149 -4.903408 6 C s 93 3.789309 4 C py 311 -3.491254 12 O s 145 3.420090 6 C s 226 3.382775 9 C s 91 -3.315089 4 C s 92 -3.314083 4 C px 172 -3.201288 7 C s 336 3.160068 13 C py Vector 240 Occ=0.000000D+00 E= 1.922788D+00 MO Center= -4.5D-01, -1.3D+00, -4.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.095160 1 O s 68 -7.701889 3 O s 42 -5.804356 2 N px 145 -5.135879 6 C s 43 4.374824 2 N py 228 2.995329 9 C py 253 -2.847132 10 N s 311 2.652088 12 O s 334 2.538428 13 C s 10 -2.516500 1 O s Vector 241 Occ=0.000000D+00 E= 1.940306D+00 MO Center= -2.9D-01, -7.5D-01, -1.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 11.464236 6 C s 118 -8.687873 5 C s 68 -8.342634 3 O s 14 7.082778 1 O s 42 -6.261166 2 N px 257 6.251461 10 N s 334 -6.196947 13 C s 91 6.163990 4 C s 95 5.891160 4 C s 149 -5.734797 6 C s Vector 242 Occ=0.000000D+00 E= 1.956718D+00 MO Center= 1.7D-01, 1.7D-01, 2.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 19.412581 6 C s 118 -17.174326 5 C s 334 -9.810218 13 C s 172 -9.314764 7 C s 311 9.086157 12 O s 93 8.205914 4 C py 41 7.646326 2 N s 284 -7.206012 11 O s 120 -6.977749 5 C py 91 6.735592 4 C s Vector 243 Occ=0.000000D+00 E= 1.973264D+00 MO Center= -3.6D-01, 4.3D-01, 1.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 9.867529 7 C s 118 9.175100 5 C s 145 -8.902769 6 C s 226 -7.637429 9 C s 254 4.497409 10 N px 284 -4.311056 11 O s 253 4.094776 10 N s 92 -3.901952 4 C px 93 -3.699323 4 C py 146 3.687872 6 C px Vector 244 Occ=0.000000D+00 E= 1.996101D+00 MO Center= 4.3D-01, 2.2D-01, 1.4D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 8.486616 5 C s 226 4.869199 9 C s 334 -4.710400 13 C s 257 -4.609091 10 N s 92 -3.612337 4 C px 37 3.389367 2 N s 149 3.363286 6 C s 336 3.371602 13 C py 93 3.224124 4 C py 380 -3.208267 15 H s Vector 245 Occ=0.000000D+00 E= 1.998049D+00 MO Center= 7.1D-01, 9.8D-01, 6.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.049467 6 C s 227 -2.823432 9 C px 91 -2.773845 4 C s 334 2.644630 13 C s 226 -2.132993 9 C s 257 2.112395 10 N s 255 2.099124 10 N py 173 -1.920125 7 C px 284 -1.675862 11 O s 254 -1.641249 10 N px Vector 246 Occ=0.000000D+00 E= 2.013216D+00 MO Center= -5.0D-01, -4.2D-01, -4.5D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.598463 13 C s 118 -5.555301 5 C s 226 -5.234801 9 C s 228 5.238969 9 C py 229 3.925641 9 C pz 336 3.642604 13 C py 38 -3.536523 2 N px 365 2.897168 14 O s 14 -2.674777 1 O s 254 -2.543720 10 N px Vector 247 Occ=0.000000D+00 E= 2.030809D+00 MO Center= -1.6D-01, -4.3D-01, -2.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 8.117577 5 C s 334 5.503603 13 C s 226 -3.942387 9 C s 227 3.676360 9 C px 41 3.394475 2 N s 92 -3.171733 4 C px 145 -3.175075 6 C s 14 -3.088471 1 O s 172 -2.990178 7 C s 37 -2.838411 2 N s Vector 248 Occ=0.000000D+00 E= 2.060214D+00 MO Center= -2.8D-01, 1.4D+00, 4.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 9.194248 7 C s 227 -9.220606 9 C px 37 4.695805 2 N s 255 4.660965 10 N py 173 -4.562742 7 C px 334 -4.405273 13 C s 256 3.912900 10 N pz 307 -3.747188 12 O s 92 3.435003 4 C px 253 -3.243028 10 N s Vector 249 Occ=0.000000D+00 E= 2.080900D+00 MO Center= -4.0D-01, -3.1D-01, -5.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.098243 6 C s 226 7.142640 9 C s 172 -6.539525 7 C s 228 -5.042828 9 C py 91 -4.913634 4 C s 174 4.183918 7 C py 336 -3.828802 13 C py 334 -3.779329 13 C s 92 -3.558872 4 C px 337 -3.172132 13 C pz Vector 250 Occ=0.000000D+00 E= 2.093384D+00 MO Center= -2.5D-01, -8.6D-01, -2.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 12.458479 7 C s 145 -10.079541 6 C s 226 -8.677575 9 C s 336 8.377491 13 C py 93 8.196293 4 C py 92 -7.632803 4 C px 118 6.969470 5 C s 174 -6.414662 7 C py 38 6.034546 2 N px 228 5.121216 9 C py Vector 251 Occ=0.000000D+00 E= 2.117943D+00 MO Center= -8.3D-02, 8.9D-01, 3.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 4.374347 13 C py 334 -3.976527 13 C s 226 -3.919811 9 C s 91 3.525175 4 C s 253 3.432672 10 N s 257 -3.180218 10 N s 254 3.158144 10 N px 93 2.884093 4 C py 307 -2.791581 12 O s 335 -2.462752 13 C px Vector 252 Occ=0.000000D+00 E= 2.144191D+00 MO Center= 3.4D-01, 1.1D-02, -3.5D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.362239 13 C s 95 4.934030 4 C s 149 -4.757985 6 C s 93 -2.966826 4 C py 118 -2.695509 5 C s 226 -2.672262 9 C s 92 2.031665 4 C px 232 1.963211 9 C py 380 1.937275 15 H s 38 -1.835368 2 N px Vector 253 Occ=0.000000D+00 E= 2.163488D+00 MO Center= 1.2D-01, -1.1D+00, -1.9D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 9.368002 7 C s 145 -8.241224 6 C s 37 -7.888276 2 N s 118 7.197480 5 C s 227 -5.369590 9 C px 95 -4.270500 4 C s 226 -4.043722 9 C s 146 3.926983 6 C px 149 3.862095 6 C s 120 3.807564 5 C py Vector 254 Occ=0.000000D+00 E= 2.171922D+00 MO Center= 1.2D-01, 7.4D-01, 3.0D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.289992 7 C s 227 -4.707146 9 C px 334 -4.728105 13 C s 91 4.031537 4 C s 226 -3.460848 9 C s 173 -3.241048 7 C px 37 -3.038670 2 N s 149 2.929520 6 C s 95 -2.742388 4 C s 253 2.271753 10 N s Vector 255 Occ=0.000000D+00 E= 2.185144D+00 MO Center= 9.1D-02, -1.1D+00, -5.5D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 9.023280 4 C px 118 -7.478053 5 C s 37 4.915550 2 N s 39 4.926282 2 N py 119 4.734147 5 C px 334 4.232303 13 C s 336 -3.984381 13 C py 172 -2.813069 7 C s 95 2.505282 4 C s 93 -2.453845 4 C py Vector 256 Occ=0.000000D+00 E= 2.196042D+00 MO Center= -1.9D-02, 1.5D+00, 4.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.350687 9 C s 253 -8.988970 10 N s 334 -8.390576 13 C s 227 -5.210108 9 C px 145 4.331406 6 C s 174 3.289421 7 C py 280 3.278094 11 O s 229 -2.874879 9 C pz 255 2.613410 10 N py 118 -2.596618 5 C s Vector 257 Occ=0.000000D+00 E= 2.254032D+00 MO Center= -4.7D-01, -5.4D-01, -4.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.675686 4 C s 336 5.008330 13 C py 37 -4.935537 2 N s 172 -3.589264 7 C s 149 3.444920 6 C s 95 -3.280254 4 C s 380 -3.084609 15 H s 390 2.378362 16 H s 131 -2.328827 5 C d -2 227 2.289906 9 C px Vector 258 Occ=0.000000D+00 E= 2.270390D+00 MO Center= -8.4D-01, -1.9D+00, -6.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 4.009917 9 C s 91 -2.566961 4 C s 253 -2.220266 10 N s 334 -1.983806 13 C s 149 1.914202 6 C s 95 -1.665346 4 C s 336 -1.614348 13 C py 118 1.428305 5 C s 37 1.244922 2 N s 280 1.028522 11 O s Vector 259 Occ=0.000000D+00 E= 2.311762D+00 MO Center= -3.5D-02, 5.0D-01, 2.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.021334 4 C s 149 -4.923771 6 C s 95 4.577212 4 C s 334 -4.100894 13 C s 172 -3.892917 7 C s 253 3.864419 10 N s 336 3.875429 13 C py 228 -3.665675 9 C py 145 3.613711 6 C s 174 3.065978 7 C py Vector 260 Occ=0.000000D+00 E= 2.342697D+00 MO Center= -4.7D-01, 1.1D+00, -2.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 1.812079 13 C py 227 -1.722429 9 C px 172 1.635043 7 C s 363 -1.616404 14 O py 365 1.528059 14 O s 340 -1.447847 13 C py 118 1.373916 5 C s 258 -1.360287 10 N px 145 -1.341597 6 C s 226 -1.259933 9 C s Vector 261 Occ=0.000000D+00 E= 2.378997D+00 MO Center= -3.5D-01, 9.2D-02, -4.5D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.251059 7 C s 145 -4.728335 6 C s 149 4.137443 6 C s 228 3.552584 9 C py 95 -3.453915 4 C s 253 -3.463265 10 N s 334 3.311433 13 C s 227 -3.230332 9 C px 118 2.639075 5 C s 174 -2.267507 7 C py Vector 262 Occ=0.000000D+00 E= 2.413538D+00 MO Center= -9.0D-01, -2.3D-01, -2.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.511861 13 C s 361 -2.719233 14 O s 227 -2.101468 9 C px 172 1.983916 7 C s 91 -1.972013 4 C s 337 -1.922301 13 C pz 118 1.837692 5 C s 226 -1.799470 9 C s 149 1.770591 6 C s 173 -1.766850 7 C px Vector 263 Occ=0.000000D+00 E= 2.445160D+00 MO Center= 7.9D-01, 6.0D-01, 2.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.757987 13 C s 199 9.162240 8 O s 226 -7.427090 9 C s 91 -6.255220 4 C s 400 -6.251202 17 H s 118 5.135914 5 C s 390 -4.409266 16 H s 228 3.822547 9 C py 380 3.470356 15 H s 162 3.235651 6 C d 2 Vector 264 Occ=0.000000D+00 E= 2.487526D+00 MO Center= -4.0D-01, 5.0D-01, -3.1D-03, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.739436 6 C s 172 2.283853 7 C s 95 -2.260528 4 C s 178 1.472736 7 C py 232 -1.404122 9 C py 400 -1.343790 17 H s 226 -1.329430 9 C s 203 -1.100180 8 O s 231 -1.048339 9 C px 337 -1.040358 13 C pz Vector 265 Occ=0.000000D+00 E= 2.517092D+00 MO Center= -1.5D-01, 2.5D-01, -6.9D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 361 7.268161 14 O s 172 -5.562652 7 C s 149 -5.189153 6 C s 199 4.955702 8 O s 337 4.272248 13 C pz 420 -4.212736 19 H s 95 4.183183 4 C s 178 -2.864833 7 C py 227 2.822635 9 C px 364 2.816915 14 O pz Vector 266 Occ=0.000000D+00 E= 2.545946D+00 MO Center= 1.4D+00, 1.3D+00, 7.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.941782 7 C s 199 -5.800987 8 O s 203 -5.082207 8 O s 95 -4.592799 4 C s 149 4.255868 6 C s 178 3.540107 7 C py 174 3.327926 7 C py 361 3.323389 14 O s 173 3.036217 7 C px 201 2.909727 8 O py Vector 267 Occ=0.000000D+00 E= 2.560353D+00 MO Center= -4.0D-01, 4.3D-01, -8.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -7.902957 6 C s 95 7.732450 4 C s 226 6.459921 9 C s 336 -6.279407 13 C py 420 5.994358 19 H s 172 -4.937350 7 C s 92 3.994652 4 C px 253 -3.789092 10 N s 199 3.718642 8 O s 231 3.706092 9 C px Vector 268 Occ=0.000000D+00 E= 2.592422D+00 MO Center= 5.7D-01, 8.6D-01, 2.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.120617 7 C s 91 -7.013162 4 C s 226 -5.954447 9 C s 334 5.976613 13 C s 199 -4.355979 8 O s 400 4.300669 17 H s 420 3.153645 19 H s 361 -2.657172 14 O s 390 -2.667460 16 H s 145 -2.599285 6 C s Vector 269 Occ=0.000000D+00 E= 2.632134D+00 MO Center= 1.6D+00, 1.1D+00, 7.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.612636 7 C s 95 -3.891883 4 C s 149 3.569912 6 C s 390 -3.566263 16 H s 189 3.251659 7 C d 2 162 3.046357 6 C d 2 226 -2.994688 9 C s 200 -2.883217 8 O px 380 2.522054 15 H s 147 -2.360005 6 C py Vector 270 Occ=0.000000D+00 E= 2.701718D+00 MO Center= -6.0D-01, -1.3D+00, -3.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.496939 2 N s 10 -5.289205 1 O s 91 -5.200945 4 C s 334 4.904221 13 C s 118 4.614023 5 C s 253 4.281486 10 N s 280 -3.352446 11 O s 12 -3.076155 1 O py 39 -2.703242 2 N py 119 -2.315472 5 C px Vector 271 Occ=0.000000D+00 E= 2.718658D+00 MO Center= -2.0D-01, 9.2D-01, 6.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 -5.894997 12 O s 253 5.737990 10 N s 10 3.212171 1 O s 173 -2.954149 7 C px 255 2.837067 10 N py 257 -2.761894 10 N s 309 2.541739 12 O py 38 -2.454991 2 N px 227 -2.404181 9 C px 118 -2.368020 5 C s Vector 272 Occ=0.000000D+00 E= 2.723065D+00 MO Center= -1.5D+00, -5.9D-01, -3.9D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 7.594123 2 N s 149 6.141724 6 C s 64 -5.759024 3 O s 95 -5.564130 4 C s 253 -5.544373 10 N s 280 4.927892 11 O s 336 -4.482494 13 C py 65 -3.692837 3 O px 340 -3.126466 13 C py 91 -3.045973 4 C s Vector 273 Occ=0.000000D+00 E= 2.747799D+00 MO Center= -9.8D-01, 1.0D+00, 2.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.697388 4 C s 149 -9.173035 6 C s 172 -5.979886 7 C s 280 -5.900119 11 O s 254 -5.333932 10 N px 307 5.038998 12 O s 118 -4.863021 5 C s 334 4.860846 13 C s 227 4.608552 9 C px 256 -4.041998 10 N pz Vector 274 Occ=0.000000D+00 E= 2.782413D+00 MO Center= -3.2D-01, -1.1D+00, -2.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -7.553376 6 C s 95 7.481100 4 C s 38 -5.454651 2 N px 10 4.727276 1 O s 64 -4.467477 3 O s 39 4.401053 2 N py 14 3.550588 1 O s 92 3.426228 4 C px 231 3.082751 9 C px 178 -2.928367 7 C py Vector 275 Occ=0.000000D+00 E= 2.822412D+00 MO Center= 1.7D-01, 2.6D-01, 2.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.250391 13 C s 95 -6.395806 4 C s 149 5.677667 6 C s 92 4.518390 4 C px 226 -4.415074 9 C s 91 -3.400713 4 C s 39 3.375345 2 N py 93 -3.355038 4 C py 10 3.206396 1 O s 38 -3.195240 2 N px Vector 276 Occ=0.000000D+00 E= 2.850482D+00 MO Center= -4.6D-02, -5.8D-02, 1.8D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.811051 10 N s 41 4.803656 2 N s 149 -4.531774 6 C s 334 3.578213 13 C s 95 2.723960 4 C s 226 -2.569734 9 C s 91 -2.212588 4 C s 390 -2.094331 16 H s 14 -2.058859 1 O s 239 -1.902310 9 C d -2 Vector 277 Occ=0.000000D+00 E= 2.866756D+00 MO Center= -5.9D-01, -4.1D-01, -5.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.482320 2 N s 257 -6.361371 10 N s 95 4.127198 4 C s 149 -3.850834 6 C s 91 -3.793350 4 C s 68 -3.770445 3 O s 336 -3.300198 13 C py 284 2.888435 11 O s 340 2.549004 13 C py 97 2.456754 4 C py Vector 278 Occ=0.000000D+00 E= 2.928945D+00 MO Center= 1.6D+00, -3.3D-01, 3.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.204951 1 O s 380 -3.138585 15 H s 334 -3.000430 13 C s 41 -2.881851 2 N s 145 2.140353 6 C s 91 2.106226 4 C s 172 -2.062934 7 C s 390 -1.991980 16 H s 120 -1.762629 5 C py 257 -1.760893 10 N s Vector 279 Occ=0.000000D+00 E= 2.932163D+00 MO Center= 9.2D-01, -4.7D-01, 6.7D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.868801 10 N s 41 3.061374 2 N s 95 -2.869134 4 C s 149 2.029231 6 C s 334 -2.026133 13 C s 284 -1.898422 11 O s 361 1.587244 14 O s 68 -1.416785 3 O s 340 -1.388048 13 C py 226 -1.377941 9 C s Vector 280 Occ=0.000000D+00 E= 3.008054D+00 MO Center= 1.1D+00, 2.1D-01, 3.9D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.886677 9 C s 149 2.640239 6 C s 172 -2.250288 7 C s 95 -2.170357 4 C s 257 -2.181165 10 N s 91 1.985437 4 C s 41 -1.495546 2 N s 231 -1.489996 9 C px 284 1.314378 11 O s 118 -1.223313 5 C s Vector 281 Occ=0.000000D+00 E= 3.009888D+00 MO Center= 6.7D-01, 2.0D-01, -1.7D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.385359 4 C s 149 -6.355235 6 C s 226 -4.663792 9 C s 340 4.222166 13 C py 334 3.151240 13 C s 173 -2.954374 7 C px 14 2.790119 1 O s 257 2.777895 10 N s 253 2.558299 10 N s 41 -2.300127 2 N s Vector 282 Occ=0.000000D+00 E= 3.029049D+00 MO Center= 6.6D-01, 4.3D-02, -4.3D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.937166 7 C s 334 -5.231106 13 C s 226 -4.135222 9 C s 118 3.454738 5 C s 227 -2.686445 9 C px 92 -2.585692 4 C px 173 -2.480316 7 C px 340 -2.366681 13 C py 93 2.352533 4 C py 95 -2.273481 4 C s Vector 283 Occ=0.000000D+00 E= 3.043673D+00 MO Center= 5.1D-01, 1.6D-02, -1.6D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.271811 13 C s 145 -5.156973 6 C s 91 -4.889771 4 C s 93 -4.009416 4 C py 120 3.184246 5 C py 118 2.661033 5 C s 174 -1.957607 7 C py 227 1.964847 9 C px 336 -1.949810 13 C py 172 -1.764364 7 C s Vector 284 Occ=0.000000D+00 E= 3.124839D+00 MO Center= 1.4D-01, -2.8D-02, 4.7D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.841961 6 C s 95 2.809326 4 C s 227 1.715368 9 C px 361 1.440005 14 O s 254 -1.171771 10 N px 256 -1.156993 10 N pz 336 1.084944 13 C py 90 -1.044946 4 C pz 225 1.009118 9 C pz 231 1.012905 9 C px Vector 285 Occ=0.000000D+00 E= 3.197101D+00 MO Center= 9.9D-01, -3.5D-01, 1.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.108160 7 C s 334 -3.528857 13 C s 340 2.533191 13 C py 199 -2.435230 8 O s 146 2.376770 6 C px 119 -2.281198 5 C px 232 -2.075300 9 C py 253 2.005822 10 N s 42 -1.814309 2 N px 91 -1.800823 4 C s Vector 286 Occ=0.000000D+00 E= 3.213150D+00 MO Center= 1.4D+00, -6.7D-01, 1.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.668542 6 C s 91 4.433126 4 C s 120 -4.290316 5 C py 118 -4.113751 5 C s 146 -3.997260 6 C px 257 2.373049 10 N s 172 -2.321249 7 C s 336 2.297982 13 C py 93 2.158192 4 C py 104 1.869753 4 C d -2 Vector 287 Occ=0.000000D+00 E= 3.242545D+00 MO Center= 9.7D-01, -1.9D-01, 2.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.025532 4 C s 118 -1.990576 5 C s 145 1.757883 6 C s 257 1.765746 10 N s 334 -1.733281 13 C s 120 -1.554131 5 C py 93 1.442630 4 C py 336 1.393969 13 C py 361 1.306200 14 O s 337 1.274427 13 C pz Vector 288 Occ=0.000000D+00 E= 3.295893D+00 MO Center= 3.7D-01, 8.4D-02, 4.2D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.259659 13 C s 226 -5.076943 9 C s 172 3.968734 7 C s 410 -2.811906 18 H s 228 2.757066 9 C py 149 2.612070 6 C s 95 -2.298245 4 C s 336 2.286957 13 C py 146 2.191788 6 C px 174 -2.033715 7 C py Vector 289 Occ=0.000000D+00 E= 3.355800D+00 MO Center= 5.2D-01, -3.5D-01, 9.3D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.190674 13 C s 410 -2.918061 18 H s 145 -2.447341 6 C s 335 -2.372395 13 C px 226 -2.179372 9 C s 172 2.099116 7 C s 37 -1.263150 2 N s 380 1.238645 15 H s 174 -1.005418 7 C py 91 0.971117 4 C s Vector 290 Occ=0.000000D+00 E= 3.385122D+00 MO Center= 1.0D+00, -4.3D-01, 1.9D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 3.180230 5 C s 410 -2.731755 18 H s 91 -2.009949 4 C s 146 1.990079 6 C px 145 -1.965356 6 C s 335 -1.975029 13 C px 226 -1.945360 9 C s 172 1.674183 7 C s 334 1.536249 13 C s 120 1.419880 5 C py Vector 291 Occ=0.000000D+00 E= 3.399272D+00 MO Center= 4.1D-01, -4.7D-01, 2.6D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.954102 13 C s 336 4.757901 13 C py 145 -4.003302 6 C s 174 -3.438424 7 C py 228 3.416972 9 C py 410 -3.376419 18 H s 227 3.333819 9 C px 226 -3.091801 9 C s 229 2.904792 9 C pz 41 -2.399339 2 N s Vector 292 Occ=0.000000D+00 E= 3.429663D+00 MO Center= 6.4D-01, -1.2D-01, 1.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.283312 4 C s 226 -2.596961 9 C s 37 -2.519571 2 N s 253 2.213286 10 N s 97 -1.095697 4 C py 340 1.063652 13 C py 131 -1.026814 5 C d -2 185 -1.029728 7 C d -2 332 1.015704 13 C py 89 -0.993838 4 C py Vector 293 Occ=0.000000D+00 E= 3.437481D+00 MO Center= 7.7D-01, -2.9D-01, 1.8D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 5.291493 13 C s 149 -3.744371 6 C s 95 3.533798 4 C s 226 -3.513127 9 C s 145 -3.165825 6 C s 93 -2.185076 4 C py 91 -1.895170 4 C s 232 1.899525 9 C py 178 -1.699073 7 C py 162 1.444977 6 C d 2 Vector 294 Occ=0.000000D+00 E= 3.459693D+00 MO Center= 8.4D-01, -2.2D-01, 1.6D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -4.372629 5 C s 91 4.258948 4 C s 92 2.538141 4 C px 119 2.100310 5 C px 390 1.671095 16 H s 172 -1.595028 7 C s 146 -1.570586 6 C px 95 1.356315 4 C s 174 1.197895 7 C py 185 1.154526 7 C d -2 Vector 295 Occ=0.000000D+00 E= 3.486415D+00 MO Center= 1.2D+00, -8.3D-01, 9.5D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -4.086912 9 C s 118 3.963813 5 C s 145 3.590906 6 C s 93 3.108588 4 C py 334 -2.897731 13 C s 173 -2.761836 7 C px 336 2.614730 13 C py 92 -2.102491 4 C px 380 -2.076127 15 H s 150 1.765033 6 C px Vector 296 Occ=0.000000D+00 E= 3.501016D+00 MO Center= 7.3D-01, -4.0D-01, 1.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.285401 5 C s 92 -3.140652 4 C px 93 2.785124 4 C py 336 2.777360 13 C py 41 1.737225 2 N s 410 -1.719608 18 H s 39 -1.681658 2 N py 37 -1.654571 2 N s 119 -1.643279 5 C px 38 1.539200 2 N px Vector 297 Occ=0.000000D+00 E= 3.521640D+00 MO Center= 5.1D-01, -2.6D-02, 1.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.614405 4 C s 149 -3.375575 6 C s 91 -3.139949 4 C s 227 2.968775 9 C px 173 2.694172 7 C px 334 2.674506 13 C s 253 2.056600 10 N s 337 2.048738 13 C pz 172 -1.885504 7 C s 231 1.744838 9 C px Vector 298 Occ=0.000000D+00 E= 3.545730D+00 MO Center= 5.2D-01, -3.0D-01, 3.8D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.492227 5 C s 337 2.349567 13 C pz 199 1.854412 8 O s 91 -1.826973 4 C s 145 -1.831507 6 C s 162 1.816810 6 C d 2 226 -1.714247 9 C s 131 1.696080 5 C d -2 334 1.666129 13 C s 104 1.634833 4 C d -2 Vector 299 Occ=0.000000D+00 E= 3.562591D+00 MO Center= 6.1D-01, -1.4D-01, 1.5D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.973399 4 C s 118 -4.936889 5 C s 172 -3.924754 7 C s 334 3.561477 13 C s 119 2.812263 5 C px 95 -2.417256 4 C s 146 -2.244583 6 C px 149 2.240518 6 C s 92 2.168128 4 C px 410 -1.905689 18 H s Vector 300 Occ=0.000000D+00 E= 3.593186D+00 MO Center= 9.6D-01, -1.0D-01, 2.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.315595 6 C s 172 -3.720226 7 C s 199 3.024577 8 O s 173 -2.497176 7 C px 226 -2.280234 9 C s 253 2.141573 10 N s 124 -1.705843 5 C py 41 1.696115 2 N s 410 1.700351 18 H s 390 -1.613367 16 H s Vector 301 Occ=0.000000D+00 E= 3.613398D+00 MO Center= 1.0D+00, -1.1D-01, 2.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.507843 6 C s 95 4.352456 4 C s 228 -2.946172 9 C py 41 -2.756983 2 N s 174 2.701936 7 C py 172 -2.533640 7 C s 257 2.307795 10 N s 203 -1.729121 8 O s 226 1.719000 9 C s 177 1.697453 7 C px Vector 302 Occ=0.000000D+00 E= 3.645954D+00 MO Center= 9.1D-01, -2.8D-02, 2.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.228267 6 C s 149 -3.961192 6 C s 95 3.705179 4 C s 172 -2.912997 7 C s 146 -2.653915 6 C px 174 1.780504 7 C py 178 -1.536972 7 C py 227 -1.508752 9 C px 123 1.455519 5 C px 177 1.420906 7 C px Vector 303 Occ=0.000000D+00 E= 3.683426D+00 MO Center= 8.7D-01, -4.1D-01, 8.7D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.414270 4 C s 118 -2.208291 5 C s 95 -2.024241 4 C s 149 1.860209 6 C s 336 1.755243 13 C py 227 1.332795 9 C px 335 -1.246168 13 C px 172 -1.169254 7 C s 410 -1.028770 18 H s 420 -0.986168 19 H s Vector 304 Occ=0.000000D+00 E= 3.690673D+00 MO Center= 3.4D-01, -6.5D-02, 1.7D-03, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.027360 6 C s 95 -3.736729 4 C s 91 3.642956 4 C s 227 -3.407975 9 C px 253 -3.055477 10 N s 37 -2.477523 2 N s 337 -2.175145 13 C pz 365 -2.176920 14 O s 226 2.066362 9 C s 231 -2.037682 9 C px Vector 305 Occ=0.000000D+00 E= 3.695609D+00 MO Center= 1.2D+00, -1.4D-01, 2.6D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.914402 9 C s 92 2.883457 4 C px 145 -2.617942 6 C s 149 2.539649 6 C s 336 -2.372855 13 C py 91 2.261600 4 C s 95 -2.085310 4 C s 120 1.744935 5 C py 228 -1.683428 9 C py 93 -1.654846 4 C py Vector 306 Occ=0.000000D+00 E= 3.720821D+00 MO Center= 8.4D-01, -3.6D-01, 1.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -7.996008 6 C s 118 7.312339 5 C s 226 3.997808 9 C s 149 2.974168 6 C s 120 2.755528 5 C py 95 -2.450975 4 C s 146 2.351903 6 C px 91 -1.994107 4 C s 410 -1.694106 18 H s 177 -1.572318 7 C px Vector 307 Occ=0.000000D+00 E= 3.755224D+00 MO Center= 6.0D-01, -4.2D-01, 5.5D-03, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.453577 5 C s 95 4.826936 4 C s 91 -4.656643 4 C s 149 -4.193302 6 C s 41 -2.470847 2 N s 334 2.450504 13 C s 226 -2.126227 9 C s 340 2.099353 13 C py 93 -2.072560 4 C py 337 1.882560 13 C pz Vector 308 Occ=0.000000D+00 E= 3.760799D+00 MO Center= 7.2D-01, -1.9D-01, 1.5D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 6.191689 6 C s 118 -3.484546 5 C s 172 -2.579453 7 C s 146 -1.974357 6 C px 174 1.906184 7 C py 41 1.638298 2 N s 149 -1.638766 6 C s 120 -1.586363 5 C py 91 -1.433015 4 C s 257 1.356757 10 N s Vector 309 Occ=0.000000D+00 E= 3.767635D+00 MO Center= 2.5D-02, 2.7D-02, -1.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 4.057685 13 C py 93 3.448480 4 C py 172 -3.118566 7 C s 227 2.990174 9 C px 91 2.646484 4 C s 92 -2.444204 4 C px 229 2.148546 9 C pz 226 -2.000793 9 C s 228 1.934102 9 C py 120 -1.808843 5 C py Vector 310 Occ=0.000000D+00 E= 3.786188D+00 MO Center= 3.1D-01, -2.7D-01, -1.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.840275 13 C s 226 -5.078544 9 C s 337 3.870724 13 C pz 149 -3.578916 6 C s 410 -3.585275 18 H s 95 3.162809 4 C s 361 2.650827 14 O s 91 -2.165709 4 C s 333 1.904224 13 C pz 227 1.505672 9 C px Vector 311 Occ=0.000000D+00 E= 3.807076D+00 MO Center= 5.3D-01, 1.4D-02, 2.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.558778 5 C s 172 -6.547736 7 C s 92 -5.696432 4 C px 336 4.895039 13 C py 227 3.867770 9 C px 119 -2.955308 5 C px 145 2.293985 6 C s 93 1.903391 4 C py 229 1.858447 9 C pz 253 1.787813 10 N s Vector 312 Occ=0.000000D+00 E= 3.831247D+00 MO Center= 6.7D-01, -6.8D-01, -2.1D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.628101 4 C s 172 2.499632 7 C s 118 -2.395203 5 C s 334 -2.051779 13 C s 174 -1.778845 7 C py 147 -1.598331 6 C py 410 1.599235 18 H s 149 -1.556467 6 C s 120 -1.515895 5 C py 95 1.227666 4 C s Vector 313 Occ=0.000000D+00 E= 3.834437D+00 MO Center= 3.2D-01, -1.6D-01, 6.5D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.473900 4 C s 336 2.857656 13 C py 334 -2.769408 13 C s 172 -2.468553 7 C s 227 2.450823 9 C px 93 2.179788 4 C py 41 -1.489041 2 N s 410 1.413732 18 H s 175 1.169153 7 C pz 332 1.079608 13 C py Vector 314 Occ=0.000000D+00 E= 3.856345D+00 MO Center= 7.2D-01, -4.3D-01, 5.6D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -6.940995 9 C s 91 6.829287 4 C s 172 4.335909 7 C s 119 3.236273 5 C px 41 -2.653691 2 N s 227 -2.648333 9 C px 145 -2.521545 6 C s 173 -2.406463 7 C px 118 -2.020007 5 C s 92 1.981574 4 C px Vector 315 Occ=0.000000D+00 E= 3.868513D+00 MO Center= 5.3D-01, 4.0D-01, 2.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.170231 7 C s 226 -7.163181 9 C s 145 -6.181922 6 C s 334 5.685588 13 C s 118 4.724528 5 C s 174 -3.750790 7 C py 228 2.945909 9 C py 410 -2.454595 18 H s 146 2.438254 6 C px 91 -2.406924 4 C s Vector 316 Occ=0.000000D+00 E= 3.920167D+00 MO Center= 1.3D+00, 2.3D-01, 4.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 2.501545 7 C s 91 2.389785 4 C s 226 -1.836688 9 C s 334 -1.828784 13 C s 227 -1.457223 9 C px 118 -1.341235 5 C s 173 -1.259900 7 C px 149 1.221689 6 C s 95 -1.094692 4 C s 120 -0.927773 5 C py Vector 317 Occ=0.000000D+00 E= 3.930937D+00 MO Center= 8.2D-01, -1.3D-02, 1.9D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -6.214860 6 C s 226 -6.221481 9 C s 334 6.141817 13 C s 172 5.939502 7 C s 118 5.729968 5 C s 91 -3.508939 4 C s 174 -3.271816 7 C py 228 2.938901 9 C py 146 2.827496 6 C px 390 -2.747771 16 H s Vector 318 Occ=0.000000D+00 E= 3.964245D+00 MO Center= 8.4D-01, 6.3D-01, 4.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.296754 13 C s 95 3.417363 4 C s 149 -3.030934 6 C s 91 -1.959905 4 C s 172 -1.692806 7 C s 231 1.618937 9 C px 173 1.608122 7 C px 199 -1.576447 8 O s 118 1.534759 5 C s 150 1.391048 6 C px Vector 319 Occ=0.000000D+00 E= 3.982361D+00 MO Center= 2.5D-01, -4.7D-01, -4.2D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.308833 6 C s 95 3.211576 4 C s 334 2.253345 13 C s 172 2.016728 7 C s 91 -1.762855 4 C s 335 1.743522 13 C px 145 -1.581090 6 C s 108 1.498907 4 C d 2 231 1.179255 9 C px 233 1.142651 9 C pz Vector 320 Occ=0.000000D+00 E= 4.012528D+00 MO Center= -2.8D-01, -7.4D-01, -3.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.645794 6 C s 95 2.514081 4 C s 227 2.158648 9 C px 91 1.928870 4 C s 334 1.817461 13 C s 173 1.804150 7 C px 336 1.801810 13 C py 253 1.390257 10 N s 226 -1.272798 9 C s 203 -1.242127 8 O s Vector 321 Occ=0.000000D+00 E= 4.013143D+00 MO Center= 1.1D-01, 6.7D-01, 3.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -4.087824 9 C s 149 -3.931124 6 C s 95 3.893963 4 C s 172 3.733903 7 C s 118 2.849146 5 C s 145 -2.168549 6 C s 119 -2.118330 5 C px 41 -1.941823 2 N s 91 -1.939832 4 C s 232 1.858870 9 C py Vector 322 Occ=0.000000D+00 E= 4.035662D+00 MO Center= 2.1D-01, -2.5D-01, -2.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.231063 6 C s 95 4.172371 4 C s 226 3.672472 9 C s 334 -3.321375 13 C s 162 3.074239 6 C d 2 232 2.897150 9 C py 380 2.365314 15 H s 91 2.283516 4 C s 135 2.256179 5 C d 2 390 -2.129754 16 H s Vector 323 Occ=0.000000D+00 E= 4.082532D+00 MO Center= -4.9D-01, 2.4D-01, -8.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.284762 13 C s 227 2.484994 9 C px 91 2.372922 4 C s 226 -2.010249 9 C s 149 1.843846 6 C s 253 1.733236 10 N s 95 -1.709750 4 C s 229 1.693592 9 C pz 119 1.535657 5 C px 172 -1.473627 7 C s Vector 324 Occ=0.000000D+00 E= 4.086373D+00 MO Center= 5.8D-01, 2.5D-01, 1.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.680527 13 C s 118 -3.265319 5 C s 227 3.077412 9 C px 173 2.897165 7 C px 147 -2.555297 6 C py 149 -2.560014 6 C s 95 2.530531 4 C s 203 -2.073190 8 O s 239 -1.862158 9 C d -2 340 1.787309 13 C py Vector 325 Occ=0.000000D+00 E= 4.102705D+00 MO Center= 1.5D+00, -3.5D-01, 1.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 2.554240 6 C s 226 2.169303 9 C s 118 -1.785078 5 C s 172 -1.789567 7 C s 173 1.385735 7 C px 147 -1.220667 6 C py 380 -1.156649 15 H s 390 -1.159996 16 H s 149 -0.988077 6 C s 257 0.976554 10 N s Vector 326 Occ=0.000000D+00 E= 4.111856D+00 MO Center= 1.6D+00, -4.6D-01, 2.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 2.682314 7 C s 145 -2.424199 6 C s 118 1.649623 5 C s 41 1.591064 2 N s 92 -1.586775 4 C px 334 -1.488800 13 C s 380 1.489279 15 H s 93 1.138799 4 C py 91 -1.111481 4 C s 226 -1.083353 9 C s Vector 327 Occ=0.000000D+00 E= 4.126887D+00 MO Center= 2.7D-01, 2.2D-01, -8.8D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.944792 6 C s 95 -5.334485 4 C s 334 3.752086 13 C s 227 1.965351 9 C px 340 -1.851016 13 C py 178 1.774866 7 C py 231 -1.696564 9 C px 390 1.668245 16 H s 93 -1.656140 4 C py 177 -1.621204 7 C px Vector 328 Occ=0.000000D+00 E= 4.155363D+00 MO Center= 1.6D+00, -1.5D+00, 3.4D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.378302 6 C s 95 -2.125559 4 C s 334 1.172649 13 C s 253 -1.122518 10 N s 177 -1.114466 7 C px 227 -1.022741 9 C px 93 -0.905743 4 C py 385 -0.877757 15 H pz 97 -0.860204 4 C py 145 0.850121 6 C s Vector 329 Occ=0.000000D+00 E= 4.168485D+00 MO Center= 8.2D-01, -5.1D-01, 8.6D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.431007 6 C s 95 -2.370723 4 C s 257 -2.233530 10 N s 173 -1.800893 7 C px 227 -1.745354 9 C px 253 -1.682294 10 N s 118 -1.629852 5 C s 177 -1.616477 7 C px 226 1.604615 9 C s 91 1.540531 4 C s Vector 330 Occ=0.000000D+00 E= 4.204286D+00 MO Center= 1.2D+00, 4.4D-01, 4.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 -3.792114 7 C s 91 3.646212 4 C s 226 2.941014 9 C s 334 -2.863607 13 C s 95 -2.623533 4 C s 228 -2.623095 9 C py 257 2.519713 10 N s 37 -2.458814 2 N s 149 2.278672 6 C s 118 -1.883122 5 C s Vector 331 Occ=0.000000D+00 E= 4.243041D+00 MO Center= -2.9D-01, 2.5D-01, -4.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.910821 4 C s 118 -3.135825 5 C s 334 -3.070181 13 C s 149 2.631236 6 C s 95 -2.385169 4 C s 253 2.315745 10 N s 228 -1.896816 9 C py 37 -1.665918 2 N s 172 1.648249 7 C s 145 1.627014 6 C s Vector 332 Occ=0.000000D+00 E= 4.277744D+00 MO Center= 4.0D-01, -1.3D-01, 9.9D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 2.991649 6 C s 91 2.309214 4 C s 334 -2.190370 13 C s 335 -1.974786 13 C px 41 -1.766129 2 N s 172 -1.564403 7 C s 337 -1.509220 13 C pz 93 1.458083 4 C py 37 1.323843 2 N s 174 1.324580 7 C py Vector 333 Occ=0.000000D+00 E= 4.299888D+00 MO Center= 4.7D-01, 3.9D-01, -8.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.005832 7 C s 226 -6.363939 9 C s 91 -3.054655 4 C s 334 2.424609 13 C s 380 2.424555 15 H s 335 2.292081 13 C px 41 2.265522 2 N s 145 -2.058854 6 C s 199 -1.928942 8 O s 253 1.738922 10 N s Vector 334 Occ=0.000000D+00 E= 4.354782D+00 MO Center= 1.2D+00, 7.0D-01, 5.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.412599 6 C s 95 4.179187 4 C s 145 -3.268745 6 C s 150 2.079783 6 C px 178 -2.016659 7 C py 401 -1.945223 17 H s 118 1.870987 5 C s 203 1.872457 8 O s 231 1.762779 9 C px 162 -1.706154 6 C d 2 Vector 335 Occ=0.000000D+00 E= 4.365492D+00 MO Center= 2.2D-01, -5.8D-01, -1.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.409018 6 C s 118 -6.644268 5 C s 172 -5.820625 7 C s 334 -5.587945 13 C s 226 5.242453 9 C s 91 4.423502 4 C s 174 2.856738 7 C py 146 -2.626938 6 C px 228 -2.544998 9 C py 120 -2.508071 5 C py Vector 336 Occ=0.000000D+00 E= 4.392537D+00 MO Center= 5.8D-01, 3.2D-01, 2.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.458393 6 C s 95 4.458351 4 C s 149 -4.162971 6 C s 118 -3.670889 5 C s 390 -3.025272 16 H s 162 2.787536 6 C d 2 91 2.356605 4 C s 185 -2.071550 7 C d -2 120 -1.959765 5 C py 93 1.915346 4 C py Vector 337 Occ=0.000000D+00 E= 4.418814D+00 MO Center= -7.4D-01, 6.6D-01, -9.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.399196 6 C s 95 5.125017 4 C s 226 4.601400 9 C s 118 -4.562604 5 C s 91 2.756087 4 C s 173 2.516636 7 C px 172 -2.362214 7 C s 334 -2.210398 13 C s 227 1.892731 9 C px 177 1.868219 7 C px Vector 338 Occ=0.000000D+00 E= 4.428413D+00 MO Center= 8.1D-01, -7.0D-01, -1.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.359837 7 C s 118 4.505388 5 C s 119 -3.684258 5 C px 92 -3.249040 4 C px 145 -3.172959 6 C s 147 -2.772332 6 C py 91 -2.706451 4 C s 226 -2.163534 9 C s 336 2.162841 13 C py 93 1.647933 4 C py Vector 339 Occ=0.000000D+00 E= 4.452526D+00 MO Center= 9.7D-01, -1.4D-01, -8.9D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.293963 4 C s 173 -5.171812 7 C px 147 4.674214 6 C py 226 -4.680176 9 C s 119 3.716456 5 C px 145 3.218651 6 C s 174 2.981544 7 C py 227 -2.835682 9 C px 118 -2.332857 5 C s 92 2.248597 4 C px Vector 340 Occ=0.000000D+00 E= 4.501619D+00 MO Center= -8.7D-01, -9.8D-02, 2.8D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 7.716811 13 C py 91 6.705613 4 C s 93 4.807119 4 C py 95 -4.136377 4 C s 227 3.712143 9 C px 149 3.554772 6 C s 335 -3.195792 13 C px 120 -2.324634 5 C py 172 -2.235030 7 C s 92 -2.172111 4 C px Vector 341 Occ=0.000000D+00 E= 4.538330D+00 MO Center= 9.6D-01, 2.3D-01, 3.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.674661 5 C s 145 -4.621002 6 C s 173 -4.501767 7 C px 226 -4.133630 9 C s 147 4.063336 6 C py 172 3.695218 7 C s 227 -3.587046 9 C px 119 2.733868 5 C px 120 2.648717 5 C py 174 2.367460 7 C py Vector 342 Occ=0.000000D+00 E= 4.625304D+00 MO Center= -5.5D-02, -2.7D-01, 9.4D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 2.992568 4 C px 336 -2.508510 13 C py 119 2.421507 5 C px 173 -2.409014 7 C px 177 -1.841826 7 C px 227 -1.793817 9 C px 258 -1.790598 10 N px 93 -1.754547 4 C py 147 1.613297 6 C py 311 1.575196 12 O s Vector 343 Occ=0.000000D+00 E= 4.657762D+00 MO Center= -1.6D-01, 1.2D-01, 1.8D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.455306 13 C s 145 -2.615490 6 C s 95 -2.301472 4 C s 119 2.304493 5 C px 149 2.249385 6 C s 284 2.225140 11 O s 185 -1.997358 7 C d -2 14 -1.888322 1 O s 227 1.837354 9 C px 42 1.698281 2 N px Vector 344 Occ=0.000000D+00 E= 4.697932D+00 MO Center= -4.7D-02, -3.6D-01, -3.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.404292 6 C s 149 -2.182071 6 C s 95 2.141493 4 C s 231 1.934988 9 C px 336 1.930420 13 C py 390 -1.848425 16 H s 14 1.573049 1 O s 42 -1.568982 2 N px 150 1.442137 6 C px 334 -1.389475 13 C s Vector 345 Occ=0.000000D+00 E= 4.761625D+00 MO Center= 7.3D-01, -8.5D-01, 8.2D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.780264 5 C s 95 4.963347 4 C s 149 -4.987750 6 C s 145 -4.248419 6 C s 91 -4.200386 4 C s 380 -3.717205 15 H s 131 -2.516251 5 C d -2 174 -2.246966 7 C py 178 -2.049937 7 C py 162 -1.952105 6 C d 2 Vector 346 Occ=0.000000D+00 E= 4.898564D+00 MO Center= 3.0D-01, 8.7D-01, 4.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 6.267190 9 C s 253 -4.174853 10 N s 145 -2.997301 6 C s 150 -2.154464 6 C px 334 -2.063547 13 C s 390 2.050034 16 H s 257 -1.978045 10 N s 91 1.833731 4 C s 149 1.738972 6 C s 95 -1.581861 4 C s Vector 347 Occ=0.000000D+00 E= 4.901742D+00 MO Center= -4.9D-01, -1.1D+00, -3.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.004440 4 C s 37 -3.805008 2 N s 95 -3.507453 4 C s 149 3.231095 6 C s 253 2.324498 10 N s 226 -2.302216 9 C s 334 -1.653457 13 C s 89 -1.525823 4 C py 39 -1.457581 2 N py 231 -1.343926 9 C px Vector 348 Occ=0.000000D+00 E= 5.029358D+00 MO Center= -4.7D-01, 8.3D-01, 3.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.078008 9 C s 334 -2.246007 13 C s 91 1.790258 4 C s 145 1.423218 6 C s 253 -1.376414 10 N s 149 1.041381 6 C s 337 -1.009816 13 C pz 118 -0.992102 5 C s 120 -0.949062 5 C py 124 -0.893854 5 C py Vector 349 Occ=0.000000D+00 E= 5.038986D+00 MO Center= -6.5D-01, -1.6D+00, -4.7D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.686029 4 C s 149 -1.675943 6 C s 226 -1.149350 9 C s 172 0.879674 7 C s 48 0.872488 2 N d 1 53 -0.842018 2 N d 1 37 -0.729930 2 N s 178 -0.584999 7 C py 91 0.582074 4 C s 231 0.569493 9 C px Vector 350 Occ=0.000000D+00 E= 5.053007D+00 MO Center= 6.8D-01, -3.6D-01, 2.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.157851 6 C s 334 -3.941735 13 C s 91 2.157082 4 C s 174 2.139554 7 C py 149 1.886860 6 C s 228 -1.663276 9 C py 226 1.566716 9 C s 172 -1.394499 7 C s 257 1.356159 10 N s 124 -1.319378 5 C py Vector 351 Occ=0.000000D+00 E= 5.068270D+00 MO Center= -6.6D-01, 1.2D-01, 6.9D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.116228 9 C s 172 -2.047352 7 C s 95 1.927344 4 C s 149 -1.850048 6 C s 253 -0.863482 10 N s 227 0.856856 9 C px 334 0.860435 13 C s 145 0.751656 6 C s 173 0.732385 7 C px 37 0.694241 2 N s Vector 352 Occ=0.000000D+00 E= 5.073161D+00 MO Center= -4.2D-01, -3.3D-01, -2.4D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.468415 7 C s 226 -1.071974 9 C s 410 1.004316 18 H s 145 -0.879106 6 C s 334 -0.801665 13 C s 227 -0.772350 9 C px 411 0.732573 18 H s 124 0.696298 5 C py 149 -0.697654 6 C s 232 0.669773 9 C py Vector 353 Occ=0.000000D+00 E= 5.188913D+00 MO Center= 1.1D+00, 1.6D+00, 9.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.809806 4 C s 149 -2.649773 6 C s 340 1.199097 13 C py 198 1.107123 8 O pz 179 -1.099438 7 C pz 177 0.977371 7 C px 311 -0.945085 12 O s 233 0.903024 9 C pz 194 -0.887350 8 O pz 202 -0.849312 8 O pz Vector 354 Occ=0.000000D+00 E= 5.205717D+00 MO Center= 5.1D-01, -1.3D+00, -1.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.214997 5 C s 226 -1.598006 9 C s 14 1.465501 1 O s 145 -1.424251 6 C s 124 -1.335410 5 C py 336 1.303949 13 C py 334 -1.186767 13 C s 332 1.065152 13 C py 68 -1.058980 3 O s 172 1.034962 7 C s Vector 355 Occ=0.000000D+00 E= 5.219882D+00 MO Center= -2.2D-01, -5.6D-01, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.774570 6 C s 95 2.643206 4 C s 231 1.223187 9 C px 9 0.979239 1 O pz 233 0.975097 9 C pz 178 -0.833681 7 C py 5 -0.798811 1 O pz 179 -0.751508 7 C pz 306 -0.641432 12 O pz 13 -0.614290 1 O pz Vector 356 Occ=0.000000D+00 E= 5.225161D+00 MO Center= 1.9D-01, 6.2D-02, 3.1D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 1.386298 12 O s 336 -1.094992 13 C py 259 -1.083375 10 N py 341 -1.065039 13 C pz 233 1.043510 9 C pz 226 0.901474 9 C s 232 0.895700 9 C py 257 -0.867036 10 N s 143 0.844643 6 C py 92 0.826838 4 C px Vector 357 Occ=0.000000D+00 E= 5.228850D+00 MO Center= -2.5D-01, 5.2D-02, 1.9D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.655298 4 C s 149 -2.616459 6 C s 226 -1.628363 9 C s 336 1.361336 13 C py 91 1.212415 4 C s 92 -1.124840 4 C px 37 -0.974358 2 N s 332 0.931838 13 C py 253 0.924913 10 N s 178 -0.914090 7 C py Vector 358 Occ=0.000000D+00 E= 5.239290D+00 MO Center= -8.8D-01, -1.1D+00, -3.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.843653 4 C s 149 -2.748468 6 C s 68 1.651104 3 O s 42 1.397516 2 N px 226 -1.396179 9 C s 91 1.364662 4 C s 336 1.243293 13 C py 232 1.126658 9 C py 177 1.086816 7 C px 124 1.074836 5 C py Vector 359 Occ=0.000000D+00 E= 5.247849D+00 MO Center= -1.5D+00, -8.8D-01, -4.5D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.113651 6 C s 95 4.044170 4 C s 178 -1.688060 7 C py 68 1.471179 3 O s 118 -1.367045 5 C s 232 1.355760 9 C py 284 1.300214 11 O s 177 1.272498 7 C px 41 -1.233387 2 N s 231 1.210154 9 C px Vector 360 Occ=0.000000D+00 E= 5.262342D+00 MO Center= -1.2D+00, 1.1D+00, 1.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.166106 3 O s 42 1.781561 2 N px 14 -1.292451 1 O s 336 1.012218 13 C py 258 0.981143 10 N px 311 -0.942439 12 O s 41 -0.900965 2 N s 279 0.894872 11 O pz 123 0.867679 5 C px 96 -0.823792 4 C px Vector 361 Occ=0.000000D+00 E= 5.267667D+00 MO Center= -1.6D-01, 1.8D+00, 8.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 2.938504 12 O s 149 -1.876227 6 C s 259 -1.880616 10 N py 260 -1.767672 10 N pz 95 1.705167 4 C s 226 -1.709796 9 C s 253 1.618667 10 N s 284 -1.554733 11 O s 91 1.311597 4 C s 227 1.282092 9 C px Vector 362 Occ=0.000000D+00 E= 5.284280D+00 MO Center= 3.4D-01, -2.2D+00, -3.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.407795 6 C s 95 4.980909 4 C s 14 -3.476340 1 O s 43 -3.022338 2 N py 68 2.377105 3 O s 123 2.050262 5 C px 177 1.863760 7 C px 42 1.821194 2 N px 232 1.819793 9 C py 97 1.770583 4 C py Vector 363 Occ=0.000000D+00 E= 5.317704D+00 MO Center= -7.6D-01, -1.4D+00, -5.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.541131 6 C s 95 -3.111194 4 C s 41 -3.040709 2 N s 68 1.920095 3 O s 37 1.635961 2 N s 104 -1.619087 4 C d -2 380 -1.562987 15 H s 177 -1.345755 7 C px 226 1.349169 9 C s 42 1.283759 2 N px Vector 364 Occ=0.000000D+00 E= 5.336959D+00 MO Center= -4.3D-01, 7.3D-01, 2.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 2.482266 11 O s 258 1.828612 10 N px 257 -1.767595 10 N s 118 1.749795 5 C s 226 -1.680426 9 C s 91 -1.449489 4 C s 93 -1.293955 4 C py 336 -1.267840 13 C py 145 -1.256349 6 C s 340 1.219202 13 C py Vector 365 Occ=0.000000D+00 E= 5.343623D+00 MO Center= -6.9D-01, 7.3D-01, 1.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.776310 4 C s 284 4.264130 11 O s 149 -3.947705 6 C s 257 -3.468619 10 N s 340 3.323459 13 C py 258 2.992757 10 N px 91 2.331224 4 C s 177 2.119939 7 C px 226 2.093419 9 C s 172 -2.056554 7 C s Vector 366 Occ=0.000000D+00 E= 5.389947D+00 MO Center= 1.2D-01, -3.7D-01, 3.4D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 2.046214 10 N s 143 1.940496 6 C py 115 1.804694 5 C px 88 1.579642 4 C px 169 -1.583494 7 C px 223 -1.574805 9 C px 41 -1.556844 2 N s 149 -1.534059 6 C s 95 1.357435 4 C s 173 -1.235706 7 C px Vector 367 Occ=0.000000D+00 E= 5.411711D+00 MO Center= -8.6D-01, 2.3D-01, -1.4D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -2.738618 3 O s 41 2.559481 2 N s 340 2.154291 13 C py 336 -2.138593 13 C py 42 -2.074920 2 N px 91 -1.548834 4 C s 339 1.445762 13 C px 358 -1.261505 14 O px 93 -1.220708 4 C py 412 1.157362 18 H s Vector 368 Occ=0.000000D+00 E= 5.651895D+00 MO Center= -6.0D-01, 5.9D-01, 2.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.051797 13 C s 95 2.842098 4 C s 257 -2.380307 10 N s 41 -2.367172 2 N s 149 -2.375730 6 C s 228 1.983955 9 C py 93 -1.702041 4 C py 232 1.687109 9 C py 255 1.583396 10 N py 50 -1.353777 2 N d -2 Vector 369 Occ=0.000000D+00 E= 5.674719D+00 MO Center= -7.7D-01, 5.3D-01, -1.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.422044 10 N s 149 -2.002756 6 C s 311 -1.904277 12 O s 172 -1.781259 7 C s 231 1.728106 9 C px 95 1.560056 4 C s 173 1.534934 7 C px 227 1.480570 9 C px 54 -1.322158 2 N d 2 266 -1.320506 10 N d -2 Vector 370 Occ=0.000000D+00 E= 5.691287D+00 MO Center= -5.9D-01, -3.7D-01, -1.6D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.159197 2 N s 93 2.086349 4 C py 39 1.856459 2 N py 172 1.761066 7 C s 255 1.508458 10 N py 50 1.481999 2 N d -2 97 1.464602 4 C py 95 1.339881 4 C s 149 -1.346013 6 C s 257 -1.336161 10 N s Vector 371 Occ=0.000000D+00 E= 5.725333D+00 MO Center= -8.6D-01, 1.1D-01, -1.1D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.656929 9 C s 118 -1.875991 5 C s 257 -1.625399 10 N s 334 -1.615625 13 C s 41 1.568011 2 N s 91 1.518695 4 C s 361 -1.469612 14 O s 341 1.420663 13 C pz 365 1.385101 14 O s 360 -1.358627 14 O pz Vector 372 Occ=0.000000D+00 E= 5.750008D+00 MO Center= -4.5D-01, -9.1D-01, -1.9D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.291565 13 C s 54 2.175914 2 N d 2 108 1.823730 4 C d 2 14 -1.783329 1 O s 311 -1.781402 12 O s 257 1.689738 10 N s 104 1.518726 4 C d -2 226 1.412548 9 C s 68 1.310022 3 O s 335 1.277611 13 C px Vector 373 Occ=0.000000D+00 E= 5.837949D+00 MO Center= 1.6D+00, 1.4D+00, 9.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.140907 4 C s 149 -3.905105 6 C s 199 -3.719147 8 O s 257 -3.046700 10 N s 232 2.575496 9 C py 178 -1.992977 7 C py 334 -1.847908 13 C s 172 1.809187 7 C s 91 1.766712 4 C s 174 1.685105 7 C py Vector 374 Occ=0.000000D+00 E= 6.193958D+00 MO Center= -8.4D-01, -5.8D-04, -1.2D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.996471 4 C s 95 -3.071928 4 C s 149 2.767477 6 C s 336 2.482808 13 C py 37 -1.864656 2 N s 420 -1.622452 19 H s 257 1.495601 10 N s 253 -1.371931 10 N s 359 1.375188 14 O py 340 -1.355787 13 C py Vector 375 Occ=0.000000D+00 E= 6.214119D+00 MO Center= -7.2D-01, 1.0D+00, -1.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.288564 9 C s 253 -2.541467 10 N s 334 -2.539805 13 C s 41 2.456487 2 N s 336 -2.451131 13 C py 95 -2.399837 4 C s 257 2.196253 10 N s 149 2.081831 6 C s 280 2.038222 11 O s 227 -1.903285 9 C px Vector 376 Occ=0.000000D+00 E= 6.246356D+00 MO Center= -8.4D-01, -8.7D-01, -3.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 2.886687 2 N s 95 2.892328 4 C s 149 -2.782732 6 C s 41 -2.459263 2 N s 91 -2.337954 4 C s 253 -2.203921 10 N s 226 1.949553 9 C s 64 -1.902410 3 O s 10 -1.819828 1 O s 257 1.632679 10 N s Vector 377 Occ=0.000000D+00 E= 6.348144D+00 MO Center= 2.0D+00, 1.5D+00, 1.1D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.709780 6 C s 95 2.472098 4 C s 196 -1.964445 8 O px 185 -1.841968 7 C d -2 162 1.620250 6 C d 2 390 -1.524941 16 H s 227 -1.313996 9 C px 172 1.280525 7 C s 177 1.258446 7 C px 170 -1.146151 7 C py Vector 378 Occ=0.000000D+00 E= 6.505342D+00 MO Center= -7.6D-01, 1.8D+00, 6.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 3.180803 12 O s 280 -2.594701 11 O s 311 -2.439816 12 O s 227 2.057596 9 C px 284 1.816160 11 O s 172 -1.630483 7 C s 334 1.603571 13 C s 254 -1.567941 10 N px 258 1.486875 10 N px 250 -1.469604 10 N px Vector 379 Occ=0.000000D+00 E= 6.519095D+00 MO Center= -9.5D-01, -2.1D+00, -5.9D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -3.079907 3 O s 334 3.085716 13 C s 10 2.874954 1 O s 118 -2.181708 5 C s 38 -2.025255 2 N px 92 2.013067 4 C px 14 -1.937658 1 O s 68 1.912400 3 O s 34 -1.817269 2 N px 93 -1.543115 4 C py Vector 380 Occ=0.000000D+00 E= 6.931153D+00 MO Center= -3.8D-01, -3.4D+00, -7.9D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.866254 1 O d 1 20 -0.432742 1 O d 0 26 -0.426007 1 O d 1 41 -0.394280 2 N s 73 0.355230 3 O d -1 19 -0.322364 1 O d -1 91 0.292453 4 C s 337 0.253232 13 C pz 149 -0.232965 6 C s 227 0.227554 9 C px Vector 381 Occ=0.000000D+00 E= 6.942288D+00 MO Center= -2.7D-01, 2.9D+00, 1.3D+00, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 0.834142 13 C s 318 -0.710532 12 O d 1 257 -0.649339 10 N s 319 -0.600743 12 O d 2 228 0.522167 9 C py 149 0.512469 6 C s 254 -0.412407 10 N px 316 -0.407697 12 O d -1 95 -0.369240 4 C s 323 0.350896 12 O d 1 Vector 382 Occ=0.000000D+00 E= 6.961882D+00 MO Center= -1.7D+00, -2.5D+00, -9.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.575376 6 C s 95 -1.228498 4 C s 73 -0.998796 3 O d -1 92 0.691013 4 C px 336 -0.688189 13 C py 231 -0.674664 9 C px 226 0.627248 9 C s 178 0.577287 7 C py 257 -0.579018 10 N s 118 -0.568557 5 C s Vector 383 Occ=0.000000D+00 E= 6.993882D+00 MO Center= -1.5D+00, 2.1D+00, 1.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.830923 6 C s 340 -0.807814 13 C py 95 -0.730244 4 C s 290 0.628385 11 O d 0 336 -0.613943 13 C py 289 0.538001 11 O d -1 365 -0.524930 14 O s 421 0.497594 19 H s 118 -0.488172 5 C s 97 0.476814 4 C py Vector 384 Occ=0.000000D+00 E= 7.021498D+00 MO Center= -9.3D-01, -1.7D+00, -4.8D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.443472 13 C s 41 -1.230637 2 N s 93 -0.920909 4 C py 118 -0.924217 5 C s 257 -0.839457 10 N s 226 0.672951 9 C s 380 0.634564 15 H s 232 0.591212 9 C py 74 -0.554335 3 O d 0 145 0.546570 6 C s Vector 385 Occ=0.000000D+00 E= 7.025895D+00 MO Center= 1.2D-01, 1.7D+00, 9.8D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.762613 7 C s 227 -1.210011 9 C px 257 1.212302 10 N s 280 1.040192 11 O s 336 -0.995783 13 C py 229 -0.923623 9 C pz 254 0.921946 10 N px 228 -0.841207 9 C py 334 -0.698883 13 C s 173 -0.691082 7 C px Vector 386 Occ=0.000000D+00 E= 7.042656D+00 MO Center= 1.7D+00, 1.6D+00, 1.1D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 210 0.764355 8 O d 1 208 0.585237 8 O d -1 226 -0.534198 9 C s 215 -0.478310 8 O d 1 311 0.478270 12 O s 211 0.419656 8 O d 2 38 -0.392192 2 N px 118 -0.390100 5 C s 64 -0.378399 3 O s 172 0.365035 7 C s Vector 387 Occ=0.000000D+00 E= 7.055170D+00 MO Center= -8.9D-01, -2.1D+00, -7.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.393221 5 C s 172 1.598511 7 C s 227 -1.553900 9 C px 145 -1.471215 6 C s 10 -1.324567 1 O s 38 1.242756 2 N px 91 -1.231265 4 C s 64 1.218416 3 O s 334 -1.176074 13 C s 336 -1.128052 13 C py Vector 388 Occ=0.000000D+00 E= 7.085887D+00 MO Center= -1.3D+00, 1.8D+00, 6.7D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 2.996285 13 C py 226 -2.034716 9 C s 93 1.862674 4 C py 91 1.283585 4 C s 172 1.247414 7 C s 92 -1.237852 4 C px 307 -1.120318 12 O s 118 1.041450 5 C s 335 -0.948028 13 C px 228 0.938798 9 C py Vector 389 Occ=0.000000D+00 E= 7.106150D+00 MO Center= 1.6D+00, 1.9D+00, 1.2D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -0.763271 5 C s 149 -0.761653 6 C s 95 0.717287 4 C s 209 0.685564 8 O d 0 172 -0.579291 7 C s 208 0.553253 8 O d -1 334 0.524668 13 C s 93 -0.491525 4 C py 336 -0.480939 13 C py 92 0.474442 4 C px Vector 390 Occ=0.000000D+00 E= 7.119013D+00 MO Center= -8.7D-01, -1.8D+00, -5.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.706116 1 O d -1 336 -0.690070 13 C py 226 0.639126 9 C s 75 0.577590 3 O d 1 93 -0.511035 4 C py 337 -0.508397 13 C pz 91 -0.504711 4 C s 24 -0.497185 1 O d -1 334 0.453258 13 C s 361 -0.417270 14 O s Vector 391 Occ=0.000000D+00 E= 7.122158D+00 MO Center= -9.8D-01, 1.2D+00, 3.0D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.285266 4 C s 149 -1.288484 6 C s 172 -0.993250 7 C s 226 0.768019 9 C s 118 -0.608996 5 C s 227 0.583786 9 C px 291 0.529014 11 O d 1 178 -0.498249 7 C py 232 0.496208 9 C py 173 0.490745 7 C px Vector 392 Occ=0.000000D+00 E= 7.154059D+00 MO Center= -8.3D-01, 8.8D-01, 2.4D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 1.026968 9 C s 172 -0.910604 7 C s 317 -0.625638 12 O d 0 227 0.612672 9 C px 173 0.517183 7 C px 290 0.447315 11 O d 0 322 0.437053 12 O d 0 336 -0.411258 13 C py 75 0.397525 3 O d 1 334 0.378003 13 C s Vector 393 Occ=0.000000D+00 E= 7.159914D+00 MO Center= -1.0D+00, -1.4D+00, -6.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.192532 5 C s 92 -1.015505 4 C px 95 -0.856754 4 C s 334 -0.799050 13 C s 149 0.783906 6 C s 119 -0.717782 5 C px 93 0.692118 4 C py 75 -0.659218 3 O d 1 227 0.597212 9 C px 232 -0.589410 9 C py Vector 394 Occ=0.000000D+00 E= 7.175877D+00 MO Center= -1.0D+00, 6.9D-01, -9.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.451930 13 C s 92 1.801525 4 C px 118 -1.644922 5 C s 172 -1.649289 7 C s 149 -1.551574 6 C s 95 1.441726 4 C s 227 1.391254 9 C px 337 0.945096 13 C pz 119 0.915535 5 C px 93 -0.860964 4 C py Vector 395 Occ=0.000000D+00 E= 7.237137D+00 MO Center= -1.0D+00, 3.3D-01, -2.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 0.833336 9 C px 256 -0.573584 10 N pz 254 -0.568139 10 N px 38 0.561186 2 N px 39 -0.562504 2 N py 255 -0.539407 10 N py 307 0.517662 12 O s 92 -0.492893 4 C px 72 -0.488410 3 O d -2 10 -0.428166 1 O s Vector 396 Occ=0.000000D+00 E= 7.257256D+00 MO Center= -1.0D+00, -4.1D-01, -2.7D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.176888 5 C s 172 1.122207 7 C s 145 -1.022006 6 C s 91 -0.759527 4 C s 68 -0.704590 3 O s 226 -0.646268 9 C s 95 -0.636743 4 C s 149 0.633366 6 C s 284 -0.624368 11 O s 72 0.599429 3 O d -2 Vector 397 Occ=0.000000D+00 E= 7.291177D+00 MO Center= -1.9D-02, -1.0D-01, -7.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.585644 7 C s 226 -2.178400 9 C s 336 1.759349 13 C py 199 -1.532371 8 O s 145 -1.473346 6 C s 118 1.328310 5 C s 228 1.164318 9 C py 203 -1.103737 8 O s 257 1.090657 10 N s 92 -1.041895 4 C px Vector 398 Occ=0.000000D+00 E= 7.311164D+00 MO Center= 1.1D+00, 1.1D+00, 5.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.403412 7 C s 199 -3.014307 8 O s 145 -2.471454 6 C s 149 1.791262 6 C s 201 1.564204 8 O py 203 -1.391048 8 O s 95 -1.285548 4 C s 400 1.195467 17 H s 178 1.157077 7 C py 336 -0.997320 13 C py Vector 399 Occ=0.000000D+00 E= 7.340155D+00 MO Center= -4.1D-01, 1.6D+00, -1.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.274303 9 C s 172 -1.759109 7 C s 365 -1.528280 14 O s 257 -1.470259 10 N s 199 1.446844 8 O s 361 -1.401706 14 O s 255 1.291090 10 N py 254 -1.130592 10 N px 228 1.007894 9 C py 420 0.930859 19 H s Vector 400 Occ=0.000000D+00 E= 7.376639D+00 MO Center= -9.5D-01, -6.9D-01, -7.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.761318 4 C s 41 -2.158801 2 N s 95 1.917884 4 C s 149 -1.818895 6 C s 37 -1.711703 2 N s 253 -1.707496 10 N s 39 -1.530462 2 N py 92 -1.269159 4 C px 172 -1.172168 7 C s 336 1.175490 13 C py Vector 401 Occ=0.000000D+00 E= 7.390540D+00 MO Center= -9.5D-01, 1.9D-01, -1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -2.126501 9 C s 91 2.013364 4 C s 361 -1.941302 14 O s 334 1.805272 13 C s 336 1.706443 13 C py 365 -1.667990 14 O s 257 1.579474 10 N s 149 1.310991 6 C s 364 -1.060909 14 O pz 95 -1.040867 4 C s Vector 402 Occ=0.000000D+00 E= 7.413916D+00 MO Center= -1.2D+00, 5.2D-01, -9.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 -2.660140 10 N s 226 2.600292 9 C s 257 -2.503039 10 N s 91 -2.327572 4 C s 284 2.215244 11 O s 336 -2.105626 13 C py 41 1.972511 2 N s 227 -1.587627 9 C px 68 -1.516147 3 O s 37 1.406273 2 N s Vector 403 Occ=0.000000D+00 E= 7.442671D+00 MO Center= 5.7D-01, 2.2D+00, 1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -2.962461 12 O s 253 2.862140 10 N s 307 -2.052238 12 O s 255 1.365694 10 N py 258 1.337389 10 N px 284 1.237231 11 O s 260 1.110740 10 N pz 309 1.084897 12 O py 310 0.997296 12 O pz 334 -0.973435 13 C s Vector 404 Occ=0.000000D+00 E= 7.461817D+00 MO Center= -7.4D-01, -2.9D+00, -7.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 5.407657 2 N s 10 -2.341447 1 O s 14 -2.147322 1 O s 149 2.006900 6 C s 95 -1.881962 4 C s 91 -1.743144 4 C s 64 -1.557319 3 O s 12 -1.511493 1 O py 119 -1.156631 5 C px 340 -1.123340 13 C py Vector 405 Occ=0.000000D+00 E= 7.484118D+00 MO Center= -1.4D+00, -2.5D-01, -4.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.835723 1 O s 68 -2.829103 3 O s 284 2.336541 11 O s 38 -2.162290 2 N px 92 2.118627 4 C px 42 -1.977187 2 N px 311 -1.897955 12 O s 280 1.846961 11 O s 254 1.825535 10 N px 64 -1.800025 3 O s Vector 406 Occ=0.000000D+00 E= 7.497547D+00 MO Center= -5.6D-02, 1.0D+00, 5.9D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 3.020443 12 O s 172 -2.605820 7 C s 334 2.491599 13 C s 68 -2.459502 3 O s 118 -2.416567 5 C s 284 -2.278760 11 O s 254 -2.124080 10 N px 92 1.896519 4 C px 307 1.902957 12 O s 14 1.878987 1 O s Vector 407 Occ=0.000000D+00 E= 7.510834D+00 MO Center= -7.2D-02, 9.0D-01, 3.7D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 3.737124 10 N s 14 2.807349 1 O s 95 2.459233 4 C s 68 -2.410383 3 O s 149 -2.164969 6 C s 38 -2.024444 2 N px 42 -2.025233 2 N px 92 1.991990 4 C px 172 -1.787099 7 C s 280 -1.771731 11 O s Vector 408 Occ=0.000000D+00 E= 7.650892D+00 MO Center= 2.0D+00, 1.9D+00, 1.2D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.499163 4 C s 145 2.392025 6 C s 149 -2.383323 6 C s 174 2.357083 7 C py 200 2.346671 8 O px 400 -2.281001 17 H s 334 -1.838421 13 C s 203 -1.690595 8 O s 253 1.587684 10 N s 177 1.546546 7 C px Vector 409 Occ=0.000000D+00 E= 7.714366D+00 MO Center= -8.1D-01, 4.2D-01, -1.7D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 2.242741 14 O s 420 2.137680 19 H s 334 -1.772392 13 C s 363 -1.560006 14 O py 232 1.198381 9 C py 340 -1.194757 13 C py 149 -1.087764 6 C s 362 1.082914 14 O px 231 1.005934 9 C px 364 0.984697 14 O pz Vector 410 Occ=0.000000D+00 E= 2.397823D+01 MO Center= 1.0D+00, -4.3D-01, 1.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.866048 4 C s 149 -1.556255 6 C s 137 1.087751 6 C s 110 1.075626 5 C s 334 -1.069842 13 C s 136 -0.997065 6 C s 109 -0.984860 5 C s 83 0.957322 4 C s 164 0.881128 7 C s 82 -0.876555 4 C s Vector 411 Occ=0.000000D+00 E= 2.421131D+01 MO Center= -1.1D-01, -1.8D-01, -1.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.933534 13 C s 326 1.643056 13 C s 325 -1.490384 13 C s 149 -1.038185 6 C s 95 1.023931 4 C s 83 -1.007540 4 C s 93 -0.953540 4 C py 82 0.914834 4 C s 218 -0.879722 9 C s 217 0.798641 9 C s Vector 412 Occ=0.000000D+00 E= 2.428849D+01 MO Center= 1.0D+00, 2.1D-01, 3.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 164 1.638825 7 C s 163 -1.478403 7 C s 83 -0.934777 4 C s 218 0.924408 9 C s 168 -0.855656 7 C s 82 0.845172 4 C s 217 -0.834975 9 C s 95 0.823763 4 C s 257 -0.777556 10 N s 149 -0.705946 6 C s Vector 413 Occ=0.000000D+00 E= 2.430560D+01 MO Center= 7.8D-01, 2.7D-01, 3.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 1.401490 9 C s 217 -1.267737 9 C s 164 -1.124076 7 C s 163 1.015076 7 C s 137 0.962927 6 C s 83 -0.933966 4 C s 136 -0.872368 6 C s 82 0.844333 4 C s 227 0.662324 9 C px 222 -0.611663 9 C s Vector 414 Occ=0.000000D+00 E= 2.433843D+01 MO Center= 1.3D+00, -1.1D+00, 3.7D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 1.707738 5 C s 109 -1.543845 5 C s 137 -1.134123 6 C s 136 1.026121 6 C s 83 -0.812139 4 C s 149 0.800795 6 C s 114 -0.750526 5 C s 82 0.734814 4 C s 95 -0.665293 4 C s 120 0.620460 5 C py Vector 415 Occ=0.000000D+00 E= 2.453700D+01 MO Center= 3.3D-01, -2.1D-01, -3.2D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 326 1.423108 13 C s 325 -1.273218 13 C s 149 1.187240 6 C s 95 -1.115897 4 C s 137 -0.952147 6 C s 118 -0.918997 5 C s 218 0.877899 9 C s 83 0.857616 4 C s 136 0.852673 6 C s 330 -0.810195 13 C s Vector 416 Occ=0.000000D+00 E= 3.583580D+01 MO Center= -6.6D-01, 3.9D-01, 1.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 245 -1.813733 10 N s 244 1.693912 10 N s 29 -1.419883 2 N s 28 1.326262 2 N s 149 0.919397 6 C s 95 -0.808864 4 C s 257 -0.803346 10 N s 227 -0.658010 9 C px 226 0.537075 9 C s 228 0.529422 9 C py Vector 417 Occ=0.000000D+00 E= 3.585492D+01 MO Center= -6.8D-01, -7.3D-01, -1.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 -1.814660 2 N s 28 1.694045 2 N s 245 1.421088 10 N s 244 -1.326450 10 N s 41 -0.912471 2 N s 118 0.739299 5 C s 93 -0.727194 4 C py 257 0.704510 10 N s 228 -0.633057 9 C py 227 0.567019 9 C px Vector 418 Occ=0.000000D+00 E= 5.024054D+01 MO Center= -1.0D+00, 5.8D-01, 8.1D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.688053 10 N s 272 1.349342 11 O s 41 1.292482 2 N s 271 -1.292379 11 O s 299 1.197578 12 O s 298 -1.147048 12 O s 56 1.056488 3 O s 55 -1.011942 3 O s 2 0.898664 1 O s 1 -0.860849 1 O s Vector 419 Occ=0.000000D+00 E= 5.025495D+01 MO Center= -8.3D-01, -9.2D-01, -1.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.565955 2 N s 2 1.349757 1 O s 1 -1.292508 1 O s 56 1.283821 3 O s 257 -1.269778 10 N s 55 -1.229262 3 O s 299 -1.056582 12 O s 298 1.011646 12 O s 272 -0.872167 11 O s 271 0.835063 11 O s Vector 420 Occ=0.000000D+00 E= 5.027134D+01 MO Center= 1.7D+00, 1.7D+00, 1.1D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 -2.188867 8 O s 190 2.091963 8 O s 199 -1.018382 8 O s 174 0.753757 7 C py 145 0.740604 6 C s 173 0.725169 7 C px 118 -0.712952 5 C s 272 -0.683584 11 O s 271 0.654235 11 O s 334 -0.596668 13 C s Vector 421 Occ=0.000000D+00 E= 5.033830D+01 MO Center= -7.7D-01, 4.5D-01, -1.6D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 353 -2.247893 14 O s 352 2.148736 14 O s 361 -0.954627 14 O s 334 0.468463 13 C s 337 -0.433532 13 C pz 272 -0.430992 11 O s 271 0.411828 11 O s 357 0.396239 14 O s 145 0.362561 6 C s 364 -0.359137 14 O pz Vector 422 Occ=0.000000D+00 E= 5.036097D+01 MO Center= -9.4D-01, 1.6D-01, 8.8D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 299 -1.231053 12 O s 272 1.182510 11 O s 56 -1.176394 3 O s 298 1.175742 12 O s 271 -1.129354 11 O s 55 1.123568 3 O s 2 1.035693 1 O s 1 -0.989265 1 O s 311 0.593488 12 O s 280 0.527014 11 O s Vector 423 Occ=0.000000D+00 E= 5.036743D+01 MO Center= -7.6D-01, -4.7D-01, -3.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 -1.282700 1 O s 1 1.225027 1 O s 56 1.172200 3 O s 299 -1.171193 12 O s 55 -1.119396 3 O s 298 1.118409 12 O s 272 0.944220 11 O s 271 -0.901640 11 O s 334 -0.841276 13 C s 10 -0.539139 1 O s center of mass -------------- x = -0.04036135 y = 0.02212739 z = -0.00101970 moments of inertia (a.u.) ------------------ 3490.178971326146 -190.619357048462 -441.317360576319 -190.619357048462 1801.181866164257 -876.593278544995 -441.317360576319 -876.593278544995 4106.331837864143 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -52.000000 -52.000000 103.000000 1 1 0 0 2.060224 0.767580 0.767580 0.525065 1 0 1 0 0.252768 -0.777102 -0.777102 1.806972 1 0 0 1 0.630391 0.266724 0.266724 0.096943 2 2 0 0 -62.542030 -357.655295 -357.655295 652.768560 2 1 1 0 -1.826468 -45.981689 -45.981689 90.136909 2 1 0 1 -0.259909 -117.870553 -117.870553 235.481197 2 0 2 0 -94.903972 -780.683632 -780.683632 1466.463292 2 0 1 1 -11.306504 -224.966849 -224.966849 438.627194 2 0 0 2 -67.730681 -186.672524 -186.672524 305.614367 Line search: step= 1.00 grad=-2.6D-05 hess= 6.8D-06 energy= -791.767178 mode=downhill new step= 1.88 predicted energy= -791.767183 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 -------- 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 -0.14345939 -3.59161461 -0.77605489 2 N 7.0000 -0.71802137 -2.49377975 -0.71421523 3 O 8.0000 -1.92779560 -2.37174372 -0.92684907 4 C 6.0000 0.01931866 -1.34729439 -0.37517938 5 C 6.0000 1.34647180 -1.47136901 -0.05579919 6 C 6.0000 2.07739449 -0.39507499 0.42691631 7 C 6.0000 1.43793680 0.82107842 0.70824163 8 O 8.0000 2.16327850 1.81630319 1.26586236 9 C 6.0000 0.08975303 0.98556543 0.41176239 10 N 7.0000 -0.61794157 2.15224456 0.70800145 11 O 8.0000 -1.74456267 2.27896191 0.18512644 12 O 8.0000 -0.15286960 3.01757836 1.45241174 13 C 6.0000 -0.67159424 -0.02980258 -0.39290442 14 O 8.0000 -0.82667045 0.40374560 -1.75810051 15 H 1.0000 1.80122321 -2.44824739 -0.15451405 16 H 1.0000 3.13462479 -0.49752825 0.64581162 17 H 1.0000 3.05161276 1.47157621 1.38664283 18 H 1.0000 -1.67301554 -0.13994422 0.02879006 19 H 1.0000 -1.41833088 1.16036968 -1.69134554 Atomic Mass ----------- O 15.994910 N 14.003070 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 928.9855954259 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.5355923285 1.8140290138 0.0931278963 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 27 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 27 5s4p2d O 6-311++G(2d,2p) 11 27 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 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: 428 number of shells: 184 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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: 911 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 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.11369E-06 Largest S eigenvalue : 8.70955E-06 !! The overlap matrix has 5 vectors deemed linearly dependent with eigenvalues: 1.11D-06 1.80D-06 2.35D-06 7.50D-06 8.71D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Time after variat. SCF: 1557.5 Time prior to 1st pass: 1557.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62248746 Stack Space remaining (MW): 62.26 62256420 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -791.7671583138 -1.72D+03 1.06D-04 1.25D-04 1565.0 d= 0,ls=0.0,diis 2 -791.7671786810 -2.04D-05 8.75D-06 4.63D-06 1572.6 d= 0,ls=0.0,diis 3 -791.7671782271 4.54D-07 5.79D-06 1.16D-05 1580.0 Total DFT energy = -791.767178227102 One electron energy = -2944.537743415307 Coulomb energy = 1322.973336514872 Exchange-Corr. energy = -99.188366752537 Nuclear repulsion energy = 928.985595425869 Numeric. integr. density = 104.000002379815 Total iterative time = 22.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.913851D+01 MO Center= 2.2D+00, 1.8D+00, 1.3D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.551690 8 O s 191 0.469513 8 O s Vector 2 Occ=2.000000D+00 E=-1.907831D+01 MO Center= -1.7D+00, 2.3D+00, 1.9D-01, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.551640 11 O s 272 0.469554 11 O s Vector 3 Occ=2.000000D+00 E=-1.907727D+01 MO Center= -1.5D-01, 3.0D+00, 1.5D+00, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.551636 12 O s 299 0.469550 12 O s 257 -0.030085 10 N s Vector 4 Occ=2.000000D+00 E=-1.907661D+01 MO Center= -1.9D+00, -2.4D+00, -9.3D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.551671 3 O s 56 0.469582 3 O s 41 -0.026200 2 N s Vector 5 Occ=2.000000D+00 E=-1.907305D+01 MO Center= -1.4D-01, -3.6D+00, -7.8D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.551674 1 O s 2 0.469579 1 O s 41 -0.026515 2 N s Vector 6 Occ=2.000000D+00 E=-1.906411D+01 MO Center= -8.3D-01, 4.0D-01, -1.8D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 0.551693 14 O s 353 0.469535 14 O s Vector 7 Occ=2.000000D+00 E=-1.446672D+01 MO Center= -6.2D-01, 2.2D+00, 7.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 0.557912 10 N s 245 0.465538 10 N s Vector 8 Occ=2.000000D+00 E=-1.446259D+01 MO Center= -7.2D-01, -2.5D+00, -7.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.557911 2 N s 29 0.465540 2 N s Vector 9 Occ=2.000000D+00 E=-1.019189D+01 MO Center= 1.4D+00, 8.2D-01, 7.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.563375 7 C s 164 0.463073 7 C s 95 -0.029038 4 C s Vector 10 Occ=2.000000D+00 E=-1.015563D+01 MO Center= -6.7D-01, -3.0D-02, -3.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 0.563479 13 C s 326 0.462997 13 C s Vector 11 Occ=2.000000D+00 E=-1.012932D+01 MO Center= 9.0D-02, 9.9D-01, 4.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 0.563284 9 C s 218 0.463044 9 C s Vector 12 Occ=2.000000D+00 E=-1.012406D+01 MO Center= 5.3D-02, -1.4D+00, -3.7D-01, r^2= 7.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 0.555956 4 C s 83 0.457084 4 C s 109 0.090368 5 C s 110 0.074427 5 C s Vector 13 Occ=2.000000D+00 E=-1.012182D+01 MO Center= 1.3D+00, -1.5D+00, -6.4D-02, r^2= 7.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 0.555872 5 C s 110 0.457046 5 C s 82 -0.090510 4 C s 83 -0.074312 4 C s Vector 14 Occ=2.000000D+00 E=-1.010285D+01 MO Center= 2.1D+00, -4.0D-01, 4.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 0.563170 6 C s 137 0.463035 6 C s 95 -0.028147 4 C s 149 0.028059 6 C s Vector 15 Occ=2.000000D+00 E=-1.106299D+00 MO Center= -7.5D-01, 2.4D+00, 7.6D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.402445 10 N s 303 0.265035 12 O s 276 0.252753 11 O s 257 0.218399 10 N s 307 0.203281 12 O s 280 0.190690 11 O s 253 0.163072 10 N s 245 -0.144026 10 N s 311 -0.109118 12 O s 299 -0.094525 12 O s Vector 16 Occ=2.000000D+00 E=-1.103108D+00 MO Center= -8.8D-01, -2.7D+00, -7.7D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.403348 2 N s 60 0.266041 3 O s 6 0.254503 1 O s 41 0.213513 2 N s 64 0.199569 3 O s 10 0.194987 1 O s 37 0.155861 2 N s 29 -0.144242 2 N s 14 -0.102153 1 O s 68 -0.098874 3 O s Vector 17 Occ=2.000000D+00 E=-1.002384D+00 MO Center= 2.1D+00, 1.6D+00, 1.2D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 0.502368 8 O s 199 0.422200 8 O s 191 -0.176434 8 O s 168 0.174077 7 C s 190 -0.109636 8 O s 399 0.088441 17 H s 173 -0.086516 7 C px 226 -0.082079 9 C s 174 -0.078612 7 C py 197 -0.078447 8 O py Vector 18 Occ=2.000000D+00 E=-9.273529D-01 MO Center= -8.2D-01, 1.5D+00, 9.7D-03, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 303 -0.290543 12 O s 276 0.274414 11 O s 357 0.264689 14 O s 307 -0.249396 12 O s 280 0.240117 11 O s 361 0.223816 14 O s 250 -0.114287 10 N px 330 0.110038 13 C s 299 0.101821 12 O s 6 -0.098862 1 O s Vector 19 Occ=2.000000D+00 E=-9.214506D-01 MO Center= -8.8D-01, -2.2D+00, -6.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.339054 1 O s 60 -0.330512 3 O s 10 0.296229 1 O s 64 -0.288145 3 O s 34 0.160451 2 N px 276 0.127763 11 O s 303 -0.123150 12 O s 2 -0.119023 1 O s 56 0.115847 3 O s 280 0.113162 11 O s Vector 20 Occ=2.000000D+00 E=-9.119769D-01 MO Center= -8.8D-01, 7.3D-01, -8.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 357 0.415902 14 O s 361 0.353734 14 O s 276 -0.198639 11 O s 280 -0.173428 11 O s 303 0.164858 12 O s 307 0.145928 12 O s 353 -0.146293 14 O s 330 0.139253 13 C s 60 -0.103088 3 O s 64 -0.090516 3 O s Vector 21 Occ=2.000000D+00 E=-7.694050D-01 MO Center= 5.4D-01, -2.9D-01, 4.3D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.216879 4 C s 114 0.211001 5 C s 95 0.205864 4 C s 222 0.197262 9 C s 141 0.175669 6 C s 149 -0.165903 6 C s 168 0.165370 7 C s 41 -0.162962 2 N s 91 0.150387 4 C s 226 0.146384 9 C s Vector 22 Occ=2.000000D+00 E=-7.180773D-01 MO Center= -1.2D-02, 1.5D-01, 1.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 222 0.265847 9 C s 257 -0.247667 10 N s 87 -0.215664 4 C s 41 0.173916 2 N s 114 -0.153198 5 C s 253 0.144078 10 N s 226 0.141991 9 C s 276 -0.127053 11 O s 280 -0.127057 11 O s 251 -0.124646 10 N py Vector 23 Occ=2.000000D+00 E=-6.786561D-01 MO Center= 6.8D-01, -4.9D-01, 9.0D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.280760 6 C s 87 -0.158148 4 C s 145 0.158605 6 C s 168 0.149946 7 C s 41 0.148185 2 N s 37 -0.136252 2 N s 114 0.131507 5 C s 33 -0.116614 2 N s 60 0.113695 3 O s 64 0.111575 3 O s Vector 24 Occ=2.000000D+00 E=-5.920381D-01 MO Center= 4.4D-01, 4.0D-01, 2.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 0.239336 5 C s 168 -0.209010 7 C s 249 0.197673 10 N s 253 0.190822 10 N s 330 -0.178357 13 C s 118 0.154680 5 C s 280 -0.142987 11 O s 276 -0.139869 11 O s 307 -0.133998 12 O s 303 -0.128036 12 O s Vector 25 Occ=2.000000D+00 E=-5.869650D-01 MO Center= 7.1D-02, -3.9D-01, -1.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.267596 13 C s 168 -0.198359 7 C s 33 -0.193133 2 N s 37 -0.194023 2 N s 334 0.157989 13 C s 10 0.147388 1 O s 172 -0.145069 7 C s 6 0.140681 1 O s 64 0.126091 3 O s 89 0.126500 4 C py Vector 26 Occ=2.000000D+00 E=-5.301696D-01 MO Center= 1.2D+00, -7.1D-02, 3.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.227149 6 C s 145 0.207652 6 C s 149 -0.195967 6 C s 95 0.194571 4 C s 114 -0.181180 5 C s 118 -0.151617 5 C s 196 0.141414 8 O px 33 0.122358 2 N s 170 -0.120912 7 C py 64 -0.115953 3 O s Vector 27 Occ=2.000000D+00 E=-4.701873D-01 MO Center= 6.4D-01, 7.1D-01, 3.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 0.188144 8 O px 222 0.166394 9 C s 226 0.157619 9 C s 249 -0.142969 10 N s 253 -0.142995 10 N s 280 0.134402 11 O s 307 0.132419 12 O s 10 -0.130683 1 O s 200 0.128576 8 O px 169 -0.127465 7 C px Vector 28 Occ=2.000000D+00 E=-4.567452D-01 MO Center= 2.9D-01, 7.1D-01, 4.0D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.200807 12 O s 303 0.169793 12 O s 249 -0.164881 10 N s 280 0.152523 11 O s 253 -0.142668 10 N s 276 0.128885 11 O s 334 0.119513 13 C s 87 -0.117956 4 C s 196 -0.118451 8 O px 91 -0.117623 4 C s Vector 29 Occ=2.000000D+00 E=-4.347946D-01 MO Center= -6.5D-01, -1.4D+00, -4.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.349976 6 C s 95 0.339414 4 C s 64 -0.235898 3 O s 10 -0.212731 1 O s 60 -0.199356 3 O s 6 -0.176882 1 O s 33 0.173953 2 N s 37 0.156434 2 N s 61 0.144242 3 O px 35 -0.130680 2 N py Vector 30 Occ=2.000000D+00 E=-4.141954D-01 MO Center= -3.0D-01, -7.0D-03, -1.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.126907 2 N pz 250 -0.121519 10 N px 340 0.112440 13 C py 252 0.110252 10 N pz 10 -0.108965 1 O s 280 -0.107616 11 O s 35 -0.103036 2 N py 333 0.098913 13 C pz 359 0.095138 14 O py 276 -0.092754 11 O s Vector 31 Occ=2.000000D+00 E=-4.041154D-01 MO Center= 3.4D-02, 7.7D-01, 4.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 0.206647 10 N pz 95 -0.167652 4 C s 307 -0.160541 12 O s 149 0.138169 6 C s 248 0.131164 10 N pz 303 -0.131210 12 O s 169 -0.129337 7 C px 305 -0.123496 12 O py 10 0.117442 1 O s 256 0.116375 10 N pz Vector 32 Occ=2.000000D+00 E=-4.024719D-01 MO Center= -5.7D-01, -1.6D-01, -3.5D-03, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.215310 2 N pz 251 0.160664 10 N py 252 -0.144326 10 N pz 32 0.136389 2 N pz 40 0.131277 2 N pz 63 0.114887 3 O pz 306 -0.114910 12 O pz 9 0.106797 1 O pz 247 0.102164 10 N py 256 -0.098912 10 N pz Vector 33 Occ=2.000000D+00 E=-3.939626D-01 MO Center= -3.3D-01, -1.6D-01, -8.5D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.181071 11 O s 250 0.165669 10 N px 95 0.140244 4 C s 149 -0.139459 6 C s 276 0.138662 11 O s 87 0.134026 4 C s 34 -0.116349 2 N px 380 -0.113600 15 H s 64 -0.111533 3 O s 332 -0.110424 13 C py Vector 34 Occ=2.000000D+00 E=-3.833398D-01 MO Center= -6.8D-01, -3.1D-01, -2.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.260759 6 C s 95 0.253413 4 C s 10 -0.190148 1 O s 280 0.173221 11 O s 307 -0.166011 12 O s 64 0.152717 3 O s 6 -0.143666 1 O s 231 0.134724 9 C px 8 0.132576 1 O py 276 0.127742 11 O s Vector 35 Occ=2.000000D+00 E=-3.775632D-01 MO Center= -7.6D-01, 3.5D-01, -3.2D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.180939 12 O s 36 0.164978 2 N pz 359 -0.137575 14 O py 358 0.131778 14 O px 361 0.130754 14 O s 306 0.127315 12 O pz 251 -0.125341 10 N py 303 0.124850 12 O s 420 -0.124261 19 H s 333 -0.117778 13 C pz Vector 36 Occ=2.000000D+00 E=-3.659970D-01 MO Center= 3.1D-01, -1.2D+00, -1.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.200676 3 O s 149 0.192326 6 C s 95 -0.184741 4 C s 34 0.168924 2 N px 61 -0.167533 3 O px 199 0.155742 8 O s 116 0.147125 5 C py 197 0.138680 8 O py 60 0.137643 3 O s 380 -0.134139 15 H s Vector 37 Occ=2.000000D+00 E=-3.392796D-01 MO Center= 8.7D-01, 1.4D-02, 5.8D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 142 0.202845 6 C px 390 0.181934 16 H s 331 0.177019 13 C px 138 0.140287 6 C px 389 0.125024 16 H s 327 0.116360 13 C px 146 0.102339 6 C px 41 0.099043 2 N s 170 0.098136 7 C py 410 -0.097945 18 H s Vector 38 Occ=2.000000D+00 E=-3.255055D-01 MO Center= 1.1D+00, 6.6D-01, 4.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.195748 8 O pz 202 0.169095 8 O pz 95 -0.152589 4 C s 149 0.153267 6 C s 171 0.135800 7 C pz 194 0.130339 8 O pz 332 -0.121637 13 C py 197 -0.119338 8 O py 231 -0.098890 9 C px 201 -0.096080 8 O py Vector 39 Occ=2.000000D+00 E=-3.132013D-01 MO Center= 8.6D-01, 7.0D-01, 3.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.311015 4 C s 149 -0.312462 6 C s 198 -0.211833 8 O pz 202 -0.185529 8 O pz 332 -0.145989 13 C py 194 -0.141399 8 O pz 171 -0.135778 7 C pz 196 0.126176 8 O px 233 0.126584 9 C pz 200 0.101576 8 O px Vector 40 Occ=2.000000D+00 E=-2.937386D-01 MO Center= 1.3D+00, 2.7D-01, 3.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 197 0.233143 8 O py 201 0.180095 8 O py 193 0.157762 8 O py 199 0.158228 8 O s 115 -0.150155 5 C px 88 0.116000 4 C px 143 0.114842 6 C py 111 -0.104958 5 C px 142 0.104396 6 C px 390 0.104426 16 H s Vector 41 Occ=2.000000D+00 E=-2.684532D-01 MO Center= 8.6D-01, 1.9D-01, -8.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.213642 6 C s 95 0.210397 4 C s 360 0.176045 14 O pz 197 -0.157365 8 O py 364 0.147920 14 O pz 170 0.139422 7 C py 199 -0.138722 8 O s 116 0.132902 5 C py 361 -0.133418 14 O s 201 -0.126586 8 O py Vector 42 Occ=2.000000D+00 E=-2.398039D-01 MO Center= -2.2D-01, -2.5D-03, -6.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.211439 4 C s 361 -0.210476 14 O s 149 -0.196892 6 C s 359 0.163197 14 O py 360 0.152107 14 O pz 357 -0.139089 14 O s 363 0.133733 14 O py 364 0.131251 14 O pz 420 0.127807 19 H s 355 0.112386 14 O py Vector 43 Occ=2.000000D+00 E=-2.152213D-01 MO Center= 1.0D+00, -5.0D-01, 5.5D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.211518 5 C pz 144 0.174436 6 C pz 198 -0.161273 8 O pz 121 0.154249 5 C pz 202 -0.148441 8 O pz 113 0.132423 5 C pz 148 0.132935 6 C pz 90 0.121788 4 C pz 149 -0.116267 6 C s 360 0.112355 14 O pz Vector 44 Occ=2.000000D+00 E=-1.846292D-01 MO Center= -8.7D-01, 1.8D+00, 3.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 0.376428 10 N s 278 0.261060 11 O py 282 0.246587 11 O py 274 0.179330 11 O py 305 0.168195 12 O py 284 -0.157098 11 O s 304 -0.153488 12 O px 232 -0.149691 9 C py 308 -0.148993 12 O px 309 0.144192 12 O py Vector 45 Occ=2.000000D+00 E=-1.814612D-01 MO Center= -8.9D-01, -2.0D+00, -6.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.319649 2 N s 62 -0.224616 3 O py 66 -0.214134 3 O py 7 -0.168245 1 O px 8 -0.168483 1 O py 11 -0.168009 1 O px 58 -0.154354 3 O py 12 -0.141604 1 O py 9 -0.131576 1 O pz 13 -0.121519 1 O pz Vector 46 Occ=2.000000D+00 E=-1.770973D-01 MO Center= -9.4D-01, 1.1D+00, 2.8D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.281251 4 C s 149 -0.271268 6 C s 279 -0.208237 11 O pz 306 0.203977 12 O pz 283 -0.193542 11 O pz 310 0.180838 12 O pz 9 -0.162792 1 O pz 13 -0.149028 1 O pz 275 -0.140181 11 O pz 278 0.137708 11 O py Vector 47 Occ=2.000000D+00 E=-1.761558D-01 MO Center= -9.7D-01, -1.4D+00, -5.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.248301 3 O pz 67 0.225906 3 O pz 9 -0.220833 1 O pz 13 -0.202389 1 O pz 59 0.167253 3 O pz 279 0.153634 11 O pz 5 -0.148243 1 O pz 257 0.145001 10 N s 283 0.145344 11 O pz 41 -0.126051 2 N s Vector 48 Occ=2.000000D+00 E=-1.629015D-01 MO Center= -8.7D-01, -1.5D-01, -9.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 0.239533 14 O px 362 0.222346 14 O px 359 0.188900 14 O py 363 0.182762 14 O py 354 0.161953 14 O px 62 0.152934 3 O py 66 0.137045 3 O py 355 0.127537 14 O py 63 -0.110903 3 O pz 58 0.103104 3 O py Vector 49 Occ=2.000000D+00 E=-1.567177D-01 MO Center= -8.1D-01, 1.4D+00, 5.1D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 0.271116 12 O px 308 0.245846 12 O px 278 0.215740 11 O py 282 0.210684 11 O py 300 0.184929 12 O px 62 -0.170208 3 O py 66 -0.160460 3 O py 274 0.145754 11 O py 309 -0.133781 12 O py 305 -0.125989 12 O py Vector 50 Occ=2.000000D+00 E=-1.520141D-01 MO Center= -7.6D-01, -1.5D+00, -4.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.309315 6 C s 95 0.288241 4 C s 7 -0.258273 1 O px 62 0.240723 3 O py 11 -0.239185 1 O px 66 0.228789 3 O py 3 -0.176492 1 O px 58 0.163506 3 O py 304 0.148541 12 O px 308 0.138633 12 O px Vector 51 Occ=2.000000D+00 E=-1.368509D-01 MO Center= 4.6D-01, 3.7D-01, 1.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 0.206098 9 C pz 198 -0.159506 8 O pz 202 -0.154581 8 O pz 171 0.152002 7 C pz 90 -0.148700 4 C pz 229 0.140792 9 C pz 175 0.133495 7 C pz 221 0.129827 9 C pz 94 -0.118914 4 C pz 117 -0.119469 5 C pz Vector 52 Occ=2.000000D+00 E=-7.860591D-02 MO Center= 3.8D-01, -3.2D-01, 4.5D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 148 -0.212743 6 C pz 94 0.205944 4 C pz 90 0.202279 4 C pz 144 -0.202304 6 C pz 225 0.162768 9 C pz 229 0.154041 9 C pz 95 0.139162 4 C s 140 -0.129415 6 C pz 152 -0.129302 6 C pz 86 0.128202 4 C pz Vector 53 Occ=0.000000D+00 E= 4.645217D-02 MO Center= 4.3D-02, -1.7D-01, 1.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.261985 5 C pz 175 -0.210015 7 C pz 40 -0.201697 2 N pz 121 0.198533 5 C pz 341 0.182694 13 C pz 36 -0.180279 2 N pz 98 -0.172099 4 C pz 117 0.170081 5 C pz 171 -0.169897 7 C pz 260 0.167441 10 N pz Vector 54 Occ=0.000000D+00 E= 8.064641D-02 MO Center= 4.3D+00, 4.3D-01, 1.3D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 3.948050 16 H s 150 -3.413331 6 C px 95 -3.078174 4 C s 231 -1.637928 9 C px 402 1.308475 17 H s 149 1.217800 6 C s 96 -1.096271 4 C px 176 -0.969616 7 C s 230 -0.955780 9 C s 257 -0.924478 10 N s Vector 55 Occ=0.000000D+00 E= 9.066847D-02 MO Center= -2.6D-01, -1.2D-01, -1.1D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.271142 6 C s 95 -0.989413 4 C s 340 -0.721886 13 C py 392 -0.504014 16 H s 422 0.474157 19 H s 412 -0.458226 18 H s 152 0.449760 6 C pz 233 -0.421988 9 C pz 177 -0.419824 7 C px 178 0.289227 7 C py Vector 56 Occ=0.000000D+00 E= 1.101374D-01 MO Center= 3.6D+00, -1.4D+00, 6.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 4.014695 15 H s 392 3.540285 16 H s 124 3.102213 5 C py 402 -2.497591 17 H s 149 -2.479611 6 C s 150 -2.428037 6 C px 177 2.287756 7 C px 122 -1.619115 5 C s 340 1.517385 13 C py 178 1.292892 7 C py Vector 57 Occ=0.000000D+00 E= 1.259488D-01 MO Center= -1.6D+00, 6.7D-01, -6.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 3.996402 18 H s 95 -3.417170 4 C s 392 -2.976361 16 H s 339 2.958558 13 C px 149 2.514753 6 C s 422 2.046321 19 H s 340 -2.007264 13 C py 150 1.971968 6 C px 338 -1.962253 13 C s 382 1.481200 15 H s Vector 58 Occ=0.000000D+00 E= 1.383363D-01 MO Center= 1.3D+00, -4.3D-01, -2.3D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 6.474014 16 H s 382 -5.660024 15 H s 124 -4.162214 5 C py 150 -3.980112 6 C px 149 -2.936196 6 C s 123 2.386276 5 C px 422 2.180760 19 H s 340 -1.946364 13 C py 402 -1.947666 17 H s 412 -1.777415 18 H s Vector 59 Occ=0.000000D+00 E= 1.455360D-01 MO Center= 3.2D-01, -7.7D-01, 6.3D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 5.461514 15 H s 412 -5.114112 18 H s 392 -4.740846 16 H s 339 -3.940817 13 C px 124 3.628594 5 C py 150 3.174171 6 C px 341 2.131707 13 C pz 123 -2.092917 5 C px 402 2.050084 17 H s 177 -1.998884 7 C px Vector 60 Occ=0.000000D+00 E= 1.671873D-01 MO Center= 1.6D-01, 6.4D-01, 6.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.085327 10 N s 231 5.942625 9 C px 150 5.081522 6 C px 392 -4.073554 16 H s 149 -3.429965 6 C s 412 3.357354 18 H s 177 -3.182553 7 C px 338 -3.181728 13 C s 41 3.121374 2 N s 402 2.798658 17 H s Vector 61 Occ=0.000000D+00 E= 1.709555D-01 MO Center= 7.6D-01, -4.9D-01, -4.2D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.894079 2 N s 97 2.303426 4 C py 98 -1.441640 4 C pz 95 -1.408816 4 C s 125 1.305759 5 C pz 177 -1.158044 7 C px 96 1.146485 4 C px 341 1.125218 13 C pz 382 1.126102 15 H s 340 -0.963856 13 C py Vector 62 Occ=0.000000D+00 E= 1.752066D-01 MO Center= 9.6D-01, -1.7D-01, -5.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.092460 2 N s 97 3.073123 4 C py 232 2.822410 9 C py 340 -2.761587 13 C py 422 1.453750 19 H s 95 -1.443253 4 C s 14 -1.377357 1 O s 42 1.359375 2 N px 341 1.329057 13 C pz 177 -1.257494 7 C px Vector 63 Occ=0.000000D+00 E= 1.799662D-01 MO Center= 7.7D-01, 2.0D-01, 5.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.886708 6 C s 232 -4.749404 9 C py 41 -3.924587 2 N s 97 -3.579504 4 C py 95 -3.352858 4 C s 257 2.510504 10 N s 233 -2.255907 9 C pz 178 2.113202 7 C py 338 1.931861 13 C s 258 1.703813 10 N px Vector 64 Occ=0.000000D+00 E= 1.838773D-01 MO Center= 3.0D+00, 1.5D-02, 7.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.357271 4 C s 149 -18.457506 6 C s 150 10.912324 6 C px 392 -8.101504 16 H s 231 8.032524 9 C px 97 7.937983 4 C py 96 5.917978 4 C px 41 5.187164 2 N s 177 5.175814 7 C px 340 4.766270 13 C py Vector 65 Occ=0.000000D+00 E= 2.002767D-01 MO Center= 1.1D+00, -9.1D-01, -7.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 1.811441 6 C px 392 -1.720929 16 H s 177 -1.644720 7 C px 125 -1.607756 5 C pz 149 1.537159 6 C s 41 -1.445319 2 N s 341 1.444020 13 C pz 152 1.210175 6 C pz 98 -1.070451 4 C pz 412 -1.053362 18 H s Vector 66 Occ=0.000000D+00 E= 2.063254D-01 MO Center= 6.3D-01, -1.6D-01, 1.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 5.614203 9 C py 95 5.365933 4 C s 257 -5.210810 10 N s 149 -4.527037 6 C s 178 -3.558460 7 C py 341 2.418346 13 C pz 179 -2.282894 7 C pz 412 -2.136474 18 H s 14 -1.672099 1 O s 203 1.656830 8 O s Vector 67 Occ=0.000000D+00 E= 2.107008D-01 MO Center= 2.1D+00, -1.0D+00, 2.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.320771 6 C s 150 6.126210 6 C px 392 -6.143137 16 H s 177 -5.410482 7 C px 382 -4.982224 15 H s 124 -4.373830 5 C py 340 -3.814006 13 C py 95 -2.672106 4 C s 122 2.658604 5 C s 338 2.550536 13 C s Vector 68 Occ=0.000000D+00 E= 2.131653D-01 MO Center= 8.7D-01, 1.2D+00, 3.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.424366 6 C s 95 -3.761510 4 C s 231 -3.164146 9 C px 179 2.792288 7 C pz 177 -2.583615 7 C px 233 -2.176689 9 C pz 311 -1.949445 12 O s 338 1.927209 13 C s 259 1.706125 10 N py 152 -1.629562 6 C pz Vector 69 Occ=0.000000D+00 E= 2.182778D-01 MO Center= 7.4D-01, -1.0D-01, 4.9D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.297728 4 C s 149 -18.321158 6 C s 178 -9.914545 7 C py 340 5.980210 13 C py 257 -5.920779 10 N s 41 -5.785606 2 N s 230 4.894472 9 C s 232 4.793513 9 C py 123 4.281582 5 C px 150 4.284665 6 C px Vector 70 Occ=0.000000D+00 E= 2.321076D-01 MO Center= -9.7D-01, 4.9D-01, -2.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.433579 4 C s 339 -7.250938 13 C px 340 5.905693 13 C py 149 -5.543995 6 C s 412 -4.731987 18 H s 233 -3.445244 9 C pz 341 2.974823 13 C pz 231 2.347732 9 C px 422 -2.320815 19 H s 178 -2.223391 7 C py Vector 71 Occ=0.000000D+00 E= 2.327770D-01 MO Center= 6.3D-01, -4.5D-01, -8.6D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.776210 6 C s 95 5.267861 4 C s 179 -4.603856 7 C pz 233 4.612392 9 C pz 178 -4.280541 7 C py 232 4.162438 9 C py 257 -4.133229 10 N s 123 2.960598 5 C px 97 2.881320 4 C py 41 -2.428320 2 N s Vector 72 Occ=0.000000D+00 E= 2.420072D-01 MO Center= -4.1D-01, 4.8D-01, -9.7D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.374998 10 N s 339 -6.854415 13 C px 412 -6.673291 18 H s 232 -4.854070 9 C py 233 3.603641 9 C pz 149 3.145600 6 C s 179 -3.105317 7 C pz 178 2.696957 7 C py 284 -2.525010 11 O s 95 -2.301561 4 C s Vector 73 Occ=0.000000D+00 E= 2.433135D-01 MO Center= -3.4D-01, -1.3D-01, 1.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.891139 10 N s 232 -9.274140 9 C py 97 -7.744869 4 C py 95 -6.402645 4 C s 41 -5.891500 2 N s 149 5.646312 6 C s 178 5.638780 7 C py 123 -5.521472 5 C px 124 5.238487 5 C py 412 4.795122 18 H s Vector 74 Occ=0.000000D+00 E= 2.494243D-01 MO Center= 1.4D+00, -7.6D-01, 2.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -39.379197 6 C s 95 37.773001 4 C s 177 13.176890 7 C px 178 -10.598572 7 C py 123 10.350847 5 C px 231 9.881035 9 C px 340 8.495136 13 C py 41 -6.254438 2 N s 257 5.725350 10 N s 341 5.376095 13 C pz Vector 75 Occ=0.000000D+00 E= 2.527381D-01 MO Center= 8.7D-01, -7.8D-01, 1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.330127 4 C s 41 -9.238435 2 N s 124 9.067918 5 C py 149 -7.466830 6 C s 382 6.841556 15 H s 340 6.693776 13 C py 151 -5.509826 6 C py 150 4.867003 6 C px 392 -3.957354 16 H s 97 -3.698801 4 C py Vector 76 Occ=0.000000D+00 E= 2.585232D-01 MO Center= -7.6D-02, -3.2D-02, 1.7D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -19.526703 6 C s 95 18.948932 4 C s 340 6.876882 13 C py 231 6.537638 9 C px 311 4.988127 12 O s 341 4.911261 13 C pz 177 4.720105 7 C px 233 4.226967 9 C pz 98 -4.139753 4 C pz 123 3.925425 5 C px Vector 77 Occ=0.000000D+00 E= 2.666963D-01 MO Center= 3.9D-01, -6.4D-01, -2.8D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.505367 4 C s 149 -15.304562 6 C s 232 11.153043 9 C py 231 10.431239 9 C px 150 9.487076 6 C px 178 -9.346388 7 C py 392 -7.764250 16 H s 233 7.261007 9 C pz 382 6.613062 15 H s 339 -5.933151 13 C px Vector 78 Occ=0.000000D+00 E= 2.684398D-01 MO Center= -5.8D-01, -3.8D-01, -3.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -19.839218 6 C s 95 18.855686 4 C s 340 9.276981 13 C py 233 7.701866 9 C pz 341 -7.632529 13 C pz 98 6.771909 4 C pz 177 6.759798 7 C px 41 5.203216 2 N s 124 4.863126 5 C py 178 -4.480325 7 C py Vector 79 Occ=0.000000D+00 E= 2.703193D-01 MO Center= 1.6D+00, -1.0D+00, -3.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.182075 4 C s 149 -10.199572 6 C s 125 7.569981 5 C pz 98 -6.882889 4 C pz 341 5.588021 13 C pz 152 -5.507740 6 C pz 179 5.402803 7 C pz 178 -5.152514 7 C py 232 5.068776 9 C py 150 4.547069 6 C px Vector 80 Occ=0.000000D+00 E= 2.818485D-01 MO Center= 5.7D-01, -1.5D-01, 2.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -10.919058 6 C s 177 10.707532 7 C px 95 10.645619 4 C s 123 6.667842 5 C px 150 -6.618264 6 C px 96 -5.916843 4 C px 124 4.487663 5 C py 258 4.166865 10 N px 231 -3.616708 9 C px 42 3.481494 2 N px Vector 81 Occ=0.000000D+00 E= 2.889516D-01 MO Center= 1.1D+00, -1.9D-02, 5.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.125965 6 C s 177 -6.841393 7 C px 392 -6.612050 16 H s 150 6.480223 6 C px 95 -6.383900 4 C s 41 6.281999 2 N s 14 -3.926698 1 O s 284 3.546651 11 O s 203 3.306173 8 O s 311 -3.247543 12 O s Vector 82 Occ=0.000000D+00 E= 3.020908D-01 MO Center= -1.1D+00, -2.9D-01, -4.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 13.359478 13 C py 95 11.951297 4 C s 149 -11.028313 6 C s 42 -10.212561 2 N px 257 -9.780648 10 N s 68 -9.142051 3 O s 284 8.006816 11 O s 96 6.565625 4 C px 258 6.423515 10 N px 14 6.385605 1 O s Vector 83 Occ=0.000000D+00 E= 3.060109D-01 MO Center= -4.2D-01, 3.9D-02, 2.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -75.633786 6 C s 95 73.686919 4 C s 178 -24.968204 7 C py 231 23.178270 9 C px 177 18.086370 7 C px 232 16.799403 9 C py 340 15.412401 13 C py 123 14.285907 5 C px 233 12.287499 9 C pz 230 10.272580 9 C s Vector 84 Occ=0.000000D+00 E= 3.171702D-01 MO Center= 6.1D-01, 3.1D-01, 2.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.321049 10 N s 232 -7.978194 9 C py 311 -5.765970 12 O s 233 -3.603831 9 C pz 124 -3.528881 5 C py 150 3.271988 6 C px 341 3.037374 13 C pz 259 3.021201 10 N py 392 -2.681670 16 H s 260 2.614488 10 N pz Vector 85 Occ=0.000000D+00 E= 3.225919D-01 MO Center= 2.4D-01, -1.3D-01, -3.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 23.504252 6 C s 95 -17.741240 4 C s 231 -12.960266 9 C px 41 -11.317809 2 N s 97 -9.226059 4 C py 257 -8.892768 10 N s 96 -6.846977 4 C px 150 -5.569341 6 C px 340 -4.297764 13 C py 338 4.134069 13 C s Vector 86 Occ=0.000000D+00 E= 3.281597D-01 MO Center= 2.4D-01, -8.8D-01, 4.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 12.772348 2 N s 97 12.570282 4 C py 232 8.978989 9 C py 340 -7.458974 13 C py 257 -7.091948 10 N s 14 -6.352329 1 O s 124 -5.167065 5 C py 43 -5.141131 2 N py 231 -3.922996 9 C px 177 3.431484 7 C px Vector 87 Occ=0.000000D+00 E= 3.295811D-01 MO Center= -5.0D-02, -3.8D-01, 4.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.637193 4 C s 149 -11.941861 6 C s 41 -8.722185 2 N s 257 -6.876105 10 N s 150 5.944810 6 C px 340 5.651790 13 C py 178 -4.978804 7 C py 231 4.795343 9 C px 232 4.609864 9 C py 230 4.382676 9 C s Vector 88 Occ=0.000000D+00 E= 3.403255D-01 MO Center= 9.3D-02, 1.8D-01, -2.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -13.428272 10 N s 97 13.245465 4 C py 232 12.713801 9 C py 41 12.421220 2 N s 149 -11.616171 6 C s 95 11.070879 4 C s 311 6.185097 12 O s 233 5.904752 9 C pz 96 5.042311 4 C px 340 -4.801166 13 C py Vector 89 Occ=0.000000D+00 E= 3.489771D-01 MO Center= -1.7D-01, -5.6D-01, -5.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 6.455698 6 C px 231 5.379349 9 C px 124 -4.189519 5 C py 149 -3.664235 6 C s 392 -3.466499 16 H s 95 3.420866 4 C s 258 -3.379737 10 N px 257 3.345428 10 N s 96 3.097045 4 C px 284 -3.085876 11 O s Vector 90 Occ=0.000000D+00 E= 3.547377D-01 MO Center= -3.2D-01, -8.8D-02, -5.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.696357 10 N s 340 -4.780232 13 C py 95 -3.798859 4 C s 149 3.392638 6 C s 41 -3.132752 2 N s 98 -1.948914 4 C pz 232 -1.617063 9 C py 150 1.540350 6 C px 43 -1.447101 2 N py 124 -1.448574 5 C py Vector 91 Occ=0.000000D+00 E= 3.618049D-01 MO Center= 1.4D-01, 1.9D-01, -4.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 26.031012 4 C s 149 -23.655659 6 C s 340 10.874264 13 C py 150 10.422821 6 C px 96 7.522441 4 C px 97 7.556638 4 C py 231 7.360500 9 C px 42 -6.957373 2 N px 68 -5.708073 3 O s 178 -5.631662 7 C py Vector 92 Occ=0.000000D+00 E= 3.656842D-01 MO Center= -4.8D-01, 5.4D-02, -3.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.720293 2 N s 232 8.617115 9 C py 149 -7.402565 6 C s 95 7.294326 4 C s 98 6.793256 4 C pz 97 6.330801 4 C py 178 -5.248821 7 C py 257 -4.371966 10 N s 259 -4.323191 10 N py 150 3.620904 6 C px Vector 93 Occ=0.000000D+00 E= 3.727961D-01 MO Center= 9.8D-02, 8.4D-01, 5.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 14.432191 10 N s 232 -6.893168 9 C py 41 5.684354 2 N s 284 -5.613600 11 O s 231 5.187964 9 C px 178 4.798250 7 C py 179 3.907735 7 C pz 258 -3.625639 10 N px 233 -3.542710 9 C pz 230 -3.087116 9 C s Vector 94 Occ=0.000000D+00 E= 3.792361D-01 MO Center= 1.2D-01, 1.9D-01, -9.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 26.270751 6 C s 95 -22.224139 4 C s 177 -12.618337 7 C px 340 -10.464407 13 C py 178 7.789756 7 C py 257 -7.665505 10 N s 123 -6.560020 5 C px 258 -4.947897 10 N px 311 4.632155 12 O s 150 4.065534 6 C px Vector 95 Occ=0.000000D+00 E= 3.846981D-01 MO Center= 2.1D-01, 7.9D-01, 2.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.649880 4 C s 149 -10.045267 6 C s 340 5.702820 13 C py 177 4.458702 7 C px 41 -3.637769 2 N s 150 3.233630 6 C px 311 -3.008191 12 O s 260 2.601835 10 N pz 172 2.165332 7 C s 231 1.994205 9 C px Vector 96 Occ=0.000000D+00 E= 3.895790D-01 MO Center= 1.7D-01, 7.0D-01, 2.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.091668 4 C s 340 8.082866 13 C py 149 -5.867266 6 C s 177 5.116980 7 C px 232 -4.391593 9 C py 341 -3.885007 13 C pz 150 3.239124 6 C px 233 3.028329 9 C pz 339 2.801232 13 C px 392 -2.735333 16 H s Vector 97 Occ=0.000000D+00 E= 3.937510D-01 MO Center= 4.8D-01, -1.2D-01, 3.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.804559 4 C s 149 -6.333384 6 C s 340 5.917603 13 C py 124 4.377771 5 C py 41 4.274523 2 N s 178 -3.804119 7 C py 382 3.498863 15 H s 150 3.210603 6 C px 179 -3.085799 7 C pz 258 2.932900 10 N px Vector 98 Occ=0.000000D+00 E= 3.987397D-01 MO Center= 4.7D-01, -5.1D-01, 3.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.530205 6 C s 124 5.724871 5 C py 150 5.186248 6 C px 382 5.076854 15 H s 123 -4.858136 5 C px 392 -4.033566 16 H s 177 -3.628569 7 C px 95 -3.569358 4 C s 179 3.224754 7 C pz 381 2.758345 15 H s Vector 99 Occ=0.000000D+00 E= 4.047034D-01 MO Center= 2.3D-01, 2.7D-01, 3.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 15.414570 6 C s 95 -13.832729 4 C s 257 -10.890948 10 N s 97 -6.957578 4 C py 177 -6.755317 7 C px 98 -5.281484 4 C pz 150 -5.057490 6 C px 231 -4.880344 9 C px 233 -4.710133 9 C pz 96 -3.734812 4 C px Vector 100 Occ=0.000000D+00 E= 4.099282D-01 MO Center= 2.4D-01, -3.5D-01, 1.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 17.100683 4 C s 340 12.493393 13 C py 149 -12.321343 6 C s 124 7.131191 5 C py 177 7.061117 7 C px 151 -6.865606 6 C py 41 -6.046732 2 N s 232 -5.906474 9 C py 150 5.627361 6 C px 97 -4.558498 4 C py Vector 101 Occ=0.000000D+00 E= 4.145124D-01 MO Center= 2.5D-02, 6.4D-01, 1.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -8.208006 6 C s 95 7.665761 4 C s 339 -6.059013 13 C px 150 -4.518772 6 C px 412 -3.674242 18 H s 340 3.402824 13 C py 260 -3.278020 10 N pz 392 3.222272 16 H s 311 3.098412 12 O s 177 2.920817 7 C px Vector 102 Occ=0.000000D+00 E= 4.184343D-01 MO Center= 5.2D-02, -8.1D-01, -1.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 11.067265 6 C px 231 10.982197 9 C px 149 -9.633948 6 C s 95 8.014150 4 C s 392 -6.443606 16 H s 257 6.370647 10 N s 124 5.517783 5 C py 338 -5.522321 13 C s 382 4.488989 15 H s 96 4.268415 4 C px Vector 103 Occ=0.000000D+00 E= 4.265877D-01 MO Center= -4.7D-02, -2.1D-02, 9.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 56.919338 4 C s 149 -52.756607 6 C s 178 -19.840657 7 C py 232 19.117710 9 C py 41 -18.259577 2 N s 177 14.280231 7 C px 231 13.658659 9 C px 230 10.161348 9 C s 97 8.612001 4 C py 123 7.605530 5 C px Vector 104 Occ=0.000000D+00 E= 4.319496D-01 MO Center= -1.0D-01, -5.0D-01, -3.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 11.298457 2 N px 123 8.847788 5 C px 68 7.987204 3 O s 149 -7.828996 6 C s 96 -7.529543 4 C px 43 -7.121269 2 N py 95 7.149357 4 C s 14 -6.783704 1 O s 178 -6.454804 7 C py 232 6.046585 9 C py Vector 105 Occ=0.000000D+00 E= 4.339513D-01 MO Center= -2.1D-01, 1.0D+00, 3.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 29.769585 4 C s 149 -28.918829 6 C s 231 15.281422 9 C px 233 10.189148 9 C pz 258 -10.186777 10 N px 178 -9.447269 7 C py 150 9.331153 6 C px 260 -8.152798 10 N pz 311 7.584304 12 O s 232 7.021170 9 C py Vector 106 Occ=0.000000D+00 E= 4.409969D-01 MO Center= 1.9D-01, -7.9D-01, -2.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 32.791898 6 C s 95 -29.315894 4 C s 177 -13.601348 7 C px 123 -10.971224 5 C px 178 9.691782 7 C py 340 -7.885957 13 C py 150 7.628840 6 C px 233 -7.652966 9 C pz 392 -6.207225 16 H s 231 -6.013941 9 C px Vector 107 Occ=0.000000D+00 E= 4.447001D-01 MO Center= 9.1D-02, -4.7D-01, -2.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 7.008860 4 C pz 203 -6.871886 8 O s 177 6.591941 7 C px 150 -5.535606 6 C px 44 -5.463060 2 N pz 149 -5.420525 6 C s 259 -4.397195 10 N py 95 4.050901 4 C s 340 3.892479 13 C py 392 3.799863 16 H s Vector 108 Occ=0.000000D+00 E= 4.473376D-01 MO Center= 7.1D-02, -3.5D-01, 3.3D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.751974 4 C s 149 -6.621569 6 C s 177 4.772110 7 C px 232 4.276514 9 C py 124 3.879490 5 C py 382 3.606427 15 H s 179 3.384345 7 C pz 259 -3.090029 10 N py 341 2.801601 13 C pz 98 -2.776321 4 C pz Vector 109 Occ=0.000000D+00 E= 4.555581D-01 MO Center= -3.2D-01, 2.4D-01, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.383375 6 C s 95 -9.493774 4 C s 340 7.012988 13 C py 97 -6.630722 4 C py 232 -6.616692 9 C py 233 -6.497543 9 C pz 257 -5.003114 10 N s 178 4.445345 7 C py 231 -4.431771 9 C px 203 4.014835 8 O s Vector 110 Occ=0.000000D+00 E= 4.585110D-01 MO Center= 2.5D-01, -9.4D-02, 4.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 18.974811 6 C s 95 -14.699803 4 C s 124 -9.606808 5 C py 203 -8.634267 8 O s 233 -8.002188 9 C pz 340 -7.686876 13 C py 177 -6.744842 7 C px 178 6.190825 7 C py 382 -5.502803 15 H s 338 5.163763 13 C s Vector 111 Occ=0.000000D+00 E= 4.681112D-01 MO Center= -4.7D-01, 4.7D-01, -4.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 9.023783 13 C px 231 -8.106837 9 C px 179 5.931838 7 C pz 177 4.684262 7 C px 43 -4.345512 2 N py 259 -4.217970 10 N py 68 4.082493 3 O s 233 -4.062989 9 C pz 258 4.060726 10 N px 412 3.931634 18 H s Vector 112 Occ=0.000000D+00 E= 4.738601D-01 MO Center= -1.2D-01, -4.3D-02, 1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.727039 4 C s 149 -11.544604 6 C s 258 -7.150858 10 N px 150 6.811477 6 C px 42 -6.655530 2 N px 96 6.212742 4 C px 231 6.232763 9 C px 151 -5.560884 6 C py 284 -5.422704 11 O s 98 5.343023 4 C pz Vector 113 Occ=0.000000D+00 E= 4.797264D-01 MO Center= -3.1D-01, 4.2D-01, 3.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 9.036474 9 C py 259 -8.145578 10 N py 95 -8.003149 4 C s 340 -6.860796 13 C py 149 6.795887 6 C s 177 -5.169774 7 C px 311 4.189939 12 O s 338 -4.201936 13 C s 43 3.930027 2 N py 339 -3.629675 13 C px Vector 114 Occ=0.000000D+00 E= 4.846186D-01 MO Center= -6.8D-01, 1.0D-02, -3.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -58.689122 6 C s 95 56.304085 4 C s 231 26.261175 9 C px 178 -17.068543 7 C py 340 16.986629 13 C py 150 11.644571 6 C px 232 10.038449 9 C py 177 9.612249 7 C px 338 -8.817336 13 C s 96 7.967091 4 C px Vector 115 Occ=0.000000D+00 E= 4.861266D-01 MO Center= 5.1D-01, 1.2D+00, 5.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 178 9.903327 7 C py 203 -7.067376 8 O s 95 -6.722448 4 C s 232 -6.428741 9 C py 149 5.255796 6 C s 124 4.461591 5 C py 123 -4.298082 5 C px 257 3.762825 10 N s 230 -3.703412 9 C s 382 3.162849 15 H s Vector 116 Occ=0.000000D+00 E= 4.948536D-01 MO Center= -1.4D-01, -1.1D-01, -3.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.975422 6 C s 95 -8.441080 4 C s 203 6.562493 8 O s 42 -4.408349 2 N px 124 -4.405675 5 C py 177 -4.414902 7 C px 340 -4.192214 13 C py 401 -4.053030 17 H s 341 -4.032353 13 C pz 231 -3.900012 9 C px Vector 117 Occ=0.000000D+00 E= 5.063849D-01 MO Center= -2.5D-01, -3.9D-01, -5.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.352611 2 N py 340 6.307771 13 C py 14 5.979488 1 O s 421 -5.482409 19 H s 260 4.652308 10 N pz 95 4.323702 4 C s 97 -4.247743 4 C py 365 3.677343 14 O s 232 -3.626692 9 C py 41 -3.563626 2 N s Vector 118 Occ=0.000000D+00 E= 5.114934D-01 MO Center= -4.0D-01, -6.4D-01, -5.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 27.775464 4 C s 149 -27.776317 6 C s 177 11.325850 7 C px 232 11.087142 9 C py 97 10.649704 4 C py 43 -8.268953 2 N py 178 -7.305031 7 C py 233 6.339078 9 C pz 14 -5.639316 1 O s 123 5.346431 5 C px Vector 119 Occ=0.000000D+00 E= 5.179267D-01 MO Center= 1.5D-01, 2.8D-02, -5.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 10.220417 13 C py 95 7.608231 4 C s 97 -6.571434 4 C py 203 -6.139959 8 O s 41 -5.819108 2 N s 96 -5.566787 4 C px 177 5.579349 7 C px 68 5.271681 3 O s 124 5.199469 5 C py 42 5.045578 2 N px Vector 120 Occ=0.000000D+00 E= 5.339017D-01 MO Center= 2.9D-01, 1.3D+00, 7.0D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 27.982499 4 C s 149 -23.928372 6 C s 257 -16.942487 10 N s 232 15.977010 9 C py 178 -11.204637 7 C py 259 -8.928084 10 N py 233 8.384013 9 C pz 311 8.201750 12 O s 150 6.682741 6 C px 230 6.540330 9 C s Vector 121 Occ=0.000000D+00 E= 5.433420D-01 MO Center= 1.0D-01, 2.8D-02, 2.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.504750 4 C s 149 -20.155273 6 C s 257 -11.027270 10 N s 340 8.516278 13 C py 41 8.432510 2 N s 178 -6.745475 7 C py 232 6.320148 9 C py 284 6.319575 11 O s 177 6.082531 7 C px 68 -5.786974 3 O s Vector 122 Occ=0.000000D+00 E= 5.464407D-01 MO Center= -2.1D-01, -6.9D-01, -7.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -39.647452 6 C s 95 38.773514 4 C s 231 12.224490 9 C px 178 -11.570820 7 C py 177 11.311389 7 C px 232 10.745810 9 C py 341 8.277274 13 C pz 365 7.469655 14 O s 233 7.389002 9 C pz 123 6.566024 5 C px Vector 123 Occ=0.000000D+00 E= 5.546137D-01 MO Center= -7.1D-01, -3.7D-01, -2.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 22.905267 2 N s 14 -9.417451 1 O s 257 9.272417 10 N s 68 -8.870871 3 O s 95 -8.905340 4 C s 149 6.748089 6 C s 284 -6.711363 11 O s 311 -4.586438 12 O s 341 -4.041091 13 C pz 96 3.905865 4 C px Vector 124 Occ=0.000000D+00 E= 5.581018D-01 MO Center= -1.1D+00, -4.1D-02, -4.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 16.925537 10 N s 41 12.771884 2 N s 232 -10.573078 9 C py 95 -8.174112 4 C s 178 7.669760 7 C py 339 6.866067 13 C px 284 -6.656524 11 O s 97 6.611404 4 C py 68 -5.344218 3 O s 42 -4.837725 2 N px Vector 125 Occ=0.000000D+00 E= 5.733327D-01 MO Center= -3.9D-01, 1.1D+00, -6.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 15.590231 14 O s 149 -13.836716 6 C s 257 12.101818 10 N s 95 11.264530 4 C s 231 8.853240 9 C px 421 -8.201685 19 H s 258 -6.187599 10 N px 284 -6.052909 11 O s 340 -5.041475 13 C py 341 4.901564 13 C pz Vector 126 Occ=0.000000D+00 E= 5.807408D-01 MO Center= -3.6D-01, 3.3D-01, -4.0D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 28.050824 10 N s 41 -17.610674 2 N s 232 -13.377291 9 C py 284 -12.267455 11 O s 311 -10.893523 12 O s 14 10.132678 1 O s 97 -9.470553 4 C py 259 5.732516 10 N py 43 5.205488 2 N py 421 4.281526 19 H s Vector 127 Occ=0.000000D+00 E= 5.995631D-01 MO Center= 3.3D-01, -2.3D-01, 1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -37.004672 6 C s 95 35.785603 4 C s 41 -16.926604 2 N s 178 -12.338708 7 C py 232 11.425437 9 C py 231 10.862383 9 C px 68 8.552808 3 O s 177 8.074740 7 C px 311 7.761451 12 O s 233 6.070877 9 C pz Vector 128 Occ=0.000000D+00 E= 6.218135D-01 MO Center= 1.1D+00, -2.4D-01, 1.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.785019 6 C s 95 -10.194060 4 C s 284 6.710449 11 O s 68 -5.414765 3 O s 232 -5.307881 9 C py 14 5.169643 1 O s 311 -4.981882 12 O s 43 4.854498 2 N py 97 -4.595302 4 C py 42 -4.401811 2 N px Vector 129 Occ=0.000000D+00 E= 6.377732D-01 MO Center= 5.0D-01, -2.7D-01, 3.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -12.505561 12 O s 68 12.316840 3 O s 149 -11.897463 6 C s 42 9.956984 2 N px 257 9.299347 10 N s 95 9.020081 4 C s 177 7.858382 7 C px 258 7.767379 10 N px 14 -7.554353 1 O s 150 -6.201882 6 C px Vector 130 Occ=0.000000D+00 E= 6.444279D-01 MO Center= 7.3D-01, 7.3D-01, 4.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 15.288965 12 O s 284 -11.611725 11 O s 258 -9.067200 10 N px 260 -7.852722 10 N pz 340 -7.071349 13 C py 97 6.748520 4 C py 41 6.535340 2 N s 259 -6.029659 10 N py 232 5.389194 9 C py 68 -5.264510 3 O s Vector 131 Occ=0.000000D+00 E= 6.478474D-01 MO Center= 5.8D-01, -8.3D-01, 3.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.224112 3 O s 150 9.865557 6 C px 42 7.815543 2 N px 14 -7.224892 1 O s 43 -6.621483 2 N py 392 -6.502258 16 H s 95 5.841492 4 C s 41 -5.488122 2 N s 118 5.484747 5 C s 145 -5.477011 6 C s Vector 132 Occ=0.000000D+00 E= 6.634919D-01 MO Center= 5.9D-01, 2.2D-01, -2.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 6.654224 13 C py 95 5.744745 4 C s 149 -5.546523 6 C s 257 5.572502 10 N s 150 5.132084 6 C px 68 -4.595880 3 O s 42 -4.463703 2 N px 311 -4.340370 12 O s 41 4.042632 2 N s 96 3.287722 4 C px Vector 133 Occ=0.000000D+00 E= 6.755726D-01 MO Center= 5.7D-01, -1.2D-01, 8.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 7.945263 11 O s 340 -7.376221 13 C py 257 -6.390222 10 N s 14 -5.751817 1 O s 97 5.213450 4 C py 43 -4.887912 2 N py 232 4.811385 9 C py 68 4.442997 3 O s 42 4.205342 2 N px 149 4.134967 6 C s Vector 134 Occ=0.000000D+00 E= 6.821371D-01 MO Center= -1.8D-03, 2.9D-01, 3.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -25.425185 6 C s 95 25.286690 4 C s 311 -13.918996 12 O s 284 13.314787 11 O s 14 11.905169 1 O s 68 -11.825995 3 O s 340 11.597760 13 C py 42 -10.115377 2 N px 178 -9.762159 7 C py 258 9.788343 10 N px Vector 135 Occ=0.000000D+00 E= 6.871895D-01 MO Center= 4.7D-01, -9.4D-01, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 15.526694 1 O s 149 14.954170 6 C s 95 -13.453577 4 C s 68 -11.966137 3 O s 42 -10.242575 2 N px 43 9.255320 2 N py 178 6.576395 7 C py 123 -6.382388 5 C px 232 -6.379460 9 C py 97 -5.726956 4 C py Vector 136 Occ=0.000000D+00 E= 6.964477D-01 MO Center= 2.8D-01, -5.8D-01, -1.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -17.400788 6 C s 95 16.343968 4 C s 97 7.761576 4 C py 14 -7.516879 1 O s 41 5.504073 2 N s 421 -5.443377 19 H s 232 5.320696 9 C py 178 -5.079063 7 C py 123 4.812614 5 C px 177 4.381253 7 C px Vector 137 Occ=0.000000D+00 E= 7.000509D-01 MO Center= 1.1D+00, -5.7D-01, 1.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -9.049266 6 C s 95 8.564940 4 C s 41 8.255945 2 N s 232 6.397876 9 C py 97 6.162672 4 C py 257 -4.668481 10 N s 14 -4.156283 1 O s 98 4.128793 4 C pz 311 4.106600 12 O s 96 3.573853 4 C px Vector 138 Occ=0.000000D+00 E= 7.110378D-01 MO Center= 3.9D-01, 5.5D-01, 3.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 9.513164 6 C s 95 -8.393499 4 C s 41 -7.771431 2 N s 257 -5.429734 10 N s 177 -4.646556 7 C px 97 -4.410486 4 C py 336 -3.986642 13 C py 284 3.365158 11 O s 68 3.210116 3 O s 340 -3.083132 13 C py Vector 139 Occ=0.000000D+00 E= 7.201239D-01 MO Center= 4.5D-01, -6.1D-01, 1.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 6.788022 2 N s 340 -6.737620 13 C py 95 -5.853524 4 C s 14 -5.584900 1 O s 311 4.781129 12 O s 43 -4.564557 2 N py 258 -4.518694 10 N px 97 4.419385 4 C py 177 -3.965826 7 C px 284 -3.583606 11 O s Vector 140 Occ=0.000000D+00 E= 7.240925D-01 MO Center= 1.0D+00, 3.4D-01, 4.0D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 231 6.060780 9 C px 118 -5.416585 5 C s 177 -3.760589 7 C px 150 3.574505 6 C px 258 -3.557433 10 N px 145 3.516629 6 C s 147 -3.063475 6 C py 120 -3.032013 5 C py 96 3.001604 4 C px 257 2.964165 10 N s Vector 141 Occ=0.000000D+00 E= 7.471163D-01 MO Center= 1.9D-01, -1.4D-01, 1.8D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.429059 4 C s 149 -18.624694 6 C s 340 9.056159 13 C py 257 -8.899921 10 N s 177 7.825298 7 C px 284 5.776839 11 O s 178 -5.490827 7 C py 232 4.479634 9 C py 41 -4.251874 2 N s 258 4.226526 10 N px Vector 142 Occ=0.000000D+00 E= 7.527574D-01 MO Center= 1.0D+00, -3.6D-01, 1.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.331638 4 C s 149 -5.609711 6 C s 14 5.543229 1 O s 124 4.085143 5 C py 42 -4.044440 2 N px 172 -4.056421 7 C s 91 3.542900 4 C s 43 3.499675 2 N py 147 3.394623 6 C py 68 -3.135150 3 O s Vector 143 Occ=0.000000D+00 E= 7.597939D-01 MO Center= 1.0D-02, -2.8D-02, -8.0D-03, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.290274 4 C s 149 -13.177604 6 C s 340 9.295406 13 C py 68 -6.054312 3 O s 14 5.152853 1 O s 42 -5.099235 2 N px 231 3.988445 9 C px 177 3.928483 7 C px 150 3.568022 6 C px 339 -3.386326 13 C px Vector 144 Occ=0.000000D+00 E= 7.773692D-01 MO Center= 1.0D-01, -8.7D-02, -2.7D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.755152 4 C s 149 -14.555103 6 C s 284 8.318752 11 O s 177 8.081237 7 C px 41 -7.374001 2 N s 311 -6.804340 12 O s 340 6.615002 13 C py 258 6.239403 10 N px 260 5.381751 10 N pz 150 -4.880272 6 C px Vector 145 Occ=0.000000D+00 E= 7.897526D-01 MO Center= -3.0D-01, -2.0D-01, 1.6D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.970381 6 C s 411 -5.902395 18 H s 95 -5.817206 4 C s 233 -4.748523 9 C pz 97 4.667508 4 C py 177 -4.384283 7 C px 41 4.163006 2 N s 340 -3.970507 13 C py 232 -3.943142 9 C py 339 -3.946594 13 C px Vector 146 Occ=0.000000D+00 E= 7.978058D-01 MO Center= -1.1D-01, 1.7D-01, -1.5D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.806077 10 N s 233 4.290872 9 C pz 149 -4.152741 6 C s 260 -4.024628 10 N pz 259 -3.691150 10 N py 284 -3.371311 11 O s 338 -3.375520 13 C s 228 -3.353180 9 C py 341 -3.160236 13 C pz 95 2.995563 4 C s Vector 147 Occ=0.000000D+00 E= 8.050765D-01 MO Center= 5.6D-01, -6.4D-01, 1.9D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.009417 10 N s 41 4.976989 2 N s 227 4.441222 9 C px 232 -3.245363 9 C py 93 2.836576 4 C py 411 -2.762308 18 H s 172 -2.717213 7 C s 173 2.618322 7 C px 341 2.604607 13 C pz 68 -2.547187 3 O s Vector 148 Occ=0.000000D+00 E= 8.101823D-01 MO Center= 8.8D-01, -8.0D-01, -6.5D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.217545 2 N s 97 6.701358 4 C py 124 -5.420460 5 C py 340 -5.227772 13 C py 381 -4.023469 15 H s 14 -3.817753 1 O s 123 3.533945 5 C px 150 -3.514727 6 C px 232 3.376240 9 C py 119 3.294349 5 C px Vector 149 Occ=0.000000D+00 E= 8.274507D-01 MO Center= 6.5D-01, -5.5D-01, 1.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -6.350812 10 N s 124 5.888462 5 C py 381 4.856837 15 H s 120 4.210759 5 C py 41 -3.296883 2 N s 365 3.266376 14 O s 382 3.231701 15 H s 123 -3.105730 5 C px 226 -2.999891 9 C s 232 2.833745 9 C py Vector 150 Occ=0.000000D+00 E= 8.310961D-01 MO Center= -1.7D-01, -6.1D-02, -4.7D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.898987 13 C s 227 3.007592 9 C px 257 3.006205 10 N s 172 -2.493576 7 C s 150 -2.115323 6 C px 411 -2.084702 18 H s 253 1.870063 10 N s 120 -1.801792 5 C py 173 1.657788 7 C px 260 -1.654270 10 N pz Vector 151 Occ=0.000000D+00 E= 8.455559D-01 MO Center= 8.7D-01, -4.1D-01, -5.0D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 9.773757 6 C px 95 8.714853 4 C s 149 -6.719238 6 C s 145 -5.222730 6 C s 146 5.230925 6 C px 392 -5.171456 16 H s 123 -5.116281 5 C px 42 -5.018333 2 N px 93 -4.737090 4 C py 41 -4.599620 2 N s Vector 152 Occ=0.000000D+00 E= 8.560400D-01 MO Center= 1.7D+00, 4.5D-01, 5.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 10.047701 6 C px 95 8.524225 4 C s 231 8.251513 9 C px 149 -6.847967 6 C s 392 -4.445746 16 H s 145 4.269642 6 C s 391 -4.251682 16 H s 258 -3.611234 10 N px 96 3.422024 4 C px 118 3.211029 5 C s Vector 153 Occ=0.000000D+00 E= 8.757428D-01 MO Center= 1.2D+00, 7.3D-01, 7.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.622338 10 N s 95 -4.441562 4 C s 150 -3.658136 6 C px 149 3.259923 6 C s 97 -3.153228 4 C py 124 3.001064 5 C py 259 -2.887024 10 N py 145 -2.722410 6 C s 258 2.677300 10 N px 228 -2.516830 9 C py Vector 154 Occ=0.000000D+00 E= 8.859298D-01 MO Center= 5.9D-01, 1.7D-01, 6.1D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.251905 6 C s 41 5.055916 2 N s 227 -4.979900 9 C px 173 -4.489577 7 C px 365 -4.413570 14 O s 229 -3.178205 9 C pz 68 -3.050896 3 O s 336 -2.693545 13 C py 95 2.634156 4 C s 421 2.245386 19 H s Vector 155 Occ=0.000000D+00 E= 9.001369D-01 MO Center= 1.4D+00, -7.7D-01, 2.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.422762 6 C s 119 -5.448936 5 C px 147 -5.281917 6 C py 124 -4.012163 5 C py 92 -3.271580 4 C px 284 -3.285295 11 O s 150 3.055283 6 C px 118 -2.980552 5 C s 258 -2.876616 10 N px 391 -2.715673 16 H s Vector 156 Occ=0.000000D+00 E= 9.072522D-01 MO Center= 9.3D-01, -3.4D-01, 8.1D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 12.032248 6 C s 95 -10.386245 4 C s 227 -8.287551 9 C px 118 7.485252 5 C s 257 -7.197871 10 N s 177 -6.542115 7 C px 173 -6.474516 7 C px 147 5.584310 6 C py 91 -5.211675 4 C s 203 4.877756 8 O s Vector 157 Occ=0.000000D+00 E= 9.291926D-01 MO Center= 7.9D-01, 7.2D-01, 4.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.915787 10 N s 226 -7.590532 9 C s 95 -6.872966 4 C s 232 -6.522018 9 C py 149 4.608915 6 C s 311 -4.416223 12 O s 233 -2.839205 9 C pz 97 -2.767348 4 C py 178 2.525833 7 C py 145 2.386879 6 C s Vector 158 Occ=0.000000D+00 E= 9.352526D-01 MO Center= 1.1D+00, -4.3D-01, 7.3D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -16.882146 6 C s 95 16.079120 4 C s 118 10.959600 5 C s 150 7.212335 6 C px 231 7.205599 9 C px 257 7.226760 10 N s 92 -6.520313 4 C px 172 -6.022643 7 C s 226 -5.202417 9 C s 334 -4.690528 13 C s Vector 159 Occ=0.000000D+00 E= 9.469331D-01 MO Center= -8.9D-02, -3.7D-01, -5.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.893977 4 C s 149 -13.643997 6 C s 41 -10.293067 2 N s 118 7.785737 5 C s 92 -7.429045 4 C px 91 6.132939 4 C s 336 5.325128 13 C py 145 -5.206545 6 C s 43 -4.762632 2 N py 178 -4.492303 7 C py Vector 160 Occ=0.000000D+00 E= 9.673003D-01 MO Center= 9.1D-01, 2.2D-01, 4.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.416452 4 C s 149 -7.597909 6 C s 91 6.516481 4 C s 172 6.106546 7 C s 41 -5.699405 2 N s 177 5.394929 7 C px 203 -5.212623 8 O s 228 -3.708646 9 C py 226 -3.098383 9 C s 119 2.835269 5 C px Vector 161 Occ=0.000000D+00 E= 9.737878D-01 MO Center= 3.4D-01, -1.2D+00, -2.9D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 9.686842 2 N s 91 -8.989441 4 C s 93 7.114768 4 C py 119 -5.151465 5 C px 334 -4.500786 13 C s 92 -4.258414 4 C px 97 4.183722 4 C py 118 4.000915 5 C s 258 -3.339787 10 N px 340 -3.204117 13 C py Vector 162 Occ=0.000000D+00 E= 9.837460D-01 MO Center= 3.9D-01, 9.2D-02, 1.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 12.713447 9 C s 95 8.252325 4 C s 149 -7.033104 6 C s 173 5.812545 7 C px 172 -5.720693 7 C s 91 5.183666 4 C s 232 4.672958 9 C py 257 -4.548415 10 N s 93 4.355241 4 C py 178 -3.895208 7 C py Vector 163 Occ=0.000000D+00 E= 9.919410D-01 MO Center= 1.3D+00, 7.3D-02, 2.7D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 173 10.234507 7 C px 95 -9.214265 4 C s 149 7.840330 6 C s 91 -7.362893 4 C s 147 -7.355900 6 C py 203 -6.672633 8 O s 172 6.302801 7 C s 119 -5.976397 5 C px 145 -5.980643 6 C s 93 5.551889 4 C py Vector 164 Occ=0.000000D+00 E= 1.005587D+00 MO Center= 4.3D-02, 6.9D-01, 2.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.930421 6 C s 228 -7.675126 9 C py 118 -7.094518 5 C s 174 6.230571 7 C py 95 -4.993210 4 C s 149 4.977020 6 C s 334 -4.881830 13 C s 92 4.139385 4 C px 229 -3.338872 9 C pz 203 -3.304677 8 O s Vector 165 Occ=0.000000D+00 E= 1.013609D+00 MO Center= 6.8D-02, -2.3D-01, -3.1D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.663196 13 C s 118 -4.997117 5 C s 232 4.706146 9 C py 257 -4.620983 10 N s 92 4.360161 4 C px 93 -3.960240 4 C py 41 -3.688954 2 N s 336 -3.126879 13 C py 339 -3.104399 13 C px 340 -3.093740 13 C py Vector 166 Occ=0.000000D+00 E= 1.019208D+00 MO Center= -1.4D-01, -8.4D-01, -3.6D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -18.836211 6 C s 95 18.295329 4 C s 177 6.207501 7 C px 41 -5.523757 2 N s 91 5.177005 4 C s 178 -5.142405 7 C py 231 5.020505 9 C px 93 -4.024075 4 C py 118 3.999551 5 C s 123 4.017131 5 C px Vector 167 Occ=0.000000D+00 E= 1.027349D+00 MO Center= -6.7D-01, -1.5D-01, 6.5D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -16.190592 6 C s 95 15.183724 4 C s 231 6.201444 9 C px 232 4.972966 9 C py 177 4.268726 7 C px 178 -4.259567 7 C py 98 3.366963 4 C pz 97 3.299020 4 C py 150 3.112207 6 C px 259 -2.978904 10 N py Vector 168 Occ=0.000000D+00 E= 1.030221D+00 MO Center= 9.5D-02, 9.2D-01, 1.2D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 13.504853 6 C s 95 -10.927411 4 C s 257 -7.841241 10 N s 177 -6.411334 7 C px 203 5.509154 8 O s 174 -5.431065 7 C py 340 -4.711329 13 C py 226 4.269504 9 C s 231 -3.627764 9 C px 233 -3.469942 9 C pz Vector 169 Occ=0.000000D+00 E= 1.054082D+00 MO Center= 1.4D-01, 5.9D-01, 5.3D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.509217 7 C s 203 -7.049449 8 O s 174 5.901631 7 C py 227 -4.420625 9 C px 95 4.014541 4 C s 229 -2.868624 9 C pz 175 2.449278 7 C pz 149 -2.431567 6 C s 228 -2.336885 9 C py 336 -2.085982 13 C py Vector 170 Occ=0.000000D+00 E= 1.069576D+00 MO Center= -2.2D-01, -9.9D-01, -1.8D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.165780 2 N s 226 7.353592 9 C s 172 -5.866030 7 C s 95 -5.387259 4 C s 149 5.170757 6 C s 68 -4.248487 3 O s 173 3.368008 7 C px 340 3.209233 13 C py 145 3.054064 6 C s 284 2.708673 11 O s Vector 171 Occ=0.000000D+00 E= 1.090981D+00 MO Center= 2.2D-01, 8.3D-01, 3.1D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.102914 10 N s 226 6.504215 9 C s 365 -3.748730 14 O s 95 -3.517054 4 C s 334 -3.183697 13 C s 311 -2.975165 12 O s 149 2.928214 6 C s 228 -2.691354 9 C py 337 -2.587065 13 C pz 145 2.433315 6 C s Vector 172 Occ=0.000000D+00 E= 1.096177D+00 MO Center= 5.5D-01, -4.5D-01, 2.3D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.299735 4 C s 149 -11.502777 6 C s 91 -8.576294 4 C s 334 7.993285 13 C s 41 -7.494716 2 N s 178 -5.313817 7 C py 231 4.115276 9 C px 93 -4.092405 4 C py 120 4.069548 5 C py 232 3.947551 9 C py Vector 173 Occ=0.000000D+00 E= 1.114519D+00 MO Center= 5.3D-01, 7.9D-01, 3.6D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.553710 6 C s 118 -8.111292 5 C s 257 6.716909 10 N s 174 6.538173 7 C py 91 5.853851 4 C s 173 -5.856427 7 C px 227 -4.598994 9 C px 334 -4.412874 13 C s 284 -4.302592 11 O s 340 -4.221434 13 C py Vector 174 Occ=0.000000D+00 E= 1.127102D+00 MO Center= 4.2D-01, -1.8D-01, 2.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 8.724432 5 C s 149 -6.588553 6 C s 91 -6.511314 4 C s 95 6.540602 4 C s 119 -4.048140 5 C px 145 -4.058134 6 C s 92 -3.855014 4 C px 340 3.095676 13 C py 146 3.073859 6 C px 41 -2.964439 2 N s Vector 175 Occ=0.000000D+00 E= 1.139454D+00 MO Center= 7.6D-01, -2.7D-01, 4.8D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 13.137070 6 C s 172 -12.578111 7 C s 226 10.044728 9 C s 91 8.647176 4 C s 118 -8.520304 5 C s 146 -7.750589 6 C px 95 7.641582 4 C s 149 -7.026954 6 C s 334 -6.941542 13 C s 174 6.894341 7 C py Vector 176 Occ=0.000000D+00 E= 1.156091D+00 MO Center= 2.6D-01, 6.8D-01, 1.3D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -15.369389 6 C s 95 15.275027 4 C s 172 -11.996703 7 C s 226 9.918197 9 C s 178 -6.092277 7 C py 91 5.837012 4 C s 118 -5.754098 5 C s 173 5.760030 7 C px 227 5.646443 9 C px 231 5.013455 9 C px Vector 177 Occ=0.000000D+00 E= 1.161309D+00 MO Center= -3.9D-02, -9.6D-02, -8.4D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 9.464027 13 C s 227 6.834487 9 C px 172 -5.499861 7 C s 118 4.289969 5 C s 174 -4.129840 7 C py 173 3.822314 7 C px 229 3.794782 9 C pz 145 -3.660509 6 C s 91 -3.393224 4 C s 336 3.125982 13 C py Vector 178 Occ=0.000000D+00 E= 1.191915D+00 MO Center= -2.7D-01, 3.8D-01, -4.7D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 13.008397 9 C s 172 -10.213182 7 C s 334 -5.437280 13 C s 95 -5.178101 4 C s 91 4.781257 4 C s 173 4.515349 7 C px 335 -4.431655 13 C px 227 4.240139 9 C px 149 3.836969 6 C s 118 -3.154007 5 C s Vector 179 Occ=0.000000D+00 E= 1.204380D+00 MO Center= 3.3D-03, -3.0D-01, -1.0D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 6.230098 6 C s 172 -4.289106 7 C s 311 -3.618254 12 O s 149 -3.464430 6 C s 95 3.401884 4 C s 91 3.264127 4 C s 226 3.242518 9 C s 334 -3.050029 13 C s 257 2.997380 10 N s 336 2.896831 13 C py Vector 180 Occ=0.000000D+00 E= 1.213578D+00 MO Center= -1.4D-03, 5.8D-02, -9.0D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 12.026738 5 C s 145 -11.966280 6 C s 120 4.872340 5 C py 146 4.340584 6 C px 92 -4.090371 4 C px 41 -3.489210 2 N s 336 3.497699 13 C py 174 -3.394379 7 C py 253 2.869314 10 N s 227 2.792283 9 C px Vector 181 Occ=0.000000D+00 E= 1.224143D+00 MO Center= -2.1D-01, -2.4D-01, -3.1D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 11.377847 4 C s 149 -11.137568 6 C s 91 -9.261555 4 C s 118 9.139079 5 C s 145 -6.037844 6 C s 41 -5.643109 2 N s 178 -4.486078 7 C py 231 4.418668 9 C px 120 4.009783 5 C py 253 -3.857154 10 N s Vector 182 Occ=0.000000D+00 E= 1.225484D+00 MO Center= -4.4D-01, -9.2D-01, -1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -13.003052 6 C s 95 12.538648 4 C s 37 -5.573202 2 N s 145 -5.401928 6 C s 177 5.264856 7 C px 118 5.162461 5 C s 41 -4.045048 2 N s 340 3.997745 13 C py 14 3.623645 1 O s 91 -3.502389 4 C s Vector 183 Occ=0.000000D+00 E= 1.235922D+00 MO Center= -2.3D-01, 2.2D-01, 1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 -5.539542 7 C s 95 5.231946 4 C s 149 -4.996872 6 C s 334 4.422489 13 C s 145 3.409079 6 C s 118 -3.285094 5 C s 226 3.156176 9 C s 340 2.916211 13 C py 311 -2.761472 12 O s 365 -2.343366 14 O s Vector 184 Occ=0.000000D+00 E= 1.241834D+00 MO Center= 3.6D-01, 6.0D-01, 4.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.787148 4 C s 311 3.661757 12 O s 334 -3.387008 13 C s 95 3.151027 4 C s 149 -3.145400 6 C s 14 2.735157 1 O s 93 2.606473 4 C py 227 2.591242 9 C px 41 -2.546577 2 N s 203 -2.538201 8 O s Vector 185 Occ=0.000000D+00 E= 1.253132D+00 MO Center= 6.6D-01, 8.4D-01, 4.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -13.675207 6 C s 95 13.233901 4 C s 172 -8.941335 7 C s 178 -8.111804 7 C py 232 7.756707 9 C py 257 -4.871116 10 N s 203 4.320482 8 O s 365 3.929699 14 O s 118 3.737770 5 C s 231 3.744631 9 C px Vector 186 Occ=0.000000D+00 E= 1.255028D+00 MO Center= -3.0D-01, -1.1D+00, -2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.867403 6 C s 118 -8.933063 5 C s 91 8.693159 4 C s 149 -8.504656 6 C s 95 7.382741 4 C s 334 -6.063597 13 C s 172 -4.526272 7 C s 37 -4.160649 2 N s 231 3.685177 9 C px 146 -3.646605 6 C px Vector 187 Occ=0.000000D+00 E= 1.256100D+00 MO Center= -2.7D-01, -1.0D+00, -3.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -9.999934 5 C s 91 9.269302 4 C s 145 7.417779 6 C s 92 3.468426 4 C px 340 3.458927 13 C py 146 -3.351806 6 C px 119 3.276240 5 C px 120 -3.180618 5 C py 172 -3.089709 7 C s 334 -3.016010 13 C s Vector 188 Occ=0.000000D+00 E= 1.264807D+00 MO Center= -2.4D-01, -4.7D-01, -3.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 5.894858 9 C s 149 -5.206696 6 C s 173 5.013346 7 C px 95 4.516931 4 C s 227 4.377072 9 C px 177 4.023428 7 C px 92 -3.462791 4 C px 257 3.405436 10 N s 203 -3.342474 8 O s 172 -3.236575 7 C s Vector 189 Occ=0.000000D+00 E= 1.276684D+00 MO Center= 3.8D-01, 2.6D-01, 1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.485101 6 C s 149 -6.711176 6 C s 95 6.225754 4 C s 118 -5.179588 5 C s 119 -4.825991 5 C px 68 4.236154 3 O s 174 4.169470 7 C py 203 -4.158488 8 O s 120 -4.057819 5 C py 146 -3.894803 6 C px Vector 190 Occ=0.000000D+00 E= 1.279484D+00 MO Center= 9.1D-01, 6.6D-01, 5.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -14.629562 6 C s 95 13.488187 4 C s 231 6.249583 9 C px 14 5.001470 1 O s 145 -4.991880 6 C s 233 4.727330 9 C pz 178 -4.689083 7 C py 91 4.400822 4 C s 179 -4.307441 7 C pz 365 3.907256 14 O s Vector 191 Occ=0.000000D+00 E= 1.287231D+00 MO Center= -2.2D-01, 4.8D-03, -7.4D-03, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 17.296292 4 C s 149 -16.532720 6 C s 145 8.400901 6 C s 340 6.287459 13 C py 178 -5.719449 7 C py 284 5.155965 11 O s 257 -4.980477 10 N s 91 -4.553153 4 C s 231 4.204174 9 C px 177 4.163137 7 C px Vector 192 Occ=0.000000D+00 E= 1.305925D+00 MO Center= -5.0D-01, 1.3D-01, -1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -13.414817 6 C s 95 12.919368 4 C s 226 -7.219060 9 C s 172 6.726658 7 C s 173 -5.316468 7 C px 284 -4.956388 11 O s 231 4.799069 9 C px 340 4.542352 13 C py 227 -4.400224 9 C px 93 4.131788 4 C py Vector 193 Occ=0.000000D+00 E= 1.312320D+00 MO Center= -5.3D-01, -1.3D-01, 1.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.985219 6 C s 118 -8.708513 5 C s 172 -8.021863 7 C s 257 6.283827 10 N s 95 -5.092040 4 C s 120 -4.940477 5 C py 146 -4.647100 6 C px 149 4.306158 6 C s 91 4.174722 4 C s 232 -3.715056 9 C py Vector 194 Occ=0.000000D+00 E= 1.313291D+00 MO Center= -3.2D-01, -5.5D-01, -3.0D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.513492 4 C s 149 -9.295161 6 C s 172 8.126774 7 C s 118 7.960115 5 C s 226 -7.968826 9 C s 173 -5.855860 7 C px 227 -5.853239 9 C px 68 -5.518995 3 O s 91 -5.301038 4 C s 253 4.120913 10 N s Vector 195 Occ=0.000000D+00 E= 1.328311D+00 MO Center= -1.7D-02, 8.2D-01, 4.5D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 9.510287 12 O s 284 -8.525241 11 O s 334 7.908883 13 C s 365 -6.538651 14 O s 258 -5.647828 10 N px 172 -5.413863 7 C s 254 -4.613638 10 N px 256 -4.391307 10 N pz 260 -4.410782 10 N pz 307 3.916685 12 O s Vector 196 Occ=0.000000D+00 E= 1.330170D+00 MO Center= -1.2D-01, -1.0D-01, -1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -18.128129 6 C s 95 17.849368 4 C s 257 -6.415378 10 N s 178 -5.942648 7 C py 232 5.563456 9 C py 311 5.083764 12 O s 177 4.885033 7 C px 147 -4.365586 6 C py 340 4.034595 13 C py 227 3.902596 9 C px Vector 197 Occ=0.000000D+00 E= 1.337614D+00 MO Center= -2.6D-01, -3.2D-01, -1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -8.578089 5 C s 14 8.094488 1 O s 68 -7.384551 3 O s 149 7.328582 6 C s 311 -6.668142 12 O s 92 6.517818 4 C px 42 -6.140983 2 N px 226 -6.163100 9 C s 95 -5.967207 4 C s 227 -5.590898 9 C px Vector 198 Occ=0.000000D+00 E= 1.348138D+00 MO Center= 1.3D-01, 1.9D-01, 2.2D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.324136 13 C s 172 6.121846 7 C s 228 5.071101 9 C py 174 -4.625096 7 C py 41 4.449873 2 N s 118 -4.233716 5 C s 145 -4.159418 6 C s 92 3.926013 4 C px 253 -3.818410 10 N s 97 3.706997 4 C py Vector 199 Occ=0.000000D+00 E= 1.359489D+00 MO Center= -7.9D-01, -1.0D-01, -2.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.792214 4 C s 149 -13.311070 6 C s 232 6.290959 9 C py 14 5.817191 1 O s 178 -5.713462 7 C py 257 -5.525703 10 N s 118 -5.144276 5 C s 340 4.322615 13 C py 41 -4.246483 2 N s 43 4.019060 2 N py Vector 200 Occ=0.000000D+00 E= 1.365330D+00 MO Center= 3.5D-01, -5.5D-01, -7.3D-04, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 14.728562 7 C s 227 -9.039277 9 C px 226 -6.610611 9 C s 334 -5.998948 13 C s 95 -5.967260 4 C s 145 -5.989731 6 C s 149 5.386599 6 C s 173 -5.371282 7 C px 254 3.763003 10 N px 14 -3.614345 1 O s Vector 201 Occ=0.000000D+00 E= 1.385866D+00 MO Center= 3.9D-01, 1.1D-01, 8.4D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 11.984243 5 C s 145 -9.589704 6 C s 172 7.969361 7 C s 92 -5.460416 4 C px 226 -5.467325 9 C s 14 -4.535583 1 O s 120 4.516612 5 C py 146 4.220547 6 C px 311 -3.773011 12 O s 68 3.613840 3 O s Vector 202 Occ=0.000000D+00 E= 1.395804D+00 MO Center= -6.6D-01, 6.4D-02, -4.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 7.879416 9 C px 172 -6.174525 7 C s 149 -6.089681 6 C s 68 -5.623985 3 O s 95 5.385641 4 C s 41 5.066622 2 N s 340 4.965238 13 C py 42 -4.810175 2 N px 253 4.808935 10 N s 284 -4.541475 11 O s Vector 203 Occ=0.000000D+00 E= 1.398859D+00 MO Center= -9.2D-02, -5.6D-01, -1.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 14.120636 6 C s 118 -9.492294 5 C s 37 8.405959 2 N s 172 -7.458949 7 C s 93 6.936786 4 C py 120 -6.484327 5 C py 41 5.982104 2 N s 334 -5.387309 13 C s 146 -5.360269 6 C px 91 4.843367 4 C s Vector 204 Occ=0.000000D+00 E= 1.411614D+00 MO Center= 5.5D-01, -1.1D-01, -1.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.440948 4 C s 118 5.232269 5 C s 145 -5.177288 6 C s 334 -4.973934 13 C s 147 4.265998 6 C py 93 4.076664 4 C py 284 3.221364 11 O s 119 3.153470 5 C px 172 -3.160457 7 C s 38 3.094029 2 N px Vector 205 Occ=0.000000D+00 E= 1.417392D+00 MO Center= 8.0D-02, 1.1D-01, 5.3D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -4.633083 13 C s 257 4.413090 10 N s 340 -3.997287 13 C py 365 3.861780 14 O s 41 -3.725556 2 N s 145 -3.457061 6 C s 68 3.070408 3 O s 311 -2.875686 12 O s 254 2.800694 10 N px 172 2.752479 7 C s Vector 206 Occ=0.000000D+00 E= 1.436613D+00 MO Center= 2.5D-01, -1.3D-01, 4.9D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 11.435337 13 C s 226 -7.557532 9 C s 14 6.265893 1 O s 93 -5.344678 4 C py 68 -5.006153 3 O s 42 -4.808557 2 N px 43 3.834661 2 N py 91 -3.562544 4 C s 335 3.330852 13 C px 173 -3.278592 7 C px Vector 207 Occ=0.000000D+00 E= 1.445742D+00 MO Center= 1.6D-01, 1.2D+00, 4.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 -6.985564 9 C py 91 6.778251 4 C s 334 -6.728511 13 C s 311 -5.580582 12 O s 119 5.540478 5 C px 14 5.436269 1 O s 147 5.340100 6 C py 253 5.233795 10 N s 340 5.091011 13 C py 174 4.913178 7 C py Vector 208 Occ=0.000000D+00 E= 1.464456D+00 MO Center= 4.8D-02, -7.6D-01, -3.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.865353 5 C s 226 -4.994777 9 C s 92 -4.562013 4 C px 42 3.739486 2 N px 41 -3.449556 2 N s 147 3.339052 6 C py 120 3.293889 5 C py 68 3.178121 3 O s 173 -3.130076 7 C px 257 3.065036 10 N s Vector 209 Occ=0.000000D+00 E= 1.479849D+00 MO Center= 2.5D-01, -3.5D-01, 4.4D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 8.293589 4 C s 68 7.982373 3 O s 172 -6.384374 7 C s 42 5.831681 2 N px 145 4.485794 6 C s 14 -4.321734 1 O s 336 4.287456 13 C py 147 4.224789 6 C py 334 -4.207488 13 C s 284 -4.095390 11 O s Vector 210 Occ=0.000000D+00 E= 1.489284D+00 MO Center= 9.6D-01, -1.5D-01, 2.4D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 119 14.280220 5 C px 91 13.344286 4 C s 92 13.261115 4 C px 147 12.436615 6 C py 172 -10.340166 7 C s 95 10.121801 4 C s 118 -9.641741 5 C s 149 -8.909551 6 C s 173 -8.326625 7 C px 174 8.025411 7 C py Vector 211 Occ=0.000000D+00 E= 1.501245D+00 MO Center= 3.8D-01, -5.1D-01, -2.6D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.798045 13 C s 145 -7.566644 6 C s 149 5.838458 6 C s 95 -5.472317 4 C s 337 3.980004 13 C pz 227 3.496578 9 C px 92 3.418269 4 C px 228 2.998992 9 C py 93 -2.955648 4 C py 174 -2.801409 7 C py Vector 212 Occ=0.000000D+00 E= 1.505554D+00 MO Center= 4.0D-01, -7.6D-01, -3.9D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 18.677956 13 C s 93 -10.425653 4 C py 95 9.177575 4 C s 149 -9.051523 6 C s 91 -8.476419 4 C s 92 6.493378 4 C px 145 -5.285818 6 C s 120 5.241590 5 C py 172 -4.742009 7 C s 336 -4.530326 13 C py Vector 213 Occ=0.000000D+00 E= 1.520615D+00 MO Center= 1.1D-01, -1.6D-01, 1.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 15.007688 9 C s 173 10.740340 7 C px 118 -10.210675 5 C s 172 -9.522581 7 C s 227 7.635294 9 C px 95 6.826723 4 C s 147 -5.606925 6 C py 149 -5.204483 6 C s 334 5.205679 13 C s 92 5.016111 4 C px Vector 214 Occ=0.000000D+00 E= 1.526143D+00 MO Center= 8.3D-02, -1.5D-01, -4.5D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 11.189399 9 C s 41 7.520888 2 N s 284 6.654163 11 O s 68 -6.061246 3 O s 334 -6.066052 13 C s 336 -5.518471 13 C py 91 -5.115448 4 C s 337 -4.698017 13 C pz 257 -4.364143 10 N s 258 3.995675 10 N px Vector 215 Occ=0.000000D+00 E= 1.543039D+00 MO Center= 4.1D-01, -4.1D-01, -4.6D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.522068 7 C s 91 -7.745009 4 C s 118 7.263655 5 C s 119 -5.438410 5 C px 227 -5.335765 9 C px 334 -4.175757 13 C s 145 -3.581342 6 C s 124 3.480144 5 C py 146 3.473554 6 C px 92 -3.408962 4 C px Vector 216 Occ=0.000000D+00 E= 1.547046D+00 MO Center= -8.4D-02, 3.8D-01, -7.8D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -10.581149 6 C s 95 9.737818 4 C s 145 7.654344 6 C s 334 -6.472557 13 C s 91 4.621566 4 C s 231 4.249132 9 C px 172 -3.564076 7 C s 421 -3.508156 19 H s 365 3.369259 14 O s 174 3.157511 7 C py Vector 217 Occ=0.000000D+00 E= 1.553998D+00 MO Center= 2.7D-01, -1.2D-01, 3.2D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 12.583533 13 C s 226 -10.016191 9 C s 93 -7.089768 4 C py 95 5.533479 4 C s 147 5.477591 6 C py 149 -5.466398 6 C s 337 5.220147 13 C pz 335 4.999774 13 C px 173 -4.726344 7 C px 119 4.569554 5 C px Vector 218 Occ=0.000000D+00 E= 1.573341D+00 MO Center= 3.4D-02, -2.8D-01, -9.7D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 9.915082 9 C s 172 -8.070832 7 C s 118 -7.899775 5 C s 173 7.056278 7 C px 227 6.305723 9 C px 149 5.719854 6 C s 95 -5.622354 4 C s 257 3.947158 10 N s 147 -3.109998 6 C py 92 2.874103 4 C px Vector 219 Occ=0.000000D+00 E= 1.593460D+00 MO Center= 9.2D-01, 3.8D-03, 3.2D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.414916 4 C s 118 -7.626470 5 C s 150 -5.166275 6 C px 227 5.014782 9 C px 172 -4.677981 7 C s 119 4.463258 5 C px 334 4.466354 13 C s 95 -4.046524 4 C s 336 3.997165 13 C py 68 3.726936 3 O s Vector 220 Occ=0.000000D+00 E= 1.608570D+00 MO Center= -3.8D-01, 9.3D-01, -1.6D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.845481 13 C s 145 -7.517739 6 C s 91 -6.680769 4 C s 284 -5.610888 11 O s 118 5.116382 5 C s 227 4.909057 9 C px 173 4.300831 7 C px 257 4.149388 10 N s 174 -3.752803 7 C py 149 -3.246853 6 C s Vector 221 Occ=0.000000D+00 E= 1.614996D+00 MO Center= 8.7D-01, 5.7D-01, 4.8D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 11.488326 4 C s 227 7.473769 9 C px 172 -7.361871 7 C s 336 7.034560 13 C py 95 5.028918 4 C s 41 -4.933088 2 N s 149 -4.419596 6 C s 401 -3.913367 17 H s 118 -3.576804 5 C s 37 -3.271571 2 N s Vector 222 Occ=0.000000D+00 E= 1.632655D+00 MO Center= 1.3D-01, -2.5D-01, 6.8D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.122128 7 C s 226 -8.010281 9 C s 334 6.689629 13 C s 118 4.218548 5 C s 149 3.946318 6 C s 411 -3.813350 18 H s 146 3.468042 6 C px 145 -3.156759 6 C s 173 -3.156265 7 C px 391 -2.711063 16 H s Vector 223 Occ=0.000000D+00 E= 1.649656D+00 MO Center= 2.4D-01, -1.9D-01, -1.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.597436 6 C s 284 4.312394 11 O s 68 3.978685 3 O s 258 3.660754 10 N px 334 -3.644758 13 C s 150 -3.601066 6 C px 42 3.250497 2 N px 257 -3.180615 10 N s 177 3.100286 7 C px 365 -2.982601 14 O s Vector 224 Occ=0.000000D+00 E= 1.679184D+00 MO Center= 2.4D-01, -5.6D-01, -2.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.536440 6 C s 95 -5.033648 4 C s 365 -3.533065 14 O s 91 -3.513900 4 C s 177 -3.269506 7 C px 226 2.944250 9 C s 150 2.697713 6 C px 391 -2.561836 16 H s 336 -2.480416 13 C py 334 2.217365 13 C s Vector 225 Occ=0.000000D+00 E= 1.702833D+00 MO Center= -5.0D-04, 1.7D-01, -1.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.197140 4 C s 361 -3.170647 14 O s 226 3.152544 9 C s 334 -2.779672 13 C s 149 -2.199413 6 C s 124 -1.783457 5 C py 232 1.710643 9 C py 255 1.689605 10 N py 95 1.660813 4 C s 381 -1.602226 15 H s Vector 226 Occ=0.000000D+00 E= 1.713859D+00 MO Center= -1.8D-01, -1.1D+00, -2.7D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.949780 7 C s 226 -4.540984 9 C s 68 -3.423639 3 O s 381 2.699838 15 H s 124 2.651765 5 C py 123 -2.541759 5 C px 42 -2.305135 2 N px 118 -2.315819 5 C s 340 2.103470 13 C py 14 2.092591 1 O s Vector 227 Occ=0.000000D+00 E= 1.729508D+00 MO Center= 4.9D-01, 1.3D+00, 6.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 10.883781 10 N s 91 8.132510 4 C s 172 -6.610588 7 C s 336 5.260208 13 C py 232 -5.190505 9 C py 253 5.095208 10 N s 311 -4.200062 12 O s 334 -4.010022 13 C s 145 3.961672 6 C s 228 -3.818852 9 C py Vector 228 Occ=0.000000D+00 E= 1.740111D+00 MO Center= -6.0D-01, 4.3D-02, -1.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.426672 6 C s 95 -5.267092 4 C s 411 -4.489353 18 H s 91 3.771844 4 C s 335 -3.523992 13 C px 145 3.500982 6 C s 410 -3.452454 18 H s 150 -3.059154 6 C px 231 -2.989750 9 C px 233 -2.804334 9 C pz Vector 229 Occ=0.000000D+00 E= 1.754033D+00 MO Center= 1.5D-01, -3.3D-01, 1.7D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.975157 6 C s 68 3.926983 3 O s 257 3.861308 10 N s 226 -3.692248 9 C s 95 3.247650 4 C s 120 3.101334 5 C py 124 2.909753 5 C py 311 -2.886604 12 O s 380 2.889709 15 H s 381 2.843963 15 H s Vector 230 Occ=0.000000D+00 E= 1.783805D+00 MO Center= -3.0D-01, 2.8D-01, 4.6D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.266944 4 C s 149 -4.201140 6 C s 118 3.818658 5 C s 257 -3.721534 10 N s 37 -3.284741 2 N s 232 2.198811 9 C py 92 -2.143511 4 C px 311 2.027690 12 O s 421 -1.910222 19 H s 336 1.828147 13 C py Vector 231 Occ=0.000000D+00 E= 1.795670D+00 MO Center= -1.9D-01, -1.1D+00, -3.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.533971 2 N s 93 4.824763 4 C py 284 4.503929 11 O s 334 -4.238208 13 C s 41 3.595990 2 N s 257 -3.180809 10 N s 92 3.137650 4 C px 91 -2.732726 4 C s 97 2.741495 4 C py 14 -2.544960 1 O s Vector 232 Occ=0.000000D+00 E= 1.809683D+00 MO Center= -3.2D-02, 5.1D-01, 3.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.396869 13 C s 91 -9.101570 4 C s 257 -8.889297 10 N s 226 -8.238249 9 C s 95 7.927602 4 C s 41 -7.581073 2 N s 311 7.440890 12 O s 149 -6.561738 6 C s 118 5.681269 5 C s 14 5.333408 1 O s Vector 233 Occ=0.000000D+00 E= 1.815954D+00 MO Center= -1.6D-01, -2.9D-01, -1.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 11.286048 9 C s 172 -9.179869 7 C s 41 5.960966 2 N s 91 -4.271877 4 C s 95 -4.022695 4 C s 149 3.833929 6 C s 257 -3.606060 10 N s 173 3.536311 7 C px 227 3.449035 9 C px 253 -2.985535 10 N s Vector 234 Occ=0.000000D+00 E= 1.830538D+00 MO Center= -6.8D-01, -1.6D+00, -4.6D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 15.759657 2 N s 226 -9.761574 9 C s 14 -7.199514 1 O s 68 -6.059361 3 O s 95 -5.883629 4 C s 334 5.761888 13 C s 97 5.562005 4 C py 149 5.043279 6 C s 145 -4.551579 6 C s 172 4.343952 7 C s Vector 235 Occ=0.000000D+00 E= 1.839779D+00 MO Center= -3.1D-01, 1.3D+00, 4.2D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 12.643115 4 C s 257 -12.047887 10 N s 118 -8.379532 5 C s 284 7.820612 11 O s 334 -6.886793 13 C s 253 6.847222 10 N s 145 5.780666 6 C s 232 5.574906 9 C py 41 -5.490687 2 N s 174 5.146504 7 C py Vector 236 Occ=0.000000D+00 E= 1.854082D+00 MO Center= 8.4D-01, -3.0D-02, 2.2D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 17.161109 5 C s 145 -15.015528 6 C s 91 -12.609551 4 C s 172 10.491077 7 C s 37 3.964560 2 N s 95 -3.457205 4 C s 257 -3.443478 10 N s 199 -3.339195 8 O s 92 -3.110848 4 C px 340 -3.083673 13 C py Vector 237 Occ=0.000000D+00 E= 1.864151D+00 MO Center= -3.8D-01, 1.4D-01, 6.8D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 8.973174 4 C s 257 -8.635421 10 N s 118 -8.005325 5 C s 226 6.895440 9 C s 227 -5.165719 9 C px 14 -5.085149 1 O s 253 -4.584270 10 N s 145 4.366319 6 C s 232 3.680478 9 C py 255 3.689568 10 N py Vector 238 Occ=0.000000D+00 E= 1.880804D+00 MO Center= 1.4D-02, 7.7D-01, 3.1D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 7.046666 12 O s 284 -5.223535 11 O s 41 4.619822 2 N s 227 -4.546268 9 C px 173 -4.043653 7 C px 258 -4.025582 10 N px 257 -3.626477 10 N s 336 -3.635011 13 C py 93 -3.276232 4 C py 260 -3.162883 10 N pz Vector 239 Occ=0.000000D+00 E= 1.886453D+00 MO Center= -1.1D-01, 5.5D-02, -1.5D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.327637 4 C s 149 -4.813960 6 C s 93 3.850008 4 C py 311 -3.584632 12 O s 91 -3.408308 4 C s 92 -3.378328 4 C px 145 3.366000 6 C s 226 3.341161 9 C s 336 3.234622 13 C py 172 -3.205015 7 C s Vector 240 Occ=0.000000D+00 E= 1.922559D+00 MO Center= -4.5D-01, -1.3D+00, -4.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.161211 1 O s 68 -7.804413 3 O s 42 -5.885131 2 N px 145 -4.967199 6 C s 43 4.409150 2 N py 228 2.946518 9 C py 253 -2.797524 10 N s 311 2.627246 12 O s 10 -2.525630 1 O s 64 2.533899 3 O s Vector 241 Occ=0.000000D+00 E= 1.940139D+00 MO Center= -2.7D-01, -7.1D-01, -9.7D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 11.702309 6 C s 118 -8.923891 5 C s 68 -8.242739 3 O s 14 6.922261 1 O s 257 6.279382 10 N s 334 -6.293976 13 C s 91 6.226165 4 C s 42 -6.166977 2 N px 95 5.814164 4 C s 149 -5.639516 6 C s Vector 242 Occ=0.000000D+00 E= 1.956987D+00 MO Center= 1.5D-01, 1.8D-01, 2.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 19.195344 6 C s 118 -17.015744 5 C s 334 -9.716296 13 C s 311 9.161276 12 O s 172 -9.052407 7 C s 93 8.106761 4 C py 41 7.588378 2 N s 284 -7.275941 11 O s 120 -6.909863 5 C py 91 6.662272 4 C s Vector 243 Occ=0.000000D+00 E= 1.973197D+00 MO Center= -3.5D-01, 4.0D-01, 9.9D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 9.950457 7 C s 118 9.446502 5 C s 145 -9.162005 6 C s 226 -7.590585 9 C s 254 4.462196 10 N px 284 -4.222384 11 O s 253 4.016158 10 N s 92 -3.983338 4 C px 93 -3.764926 4 C py 146 3.747513 6 C px Vector 244 Occ=0.000000D+00 E= 1.996507D+00 MO Center= 4.2D-01, 2.5D-01, 1.5D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 8.104713 5 C s 226 4.978276 9 C s 334 -4.885163 13 C s 257 -4.696041 10 N s 37 3.518293 2 N s 92 -3.450008 4 C px 93 3.390776 4 C py 149 3.391375 6 C s 336 3.359706 13 C py 380 -3.193926 15 H s Vector 245 Occ=0.000000D+00 E= 1.997382D+00 MO Center= 7.2D-01, 9.7D-01, 6.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.904699 6 C s 227 -2.926353 9 C px 91 -2.849525 4 C s 334 2.489899 13 C s 226 -2.124751 9 C s 257 2.127100 10 N s 255 2.080383 10 N py 173 -1.977017 7 C px 336 -1.750631 13 C py 284 -1.699646 11 O s Vector 246 Occ=0.000000D+00 E= 2.012957D+00 MO Center= -5.0D-01, -3.8D-01, -4.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.587713 13 C s 118 -5.618657 5 C s 228 5.276561 9 C py 226 -5.188388 9 C s 229 3.897408 9 C pz 336 3.563301 13 C py 38 -3.526870 2 N px 365 2.879821 14 O s 14 -2.704984 1 O s 254 -2.589191 10 N px Vector 247 Occ=0.000000D+00 E= 2.030530D+00 MO Center= -1.5D-01, -4.7D-01, -2.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 8.245394 5 C s 334 5.580110 13 C s 226 -4.043459 9 C s 227 3.846784 9 C px 41 3.358470 2 N s 92 -3.343153 4 C px 145 -3.268091 6 C s 14 -3.035609 1 O s 172 -3.037894 7 C s 37 -2.925108 2 N s Vector 248 Occ=0.000000D+00 E= 2.060428D+00 MO Center= -2.7D-01, 1.4D+00, 4.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 9.160980 7 C s 227 -9.072088 9 C px 37 4.602435 2 N s 255 4.608328 10 N py 173 -4.516120 7 C px 334 -4.232656 13 C s 256 3.867307 10 N pz 307 -3.647044 12 O s 92 3.358268 4 C px 253 -3.313387 10 N s Vector 249 Occ=0.000000D+00 E= 2.080583D+00 MO Center= -4.4D-01, -3.9D-01, -6.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.567324 6 C s 226 6.784333 9 C s 172 -5.903273 7 C s 91 -4.865350 4 C s 228 -4.746397 9 C py 92 -3.955425 4 C px 334 -3.936150 13 C s 174 3.844356 7 C py 336 -3.409590 13 C py 10 -3.242536 1 O s Vector 250 Occ=0.000000D+00 E= 2.092954D+00 MO Center= -2.0D-01, -7.9D-01, -2.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 12.814530 7 C s 145 -10.523748 6 C s 226 -8.985115 9 C s 336 8.503318 13 C py 93 8.188270 4 C py 92 -7.430901 4 C px 118 6.803764 5 C s 174 -6.636265 7 C py 38 5.902416 2 N px 228 5.389125 9 C py Vector 251 Occ=0.000000D+00 E= 2.117546D+00 MO Center= -1.0D-01, 9.1D-01, 3.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 4.458989 13 C py 226 -4.021329 9 C s 334 -4.029237 13 C s 91 3.499904 4 C s 253 3.417617 10 N s 257 -3.223918 10 N s 254 3.174296 10 N px 93 3.003737 4 C py 307 -2.814042 12 O s 335 -2.479038 13 C px Vector 252 Occ=0.000000D+00 E= 2.144508D+00 MO Center= 3.3D-01, 5.3D-03, -4.3D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.368459 13 C s 95 4.924297 4 C s 149 -4.716147 6 C s 93 -3.019405 4 C py 226 -2.727131 9 C s 118 -2.623751 5 C s 92 2.018186 4 C px 380 1.976372 15 H s 232 1.961968 9 C py 38 -1.825614 2 N px Vector 253 Occ=0.000000D+00 E= 2.162984D+00 MO Center= 1.3D-01, -1.1D+00, -1.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 9.223141 7 C s 145 -8.164926 6 C s 37 -7.785441 2 N s 118 7.096369 5 C s 227 -5.343716 9 C px 95 -4.291974 4 C s 146 3.882536 6 C px 149 3.851991 6 C s 226 -3.846724 9 C s 120 3.790618 5 C py Vector 254 Occ=0.000000D+00 E= 2.172283D+00 MO Center= 9.7D-02, 7.5D-01, 2.9D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.411177 7 C s 334 -4.778112 13 C s 227 -4.659371 9 C px 91 4.091703 4 C s 226 -3.633685 9 C s 173 -3.227464 7 C px 37 -3.190525 2 N s 149 2.997409 6 C s 95 -2.834522 4 C s 253 2.375127 10 N s Vector 255 Occ=0.000000D+00 E= 2.185494D+00 MO Center= 1.2D-01, -1.1D+00, -5.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 9.016113 4 C px 118 -7.561888 5 C s 37 4.918559 2 N s 39 4.916997 2 N py 119 4.744648 5 C px 334 4.041139 13 C s 336 -4.002391 13 C py 172 -2.849977 7 C s 95 2.501242 4 C s 93 -2.447402 4 C py Vector 256 Occ=0.000000D+00 E= 2.196166D+00 MO Center= -1.9D-02, 1.5D+00, 4.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.281518 9 C s 253 -8.953310 10 N s 334 -8.446081 13 C s 227 -5.211239 9 C px 145 4.338118 6 C s 174 3.271241 7 C py 280 3.272290 11 O s 229 -2.862747 9 C pz 255 2.630877 10 N py 118 -2.567267 5 C s Vector 257 Occ=0.000000D+00 E= 2.254045D+00 MO Center= -4.7D-01, -5.5D-01, -5.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.641996 4 C s 336 4.946244 13 C py 37 -4.910000 2 N s 172 -3.599298 7 C s 149 3.442267 6 C s 95 -3.293507 4 C s 380 -3.088979 15 H s 390 2.390282 16 H s 131 -2.325735 5 C d -2 227 2.237685 9 C px Vector 258 Occ=0.000000D+00 E= 2.269884D+00 MO Center= -8.4D-01, -1.9D+00, -6.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 4.035293 9 C s 91 -2.757803 4 C s 253 -2.243207 10 N s 334 -1.927959 13 C s 149 1.814341 6 C s 336 -1.724939 13 C py 95 -1.583662 4 C s 118 1.435307 5 C s 37 1.346232 2 N s 280 1.042040 11 O s Vector 259 Occ=0.000000D+00 E= 2.311776D+00 MO Center= -3.4D-02, 5.0D-01, 2.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.039168 4 C s 149 -4.916494 6 C s 95 4.600709 4 C s 334 -4.098698 13 C s 172 -3.916212 7 C s 336 3.894236 13 C py 253 3.869978 10 N s 228 -3.658930 9 C py 145 3.611717 6 C s 174 3.057947 7 C py Vector 260 Occ=0.000000D+00 E= 2.343083D+00 MO Center= -4.7D-01, 1.1D+00, -2.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 1.850865 13 C py 227 -1.682699 9 C px 363 -1.609936 14 O py 172 1.583782 7 C s 365 1.525311 14 O s 340 -1.420168 13 C py 118 1.377962 5 C s 258 -1.342696 10 N px 145 -1.308595 6 C s 226 -1.267160 9 C s Vector 261 Occ=0.000000D+00 E= 2.379278D+00 MO Center= -3.5D-01, 1.1D-01, -4.5D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.263934 7 C s 145 -4.742626 6 C s 149 4.150605 6 C s 228 3.560917 9 C py 95 -3.492106 4 C s 253 -3.491284 10 N s 334 3.325271 13 C s 227 -3.258297 9 C px 118 2.665730 5 C s 174 -2.264598 7 C py Vector 262 Occ=0.000000D+00 E= 2.413254D+00 MO Center= -8.9D-01, -2.1D-01, -2.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.487951 13 C s 361 -2.704503 14 O s 227 -2.079538 9 C px 91 -1.962576 4 C s 172 1.957694 7 C s 337 -1.907788 13 C pz 118 1.849401 5 C s 226 -1.793407 9 C s 173 -1.759566 7 C px 149 1.735642 6 C s Vector 263 Occ=0.000000D+00 E= 2.445023D+00 MO Center= 7.9D-01, 6.0D-01, 2.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.726869 13 C s 199 9.166623 8 O s 226 -7.392760 9 C s 91 -6.263010 4 C s 400 -6.242446 17 H s 118 5.109670 5 C s 390 -4.407228 16 H s 228 3.825522 9 C py 380 3.467895 15 H s 162 3.231649 6 C d 2 Vector 264 Occ=0.000000D+00 E= 2.487423D+00 MO Center= -4.0D-01, 4.8D-01, -8.4D-03, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.768691 6 C s 172 2.338465 7 C s 95 -2.297969 4 C s 178 1.489788 7 C py 232 -1.415495 9 C py 400 -1.333898 17 H s 226 -1.320937 9 C s 203 -1.100527 8 O s 337 -1.074087 13 C pz 231 -1.057239 9 C px Vector 265 Occ=0.000000D+00 E= 2.517095D+00 MO Center= -1.5D-01, 2.4D-01, -7.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 361 7.264486 14 O s 172 -5.464857 7 C s 149 -5.150383 6 C s 199 4.892177 8 O s 337 4.268934 13 C pz 420 -4.211935 19 H s 95 4.176437 4 C s 178 -2.850860 7 C py 364 2.822241 14 O pz 227 2.796066 9 C px Vector 266 Occ=0.000000D+00 E= 2.546272D+00 MO Center= 1.4D+00, 1.3D+00, 7.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.887408 7 C s 199 -5.778361 8 O s 203 -5.067727 8 O s 95 -4.556182 4 C s 149 4.188332 6 C s 178 3.523826 7 C py 174 3.324686 7 C py 361 3.288569 14 O s 173 3.035133 7 C px 201 2.904126 8 O py Vector 267 Occ=0.000000D+00 E= 2.560209D+00 MO Center= -3.9D-01, 4.3D-01, -8.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -7.854744 6 C s 95 7.747730 4 C s 226 6.471230 9 C s 336 -6.254416 13 C py 420 5.987599 19 H s 172 -5.008813 7 C s 92 3.978179 4 C px 253 -3.815032 10 N s 199 3.778285 8 O s 231 3.727195 9 C px Vector 268 Occ=0.000000D+00 E= 2.592642D+00 MO Center= 5.6D-01, 8.5D-01, 2.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.104854 7 C s 91 -6.990226 4 C s 334 5.948174 13 C s 226 -5.882393 9 C s 199 -4.359510 8 O s 400 4.260256 17 H s 420 3.182546 19 H s 361 -2.699208 14 O s 390 -2.644288 16 H s 145 -2.556471 6 C s Vector 269 Occ=0.000000D+00 E= 2.632745D+00 MO Center= 1.6D+00, 1.1D+00, 7.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.641620 7 C s 95 -3.863214 4 C s 390 -3.575341 16 H s 149 3.518036 6 C s 189 3.258507 7 C d 2 162 3.065046 6 C d 2 226 -2.982515 9 C s 200 -2.892897 8 O px 380 2.543143 15 H s 147 -2.373022 6 C py Vector 270 Occ=0.000000D+00 E= 2.701711D+00 MO Center= -6.0D-01, -1.3D+00, -3.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.566274 2 N s 10 -5.299943 1 O s 91 -5.268091 4 C s 334 4.908470 13 C s 118 4.612137 5 C s 253 4.215218 10 N s 280 -3.313570 11 O s 12 -3.082275 1 O py 39 -2.702251 2 N py 119 -2.332424 5 C px Vector 271 Occ=0.000000D+00 E= 2.718439D+00 MO Center= -2.1D-01, 8.9D-01, 6.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 -5.882236 12 O s 253 5.629959 10 N s 10 3.180606 1 O s 173 -2.941490 7 C px 255 2.827352 10 N py 257 -2.792200 10 N s 309 2.537269 12 O py 38 -2.511861 2 N px 227 -2.443379 9 C px 118 -2.399809 5 C s Vector 272 Occ=0.000000D+00 E= 2.723016D+00 MO Center= -1.5D+00, -5.3D-01, -3.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 7.576936 2 N s 149 6.138591 6 C s 64 -5.712645 3 O s 253 -5.687537 10 N s 95 -5.611198 4 C s 280 4.960976 11 O s 336 -4.485239 13 C py 65 -3.661480 3 O px 340 -3.142824 13 C py 91 -3.059083 4 C s Vector 273 Occ=0.000000D+00 E= 2.747477D+00 MO Center= -9.8D-01, 1.0D+00, 2.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.717031 4 C s 149 -9.124937 6 C s 172 -5.971074 7 C s 280 -5.910612 11 O s 254 -5.337049 10 N px 307 5.038210 12 O s 334 4.902212 13 C s 118 -4.837535 5 C s 227 4.602785 9 C px 256 -4.058339 10 N pz Vector 274 Occ=0.000000D+00 E= 2.782166D+00 MO Center= -3.1D-01, -1.1D+00, -2.2D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.568087 4 C s 149 -7.582539 6 C s 38 -5.446220 2 N px 10 4.717938 1 O s 64 -4.453149 3 O s 39 4.371793 2 N py 14 3.538490 1 O s 92 3.395886 4 C px 231 3.110497 9 C px 178 -2.946162 7 C py Vector 275 Occ=0.000000D+00 E= 2.822310D+00 MO Center= 1.7D-01, 2.7D-01, 2.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.225447 13 C s 95 -6.413739 4 C s 149 5.642629 6 C s 92 4.519679 4 C px 226 -4.454285 9 C s 39 3.382745 2 N py 91 -3.364822 4 C s 93 -3.375615 4 C py 10 3.221326 1 O s 38 -3.227613 2 N px Vector 276 Occ=0.000000D+00 E= 2.850029D+00 MO Center= -3.7D-02, 8.4D-02, 2.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.035776 10 N s 41 4.499784 2 N s 149 -4.421082 6 C s 334 3.581176 13 C s 226 -2.658352 9 C s 95 2.629134 4 C s 390 -2.086055 16 H s 91 -2.056105 4 C s 14 -2.031678 1 O s 336 2.004659 13 C py Vector 277 Occ=0.000000D+00 E= 2.866446D+00 MO Center= -6.0D-01, -5.8D-01, -1.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.678809 2 N s 257 -6.100226 10 N s 95 4.110757 4 C s 91 -3.902189 4 C s 149 -3.883842 6 C s 68 -3.821037 3 O s 336 -3.249092 13 C py 284 2.780881 11 O s 340 2.550061 13 C py 97 2.515028 4 C py Vector 278 Occ=0.000000D+00 E= 2.928528D+00 MO Center= 1.6D+00, -3.2D-01, 4.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.241421 1 O s 380 -3.185475 15 H s 41 -3.161157 2 N s 334 -2.832290 13 C s 91 2.132498 4 C s 145 2.127803 6 C s 257 -2.050630 10 N s 390 -2.057861 16 H s 172 -2.028090 7 C s 120 -1.737034 5 C py Vector 279 Occ=0.000000D+00 E= 2.932135D+00 MO Center= 9.1D-01, -4.7D-01, 5.1D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.751446 10 N s 41 2.801920 2 N s 95 -2.738145 4 C s 334 -2.284827 13 C s 284 -1.929025 11 O s 149 1.866432 6 C s 361 1.656516 14 O s 68 -1.471871 3 O s 335 -1.375902 13 C px 226 -1.327020 9 C s Vector 280 Occ=0.000000D+00 E= 3.008229D+00 MO Center= 1.1D+00, 2.6D-01, 3.8D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.316825 9 C s 149 3.181299 6 C s 95 -2.724637 4 C s 257 -2.447279 10 N s 172 -2.394171 7 C s 91 1.966111 4 C s 231 -1.694200 9 C px 284 1.344842 11 O s 118 -1.333651 5 C s 253 -1.336873 10 N s Vector 281 Occ=0.000000D+00 E= 3.010144D+00 MO Center= 7.1D-01, 1.4D-01, -2.1D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.203697 4 C s 149 -6.080958 6 C s 226 -4.314973 9 C s 340 4.202554 13 C py 334 3.103648 13 C s 173 -2.868027 7 C px 14 2.768857 1 O s 257 2.524603 10 N s 41 -2.438107 2 N s 253 2.429193 10 N s Vector 282 Occ=0.000000D+00 E= 3.029697D+00 MO Center= 7.1D-01, 1.3D-02, -9.9D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.925876 7 C s 334 -5.016067 13 C s 226 -4.137896 9 C s 118 3.532140 5 C s 227 -2.659892 9 C px 92 -2.554291 4 C px 173 -2.467160 7 C px 146 2.278195 6 C px 340 -2.276102 13 C py 93 2.249751 4 C py Vector 283 Occ=0.000000D+00 E= 3.043104D+00 MO Center= 4.7D-01, 4.2D-02, -1.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.423501 13 C s 145 -5.144578 6 C s 91 -4.924123 4 C s 93 -4.062222 4 C py 120 3.166860 5 C py 118 2.587444 5 C s 227 2.028449 9 C px 336 -1.998276 13 C py 174 -1.959157 7 C py 172 -1.862158 7 C s Vector 284 Occ=0.000000D+00 E= 3.124691D+00 MO Center= 1.4D-01, -2.6D-02, 4.8D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.872990 6 C s 95 2.855142 4 C s 227 1.724179 9 C px 361 1.443945 14 O s 254 -1.166359 10 N px 256 -1.162079 10 N pz 336 1.060369 13 C py 90 -1.044199 4 C pz 231 1.042907 9 C px 225 1.007586 9 C pz Vector 285 Occ=0.000000D+00 E= 3.197259D+00 MO Center= 1.0D+00, -3.6D-01, 1.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.172153 7 C s 334 -3.532271 13 C s 340 2.491538 13 C py 199 -2.463290 8 O s 146 2.438978 6 C px 119 -2.309398 5 C px 232 -2.084706 9 C py 253 2.010173 10 N s 91 -1.870868 4 C s 42 -1.800921 2 N px Vector 286 Occ=0.000000D+00 E= 3.212912D+00 MO Center= 1.4D+00, -6.6D-01, 1.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.665523 6 C s 91 4.427802 4 C s 120 -4.286549 5 C py 118 -4.098435 5 C s 146 -3.963015 6 C px 257 2.385575 10 N s 336 2.316133 13 C py 172 -2.268804 7 C s 93 2.175104 4 C py 104 1.864302 4 C d -2 Vector 287 Occ=0.000000D+00 E= 3.242436D+00 MO Center= 9.7D-01, -1.9D-01, 2.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.013409 4 C s 118 -1.985985 5 C s 257 1.762601 10 N s 145 1.752208 6 C s 334 -1.751680 13 C s 120 -1.548652 5 C py 93 1.445707 4 C py 336 1.391922 13 C py 361 1.301992 14 O s 337 1.271174 13 C pz Vector 288 Occ=0.000000D+00 E= 3.295725D+00 MO Center= 3.6D-01, 8.8D-02, 4.2D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.236949 13 C s 226 -5.060338 9 C s 172 3.949456 7 C s 410 -2.811106 18 H s 228 2.760513 9 C py 149 2.608704 6 C s 95 -2.311047 4 C s 336 2.304618 13 C py 146 2.176234 6 C px 174 -2.028167 7 C py Vector 289 Occ=0.000000D+00 E= 3.355533D+00 MO Center= 5.2D-01, -3.5D-01, 9.4D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.151850 13 C s 410 -2.903911 18 H s 145 -2.442223 6 C s 335 -2.365925 13 C px 226 -2.186402 9 C s 172 2.121940 7 C s 37 -1.262392 2 N s 380 1.234226 15 H s 174 -0.998674 7 C py 91 0.972679 4 C s Vector 290 Occ=0.000000D+00 E= 3.385053D+00 MO Center= 1.1D+00, -4.3D-01, 1.9D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 3.161910 5 C s 410 -2.659868 18 H s 91 -2.011728 4 C s 146 1.952860 6 C px 335 -1.938476 13 C px 226 -1.898765 9 C s 145 -1.887052 6 C s 172 1.649109 7 C s 120 1.391098 5 C py 334 1.397314 13 C s Vector 291 Occ=0.000000D+00 E= 3.399103D+00 MO Center= 4.1D-01, -4.6D-01, 2.8D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.017824 13 C s 336 4.751636 13 C py 145 -4.087187 6 C s 174 -3.460002 7 C py 410 -3.446971 18 H s 228 3.415140 9 C py 227 3.302074 9 C px 226 -3.202158 9 C s 229 2.891845 9 C pz 337 2.427492 13 C pz Vector 292 Occ=0.000000D+00 E= 3.429293D+00 MO Center= 6.4D-01, -1.1D-01, 1.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.250143 4 C s 226 -2.610899 9 C s 37 -2.501049 2 N s 253 2.234232 10 N s 97 -1.092711 4 C py 340 1.065360 13 C py 185 -1.040324 7 C d -2 131 -1.019529 5 C d -2 332 1.014435 13 C py 89 -0.988199 4 C py Vector 293 Occ=0.000000D+00 E= 3.437552D+00 MO Center= 7.7D-01, -2.9D-01, 1.8D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 5.238249 13 C s 149 -3.709035 6 C s 95 3.526362 4 C s 226 -3.473869 9 C s 145 -3.134453 6 C s 93 -2.175945 4 C py 91 -1.924902 4 C s 232 1.901803 9 C py 178 -1.696186 7 C py 162 1.450861 6 C d 2 Vector 294 Occ=0.000000D+00 E= 3.459486D+00 MO Center= 8.5D-01, -2.2D-01, 1.6D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -4.384577 5 C s 91 4.244804 4 C s 92 2.554070 4 C px 119 2.108142 5 C px 390 1.680312 16 H s 146 -1.572463 6 C px 172 -1.576823 7 C s 95 1.404824 4 C s 174 1.184515 7 C py 185 1.130904 7 C d -2 Vector 295 Occ=0.000000D+00 E= 3.486493D+00 MO Center= 1.2D+00, -8.3D-01, 9.3D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -4.076102 9 C s 118 3.952046 5 C s 145 3.611582 6 C s 93 3.132755 4 C py 334 -2.924388 13 C s 173 -2.757580 7 C px 336 2.627844 13 C py 92 -2.106695 4 C px 380 -2.078539 15 H s 150 1.748096 6 C px Vector 296 Occ=0.000000D+00 E= 3.500848D+00 MO Center= 7.3D-01, -4.1D-01, 1.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.271737 5 C s 92 -3.117475 4 C px 93 2.766606 4 C py 336 2.758268 13 C py 41 1.753356 2 N s 410 -1.720044 18 H s 39 -1.679145 2 N py 37 -1.659677 2 N s 119 -1.638804 5 C px 14 -1.531300 1 O s Vector 297 Occ=0.000000D+00 E= 3.521671D+00 MO Center= 5.1D-01, -2.7D-02, 1.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.616422 4 C s 149 -3.357081 6 C s 91 -3.174353 4 C s 227 2.956277 9 C px 173 2.687633 7 C px 334 2.667577 13 C s 253 2.047574 10 N s 337 2.056515 13 C pz 172 -1.839458 7 C s 231 1.752620 9 C px Vector 298 Occ=0.000000D+00 E= 3.545859D+00 MO Center= 5.2D-01, -3.0D-01, 3.8D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.407260 5 C s 337 2.360409 13 C pz 199 1.854974 8 O s 145 -1.835567 6 C s 162 1.812844 6 C d 2 91 -1.755710 4 C s 334 1.730876 13 C s 131 1.681114 5 C d -2 226 -1.667717 9 C s 104 1.626802 4 C d -2 Vector 299 Occ=0.000000D+00 E= 3.562475D+00 MO Center= 6.1D-01, -1.4D-01, 1.5D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.016885 4 C s 118 -4.999689 5 C s 172 -3.914817 7 C s 334 3.518268 13 C s 119 2.803905 5 C px 95 -2.364162 4 C s 146 -2.244459 6 C px 149 2.187372 6 C s 92 2.164982 4 C px 410 -1.887070 18 H s Vector 300 Occ=0.000000D+00 E= 3.593292D+00 MO Center= 9.6D-01, -1.1D-01, 2.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.354994 6 C s 172 -3.734625 7 C s 199 3.028447 8 O s 173 -2.524766 7 C px 226 -2.322796 9 C s 253 2.139933 10 N s 41 1.733248 2 N s 124 -1.713782 5 C py 410 1.690159 18 H s 390 -1.621243 16 H s Vector 301 Occ=0.000000D+00 E= 3.613385D+00 MO Center= 1.0D+00, -1.0D-01, 2.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.482691 6 C s 95 4.357273 4 C s 228 -2.953836 9 C py 41 -2.738781 2 N s 174 2.690427 7 C py 172 -2.534060 7 C s 257 2.305447 10 N s 203 -1.718053 8 O s 334 -1.696498 13 C s 226 1.687855 9 C s Vector 302 Occ=0.000000D+00 E= 3.646079D+00 MO Center= 9.1D-01, -3.0D-02, 2.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.223642 6 C s 149 -3.968861 6 C s 95 3.737525 4 C s 172 -2.938052 7 C s 146 -2.671597 6 C px 174 1.787513 7 C py 178 -1.553473 7 C py 227 -1.493922 9 C px 123 1.461927 5 C px 177 1.427263 7 C px Vector 303 Occ=0.000000D+00 E= 3.683528D+00 MO Center= 8.7D-01, -4.1D-01, 8.8D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.487315 4 C s 118 -2.203563 5 C s 95 -2.100873 4 C s 149 1.940538 6 C s 336 1.718498 13 C py 227 1.310329 9 C px 335 -1.267240 13 C px 172 -1.180292 7 C s 410 -1.072193 18 H s 37 -0.977614 2 N s Vector 304 Occ=0.000000D+00 E= 3.690704D+00 MO Center= 3.1D-01, -7.7D-02, -8.7D-03, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.113677 6 C s 95 -3.828429 4 C s 91 3.626289 4 C s 227 -3.474402 9 C px 253 -3.063646 10 N s 37 -2.465768 2 N s 226 2.219548 9 C s 337 -2.201830 13 C pz 365 -2.176894 14 O s 231 -2.041952 9 C px Vector 305 Occ=0.000000D+00 E= 3.695179D+00 MO Center= 1.2D+00, -1.4D-01, 2.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 2.901441 4 C px 226 2.851985 9 C s 145 -2.619515 6 C s 336 -2.387904 13 C py 149 2.355921 6 C s 91 2.082877 4 C s 95 -1.926633 4 C s 120 1.748734 5 C py 228 -1.696822 9 C py 93 -1.624248 4 C py Vector 306 Occ=0.000000D+00 E= 3.720666D+00 MO Center= 8.4D-01, -3.6D-01, 1.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -7.969295 6 C s 118 7.283125 5 C s 226 4.006575 9 C s 149 2.942148 6 C s 120 2.755156 5 C py 95 -2.436928 4 C s 146 2.353288 6 C px 91 -2.053170 4 C s 410 -1.672018 18 H s 257 -1.579349 10 N s Vector 307 Occ=0.000000D+00 E= 3.755239D+00 MO Center= 6.1D-01, -4.2D-01, 7.3D-03, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.417151 5 C s 95 4.864898 4 C s 91 -4.639107 4 C s 149 -4.211819 6 C s 41 -2.422115 2 N s 334 2.390351 13 C s 226 -2.126216 9 C s 340 2.120501 13 C py 93 -2.004271 4 C py 337 1.841003 13 C pz Vector 308 Occ=0.000000D+00 E= 3.760946D+00 MO Center= 7.2D-01, -1.9D-01, 1.5D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 6.216263 6 C s 118 -3.624495 5 C s 172 -2.667226 7 C s 146 -2.011218 6 C px 174 1.866662 7 C py 41 1.722906 2 N s 120 -1.670934 5 C py 149 -1.537660 6 C s 257 1.390527 10 N s 91 -1.252641 4 C s Vector 309 Occ=0.000000D+00 E= 3.767973D+00 MO Center= 2.4D-02, 3.3D-02, -1.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 4.034695 13 C py 93 3.460284 4 C py 172 -2.962864 7 C s 227 2.924381 9 C px 91 2.708420 4 C s 92 -2.414682 4 C px 229 2.136120 9 C pz 226 -1.967613 9 C s 228 1.945997 9 C py 120 -1.794796 5 C py Vector 310 Occ=0.000000D+00 E= 3.786170D+00 MO Center= 3.0D-01, -2.7D-01, -1.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.854247 13 C s 226 -5.089524 9 C s 337 3.879343 13 C pz 149 -3.606804 6 C s 410 -3.597950 18 H s 95 3.217778 4 C s 361 2.662124 14 O s 91 -2.223498 4 C s 333 1.910723 13 C pz 231 1.520575 9 C px Vector 311 Occ=0.000000D+00 E= 3.807195D+00 MO Center= 5.2D-01, 2.0D-02, 2.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.587805 5 C s 172 -6.528269 7 C s 92 -5.705630 4 C px 336 4.915674 13 C py 227 3.855319 9 C px 119 -2.947545 5 C px 145 2.240166 6 C s 93 1.914569 4 C py 229 1.875105 9 C pz 253 1.777580 10 N s Vector 312 Occ=0.000000D+00 E= 3.831001D+00 MO Center= 6.7D-01, -6.7D-01, -2.0D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.614504 4 C s 172 2.499896 7 C s 118 -2.452408 5 C s 334 -2.032564 13 C s 174 -1.757278 7 C py 147 -1.586672 6 C py 410 1.585583 18 H s 149 -1.560500 6 C s 120 -1.515700 5 C py 95 1.237302 4 C s Vector 313 Occ=0.000000D+00 E= 3.834298D+00 MO Center= 3.2D-01, -1.6D-01, 6.2D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.533682 4 C s 336 2.874249 13 C py 334 -2.777161 13 C s 227 2.455365 9 C px 172 -2.438265 7 C s 93 2.184840 4 C py 41 -1.503452 2 N s 410 1.416982 18 H s 175 1.156741 7 C pz 332 1.086107 13 C py Vector 314 Occ=0.000000D+00 E= 3.856436D+00 MO Center= 7.2D-01, -4.2D-01, 5.6D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -6.986561 9 C s 91 6.787585 4 C s 172 4.414144 7 C s 119 3.216983 5 C px 41 -2.675239 2 N s 227 -2.680245 9 C px 145 -2.590611 6 C s 173 -2.429155 7 C px 92 1.959756 4 C px 118 -1.954045 5 C s Vector 315 Occ=0.000000D+00 E= 3.868361D+00 MO Center= 5.4D-01, 4.0D-01, 2.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.161662 7 C s 226 -7.079466 9 C s 145 -6.198353 6 C s 334 5.712519 13 C s 118 4.717550 5 C s 174 -3.785303 7 C py 228 2.942888 9 C py 91 -2.469090 4 C s 146 2.438688 6 C px 410 -2.448513 18 H s Vector 316 Occ=0.000000D+00 E= 3.919943D+00 MO Center= 1.3D+00, 2.3D-01, 4.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 2.462477 7 C s 91 2.368916 4 C s 334 -1.845905 13 C s 226 -1.816506 9 C s 227 -1.432940 9 C px 118 -1.312079 5 C s 173 -1.240583 7 C px 149 1.197446 6 C s 95 -1.078481 4 C s 120 -0.934616 5 C py Vector 317 Occ=0.000000D+00 E= 3.931159D+00 MO Center= 8.2D-01, -9.4D-03, 1.9D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -6.178268 6 C s 226 -6.170725 9 C s 334 6.098118 13 C s 172 5.901084 7 C s 118 5.703056 5 C s 91 -3.501030 4 C s 174 -3.248349 7 C py 228 2.920025 9 C py 146 2.811777 6 C px 390 -2.744422 16 H s Vector 318 Occ=0.000000D+00 E= 3.964183D+00 MO Center= 8.4D-01, 6.3D-01, 4.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.283027 13 C s 95 3.446435 4 C s 149 -3.032561 6 C s 91 -1.998439 4 C s 172 -1.743187 7 C s 231 1.636399 9 C px 173 1.623468 7 C px 199 -1.570347 8 O s 118 1.540751 5 C s 150 1.393964 6 C px Vector 319 Occ=0.000000D+00 E= 3.982023D+00 MO Center= 2.4D-01, -4.8D-01, -4.7D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.282349 6 C s 95 3.207955 4 C s 334 2.299126 13 C s 172 2.090060 7 C s 91 -1.783583 4 C s 335 1.756957 13 C px 145 -1.633169 6 C s 108 1.500247 4 C d 2 231 1.186116 9 C px 118 1.167009 5 C s Vector 320 Occ=0.000000D+00 E= 4.012275D+00 MO Center= -2.9D-01, -6.9D-01, -3.1D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.857971 6 C s 95 2.744694 4 C s 227 2.080211 9 C px 91 1.835950 4 C s 334 1.844235 13 C s 336 1.831283 13 C py 173 1.737330 7 C px 226 -1.464168 9 C s 253 1.376336 10 N s 41 -1.281272 2 N s Vector 321 Occ=0.000000D+00 E= 4.013447D+00 MO Center= 1.1D-01, 6.1D-01, 2.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -4.002703 9 C s 95 3.755890 4 C s 149 -3.760287 6 C s 172 3.744027 7 C s 118 2.836090 5 C s 145 -2.148843 6 C s 119 -2.101115 5 C px 91 -1.988936 4 C s 41 -1.885677 2 N s 232 1.853939 9 C py Vector 322 Occ=0.000000D+00 E= 4.035457D+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 ----- ------------ --------------- ----- ------------ --------------- 149 -4.171281 6 C s 95 4.144538 4 C s 226 3.711750 9 C s 334 -3.338495 13 C s 162 3.075918 6 C d 2 232 2.889780 9 C py 380 2.359282 15 H s 91 2.310542 4 C s 135 2.255587 5 C d 2 145 2.134762 6 C s Vector 323 Occ=0.000000D+00 E= 4.082603D+00 MO Center= -4.8D-01, 2.4D-01, -8.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.250173 13 C s 227 2.454551 9 C px 91 2.378581 4 C s 226 -1.986122 9 C s 149 1.897600 6 C s 95 -1.774418 4 C s 253 1.721459 10 N s 229 1.680915 9 C pz 119 1.545930 5 C px 172 -1.485659 7 C s Vector 324 Occ=0.000000D+00 E= 4.086362D+00 MO Center= 5.6D-01, 2.5D-01, 1.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.670293 13 C s 118 -3.270240 5 C s 227 3.089078 9 C px 173 2.890850 7 C px 147 -2.551459 6 C py 149 -2.452885 6 C s 95 2.439702 4 C s 203 -2.066595 8 O s 239 -1.841988 9 C d -2 340 1.785684 13 C py Vector 325 Occ=0.000000D+00 E= 4.102410D+00 MO Center= 1.5D+00, -3.4D-01, 1.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 2.582552 6 C s 226 2.164983 9 C s 118 -1.796610 5 C s 172 -1.785092 7 C s 173 1.370650 7 C px 147 -1.213580 6 C py 390 -1.172464 16 H s 380 -1.151539 15 H s 149 -1.016407 6 C s 257 0.987685 10 N s Vector 326 Occ=0.000000D+00 E= 4.111708D+00 MO Center= 1.6D+00, -4.6D-01, 2.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 -2.649245 7 C s 145 2.408463 6 C s 118 -1.619318 5 C s 41 -1.581363 2 N s 92 1.568032 4 C px 334 1.486980 13 C s 380 -1.488231 15 H s 93 -1.141855 4 C py 91 1.085357 4 C s 226 1.069456 9 C s Vector 327 Occ=0.000000D+00 E= 4.126734D+00 MO Center= 2.6D-01, 2.2D-01, -9.3D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.892910 6 C s 95 -5.320570 4 C s 334 3.763995 13 C s 227 1.961419 9 C px 340 -1.866619 13 C py 178 1.772384 7 C py 231 -1.697419 9 C px 93 -1.676177 4 C py 390 1.654418 16 H s 92 1.622845 4 C px Vector 328 Occ=0.000000D+00 E= 4.155397D+00 MO Center= 1.6D+00, -1.5D+00, 3.4D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.360037 6 C s 95 -2.127097 4 C s 334 1.175381 13 C s 177 -1.105864 7 C px 253 -1.111124 10 N s 227 -1.008248 9 C px 93 -0.898855 4 C py 385 -0.879991 15 H pz 97 -0.863448 4 C py 145 0.851657 6 C s Vector 329 Occ=0.000000D+00 E= 4.168556D+00 MO Center= 8.1D-01, -5.0D-01, 8.5D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.465852 6 C s 95 -2.422542 4 C s 257 -2.258480 10 N s 173 -1.802191 7 C px 227 -1.759173 9 C px 253 -1.686895 10 N s 118 -1.651342 5 C s 177 -1.628198 7 C px 226 1.621976 9 C s 91 1.545042 4 C s Vector 330 Occ=0.000000D+00 E= 4.204133D+00 MO Center= 1.2D+00, 4.5D-01, 4.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 -3.809318 7 C s 91 3.630582 4 C s 226 2.955582 9 C s 334 -2.848221 13 C s 95 -2.646060 4 C s 228 -2.618768 9 C py 257 2.535503 10 N s 37 -2.444477 2 N s 149 2.281460 6 C s 118 -1.877138 5 C s Vector 331 Occ=0.000000D+00 E= 4.242924D+00 MO Center= -2.9D-01, 2.5D-01, -4.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.918852 4 C s 118 -3.168241 5 C s 334 -3.085362 13 C s 149 2.634192 6 C s 95 -2.414095 4 C s 253 2.346763 10 N s 228 -1.926523 9 C py 37 -1.669143 2 N s 145 1.641300 6 C s 172 1.616428 7 C s Vector 332 Occ=0.000000D+00 E= 4.277856D+00 MO Center= 4.0D-01, -1.4D-01, 9.6D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 2.974147 6 C s 91 2.296966 4 C s 334 -2.165551 13 C s 335 -1.978074 13 C px 41 -1.768089 2 N s 172 -1.552106 7 C s 337 -1.505090 13 C pz 93 1.459766 4 C py 37 1.329479 2 N s 174 1.309460 7 C py Vector 333 Occ=0.000000D+00 E= 4.299853D+00 MO Center= 4.7D-01, 3.9D-01, -8.9D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.012546 7 C s 226 -6.346909 9 C s 91 -3.071721 4 C s 380 2.423220 15 H s 334 2.404603 13 C s 335 2.294570 13 C px 41 2.267755 2 N s 145 -2.084137 6 C s 199 -1.931825 8 O s 253 1.729418 10 N s Vector 334 Occ=0.000000D+00 E= 4.354079D+00 MO Center= 1.3D+00, 7.8D-01, 5.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.452569 6 C s 95 4.259399 4 C s 145 -3.711359 6 C s 118 2.217318 5 C s 150 2.100738 6 C px 178 -2.056977 7 C py 401 -2.010527 17 H s 203 1.962654 8 O s 231 1.765983 9 C px 162 -1.681286 6 C d 2 Vector 335 Occ=0.000000D+00 E= 4.365243D+00 MO Center= 1.4D-01, -6.4D-01, -1.9D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.154967 6 C s 118 -6.500747 5 C s 172 -5.747547 7 C s 334 -5.543841 13 C s 226 5.238134 9 C s 91 4.388094 4 C s 174 2.758267 7 C py 146 -2.524527 6 C px 228 -2.483940 9 C py 120 -2.434537 5 C py Vector 336 Occ=0.000000D+00 E= 4.392189D+00 MO Center= 5.9D-01, 3.1D-01, 2.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.548082 6 C s 95 4.519543 4 C s 149 -4.197629 6 C s 118 -3.758136 5 C s 390 -3.036384 16 H s 162 2.794068 6 C d 2 91 2.382124 4 C s 185 -2.075973 7 C d -2 120 -2.001343 5 C py 93 1.935267 4 C py Vector 337 Occ=0.000000D+00 E= 4.418382D+00 MO Center= -7.6D-01, 6.6D-01, -9.8D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.403597 6 C s 95 5.160494 4 C s 226 4.530963 9 C s 118 -4.507974 5 C s 91 2.732319 4 C s 173 2.480847 7 C px 172 -2.283446 7 C s 334 -2.211074 13 C s 421 -1.892305 19 H s 177 1.881604 7 C px Vector 338 Occ=0.000000D+00 E= 4.428419D+00 MO Center= 8.2D-01, -7.2D-01, -1.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.382248 7 C s 118 4.542495 5 C s 119 -3.701283 5 C px 92 -3.270741 4 C px 145 -3.173155 6 C s 147 -2.779511 6 C py 91 -2.720630 4 C s 226 -2.202589 9 C s 336 2.189813 13 C py 93 1.668582 4 C py Vector 339 Occ=0.000000D+00 E= 4.452584D+00 MO Center= 9.7D-01, -1.4D-01, -8.2D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.309170 4 C s 173 -5.199887 7 C px 226 -4.736206 9 C s 147 4.678228 6 C py 119 3.702679 5 C px 145 3.221271 6 C s 174 2.984511 7 C py 227 -2.860326 9 C px 118 -2.288852 5 C s 92 2.216996 4 C px Vector 340 Occ=0.000000D+00 E= 4.501634D+00 MO Center= -8.7D-01, -1.0D-01, 2.9D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 7.720338 13 C py 91 6.717463 4 C s 93 4.809597 4 C py 95 -4.085897 4 C s 227 3.700282 9 C px 149 3.476129 6 C s 335 -3.208648 13 C px 120 -2.318943 5 C py 172 -2.229020 7 C s 92 -2.178533 4 C px Vector 341 Occ=0.000000D+00 E= 4.538164D+00 MO Center= 9.5D-01, 2.4D-01, 3.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.691771 5 C s 145 -4.633327 6 C s 173 -4.510830 7 C px 226 -4.127352 9 C s 147 4.071476 6 C py 172 3.715454 7 C s 227 -3.607494 9 C px 119 2.734328 5 C px 120 2.664119 5 C py 174 2.367503 7 C py Vector 342 Occ=0.000000D+00 E= 4.624942D+00 MO Center= -5.3D-02, -2.3D-01, 1.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 2.975072 4 C px 336 -2.498656 13 C py 173 -2.414320 7 C px 119 2.393706 5 C px 177 -1.834542 7 C px 227 -1.792930 9 C px 258 -1.797312 10 N px 93 -1.740756 4 C py 147 1.600231 6 C py 311 1.580810 12 O s Vector 343 Occ=0.000000D+00 E= 4.657415D+00 MO Center= -1.6D-01, 8.3D-02, 1.7D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.462842 13 C s 145 -2.620335 6 C s 119 2.332938 5 C px 95 -2.298959 4 C s 149 2.232574 6 C s 284 2.210351 11 O s 185 -1.986892 7 C d -2 14 -1.900134 1 O s 227 1.801748 9 C px 93 -1.718764 4 C py Vector 344 Occ=0.000000D+00 E= 4.697975D+00 MO Center= -4.2D-02, -3.6D-01, -3.6D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.429440 6 C s 149 -2.100021 6 C s 95 2.074682 4 C s 336 1.926629 13 C py 231 1.916454 9 C px 390 -1.865614 16 H s 14 1.563807 1 O s 42 -1.556481 2 N px 150 1.427112 6 C px 334 -1.397014 13 C s Vector 345 Occ=0.000000D+00 E= 4.761622D+00 MO Center= 7.3D-01, -8.6D-01, 7.9D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.794156 5 C s 95 5.003325 4 C s 149 -4.998129 6 C s 145 -4.245163 6 C s 91 -4.198313 4 C s 380 -3.723291 15 H s 131 -2.514751 5 C d -2 174 -2.241917 7 C py 178 -2.059370 7 C py 162 -1.942486 6 C d 2 Vector 346 Occ=0.000000D+00 E= 4.898750D+00 MO Center= 3.1D-01, 8.1D-01, 4.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 6.193272 9 C s 253 -4.115462 10 N s 145 -3.017599 6 C s 150 -2.172827 6 C px 334 -2.092632 13 C s 390 2.067234 16 H s 91 1.961641 4 C s 257 -1.959800 10 N s 149 1.788462 6 C s 95 -1.655143 4 C s Vector 347 Occ=0.000000D+00 E= 4.901398D+00 MO Center= -5.0D-01, -1.1D+00, -2.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.964926 4 C s 37 -3.773649 2 N s 95 -3.486823 4 C s 149 3.185334 6 C s 226 -2.459843 9 C s 253 2.431500 10 N s 334 -1.618272 13 C s 89 -1.518649 4 C py 39 -1.450665 2 N py 231 -1.316074 9 C px Vector 348 Occ=0.000000D+00 E= 5.029290D+00 MO Center= -4.7D-01, 8.4D-01, 3.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.064863 9 C s 334 -2.247763 13 C s 91 1.802598 4 C s 145 1.404908 6 C s 253 -1.376053 10 N s 149 1.040711 6 C s 337 -1.004589 13 C pz 118 -0.980940 5 C s 120 -0.947422 5 C py 124 -0.893699 5 C py Vector 349 Occ=0.000000D+00 E= 5.039359D+00 MO Center= -6.5D-01, -1.6D+00, -4.8D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.711019 4 C s 149 -1.690596 6 C s 226 -1.145757 9 C s 172 0.889062 7 C s 48 0.872125 2 N d 1 53 -0.842744 2 N d 1 37 -0.711222 2 N s 178 -0.592419 7 C py 231 0.584233 9 C px 91 0.560859 4 C s Vector 350 Occ=0.000000D+00 E= 5.053098D+00 MO Center= 6.7D-01, -3.7D-01, 1.9D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.157174 6 C s 334 -3.930666 13 C s 91 2.134645 4 C s 174 2.137152 7 C py 149 1.836354 6 C s 228 -1.659321 9 C py 226 1.590659 9 C s 172 -1.417521 7 C s 257 1.357015 10 N s 124 -1.310037 5 C py Vector 351 Occ=0.000000D+00 E= 5.068394D+00 MO Center= -6.7D-01, -3.6D-01, -8.1D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 1.973475 9 C s 95 1.952878 4 C s 149 -1.935079 6 C s 172 -1.833121 7 C s 253 -0.825531 10 N s 334 0.772208 13 C s 37 0.761480 2 N s 227 0.756707 9 C px 91 -0.743653 4 C s 92 0.721228 4 C px Vector 352 Occ=0.000000D+00 E= 5.073276D+00 MO Center= -4.0D-01, 1.7D-01, 1.3D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.719770 7 C s 226 -1.325314 9 C s 410 0.994893 18 H s 145 -0.983188 6 C s 334 -0.891392 13 C s 227 -0.877879 9 C px 411 0.734958 18 H s 124 0.691416 5 C py 173 -0.644362 7 C px 232 0.605484 9 C py Vector 353 Occ=0.000000D+00 E= 5.188817D+00 MO Center= 1.1D+00, 1.6D+00, 9.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.788564 4 C s 149 -2.607623 6 C s 340 1.199547 13 C py 198 1.105896 8 O pz 179 -1.098596 7 C pz 177 0.960449 7 C px 311 -0.936295 12 O s 233 0.905061 9 C pz 194 -0.886262 8 O pz 202 -0.847368 8 O pz Vector 354 Occ=0.000000D+00 E= 5.205999D+00 MO Center= 5.3D-01, -1.3D+00, -1.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.212908 5 C s 226 -1.588608 9 C s 14 1.473297 1 O s 145 -1.427752 6 C s 124 -1.330339 5 C py 336 1.290436 13 C py 334 -1.176442 13 C s 68 -1.067935 3 O s 332 1.062338 13 C py 172 1.036441 7 C s Vector 355 Occ=0.000000D+00 E= 5.219734D+00 MO Center= -2.0D-01, -5.6D-01, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.713540 6 C s 95 2.594432 4 C s 231 1.224830 9 C px 233 0.996278 9 C pz 9 0.979994 1 O pz 178 -0.819104 7 C py 5 -0.799311 1 O pz 179 -0.771848 7 C pz 306 -0.638870 12 O pz 13 -0.615018 1 O pz Vector 356 Occ=0.000000D+00 E= 5.224534D+00 MO Center= 2.1D-01, 3.5D-02, 2.8D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 1.391427 12 O s 336 -1.176966 13 C py 259 -1.085568 10 N py 341 -1.060520 13 C pz 233 1.000382 9 C pz 226 0.992196 9 C s 92 0.906857 4 C px 143 0.905369 6 C py 332 -0.881502 13 C py 257 -0.857141 10 N s Vector 357 Occ=0.000000D+00 E= 5.228627D+00 MO Center= -2.9D-01, 7.8D-02, 2.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.665098 4 C s 149 -2.620729 6 C s 226 -1.531313 9 C s 336 1.261237 13 C py 91 1.141387 4 C s 92 -1.061541 4 C px 178 -0.930739 7 C py 37 -0.923839 2 N s 253 0.871003 10 N s 332 0.860359 13 C py Vector 358 Occ=0.000000D+00 E= 5.239137D+00 MO Center= -8.8D-01, -1.1D+00, -3.5D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.817455 4 C s 149 -2.705225 6 C s 68 1.646942 3 O s 226 -1.415710 9 C s 42 1.395964 2 N px 91 1.382029 4 C s 336 1.262545 13 C py 232 1.120003 9 C py 177 1.079384 7 C px 124 1.058588 5 C py Vector 359 Occ=0.000000D+00 E= 5.247612D+00 MO Center= -1.5D+00, -8.9D-01, -4.5D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.183097 6 C s 95 4.140145 4 C s 178 -1.724449 7 C py 68 1.522689 3 O s 232 1.394365 9 C py 118 -1.375576 5 C s 177 1.297752 7 C px 284 1.292525 11 O s 41 -1.267025 2 N s 231 1.239966 9 C px Vector 360 Occ=0.000000D+00 E= 5.262389D+00 MO Center= -1.2D+00, 1.1D+00, 1.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.167268 3 O s 42 1.783851 2 N px 14 -1.295242 1 O s 336 1.036522 13 C py 258 0.957970 10 N px 311 -0.922056 12 O s 41 -0.900832 2 N s 279 0.894392 11 O pz 123 0.862390 5 C px 96 -0.823921 4 C px Vector 361 Occ=0.000000D+00 E= 5.267565D+00 MO Center= -1.6D-01, 1.8D+00, 8.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 2.923244 12 O s 149 -1.929706 6 C s 259 -1.879347 10 N py 95 1.775196 4 C s 260 -1.756456 10 N pz 226 -1.709657 9 C s 253 1.636838 10 N s 284 -1.525351 11 O s 91 1.326253 4 C s 227 1.292062 9 C px Vector 362 Occ=0.000000D+00 E= 5.284492D+00 MO Center= 3.4D-01, -2.1D+00, -3.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.352412 6 C s 95 4.964911 4 C s 14 -3.477792 1 O s 43 -3.019942 2 N py 68 2.396373 3 O s 123 2.040769 5 C px 42 1.839274 2 N px 177 1.847796 7 C px 232 1.824360 9 C py 97 1.771204 4 C py Vector 363 Occ=0.000000D+00 E= 5.317485D+00 MO Center= -7.6D-01, -1.4D+00, -5.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.591491 6 C s 95 -3.184193 4 C s 41 -3.010615 2 N s 68 1.885068 3 O s 37 1.646151 2 N s 104 -1.613136 4 C d -2 380 -1.561797 15 H s 177 -1.369226 7 C px 226 1.328707 9 C s 42 1.259703 2 N px Vector 364 Occ=0.000000D+00 E= 5.337540D+00 MO Center= -4.4D-01, 7.1D-01, 2.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 2.494545 11 O s 258 1.832141 10 N px 257 -1.791646 10 N s 118 1.762554 5 C s 226 -1.689288 9 C s 91 -1.456902 4 C s 93 -1.314356 4 C py 145 -1.271601 6 C s 336 -1.265275 13 C py 340 1.230337 13 C py Vector 365 Occ=0.000000D+00 E= 5.343806D+00 MO Center= -7.0D-01, 7.4D-01, 1.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.754772 4 C s 284 4.262972 11 O s 149 -3.892380 6 C s 257 -3.479375 10 N s 340 3.334484 13 C py 258 2.985033 10 N px 91 2.316188 4 C s 177 2.103662 7 C px 226 2.106646 9 C s 172 -2.067252 7 C s Vector 366 Occ=0.000000D+00 E= 5.390034D+00 MO Center= 1.2D-01, -3.6D-01, 4.2D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 2.013166 10 N s 143 1.943857 6 C py 115 1.800522 5 C px 169 -1.588577 7 C px 88 1.576276 4 C px 223 -1.578704 9 C px 41 -1.557829 2 N s 149 -1.561688 6 C s 95 1.401069 4 C s 173 -1.243280 7 C px Vector 367 Occ=0.000000D+00 E= 5.411630D+00 MO Center= -8.6D-01, 2.3D-01, -1.4D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -2.741041 3 O s 41 2.569533 2 N s 340 2.149975 13 C py 336 -2.135542 13 C py 42 -2.075455 2 N px 91 -1.560244 4 C s 339 1.443632 13 C px 358 -1.260173 14 O px 93 -1.228341 4 C py 412 1.158862 18 H s Vector 368 Occ=0.000000D+00 E= 5.651692D+00 MO Center= -6.1D-01, 5.4D-01, 1.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.050861 13 C s 95 2.864154 4 C s 41 -2.410851 2 N s 149 -2.388486 6 C s 257 -2.276898 10 N s 228 1.945718 9 C py 93 -1.718955 4 C py 232 1.654772 9 C py 255 1.554565 10 N py 50 -1.370421 2 N d -2 Vector 369 Occ=0.000000D+00 E= 5.675153D+00 MO Center= -7.6D-01, 5.2D-01, -1.4D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.424369 10 N s 149 -1.965350 6 C s 311 -1.924541 12 O s 172 -1.746508 7 C s 231 1.710819 9 C px 173 1.538483 7 C px 95 1.524612 4 C s 227 1.449845 9 C px 334 -1.349817 13 C s 54 -1.323408 2 N d 2 Vector 370 Occ=0.000000D+00 E= 5.690747D+00 MO Center= -6.0D-01, -2.9D-01, -1.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.169062 2 N s 93 2.055210 4 C py 39 1.824929 2 N py 172 1.805910 7 C s 255 1.553011 10 N py 50 1.481224 2 N d -2 97 1.476381 4 C py 257 -1.457150 10 N s 228 1.375566 9 C py 95 1.338410 4 C s Vector 371 Occ=0.000000D+00 E= 5.725331D+00 MO Center= -8.6D-01, 1.3D-01, -1.1D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.660403 9 C s 118 -1.866417 5 C s 257 -1.641203 10 N s 334 -1.593385 13 C s 41 1.545218 2 N s 91 1.522933 4 C s 361 -1.473315 14 O s 341 1.425385 13 C pz 365 1.394395 14 O s 360 -1.364845 14 O pz Vector 372 Occ=0.000000D+00 E= 5.750387D+00 MO Center= -4.5D-01, -9.6D-01, -2.1D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.291039 13 C s 54 2.191083 2 N d 2 108 1.830566 4 C d 2 14 -1.783248 1 O s 311 -1.763635 12 O s 257 1.682523 10 N s 104 1.535775 4 C d -2 226 1.412358 9 C s 68 1.308657 3 O s 335 1.274031 13 C px Vector 373 Occ=0.000000D+00 E= 5.838710D+00 MO Center= 1.6D+00, 1.4D+00, 9.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.167787 4 C s 149 -3.902615 6 C s 199 -3.720830 8 O s 257 -3.037561 10 N s 232 2.586290 9 C py 178 -2.000008 7 C py 334 -1.844977 13 C s 172 1.818477 7 C s 91 1.763388 4 C s 174 1.695049 7 C py Vector 374 Occ=0.000000D+00 E= 6.193204D+00 MO Center= -8.5D-01, 2.4D-03, -1.2D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.001956 4 C s 95 -3.035516 4 C s 149 2.714462 6 C s 336 2.507906 13 C py 37 -1.858395 2 N s 420 -1.631878 19 H s 257 1.471420 10 N s 359 1.383637 14 O py 340 -1.364597 13 C py 253 -1.337997 10 N s Vector 375 Occ=0.000000D+00 E= 6.213730D+00 MO Center= -7.2D-01, 1.0D+00, -1.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.277342 9 C s 334 -2.555497 13 C s 253 -2.537812 10 N s 41 2.476028 2 N s 95 -2.436751 4 C s 336 -2.417010 13 C py 257 2.215961 10 N s 149 2.098098 6 C s 280 2.037375 11 O s 227 -1.891307 9 C px Vector 376 Occ=0.000000D+00 E= 6.246028D+00 MO Center= -8.4D-01, -8.6D-01, -3.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.936673 4 C s 37 2.882301 2 N s 149 -2.813528 6 C s 41 -2.450989 2 N s 91 -2.342667 4 C s 253 -2.203181 10 N s 226 1.952773 9 C s 64 -1.901303 3 O s 10 -1.814004 1 O s 257 1.645420 10 N s Vector 377 Occ=0.000000D+00 E= 6.348028D+00 MO Center= 2.0D+00, 1.5D+00, 1.1D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.706913 6 C s 95 2.487346 4 C s 196 -1.963627 8 O px 185 -1.846289 7 C d -2 162 1.624553 6 C d 2 390 -1.530155 16 H s 227 -1.310490 9 C px 172 1.269516 7 C s 177 1.256102 7 C px 170 -1.151382 7 C py Vector 378 Occ=0.000000D+00 E= 6.504802D+00 MO Center= -7.6D-01, 1.8D+00, 6.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 3.170692 12 O s 280 -2.587911 11 O s 311 -2.444481 12 O s 227 2.044317 9 C px 284 1.815003 11 O s 172 -1.609735 7 C s 334 1.587654 13 C s 254 -1.558199 10 N px 258 1.485270 10 N px 250 -1.463582 10 N px Vector 379 Occ=0.000000D+00 E= 6.518461D+00 MO Center= -9.4D-01, -2.1D+00, -5.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.089033 13 C s 64 -3.069779 3 O s 10 2.875797 1 O s 118 -2.176373 5 C s 38 -2.022045 2 N px 92 2.008936 4 C px 14 -1.937738 1 O s 68 1.910380 3 O s 34 -1.815400 2 N px 93 -1.549756 4 C py Vector 380 Occ=0.000000D+00 E= 6.930735D+00 MO Center= -3.8D-01, -3.4D+00, -7.9D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.864327 1 O d 1 20 -0.432780 1 O d 0 26 -0.424941 1 O d 1 41 -0.391653 2 N s 73 0.359900 3 O d -1 19 -0.322333 1 O d -1 91 0.288966 4 C s 337 0.255264 13 C pz 149 -0.228733 6 C s 365 0.228111 14 O s Vector 381 Occ=0.000000D+00 E= 6.942672D+00 MO Center= -2.7D-01, 2.9D+00, 1.3D+00, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 0.838039 13 C s 318 -0.710002 12 O d 1 257 -0.651713 10 N s 319 -0.602811 12 O d 2 228 0.525412 9 C py 149 0.510624 6 C s 254 -0.412211 10 N px 316 -0.409009 12 O d -1 95 -0.370180 4 C s 323 0.350706 12 O d 1 Vector 382 Occ=0.000000D+00 E= 6.961630D+00 MO Center= -1.7D+00, -2.5D+00, -9.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.567233 6 C s 95 -1.230777 4 C s 73 -0.997004 3 O d -1 92 0.683861 4 C px 231 -0.675774 9 C px 336 -0.677941 13 C py 226 0.622425 9 C s 178 0.577223 7 C py 257 -0.575665 10 N s 118 -0.566166 5 C s Vector 383 Occ=0.000000D+00 E= 6.994474D+00 MO Center= -1.5D+00, 2.1D+00, 1.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.819858 6 C s 340 -0.806966 13 C py 95 -0.725715 4 C s 290 0.628712 11 O d 0 336 -0.628823 13 C py 289 0.536593 11 O d -1 365 -0.522403 14 O s 421 0.498228 19 H s 118 -0.489549 5 C s 97 0.473570 4 C py Vector 384 Occ=0.000000D+00 E= 7.021717D+00 MO Center= -9.1D-01, -1.4D+00, -3.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.487409 13 C s 41 -1.176450 2 N s 257 -0.936946 10 N s 93 -0.874896 4 C py 118 -0.869064 5 C s 226 0.721385 9 C s 380 0.624648 15 H s 232 0.619149 9 C py 74 -0.547298 3 O d 0 145 0.534163 6 C s Vector 385 Occ=0.000000D+00 E= 7.025895D+00 MO Center= 6.6D-02, 1.4D+00, 8.7D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.750425 7 C s 227 -1.208514 9 C px 257 1.163657 10 N s 336 -1.040171 13 C py 280 1.023455 11 O s 229 -0.913495 9 C pz 254 0.903025 10 N px 228 -0.825482 9 C py 93 -0.705041 4 C py 41 -0.682071 2 N s Vector 386 Occ=0.000000D+00 E= 7.042001D+00 MO Center= 1.8D+00, 1.6D+00, 1.1D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 210 0.775448 8 O d 1 208 0.584464 8 O d -1 226 -0.524426 9 C s 215 -0.485056 8 O d 1 311 0.471961 12 O s 211 0.420462 8 O d 2 38 -0.365520 2 N px 172 0.366846 7 C s 213 -0.358422 8 O d -1 118 -0.354188 5 C s Vector 387 Occ=0.000000D+00 E= 7.055163D+00 MO Center= -9.0D-01, -2.2D+00, -7.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.406635 5 C s 172 1.562308 7 C s 227 -1.536268 9 C px 145 -1.463648 6 C s 10 -1.331767 1 O s 38 1.259183 2 N px 91 -1.245672 4 C s 64 1.231875 3 O s 334 -1.179365 13 C s 336 -1.121263 13 C py Vector 388 Occ=0.000000D+00 E= 7.085797D+00 MO Center= -1.3D+00, 1.8D+00, 6.5D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 2.997131 13 C py 226 -2.031392 9 C s 93 1.872210 4 C py 91 1.285674 4 C s 172 1.259888 7 C s 92 -1.246580 4 C px 307 -1.120025 12 O s 118 1.052116 5 C s 335 -0.955018 13 C px 228 0.937368 9 C py Vector 389 Occ=0.000000D+00 E= 7.106156D+00 MO Center= 1.6D+00, 1.9D+00, 1.2D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -0.768753 5 C s 149 -0.745215 6 C s 95 0.707423 4 C s 209 0.684687 8 O d 0 208 0.556960 8 O d -1 172 -0.554153 7 C s 334 0.525284 13 C s 93 -0.489894 4 C py 336 -0.480590 13 C py 92 0.475722 4 C px Vector 390 Occ=0.000000D+00 E= 7.118841D+00 MO Center= -8.8D-01, -2.0D+00, -5.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.716828 1 O d -1 336 -0.670059 13 C py 226 0.604813 9 C s 75 0.590334 3 O d 1 24 -0.505063 1 O d -1 337 -0.504867 13 C pz 91 -0.500250 4 C s 93 -0.494716 4 C py 334 0.443278 13 C s 80 -0.422061 3 O d 1 Vector 391 Occ=0.000000D+00 E= 7.122182D+00 MO Center= -9.7D-01, 1.4D+00, 3.4D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.283689 4 C s 149 -1.272311 6 C s 172 -0.998451 7 C s 226 0.788023 9 C s 118 -0.624971 5 C s 227 0.573238 9 C px 291 0.536033 11 O d 1 178 -0.496211 7 C py 232 0.497701 9 C py 173 0.489631 7 C px Vector 392 Occ=0.000000D+00 E= 7.154130D+00 MO Center= -8.3D-01, 7.2D-01, 2.1D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 1.019601 9 C s 172 -0.914361 7 C s 317 -0.616696 12 O d 0 227 0.600971 9 C px 173 0.509594 7 C px 290 0.439159 11 O d 0 322 0.430879 12 O d 0 336 -0.424860 13 C py 75 0.419526 3 O d 1 334 0.401617 13 C s Vector 393 Occ=0.000000D+00 E= 7.159852D+00 MO Center= -1.0D+00, -1.2D+00, -5.7D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.174461 5 C s 92 -1.004192 4 C px 95 -0.859489 4 C s 149 0.779990 6 C s 334 -0.770855 13 C s 119 -0.716628 5 C px 93 0.674251 4 C py 75 -0.644791 3 O d 1 227 0.624217 9 C px 232 -0.597676 9 C py Vector 394 Occ=0.000000D+00 E= 7.176052D+00 MO Center= -1.0D+00, 6.8D-01, -9.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.455124 13 C s 92 1.801027 4 C px 172 -1.648880 7 C s 118 -1.635873 5 C s 149 -1.542751 6 C s 95 1.444555 4 C s 227 1.388650 9 C px 337 0.946738 13 C pz 119 0.916328 5 C px 93 -0.867697 4 C py Vector 395 Occ=0.000000D+00 E= 7.237147D+00 MO Center= -1.0D+00, 1.3D-01, -3.0D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 0.845830 9 C px 38 0.581043 2 N px 39 -0.566899 2 N py 256 -0.561524 10 N pz 254 -0.547322 10 N px 255 -0.538524 10 N py 72 -0.514846 3 O d -2 307 0.511239 12 O s 92 -0.461029 4 C px 172 -0.453102 7 C s Vector 396 Occ=0.000000D+00 E= 7.257164D+00 MO Center= -1.0D+00, -2.2D-01, -2.1D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.185400 5 C s 172 1.086830 7 C s 145 -1.021570 6 C s 91 -0.774937 4 C s 68 -0.713301 3 O s 95 -0.623508 4 C s 149 0.615811 6 C s 226 -0.614919 9 C s 284 -0.612998 11 O s 146 0.589780 6 C px Vector 397 Occ=0.000000D+00 E= 7.290896D+00 MO Center= 7.6D-03, -5.0D-02, -6.9D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.646904 7 C s 226 -2.166904 9 C s 336 1.748267 13 C py 199 -1.567571 8 O s 145 -1.514381 6 C s 118 1.337482 5 C s 228 1.172236 9 C py 203 -1.122029 8 O s 257 1.081126 10 N s 95 -1.066199 4 C s Vector 398 Occ=0.000000D+00 E= 7.310882D+00 MO Center= 1.1D+00, 1.0D+00, 4.8D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.350502 7 C s 199 -2.989272 8 O s 145 -2.447694 6 C s 149 1.770548 6 C s 201 1.548348 8 O py 203 -1.376671 8 O s 95 -1.272432 4 C s 400 1.181910 17 H s 178 1.142223 7 C py 336 -1.029276 13 C py Vector 399 Occ=0.000000D+00 E= 7.339913D+00 MO Center= -4.0D-01, 1.6D+00, -9.6D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.307617 9 C s 172 -1.796560 7 C s 365 -1.520685 14 O s 257 -1.493375 10 N s 199 1.470254 8 O s 361 -1.390875 14 O s 255 1.303338 10 N py 254 -1.140223 10 N px 228 1.014665 9 C py 203 0.928603 8 O s Vector 400 Occ=0.000000D+00 E= 7.376787D+00 MO Center= -9.5D-01, -6.7D-01, -7.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.731597 4 C s 41 -2.141855 2 N s 95 1.936602 4 C s 149 -1.826836 6 C s 37 -1.723595 2 N s 253 -1.716709 10 N s 39 -1.516104 2 N py 92 -1.253751 4 C px 172 -1.162600 7 C s 336 1.136402 13 C py Vector 401 Occ=0.000000D+00 E= 7.390422D+00 MO Center= -9.5D-01, 1.6D-01, -1.1D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -2.098838 9 C s 91 2.024488 4 C s 361 -1.942809 14 O s 334 1.808625 13 C s 336 1.698396 13 C py 365 -1.669829 14 O s 257 1.536271 10 N s 149 1.273133 6 C s 364 -1.060382 14 O pz 92 -1.024263 4 C px Vector 402 Occ=0.000000D+00 E= 7.413697D+00 MO Center= -1.2D+00, 5.1D-01, -9.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 -2.657202 10 N s 226 2.618234 9 C s 257 -2.512308 10 N s 91 -2.366827 4 C s 284 2.229459 11 O s 336 -2.138792 13 C py 41 1.992646 2 N s 227 -1.606250 9 C px 68 -1.520385 3 O s 37 1.421564 2 N s Vector 403 Occ=0.000000D+00 E= 7.442556D+00 MO Center= 5.8D-01, 2.2D+00, 1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -2.962297 12 O s 253 2.882681 10 N s 307 -2.049618 12 O s 255 1.352437 10 N py 258 1.328903 10 N px 284 1.225557 11 O s 260 1.112127 10 N pz 309 1.088254 12 O py 310 0.997364 12 O pz 334 -0.965672 13 C s Vector 404 Occ=0.000000D+00 E= 7.461936D+00 MO Center= -7.4D-01, -2.9D+00, -7.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 5.395102 2 N s 10 -2.348432 1 O s 14 -2.159146 1 O s 149 2.009606 6 C s 95 -1.897165 4 C s 91 -1.730370 4 C s 64 -1.551874 3 O s 12 -1.513567 1 O py 119 -1.165222 5 C px 340 -1.135606 13 C py Vector 405 Occ=0.000000D+00 E= 7.484063D+00 MO Center= -1.4D+00, -2.8D-01, -4.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.840929 1 O s 68 -2.845485 3 O s 284 2.311995 11 O s 38 -2.180619 2 N px 92 2.134576 4 C px 42 -1.987741 2 N px 311 -1.877697 12 O s 280 1.832867 11 O s 64 -1.818739 3 O s 254 1.804330 10 N px Vector 406 Occ=0.000000D+00 E= 7.497410D+00 MO Center= -4.9D-02, 1.0D+00, 5.9D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 3.027250 12 O s 172 -2.590833 7 C s 334 2.494608 13 C s 68 -2.444526 3 O s 118 -2.406132 5 C s 284 -2.280947 11 O s 254 -2.119482 10 N px 307 1.906731 12 O s 92 1.888722 4 C px 14 1.861402 1 O s Vector 407 Occ=0.000000D+00 E= 7.510591D+00 MO Center= -7.7D-02, 9.0D-01, 3.7D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 3.728671 10 N s 14 2.801802 1 O s 95 2.478670 4 C s 68 -2.405635 3 O s 149 -2.167595 6 C s 38 -2.027934 2 N px 42 -2.022095 2 N px 92 1.989592 4 C px 172 -1.805439 7 C s 280 -1.776255 11 O s Vector 408 Occ=0.000000D+00 E= 7.649781D+00 MO Center= 2.0D+00, 1.9D+00, 1.2D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.475293 4 C s 145 2.388942 6 C s 174 2.357783 7 C py 149 -2.342036 6 C s 200 2.350444 8 O px 400 -2.275442 17 H s 334 -1.831040 13 C s 203 -1.692532 8 O s 253 1.596671 10 N s 177 1.538470 7 C px Vector 409 Occ=0.000000D+00 E= 7.713977D+00 MO Center= -8.1D-01, 4.2D-01, -1.7D+00, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 2.240404 14 O s 420 2.135494 19 H s 334 -1.770742 13 C s 363 -1.559003 14 O py 232 1.195441 9 C py 340 -1.189589 13 C py 362 1.083871 14 O px 149 -1.066936 6 C s 231 1.000158 9 C px 364 0.983478 14 O pz Vector 410 Occ=0.000000D+00 E= 2.397847D+01 MO Center= 1.0D+00, -4.4D-01, 1.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.876183 4 C s 149 -1.555921 6 C s 137 1.088229 6 C s 110 1.075810 5 C s 334 -1.065585 13 C s 136 -0.997490 6 C s 109 -0.985014 5 C s 83 0.959437 4 C s 82 -0.878482 4 C s 164 0.880292 7 C s Vector 411 Occ=0.000000D+00 E= 2.421105D+01 MO Center= -1.2D-01, -1.8D-01, -1.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.933004 13 C s 326 1.644330 13 C s 325 -1.491546 13 C s 149 -1.039629 6 C s 95 1.032862 4 C s 83 -1.005975 4 C s 93 -0.955043 4 C py 82 0.913422 4 C s 218 -0.881075 9 C s 217 0.799874 9 C s Vector 412 Occ=0.000000D+00 E= 2.428902D+01 MO Center= 9.8D-01, 2.1D-01, 3.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 164 1.628265 7 C s 163 -1.468823 7 C s 83 -0.941858 4 C s 218 0.941017 9 C s 82 0.851557 4 C s 168 -0.852092 7 C s 217 -0.849988 9 C s 95 0.822055 4 C s 257 -0.775837 10 N s 149 -0.699945 6 C s Vector 413 Occ=0.000000D+00 E= 2.430560D+01 MO Center= 7.9D-01, 2.7D-01, 3.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 1.389603 9 C s 217 -1.256994 9 C s 164 -1.141637 7 C s 163 1.030905 7 C s 137 0.970504 6 C s 83 -0.925283 4 C s 136 -0.879230 6 C s 82 0.836490 4 C s 227 0.660681 9 C px 222 -0.604795 9 C s Vector 414 Occ=0.000000D+00 E= 2.433865D+01 MO Center= 1.3D+00, -1.1D+00, 3.7D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 1.706079 5 C s 109 -1.542332 5 C s 137 -1.135564 6 C s 136 1.027411 6 C s 83 -0.812433 4 C s 149 0.805613 6 C s 114 -0.749584 5 C s 82 0.735075 4 C s 95 -0.674779 4 C s 120 0.620820 5 C py Vector 415 Occ=0.000000D+00 E= 2.453697D+01 MO Center= 3.3D-01, -2.1D-01, -3.2D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 326 1.421540 13 C s 325 -1.271811 13 C s 149 1.183360 6 C s 95 -1.119985 4 C s 137 -0.952023 6 C s 118 -0.920491 5 C s 218 0.879212 9 C s 83 0.858452 4 C s 136 0.852560 6 C s 330 -0.808909 13 C s Vector 416 Occ=0.000000D+00 E= 3.583553D+01 MO Center= -6.6D-01, 3.6D-01, 1.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 245 -1.805991 10 N s 244 1.686703 10 N s 29 -1.429672 2 N s 28 1.335411 2 N s 149 0.918426 6 C s 95 -0.813880 4 C s 257 -0.797569 10 N s 227 -0.654314 9 C px 226 0.535977 9 C s 228 0.526704 9 C py Vector 417 Occ=0.000000D+00 E= 3.585461D+01 MO Center= -6.8D-01, -7.0D-01, -1.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 -1.806930 2 N s 28 1.686838 2 N s 245 1.430868 10 N s 244 -1.335597 10 N s 41 -0.909484 2 N s 118 0.738777 5 C s 93 -0.726232 4 C py 257 0.709073 10 N s 228 -0.636099 9 C py 227 0.568992 9 C px Vector 418 Occ=0.000000D+00 E= 5.024037D+01 MO Center= -1.0D+00, 6.5D-01, 1.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.707309 10 N s 272 1.362206 11 O s 271 -1.304709 11 O s 41 1.272074 2 N s 299 1.210033 12 O s 298 -1.158990 12 O s 56 1.039297 3 O s 55 -0.995476 3 O s 2 0.880843 1 O s 1 -0.843775 1 O s Vector 419 Occ=0.000000D+00 E= 5.025491D+01 MO Center= -8.3D-01, -9.9D-01, -2.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.580902 2 N s 2 1.363200 1 O s 1 -1.305371 1 O s 56 1.295871 3 O s 257 -1.248910 10 N s 55 -1.240797 3 O s 299 -1.039792 12 O s 298 0.995578 12 O s 272 -0.854998 11 O s 271 0.818628 11 O s Vector 420 Occ=0.000000D+00 E= 5.027100D+01 MO Center= 1.7D+00, 1.7D+00, 1.0D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 -2.188802 8 O s 190 2.091906 8 O s 199 -1.019579 8 O s 174 0.752806 7 C py 145 0.739456 6 C s 173 0.726860 7 C px 118 -0.713561 5 C s 272 -0.681053 11 O s 271 0.651820 11 O s 334 -0.595429 13 C s Vector 421 Occ=0.000000D+00 E= 5.033812D+01 MO Center= -7.7D-01, 4.5D-01, -1.6D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 353 -2.246143 14 O s 352 2.147072 14 O s 361 -0.954253 14 O s 334 0.465848 13 C s 272 -0.434327 11 O s 337 -0.432715 13 C pz 271 0.415018 11 O s 357 0.395947 14 O s 145 0.363667 6 C s 364 -0.358975 14 O pz Vector 422 Occ=0.000000D+00 E= 5.036082D+01 MO Center= -9.6D-01, -1.5D-01, -1.4D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 -1.242846 3 O s 55 1.187036 3 O s 299 -1.162986 12 O s 272 1.124576 11 O s 2 1.105511 1 O s 298 1.110745 12 O s 271 -1.074032 11 O s 1 -1.055950 1 O s 311 0.568835 12 O s 64 -0.528578 3 O s Vector 423 Occ=0.000000D+00 E= 5.036723D+01 MO Center= -7.4D-01, -1.4D-01, 6.9D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 299 -1.240759 12 O s 2 -1.218918 1 O s 298 1.184854 12 O s 1 1.164110 1 O s 56 1.103873 3 O s 55 -1.054148 3 O s 272 1.010177 11 O s 271 -0.964630 11 O s 334 -0.850186 13 C s 10 -0.511884 1 O s center of mass -------------- x = -0.04025160 y = 0.02219706 z = -0.00105589 moments of inertia (a.u.) ------------------ 3490.850928192677 -189.385616202329 -441.457164972066 -189.385616202329 1801.030921613478 -876.491067158840 -441.457164972066 -876.491067158840 4106.427866788187 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -52.000000 -52.000000 103.000000 1 1 0 0 2.062872 0.763640 0.763640 0.535592 1 0 1 0 0.244174 -0.784928 -0.784928 1.814029 1 0 0 1 0.628231 0.267552 0.267552 0.093128 2 2 0 0 -62.521619 -357.558294 -357.558294 652.594969 2 1 1 0 -1.794184 -45.656383 -45.656383 89.518583 2 1 0 1 -0.276482 -117.906685 -117.906685 235.536888 2 0 2 0 -94.915037 -780.805169 -780.805169 1466.695300 2 0 1 1 -11.308401 -224.934404 -224.934404 438.560407 2 0 0 2 -67.754959 -186.722603 -186.722603 305.690247 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 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: 428 number of shells: 184 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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: 911 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=pbe0 formula=C6H5N2O6 charge=-1 mult=1 charge = -1.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.271099 -6.787167 -1.466531 0.000440 0.000132 0.000117 2 N -1.356864 -4.712560 -1.349671 0.000356 -0.000334 0.000041 3 O -3.643005 -4.481946 -1.751491 -0.000800 0.000380 -0.000130 4 C 0.036507 -2.546017 -0.708986 0.000161 -0.000280 0.000054 5 C 2.544463 -2.780484 -0.105445 0.000169 0.000008 -0.000599 6 C 3.925706 -0.746583 0.806755 -0.000280 -0.000072 0.000330 7 C 2.717307 1.551613 1.338383 0.000478 0.000349 0.000079 8 O 4.088004 3.432315 2.392133 -0.000699 -0.000012 -0.000446 9 C 0.169609 1.862449 0.778118 -0.000057 -0.000025 -0.000343 10 N -1.167740 4.067152 1.337929 -0.000157 -0.000710 -0.000153 11 O -3.296745 4.306614 0.349838 0.000508 0.000339 0.000305 12 O -0.288882 5.702396 2.744660 -0.000394 0.000678 0.000081 13 C -1.269129 -0.056319 -0.742482 0.000019 0.000057 0.000566 14 O -1.562181 0.762969 -3.322328 0.000079 0.000063 -0.000203 15 H 3.403818 -4.626517 -0.291989 -0.000141 -0.000094 0.000154 16 H 5.923582 -0.940192 1.220407 0.000032 0.000134 -0.000071 17 H 5.766712 2.780876 2.620375 0.000408 -0.000434 0.000250 18 H -3.161541 -0.264456 0.054405 -0.000053 -0.000153 -0.000116 19 H -2.680257 2.192781 -3.196180 -0.000069 -0.000027 0.000084 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.02 | 23.43 | ---------------------------------------- | WALL | 0.02 | 26.14 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 11 -791.76717823 -1.9D-05 0.00084 0.00018 0.00464 0.02031 1620.5 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 1.24064 0.00008 2 Stretch 2 3 1.23437 0.00084 3 Stretch 2 4 1.40465 -0.00015 4 Stretch 4 5 1.37067 -0.00017 5 Stretch 4 13 1.48777 0.00011 6 Stretch 5 6 1.38769 0.00005 7 Stretch 5 15 1.08205 0.00001 8 Stretch 6 7 1.40253 -0.00004 9 Stretch 6 16 1.08450 0.00000 10 Stretch 7 8 1.35186 -0.00057 11 Stretch 7 9 1.39016 0.00009 12 Stretch 8 17 0.96050 0.00057 13 Stretch 9 10 1.39633 0.00033 14 Stretch 9 13 1.50270 0.00002 15 Stretch 10 11 1.24849 -0.00055 16 Stretch 10 12 1.23258 0.00038 17 Stretch 13 14 1.44075 0.00012 18 Stretch 13 18 1.09215 0.00002 19 Stretch 14 19 0.96281 0.00003 20 Bend 1 2 3 122.19416 0.00031 21 Bend 1 2 4 119.41845 -0.00026 22 Bend 2 4 5 119.38128 -0.00005 23 Bend 2 4 13 118.43366 0.00002 24 Bend 3 2 4 118.38235 -0.00005 25 Bend 4 5 6 121.38888 -0.00004 26 Bend 4 5 15 117.86505 -0.00004 27 Bend 4 13 9 110.89731 0.00006 28 Bend 4 13 14 109.13234 -0.00002 29 Bend 4 13 18 109.38465 -0.00004 30 Bend 5 4 13 122.18050 0.00004 31 Bend 5 6 7 120.14329 0.00010 32 Bend 5 6 16 120.69143 0.00001 33 Bend 6 5 15 120.70299 0.00008 34 Bend 6 7 8 118.45495 -0.00010 35 Bend 6 7 9 120.13142 0.00000 36 Bend 7 6 16 119.07131 -0.00011 37 Bend 7 8 17 106.49220 -0.00016 38 Bend 7 9 10 123.03399 0.00011 39 Bend 7 9 13 121.70895 -0.00013 40 Bend 8 7 9 121.41344 0.00010 41 Bend 9 10 11 116.95587 0.00004 42 Bend 9 10 12 121.56642 0.00040 43 Bend 9 13 14 111.01443 -0.00005 44 Bend 9 13 18 109.02302 0.00006 45 Bend 10 9 13 114.92220 0.00003 46 Bend 11 10 12 121.47768 -0.00044 47 Bend 13 14 19 103.70499 -0.00009 48 Bend 14 13 18 107.30852 -0.00001 49 Torsion 1 2 4 5 -3.12585 0.00001 50 Torsion 1 2 4 13 176.11476 0.00000 51 Torsion 2 4 5 6 -172.78976 0.00001 52 Torsion 2 4 5 15 4.83883 -0.00006 53 Torsion 2 4 13 9 161.02269 0.00003 54 Torsion 2 4 13 14 -76.37878 -0.00001 55 Torsion 2 4 13 18 40.74401 -0.00006 56 Torsion 3 2 4 5 176.07518 0.00002 57 Torsion 3 2 4 13 -4.68421 0.00002 58 Torsion 4 5 6 7 5.54407 -0.00007 59 Torsion 4 5 6 16 -178.01317 -0.00001 60 Torsion 4 13 9 7 20.34840 -0.00007 61 Torsion 4 13 9 10 -166.10609 -0.00003 62 Torsion 4 13 14 19 169.60826 -0.00005 63 Torsion 5 4 13 9 -19.75913 0.00002 64 Torsion 5 4 13 14 102.83940 -0.00001 65 Torsion 5 4 13 18 -140.03781 -0.00006 66 Torsion 5 6 7 8 175.37164 0.00002 67 Torsion 5 6 7 9 -4.78910 0.00006 68 Torsion 6 5 4 13 7.99923 0.00002 69 Torsion 6 7 8 17 -0.85710 -0.00010 70 Torsion 6 7 9 10 177.71248 -0.00002 71 Torsion 6 7 9 13 -9.27218 0.00001 72 Torsion 7 6 5 15 -172.01768 0.00001 73 Torsion 7 9 10 11 167.42870 -0.00006 74 Torsion 7 9 10 12 -12.62490 0.00005 75 Torsion 7 9 13 14 -101.15153 -0.00005 76 Torsion 7 9 13 18 140.84190 -0.00005 77 Torsion 8 7 6 16 -1.12853 -0.00004 78 Torsion 8 7 9 10 -2.45310 0.00002 79 Torsion 8 7 9 13 170.56223 0.00005 80 Torsion 9 7 6 16 178.71073 -0.00001 81 Torsion 9 7 8 17 179.30579 -0.00014 82 Torsion 9 13 14 19 -67.86345 -0.00002 83 Torsion 10 9 13 14 72.39398 -0.00002 84 Torsion 10 9 13 18 -45.61260 -0.00001 85 Torsion 11 10 9 13 -6.02107 -0.00008 86 Torsion 12 10 9 13 173.92534 0.00003 87 Torsion 13 4 5 15 -174.37218 -0.00005 88 Torsion 15 5 6 16 4.42509 0.00007 89 Torsion 18 13 14 19 51.17826 0.00002 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 27 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 27 5s4p2d O 6-311++G(2d,2p) 11 27 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 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: 428 number of shells: 184 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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: 911 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 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.11490E-06 Largest S eigenvalue : 8.72120E-06 !! The overlap matrix has 5 vectors deemed linearly dependent with eigenvalues: 1.11D-06 1.80D-06 2.35D-06 7.51D-06 8.72D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Time after variat. SCF: 1623.6 Time prior to 1st pass: 1623.7 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62248746 Stack Space remaining (MW): 62.26 62256420 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -791.7671757718 -1.72D+03 6.67D-05 7.05D-05 1631.1 d= 0,ls=0.0,diis 2 -791.7671861249 -1.04D-05 1.38D-05 7.73D-06 1638.7 d= 0,ls=0.0,diis 3 -791.7671840721 2.05D-06 8.53D-06 3.05D-05 1646.1 d= 0,ls=0.0,diis 4 -791.7671868818 -2.81D-06 1.58D-06 3.85D-07 1653.8 d= 0,ls=0.0,diis 5 -791.7671869094 -2.76D-08 6.35D-07 1.16D-07 1661.4 Total DFT energy = -791.767186909353 One electron energy = -2944.671655131476 Coulomb energy = 1323.041164714301 Exchange-Corr. energy = -99.188867428369 Nuclear repulsion energy = 929.052170936191 Numeric. integr. density = 104.000002401008 Total iterative time = 37.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.913839D+01 MO Center= 2.2D+00, 1.8D+00, 1.3D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.551690 8 O s 191 0.469513 8 O s Vector 2 Occ=2.000000D+00 E=-1.907817D+01 MO Center= -1.7D+00, 2.3D+00, 1.8D-01, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.551615 11 O s 272 0.469532 11 O s Vector 3 Occ=2.000000D+00 E=-1.907738D+01 MO Center= -1.5D-01, 3.0D+00, 1.5D+00, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.551611 12 O s 299 0.469529 12 O s 257 -0.030153 10 N s Vector 4 Occ=2.000000D+00 E=-1.907664D+01 MO Center= -1.9D+00, -2.4D+00, -9.3D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.551671 3 O s 56 0.469582 3 O s 41 -0.026242 2 N s Vector 5 Occ=2.000000D+00 E=-1.907286D+01 MO Center= -1.4D-01, -3.6D+00, -7.8D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.551674 1 O s 2 0.469580 1 O s 41 -0.026523 2 N s Vector 6 Occ=2.000000D+00 E=-1.906411D+01 MO Center= -8.3D-01, 4.0D-01, -1.8D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 0.551693 14 O s 353 0.469535 14 O s Vector 7 Occ=2.000000D+00 E=-1.446661D+01 MO Center= -6.2D-01, 2.2D+00, 7.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 0.557912 10 N s 245 0.465538 10 N s Vector 8 Occ=2.000000D+00 E=-1.446259D+01 MO Center= -7.2D-01, -2.5D+00, -7.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.557911 2 N s 29 0.465540 2 N s Vector 9 Occ=2.000000D+00 E=-1.019186D+01 MO Center= 1.4D+00, 8.2D-01, 7.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.563375 7 C s 164 0.463074 7 C s 95 -0.029018 4 C s Vector 10 Occ=2.000000D+00 E=-1.015557D+01 MO Center= -6.7D-01, -3.0D-02, -3.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 0.563479 13 C s 326 0.462997 13 C s Vector 11 Occ=2.000000D+00 E=-1.012916D+01 MO Center= 9.0D-02, 9.9D-01, 4.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 0.563283 9 C s 218 0.463044 9 C s Vector 12 Occ=2.000000D+00 E=-1.012408D+01 MO Center= 5.2D-02, -1.4D+00, -3.7D-01, r^2= 7.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 0.556232 4 C s 83 0.457310 4 C s 109 0.088660 5 C s 110 0.073022 5 C s Vector 13 Occ=2.000000D+00 E=-1.012180D+01 MO Center= 1.3D+00, -1.5D+00, -6.3D-02, r^2= 7.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 0.556147 5 C s 110 0.457273 5 C s 82 -0.088801 4 C s 83 -0.072908 4 C s Vector 14 Occ=2.000000D+00 E=-1.010280D+01 MO Center= 2.1D+00, -4.0D-01, 4.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 0.563170 6 C s 137 0.463035 6 C s 95 -0.028162 4 C s 149 0.028015 6 C s Vector 15 Occ=2.000000D+00 E=-1.106121D+00 MO Center= -7.4D-01, 2.4D+00, 7.6D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.402269 10 N s 303 0.265633 12 O s 276 0.251752 11 O s 257 0.218112 10 N s 307 0.203700 12 O s 280 0.189953 11 O s 253 0.163132 10 N s 245 -0.143967 10 N s 311 -0.109209 12 O s 299 -0.094736 12 O s Vector 16 Occ=2.000000D+00 E=-1.103448D+00 MO Center= -8.8D-01, -2.7D+00, -7.7D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.403141 2 N s 60 0.266307 3 O s 6 0.254026 1 O s 41 0.213532 2 N s 64 0.199746 3 O s 10 0.194587 1 O s 37 0.155535 2 N s 29 -0.144169 2 N s 14 -0.102047 1 O s 68 -0.098862 3 O s Vector 17 Occ=2.000000D+00 E=-1.002224D+00 MO Center= 2.1D+00, 1.6D+00, 1.2D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 0.502411 8 O s 199 0.422159 8 O s 191 -0.176447 8 O s 168 0.173954 7 C s 190 -0.109644 8 O s 399 0.088529 17 H s 173 -0.086346 7 C px 226 -0.081869 9 C s 174 -0.078611 7 C py 197 -0.078294 8 O py Vector 18 Occ=2.000000D+00 E=-9.273775D-01 MO Center= -8.2D-01, 1.5D+00, 1.1D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 303 -0.290248 12 O s 276 0.275151 11 O s 357 0.263913 14 O s 307 -0.249190 12 O s 280 0.240798 11 O s 361 0.223193 14 O s 250 -0.114450 10 N px 330 0.109814 13 C s 299 0.101715 12 O s 6 -0.099353 1 O s Vector 19 Occ=2.000000D+00 E=-9.215336D-01 MO Center= -8.8D-01, -2.2D+00, -6.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.339480 1 O s 60 -0.330570 3 O s 10 0.296555 1 O s 64 -0.288154 3 O s 34 0.160627 2 N px 276 0.127437 11 O s 303 -0.122534 12 O s 2 -0.119179 1 O s 56 0.115869 3 O s 280 0.112880 11 O s Vector 20 Occ=2.000000D+00 E=-9.119371D-01 MO Center= -8.8D-01, 7.3D-01, -9.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 357 0.416578 14 O s 361 0.354362 14 O s 276 -0.198893 11 O s 280 -0.173671 11 O s 303 0.164410 12 O s 353 -0.146531 14 O s 307 0.145571 12 O s 330 0.139542 13 C s 60 -0.101557 3 O s 352 -0.091075 14 O s Vector 21 Occ=2.000000D+00 E=-7.694222D-01 MO Center= 5.4D-01, -2.9D-01, 4.3D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.216919 4 C s 114 0.210998 5 C s 95 0.206229 4 C s 222 0.197209 9 C s 141 0.175665 6 C s 149 -0.165857 6 C s 168 0.165405 7 C s 41 -0.163043 2 N s 91 0.150583 4 C s 226 0.146182 9 C s Vector 22 Occ=2.000000D+00 E=-7.180694D-01 MO Center= -1.2D-02, 1.5D-01, 1.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 222 0.265788 9 C s 257 -0.247801 10 N s 87 -0.215706 4 C s 41 0.173958 2 N s 114 -0.153076 5 C s 253 0.143957 10 N s 226 0.141683 9 C s 276 -0.127114 11 O s 280 -0.127102 11 O s 251 -0.124710 10 N py Vector 23 Occ=2.000000D+00 E=-6.786905D-01 MO Center= 6.8D-01, -4.9D-01, 9.1D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.280763 6 C s 87 -0.158050 4 C s 145 0.158515 6 C s 168 0.150021 7 C s 41 0.148101 2 N s 37 -0.136171 2 N s 114 0.131595 5 C s 33 -0.116555 2 N s 60 0.113470 3 O s 64 0.111361 3 O s Vector 24 Occ=2.000000D+00 E=-5.920051D-01 MO Center= 4.5D-01, 4.0D-01, 2.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 0.239536 5 C s 168 -0.209494 7 C s 249 0.197508 10 N s 253 0.190598 10 N s 330 -0.177796 13 C s 118 0.154689 5 C s 280 -0.142970 11 O s 276 -0.139872 11 O s 307 -0.134018 12 O s 303 -0.128045 12 O s Vector 25 Occ=2.000000D+00 E=-5.869734D-01 MO Center= 6.9D-02, -3.9D-01, -1.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.267938 13 C s 168 -0.197873 7 C s 33 -0.193061 2 N s 37 -0.193946 2 N s 334 0.158076 13 C s 10 0.147264 1 O s 172 -0.144760 7 C s 6 0.140562 1 O s 89 0.126647 4 C py 64 0.125912 3 O s Vector 26 Occ=2.000000D+00 E=-5.301043D-01 MO Center= 1.2D+00, -7.2D-02, 3.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.227257 6 C s 145 0.207502 6 C s 149 -0.194964 6 C s 95 0.193953 4 C s 114 -0.181249 5 C s 118 -0.151546 5 C s 196 0.141388 8 O px 33 0.122372 2 N s 170 -0.120859 7 C py 64 -0.115974 3 O s Vector 27 Occ=2.000000D+00 E=-4.701502D-01 MO Center= 6.5D-01, 7.1D-01, 4.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 0.188437 8 O px 222 0.166297 9 C s 226 0.157595 9 C s 249 -0.142739 10 N s 253 -0.142698 10 N s 280 0.134085 11 O s 307 0.132215 12 O s 10 -0.130504 1 O s 200 0.128768 8 O px 169 -0.127466 7 C px Vector 28 Occ=2.000000D+00 E=-4.567748D-01 MO Center= 2.9D-01, 7.1D-01, 4.0D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.201135 12 O s 303 0.170049 12 O s 249 -0.165188 10 N s 280 0.152470 11 O s 253 -0.142957 10 N s 276 0.128980 11 O s 334 0.119356 13 C s 87 -0.117987 4 C s 196 -0.118184 8 O px 91 -0.117569 4 C s Vector 29 Occ=2.000000D+00 E=-4.347574D-01 MO Center= -6.5D-01, -1.4D+00, -4.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.348544 6 C s 95 0.338823 4 C s 64 -0.236425 3 O s 10 -0.212925 1 O s 60 -0.199625 3 O s 6 -0.176999 1 O s 33 0.173985 2 N s 37 0.156499 2 N s 61 0.144594 3 O px 35 -0.130647 2 N py Vector 30 Occ=2.000000D+00 E=-4.142281D-01 MO Center= -3.1D-01, -2.0D-02, -1.5D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.127959 2 N pz 250 -0.121217 10 N px 340 0.112305 13 C py 252 0.109494 10 N pz 10 -0.108862 1 O s 280 -0.107665 11 O s 35 -0.103024 2 N py 333 0.099020 13 C pz 359 0.095291 14 O py 276 -0.092887 11 O s Vector 31 Occ=2.000000D+00 E=-4.040504D-01 MO Center= 4.3D-02, 7.3D-01, 4.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 0.203799 10 N pz 95 -0.165474 4 C s 307 -0.162212 12 O s 149 0.135385 6 C s 303 -0.132528 12 O s 169 -0.129909 7 C px 248 0.129358 10 N pz 305 -0.123097 12 O py 10 0.118486 1 O s 256 0.114461 10 N pz Vector 32 Occ=2.000000D+00 E=-4.025031D-01 MO Center= -5.8D-01, -1.2D-01, 6.3D-03, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.214652 2 N pz 251 0.160472 10 N py 252 -0.148642 10 N pz 32 0.135967 2 N pz 40 0.130820 2 N pz 306 -0.115174 12 O pz 63 0.114506 3 O pz 9 0.106603 1 O pz 247 0.102034 10 N py 256 -0.101353 10 N pz Vector 33 Occ=2.000000D+00 E=-3.939205D-01 MO Center= -3.3D-01, -1.5D-01, -8.2D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.181422 11 O s 250 0.165813 10 N px 95 0.142678 4 C s 149 -0.141500 6 C s 276 0.139137 11 O s 87 0.134386 4 C s 34 -0.116000 2 N px 380 -0.113529 15 H s 64 -0.111187 3 O s 332 -0.110243 13 C py Vector 34 Occ=2.000000D+00 E=-3.833549D-01 MO Center= -6.9D-01, -3.2D-01, -2.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.260405 6 C s 95 0.253481 4 C s 10 -0.190563 1 O s 280 0.172692 11 O s 307 -0.164706 12 O s 64 0.153264 3 O s 6 -0.143966 1 O s 231 0.134813 9 C px 8 0.132821 1 O py 276 0.127496 11 O s Vector 35 Occ=2.000000D+00 E=-3.776096D-01 MO Center= -7.6D-01, 3.7D-01, -3.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.181761 12 O s 36 0.163828 2 N pz 359 -0.137362 14 O py 358 0.131535 14 O px 361 0.130676 14 O s 306 0.128233 12 O pz 251 -0.125767 10 N py 303 0.125376 12 O s 420 -0.124040 19 H s 333 -0.117620 13 C pz Vector 36 Occ=2.000000D+00 E=-3.659544D-01 MO Center= 3.1D-01, -1.2D+00, -1.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.200332 3 O s 149 0.193364 6 C s 95 -0.186239 4 C s 34 0.168573 2 N px 61 -0.167203 3 O px 199 0.155839 8 O s 116 0.147203 5 C py 197 0.138350 8 O py 60 0.137261 3 O s 380 -0.134130 15 H s Vector 37 Occ=2.000000D+00 E=-3.392599D-01 MO Center= 8.7D-01, 8.3D-03, 5.7D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 142 0.203456 6 C px 390 0.182445 16 H s 331 0.177004 13 C px 138 0.140719 6 C px 389 0.125362 16 H s 327 0.116354 13 C px 146 0.102662 6 C px 41 0.098726 2 N s 170 0.098164 7 C py 410 -0.097870 18 H s Vector 38 Occ=2.000000D+00 E=-3.253279D-01 MO Center= 1.1D+00, 6.6D-01, 4.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.195920 8 O pz 202 0.169228 8 O pz 95 -0.150117 4 C s 149 0.150391 6 C s 171 0.135433 7 C pz 194 0.130451 8 O pz 332 -0.121948 13 C py 197 -0.118731 8 O py 231 -0.099067 9 C px 201 -0.095780 8 O py Vector 39 Occ=2.000000D+00 E=-3.131827D-01 MO Center= 8.6D-01, 7.1D-01, 3.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.310256 4 C s 149 -0.311001 6 C s 198 -0.212895 8 O pz 202 -0.186354 8 O pz 332 -0.145932 13 C py 194 -0.142112 8 O pz 171 -0.135633 7 C pz 233 0.127118 9 C pz 196 0.125647 8 O px 200 0.101014 8 O px Vector 40 Occ=2.000000D+00 E=-2.937086D-01 MO Center= 1.3D+00, 2.7D-01, 3.5D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 197 0.233474 8 O py 201 0.180462 8 O py 193 0.157977 8 O py 199 0.157982 8 O s 115 -0.150098 5 C px 88 0.116014 4 C px 143 0.114660 6 C py 111 -0.104941 5 C px 142 0.104663 6 C px 390 0.104503 16 H s Vector 41 Occ=2.000000D+00 E=-2.683804D-01 MO Center= 8.6D-01, 1.9D-01, -8.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.212083 6 C s 95 0.209344 4 C s 360 0.175794 14 O pz 197 -0.157842 8 O py 364 0.147726 14 O pz 170 0.139362 7 C py 199 -0.138966 8 O s 116 0.133027 5 C py 361 -0.133010 14 O s 201 -0.126997 8 O py Vector 42 Occ=2.000000D+00 E=-2.397943D-01 MO Center= -2.2D-01, -1.9D-03, -6.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.212761 4 C s 361 -0.210644 14 O s 149 -0.197663 6 C s 359 0.163180 14 O py 360 0.152317 14 O pz 357 -0.139203 14 O s 363 0.133706 14 O py 364 0.131442 14 O pz 420 0.127853 19 H s 355 0.112374 14 O py Vector 43 Occ=2.000000D+00 E=-2.152170D-01 MO Center= 1.0D+00, -5.0D-01, 5.5D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.211461 5 C pz 144 0.174367 6 C pz 198 -0.161432 8 O pz 121 0.154150 5 C pz 202 -0.148562 8 O pz 113 0.132394 5 C pz 148 0.132680 6 C pz 90 0.121766 4 C pz 149 -0.115021 6 C s 360 0.112295 14 O pz Vector 44 Occ=2.000000D+00 E=-1.845047D-01 MO Center= -8.7D-01, 1.8D+00, 3.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 0.375871 10 N s 278 0.259139 11 O py 282 0.244799 11 O py 274 0.178021 11 O py 305 0.168472 12 O py 284 -0.156657 11 O s 304 -0.153156 12 O px 232 -0.149529 9 C py 308 -0.148691 12 O px 309 0.144628 12 O py Vector 45 Occ=2.000000D+00 E=-1.815253D-01 MO Center= -8.9D-01, -2.0D+00, -6.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.319338 2 N s 62 -0.224807 3 O py 66 -0.214260 3 O py 8 -0.168062 1 O py 7 -0.167180 1 O px 11 -0.166985 1 O px 58 -0.154492 3 O py 12 -0.141155 1 O py 9 -0.130717 1 O pz 97 0.121609 4 C py Vector 46 Occ=2.000000D+00 E=-1.770941D-01 MO Center= -9.4D-01, 1.2D+00, 3.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.281682 4 C s 149 -0.270569 6 C s 279 -0.211277 11 O pz 306 0.205248 12 O pz 283 -0.196406 11 O pz 310 0.182108 12 O pz 9 -0.157994 1 O pz 13 -0.144629 1 O pz 275 -0.142250 11 O pz 278 0.137835 11 O py Vector 47 Occ=2.000000D+00 E=-1.761261D-01 MO Center= -9.7D-01, -1.5D+00, -5.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.251149 3 O pz 67 0.228507 3 O pz 9 -0.225053 1 O pz 13 -0.206262 1 O pz 59 0.169145 3 O pz 5 -0.151085 1 O pz 279 0.149632 11 O pz 257 0.144851 10 N s 283 0.141660 11 O pz 41 -0.124800 2 N s Vector 48 Occ=2.000000D+00 E=-1.628412D-01 MO Center= -8.8D-01, -1.3D-01, -9.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 0.239426 14 O px 362 0.222324 14 O px 359 0.189191 14 O py 363 0.183050 14 O py 354 0.161883 14 O px 62 0.151299 3 O py 66 0.135502 3 O py 355 0.127736 14 O py 63 -0.110789 3 O pz 58 0.101983 3 O py Vector 49 Occ=2.000000D+00 E=-1.567924D-01 MO Center= -8.0D-01, 1.4D+00, 5.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 0.272917 12 O px 308 0.247536 12 O px 278 0.215914 11 O py 282 0.210901 11 O py 300 0.186164 12 O px 62 -0.167551 3 O py 66 -0.157877 3 O py 274 0.145872 11 O py 309 -0.135390 12 O py 305 -0.127801 12 O py Vector 50 Occ=2.000000D+00 E=-1.519363D-01 MO Center= -7.7D-01, -1.5D+00, -5.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.310822 6 C s 95 0.290658 4 C s 7 -0.260533 1 O px 62 0.242820 3 O py 11 -0.241261 1 O px 66 0.230778 3 O py 3 -0.178024 1 O px 58 0.164914 3 O py 304 0.144252 12 O px 308 0.134758 12 O px Vector 51 Occ=2.000000D+00 E=-1.368273D-01 MO Center= 4.6D-01, 3.7D-01, 1.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 0.205930 9 C pz 198 -0.159569 8 O pz 202 -0.154630 8 O pz 171 0.152100 7 C pz 90 -0.148886 4 C pz 229 0.140573 9 C pz 175 0.133548 7 C pz 221 0.129714 9 C pz 94 -0.119068 4 C pz 117 -0.119547 5 C pz Vector 52 Occ=2.000000D+00 E=-7.859383D-02 MO Center= 3.8D-01, -3.2D-01, 4.6D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 148 -0.212534 6 C pz 94 0.205898 4 C pz 90 0.202199 4 C pz 144 -0.202270 6 C pz 225 0.162857 9 C pz 229 0.154030 9 C pz 95 0.136260 4 C s 140 -0.129390 6 C pz 152 -0.129205 6 C pz 86 0.128155 4 C pz Vector 53 Occ=0.000000D+00 E= 4.650427D-02 MO Center= 4.3D-02, -1.6D-01, 1.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.261912 5 C pz 175 -0.209934 7 C pz 40 -0.201423 2 N pz 121 0.198527 5 C pz 341 0.183038 13 C pz 36 -0.179997 2 N pz 98 -0.172381 4 C pz 117 0.170061 5 C pz 171 -0.170021 7 C pz 260 0.167807 10 N pz Vector 54 Occ=0.000000D+00 E= 8.067522D-02 MO Center= 4.3D+00, 4.4D-01, 1.3D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 3.951089 16 H s 150 -3.412364 6 C px 95 -3.063879 4 C s 231 -1.637318 9 C px 402 1.308300 17 H s 149 1.197995 6 C s 96 -1.093452 4 C px 176 -0.966993 7 C s 230 -0.948046 9 C s 257 -0.925238 10 N s Vector 55 Occ=0.000000D+00 E= 9.073907D-02 MO Center= -2.6D-01, -1.3D-01, -1.2D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.277230 6 C s 95 -1.004602 4 C s 340 -0.726512 13 C py 392 -0.487080 16 H s 422 0.474489 19 H s 412 -0.461582 18 H s 152 0.448063 6 C pz 233 -0.427073 9 C pz 177 -0.422064 7 C px 178 0.292583 7 C py Vector 56 Occ=0.000000D+00 E= 1.101332D-01 MO Center= 3.6D+00, -1.4D+00, 6.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 4.011707 15 H s 392 3.543361 16 H s 124 3.098520 5 C py 402 -2.496822 17 H s 149 -2.450764 6 C s 150 -2.434133 6 C px 177 2.284260 7 C px 122 -1.617501 5 C s 340 1.515230 13 C py 178 1.304085 7 C py Vector 57 Occ=0.000000D+00 E= 1.259330D-01 MO Center= -1.6D+00, 6.8D-01, -6.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 3.990057 18 H s 95 -3.428500 4 C s 392 -2.971800 16 H s 339 2.952681 13 C px 149 2.520061 6 C s 422 2.049431 19 H s 340 -2.018817 13 C py 150 1.970414 6 C px 338 -1.965350 13 C s 382 1.485245 15 H s Vector 58 Occ=0.000000D+00 E= 1.384001D-01 MO Center= 1.3D+00, -4.3D-01, -2.3D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 6.466614 16 H s 382 -5.663438 15 H s 124 -4.165912 5 C py 150 -3.964003 6 C px 149 -2.966287 6 C s 123 2.387254 5 C px 422 2.180829 19 H s 340 -1.939261 13 C py 402 -1.945551 17 H s 412 -1.783935 18 H s Vector 59 Occ=0.000000D+00 E= 1.454947D-01 MO Center= 3.2D-01, -7.7D-01, 6.3D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 5.461135 15 H s 412 -5.108722 18 H s 392 -4.739286 16 H s 339 -3.938397 13 C px 124 3.627073 5 C py 150 3.180970 6 C px 341 2.131377 13 C pz 123 -2.094517 5 C px 402 2.043891 17 H s 177 -2.002759 7 C px Vector 60 Occ=0.000000D+00 E= 1.671882D-01 MO Center= 1.4D-01, 6.3D-01, 6.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.080272 10 N s 231 5.928804 9 C px 150 5.065514 6 C px 392 -4.055845 16 H s 149 -3.400781 6 C s 412 3.385825 18 H s 177 -3.168222 7 C px 338 -3.170994 13 C s 41 3.079796 2 N s 402 2.780212 17 H s Vector 61 Occ=0.000000D+00 E= 1.710317D-01 MO Center= 7.9D-01, -4.8D-01, -1.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.974558 2 N s 97 2.329438 4 C py 95 -1.445621 4 C s 98 -1.445979 4 C pz 125 1.304089 5 C pz 177 -1.216468 7 C px 96 1.188342 4 C px 341 1.148612 13 C pz 382 1.149996 15 H s 340 -0.988854 13 C py Vector 62 Occ=0.000000D+00 E= 1.751983D-01 MO Center= 9.6D-01, -1.7D-01, -5.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.084115 2 N s 97 3.043681 4 C py 232 2.815619 9 C py 340 -2.773878 13 C py 95 -1.504978 4 C s 422 1.448741 19 H s 14 -1.381834 1 O s 42 1.366826 2 N px 341 1.322947 13 C pz 177 -1.268180 7 C px Vector 63 Occ=0.000000D+00 E= 1.799865D-01 MO Center= 7.4D-01, 1.9D-01, 5.1D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.207106 6 C s 232 -4.835508 9 C py 41 -3.942223 2 N s 95 -3.737772 4 C s 97 -3.684582 4 C py 257 2.547241 10 N s 233 -2.329750 9 C pz 178 2.214931 7 C py 338 1.935291 13 C s 258 1.736511 10 N px Vector 64 Occ=0.000000D+00 E= 1.839272D-01 MO Center= 3.1D+00, 2.7D-02, 7.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.293692 4 C s 149 -18.325018 6 C s 150 10.910669 6 C px 392 -8.114208 16 H s 231 8.035102 9 C px 97 7.927735 4 C py 96 5.877972 4 C px 177 5.187772 7 C px 41 5.154704 2 N s 340 4.783185 13 C py Vector 65 Occ=0.000000D+00 E= 2.003046D-01 MO Center= 1.1D+00, -9.1D-01, -7.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 1.880015 6 C px 392 -1.778893 16 H s 177 -1.657804 7 C px 125 -1.609723 5 C pz 149 1.534738 6 C s 41 -1.444665 2 N s 341 1.448079 13 C pz 152 1.228666 6 C pz 98 -1.065490 4 C pz 412 -1.056624 18 H s Vector 66 Occ=0.000000D+00 E= 2.063319D-01 MO Center= 6.3D-01, -1.6D-01, 1.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 5.658357 9 C py 95 5.479111 4 C s 257 -5.248616 10 N s 149 -4.603600 6 C s 178 -3.607178 7 C py 341 2.418400 13 C pz 179 -2.304744 7 C pz 412 -2.140308 18 H s 14 -1.669655 1 O s 203 1.661421 8 O s Vector 67 Occ=0.000000D+00 E= 2.107052D-01 MO Center= 2.1D+00, -1.0D+00, 2.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.158875 6 C s 150 6.113675 6 C px 392 -6.132793 16 H s 177 -5.351928 7 C px 382 -4.985533 15 H s 124 -4.357369 5 C py 340 -3.828835 13 C py 122 2.643569 5 C s 95 -2.563735 4 C s 338 2.497354 13 C s Vector 68 Occ=0.000000D+00 E= 2.132067D-01 MO Center= 8.6D-01, 1.2D+00, 3.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.671769 6 C s 95 -3.951648 4 C s 231 -3.171630 9 C px 179 2.815909 7 C pz 177 -2.697990 7 C px 233 -2.244294 9 C pz 311 -1.990270 12 O s 338 1.973788 13 C s 259 1.735497 10 N py 152 -1.622920 6 C pz Vector 69 Occ=0.000000D+00 E= 2.182505D-01 MO Center= 7.3D-01, -1.0D-01, 4.8D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.275876 4 C s 149 -18.262406 6 C s 178 -9.928023 7 C py 340 6.023233 13 C py 257 -5.904050 10 N s 41 -5.810539 2 N s 230 4.835552 9 C s 232 4.795008 9 C py 123 4.268089 5 C px 150 4.253606 6 C px Vector 70 Occ=0.000000D+00 E= 2.320902D-01 MO Center= -9.9D-01, 5.0D-01, -2.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.366453 4 C s 339 -7.300162 13 C px 340 5.980967 13 C py 149 -5.445937 6 C s 412 -4.783223 18 H s 233 -3.558732 9 C pz 341 3.050138 13 C pz 231 2.423722 9 C px 422 -2.284330 19 H s 178 -2.126262 7 C py Vector 71 Occ=0.000000D+00 E= 2.327794D-01 MO Center= 6.5D-01, -4.5D-01, -9.3D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.912477 6 C s 95 5.499554 4 C s 179 -4.564580 7 C pz 233 4.508563 9 C pz 178 -4.335982 7 C py 232 4.156085 9 C py 257 -4.113214 10 N s 123 2.933644 5 C px 97 2.864258 4 C py 41 -2.420911 2 N s Vector 72 Occ=0.000000D+00 E= 2.420561D-01 MO Center= -4.2D-01, 4.7D-01, -9.1D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.187740 10 N s 339 -6.925014 13 C px 412 -6.759157 18 H s 232 -4.681323 9 C py 233 3.643395 9 C pz 179 -3.128291 7 C pz 149 2.965722 6 C s 178 2.587929 7 C py 284 -2.485588 11 O s 95 -2.114105 4 C s Vector 73 Occ=0.000000D+00 E= 2.433600D-01 MO Center= -3.2D-01, -1.2D-01, 1.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 12.002467 10 N s 232 -9.327176 9 C py 97 -7.758134 4 C py 95 -6.385082 4 C s 41 -5.906058 2 N s 178 5.657758 7 C py 149 5.624389 6 C s 123 -5.526860 5 C px 124 5.242514 5 C py 412 4.688260 18 H s Vector 74 Occ=0.000000D+00 E= 2.494388D-01 MO Center= 1.4D+00, -7.6D-01, 2.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -39.344927 6 C s 95 37.807538 4 C s 177 13.202519 7 C px 178 -10.634402 7 C py 123 10.334683 5 C px 231 9.950031 9 C px 340 8.532334 13 C py 41 -6.228800 2 N s 257 5.712175 10 N s 341 5.413187 13 C pz Vector 75 Occ=0.000000D+00 E= 2.527467D-01 MO Center= 8.8D-01, -7.8D-01, 1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.316511 4 C s 41 -9.250879 2 N s 124 9.059319 5 C py 149 -7.441073 6 C s 382 6.831611 15 H s 340 6.718730 13 C py 151 -5.525432 6 C py 150 4.850465 6 C px 392 -3.946076 16 H s 97 -3.711082 4 C py Vector 76 Occ=0.000000D+00 E= 2.585781D-01 MO Center= -7.7D-02, -3.6D-02, 1.7D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -19.345400 6 C s 95 18.804495 4 C s 340 6.878455 13 C py 231 6.499056 9 C px 311 5.002700 12 O s 341 4.892923 13 C pz 177 4.704179 7 C px 233 4.245816 9 C pz 98 -4.129160 4 C pz 123 3.899763 5 C px Vector 77 Occ=0.000000D+00 E= 2.666837D-01 MO Center= 3.9D-01, -6.3D-01, -2.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.087917 4 C s 149 -14.849956 6 C s 232 11.092023 9 C py 231 10.359254 9 C px 150 9.413326 6 C px 178 -9.221065 7 C py 392 -7.703761 16 H s 233 7.186180 9 C pz 382 6.540758 15 H s 339 -5.895581 13 C px Vector 78 Occ=0.000000D+00 E= 2.684242D-01 MO Center= -5.8D-01, -3.8D-01, -3.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -20.004325 6 C s 95 19.060080 4 C s 340 9.296064 13 C py 233 7.799989 9 C pz 341 -7.614928 13 C pz 98 6.791581 4 C pz 177 6.767036 7 C px 41 5.159379 2 N s 124 4.901670 5 C py 178 -4.585136 7 C py Vector 79 Occ=0.000000D+00 E= 2.703474D-01 MO Center= 1.6D+00, -1.0D+00, -3.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.363155 4 C s 149 -10.345737 6 C s 125 7.565976 5 C pz 98 -6.870599 4 C pz 341 5.597542 13 C pz 152 -5.487740 6 C pz 179 5.363471 7 C pz 178 -5.229071 7 C py 232 5.162015 9 C py 150 4.591683 6 C px Vector 80 Occ=0.000000D+00 E= 2.819234D-01 MO Center= 5.7D-01, -1.5D-01, 3.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -10.809924 6 C s 177 10.672764 7 C px 95 10.570362 4 C s 123 6.618092 5 C px 150 -6.589203 6 C px 96 -5.910963 4 C px 124 4.501622 5 C py 258 4.162540 10 N px 231 -3.611551 9 C px 42 3.471775 2 N px Vector 81 Occ=0.000000D+00 E= 2.889463D-01 MO Center= 1.1D+00, -2.2D-02, 5.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.301110 6 C s 177 -6.912945 7 C px 392 -6.619601 16 H s 95 -6.558402 4 C s 150 6.485057 6 C px 41 6.301475 2 N s 14 -3.916542 1 O s 284 3.531577 11 O s 203 3.312808 8 O s 311 -3.228584 12 O s Vector 82 Occ=0.000000D+00 E= 3.020821D-01 MO Center= -1.1D+00, -2.8D-01, -4.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 13.455737 13 C py 95 12.415495 4 C s 149 -11.474950 6 C s 42 -10.175159 2 N px 257 -9.816811 10 N s 68 -9.100822 3 O s 284 8.031664 11 O s 96 6.558175 4 C px 258 6.432224 10 N px 14 6.359523 1 O s Vector 83 Occ=0.000000D+00 E= 3.060133D-01 MO Center= -4.2D-01, 2.9D-02, 2.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -75.509967 6 C s 95 73.723558 4 C s 178 -25.027385 7 C py 231 23.308082 9 C px 177 18.119002 7 C px 232 16.881487 9 C py 340 15.439154 13 C py 123 14.237183 5 C px 233 12.360669 9 C pz 230 10.088570 9 C s Vector 84 Occ=0.000000D+00 E= 3.172675D-01 MO Center= 6.1D-01, 3.0D-01, 2.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.349855 10 N s 232 -8.062513 9 C py 311 -5.751372 12 O s 233 -3.651566 9 C pz 124 -3.551375 5 C py 150 3.249043 6 C px 259 3.015385 10 N py 341 3.015946 13 C pz 392 -2.684919 16 H s 260 2.609468 10 N pz Vector 85 Occ=0.000000D+00 E= 3.225967D-01 MO Center= 2.4D-01, -1.3D-01, -3.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 23.336062 6 C s 95 -17.613606 4 C s 231 -12.933363 9 C px 41 -11.399064 2 N s 97 -9.304213 4 C py 257 -8.883529 10 N s 96 -6.835958 4 C px 150 -5.559128 6 C px 340 -4.245415 13 C py 338 4.095230 13 C s Vector 86 Occ=0.000000D+00 E= 3.281447D-01 MO Center= 2.5D-01, -8.9D-01, 3.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 12.831045 2 N s 97 12.569088 4 C py 232 8.926141 9 C py 340 -7.518128 13 C py 257 -7.019403 10 N s 14 -6.381481 1 O s 124 -5.193252 5 C py 43 -5.145885 2 N py 231 -3.984849 9 C px 98 3.420265 4 C pz Vector 87 Occ=0.000000D+00 E= 3.296545D-01 MO Center= -5.3D-02, -3.7D-01, 4.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.736324 4 C s 149 -12.004606 6 C s 41 -8.500410 2 N s 257 -6.998671 10 N s 150 5.951690 6 C px 340 5.601674 13 C py 178 -5.003354 7 C py 231 4.785002 9 C px 232 4.764838 9 C py 230 4.354228 9 C s Vector 88 Occ=0.000000D+00 E= 3.403248D-01 MO Center= 8.9D-02, 1.9D-01, -2.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -13.385031 10 N s 97 13.274925 4 C py 232 12.675864 9 C py 41 12.471955 2 N s 149 -11.412478 6 C s 95 10.896974 4 C s 311 6.207784 12 O s 233 5.900113 9 C pz 96 5.056603 4 C px 340 -4.849344 13 C py Vector 89 Occ=0.000000D+00 E= 3.491617D-01 MO Center= -1.8D-01, -5.6D-01, -5.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 6.388953 6 C px 231 5.347897 9 C px 124 -4.194332 5 C py 149 -3.459678 6 C s 392 -3.442381 16 H s 257 3.400576 10 N s 258 -3.377316 10 N px 95 3.225045 4 C s 177 -3.114642 7 C px 284 -3.080981 11 O s Vector 90 Occ=0.000000D+00 E= 3.547492D-01 MO Center= -3.2D-01, -7.6D-02, -5.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.662287 10 N s 340 -4.765103 13 C py 95 -3.725418 4 C s 149 3.298393 6 C s 41 -3.160351 2 N s 98 -1.951728 4 C pz 232 -1.566799 9 C py 43 -1.469550 2 N py 150 1.474556 6 C px 124 -1.392212 5 C py Vector 91 Occ=0.000000D+00 E= 3.618969D-01 MO Center= 1.4D-01, 1.8D-01, -4.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 25.894473 4 C s 149 -23.461984 6 C s 340 10.857877 13 C py 150 10.465997 6 C px 97 7.573272 4 C py 96 7.508091 4 C px 231 7.412997 9 C px 42 -6.980172 2 N px 68 -5.731200 3 O s 178 -5.570120 7 C py Vector 92 Occ=0.000000D+00 E= 3.656506D-01 MO Center= -4.7D-01, 5.6D-02, -3.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.680123 2 N s 232 8.716124 9 C py 149 -7.613730 6 C s 95 7.539925 4 C s 98 6.815428 4 C pz 97 6.359733 4 C py 178 -5.367927 7 C py 257 -4.455957 10 N s 259 -4.315253 10 N py 150 3.631929 6 C px Vector 93 Occ=0.000000D+00 E= 3.727889D-01 MO Center= 8.6D-02, 8.3D-01, 5.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 14.503944 10 N s 232 -6.862372 9 C py 41 5.712414 2 N s 284 -5.594156 11 O s 231 5.213077 9 C px 178 4.733116 7 C py 179 3.894292 7 C pz 258 -3.588649 10 N px 233 -3.516825 9 C pz 230 -3.085814 9 C s Vector 94 Occ=0.000000D+00 E= 3.794580D-01 MO Center= 1.2D-01, 1.9D-01, -9.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 26.176626 6 C s 95 -22.196398 4 C s 177 -12.571326 7 C px 340 -10.488221 13 C py 178 7.816807 7 C py 257 -7.578129 10 N s 123 -6.508217 5 C px 258 -4.933959 10 N px 311 4.606612 12 O s 231 -4.090703 9 C px Vector 95 Occ=0.000000D+00 E= 3.846824D-01 MO Center= 2.2D-01, 8.0D-01, 2.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.876300 4 C s 149 -10.259483 6 C s 340 5.854213 13 C py 177 4.575513 7 C px 41 -3.639693 2 N s 150 3.199197 6 C px 311 -3.064330 12 O s 260 2.641493 10 N pz 172 2.187325 7 C s 231 2.014196 9 C px Vector 96 Occ=0.000000D+00 E= 3.896924D-01 MO Center= 1.7D-01, 7.0D-01, 2.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.082991 4 C s 340 8.113178 13 C py 149 -5.863423 6 C s 177 5.146040 7 C px 232 -4.433152 9 C py 341 -3.874062 13 C pz 150 3.211497 6 C px 233 3.029620 9 C pz 339 2.803138 13 C px 392 -2.712408 16 H s Vector 97 Occ=0.000000D+00 E= 3.937347D-01 MO Center= 4.7D-01, -1.0D-01, 3.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.880962 4 C s 149 -6.422274 6 C s 340 5.946732 13 C py 41 4.280013 2 N s 124 4.286366 5 C py 178 -3.846286 7 C py 382 3.421729 15 H s 150 3.147980 6 C px 179 -3.122174 7 C pz 258 2.957337 10 N px Vector 98 Occ=0.000000D+00 E= 3.987144D-01 MO Center= 4.9D-01, -5.1D-01, 3.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.695481 6 C s 124 5.792277 5 C py 150 5.230057 6 C px 382 5.127219 15 H s 123 -4.903279 5 C px 392 -4.080821 16 H s 95 -3.711399 4 C s 177 -3.720121 7 C px 179 3.211021 7 C pz 381 2.781173 15 H s Vector 99 Occ=0.000000D+00 E= 4.047159D-01 MO Center= 2.3D-01, 2.5D-01, 3.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 15.293218 6 C s 95 -13.804148 4 C s 257 -10.872260 10 N s 97 -6.913677 4 C py 177 -6.768944 7 C px 98 -5.280266 4 C pz 150 -5.113031 6 C px 231 -4.857274 9 C px 233 -4.704501 9 C pz 96 -3.691769 4 C px Vector 100 Occ=0.000000D+00 E= 4.099741D-01 MO Center= 2.1D-01, -3.6D-01, 1.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 17.011119 4 C s 340 12.569314 13 C py 149 -12.209341 6 C s 124 7.123972 5 C py 177 7.055902 7 C px 151 -6.862774 6 C py 41 -6.026345 2 N s 232 -5.898646 9 C py 150 5.469765 6 C px 97 -4.607546 4 C py Vector 101 Occ=0.000000D+00 E= 4.145674D-01 MO Center= 3.0D-02, 6.6D-01, 1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -8.064983 6 C s 95 7.443978 4 C s 339 -6.038407 13 C px 150 -4.536565 6 C px 412 -3.611252 18 H s 260 -3.358221 10 N pz 340 3.340215 13 C py 392 3.235595 16 H s 311 3.128674 12 O s 177 2.866900 7 C px Vector 102 Occ=0.000000D+00 E= 4.184780D-01 MO Center= 5.3D-02, -8.1D-01, -1.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 11.117671 6 C px 231 11.037657 9 C px 149 -9.707329 6 C s 95 8.117335 4 C s 392 -6.472691 16 H s 257 6.380411 10 N s 124 5.520673 5 C py 338 -5.520115 13 C s 382 4.497658 15 H s 96 4.280739 4 C px Vector 103 Occ=0.000000D+00 E= 4.265730D-01 MO Center= -4.8D-02, -2.3D-02, 1.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 56.794154 4 C s 149 -52.515866 6 C s 178 -19.820369 7 C py 232 19.150464 9 C py 41 -18.237992 2 N s 177 14.333249 7 C px 231 13.610259 9 C px 230 9.976518 9 C s 97 8.657985 4 C py 123 7.508917 5 C px Vector 104 Occ=0.000000D+00 E= 4.319514D-01 MO Center= -9.7D-02, -5.0D-01, -3.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 11.283070 2 N px 123 8.798209 5 C px 68 7.966979 3 O s 96 -7.576324 4 C px 149 -7.513161 6 C s 43 -7.115382 2 N py 95 6.826372 4 C s 14 -6.782342 1 O s 178 -6.349580 7 C py 232 5.958218 9 C py Vector 105 Occ=0.000000D+00 E= 4.339124D-01 MO Center= -2.0D-01, 1.0D+00, 3.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 30.219827 4 C s 149 -29.248208 6 C s 231 15.407307 9 C px 233 10.178693 9 C pz 258 -10.227648 10 N px 178 -9.669478 7 C py 150 9.322761 6 C px 260 -8.071413 10 N pz 311 7.598112 12 O s 232 7.269707 9 C py Vector 106 Occ=0.000000D+00 E= 4.410038D-01 MO Center= 1.9D-01, -7.8D-01, -1.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 33.057803 6 C s 95 -29.664281 4 C s 177 -13.688542 7 C px 123 -10.985787 5 C px 178 9.813137 7 C py 340 -7.965381 13 C py 233 -7.744841 9 C pz 150 7.573832 6 C px 231 -6.179880 9 C px 392 -6.189125 16 H s Vector 107 Occ=0.000000D+00 E= 4.447815D-01 MO Center= 7.5D-02, -4.8D-01, -3.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 7.041591 4 C pz 203 -6.810657 8 O s 177 6.529073 7 C px 150 -5.568934 6 C px 44 -5.488268 2 N pz 149 -5.137263 6 C s 259 -4.370107 10 N py 340 3.888671 13 C py 341 -3.805080 13 C pz 392 3.810763 16 H s Vector 108 Occ=0.000000D+00 E= 4.473453D-01 MO Center= 7.0D-02, -3.5D-01, 3.9D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.587877 4 C s 149 -6.435181 6 C s 177 4.761594 7 C px 232 4.260846 9 C py 124 3.828432 5 C py 382 3.578876 15 H s 179 3.406434 7 C pz 259 -3.120518 10 N py 341 2.778605 13 C pz 98 -2.742721 4 C pz Vector 109 Occ=0.000000D+00 E= 4.557226D-01 MO Center= -3.2D-01, 2.5D-01, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.370090 6 C s 95 -9.524659 4 C s 340 6.988274 13 C py 97 -6.615997 4 C py 232 -6.632630 9 C py 233 -6.536456 9 C pz 257 -4.995326 10 N s 231 -4.454091 9 C px 178 4.424802 7 C py 203 4.138454 8 O s Vector 110 Occ=0.000000D+00 E= 4.584810D-01 MO Center= 2.6D-01, -9.8D-02, 4.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 18.974662 6 C s 95 -14.716652 4 C s 124 -9.621137 5 C py 203 -8.607352 8 O s 233 -8.067949 9 C pz 340 -7.671263 13 C py 177 -6.782083 7 C px 178 6.209978 7 C py 382 -5.530228 15 H s 338 5.176018 13 C s Vector 111 Occ=0.000000D+00 E= 4.680439D-01 MO Center= -4.7D-01, 4.7D-01, -4.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 9.048644 13 C px 231 -8.156901 9 C px 179 5.898133 7 C pz 177 4.636835 7 C px 43 -4.356130 2 N py 259 -4.159593 10 N py 68 4.136928 3 O s 258 4.114384 10 N px 233 -4.055892 9 C pz 412 3.911347 18 H s Vector 112 Occ=0.000000D+00 E= 4.739710D-01 MO Center= -1.1D-01, -4.1D-02, 1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.660595 4 C s 149 -11.469794 6 C s 258 -7.100788 10 N px 150 6.754434 6 C px 42 -6.601687 2 N px 96 6.183503 4 C px 231 6.149331 9 C px 151 -5.546097 6 C py 284 -5.413479 11 O s 98 5.342358 4 C pz Vector 113 Occ=0.000000D+00 E= 4.797874D-01 MO Center= -3.3D-01, 4.1D-01, 3.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 9.170313 9 C py 95 -8.105574 4 C s 259 -8.103312 10 N py 340 -6.999198 13 C py 149 6.933326 6 C s 177 -5.304971 7 C px 311 4.146167 12 O s 338 -4.118225 13 C s 43 3.863568 2 N py 339 -3.640341 13 C px Vector 114 Occ=0.000000D+00 E= 4.846112D-01 MO Center= -6.9D-01, 4.6D-03, -3.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -58.713614 6 C s 95 56.436359 4 C s 231 26.339197 9 C px 178 -17.079736 7 C py 340 17.086051 13 C py 150 11.628272 6 C px 232 10.133893 9 C py 177 9.734811 7 C px 338 -8.748903 13 C s 96 7.891302 4 C px Vector 115 Occ=0.000000D+00 E= 4.861428D-01 MO Center= 5.3D-01, 1.3D+00, 5.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 178 10.004120 7 C py 95 -7.370186 4 C s 203 -7.047887 8 O s 232 -6.307099 9 C py 149 5.881473 6 C s 124 4.503157 5 C py 123 -4.369987 5 C px 230 -3.756208 9 C s 257 3.680934 10 N s 382 3.207642 15 H s Vector 116 Occ=0.000000D+00 E= 4.949724D-01 MO Center= -1.5D-01, -1.3D-01, -3.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.756013 6 C s 95 -8.249487 4 C s 203 6.535687 8 O s 42 -4.439212 2 N px 177 -4.390058 7 C px 124 -4.364512 5 C py 340 -4.092305 13 C py 401 -4.016966 17 H s 341 -3.990211 13 C pz 231 -3.820610 9 C px Vector 117 Occ=0.000000D+00 E= 5.066430D-01 MO Center= -2.6D-01, -4.1D-01, -5.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.542319 2 N py 340 6.353283 13 C py 14 6.123695 1 O s 421 -5.459411 19 H s 260 4.642622 10 N pz 97 -4.398034 4 C py 95 4.271450 4 C s 41 -3.749883 2 N s 365 3.652006 14 O s 232 -3.550432 9 C py Vector 118 Occ=0.000000D+00 E= 5.114280D-01 MO Center= -4.0D-01, -6.2D-01, -6.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 27.779041 4 C s 149 -27.705184 6 C s 177 11.351439 7 C px 232 10.978151 9 C py 97 10.607019 4 C py 43 -8.131012 2 N py 178 -7.253425 7 C py 233 6.359328 9 C pz 14 -5.533053 1 O s 123 5.280806 5 C px Vector 119 Occ=0.000000D+00 E= 5.180784D-01 MO Center= 1.5D-01, 2.3D-02, -5.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 10.061034 13 C py 95 6.937732 4 C s 97 -6.702022 4 C py 203 -6.186268 8 O s 41 -5.873587 2 N s 96 -5.675662 4 C px 177 5.411234 7 C px 68 5.359545 3 O s 42 5.164894 2 N px 124 5.163726 5 C py Vector 120 Occ=0.000000D+00 E= 5.340424D-01 MO Center= 2.9D-01, 1.3D+00, 7.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 28.045195 4 C s 149 -23.901312 6 C s 257 -17.087127 10 N s 232 15.993934 9 C py 178 -11.205892 7 C py 259 -8.945452 10 N py 233 8.408796 9 C pz 311 8.232243 12 O s 150 6.640175 6 C px 230 6.488799 9 C s Vector 121 Occ=0.000000D+00 E= 5.433196D-01 MO Center= 1.1D-01, 4.6D-02, 2.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 19.904737 4 C s 149 -19.490214 6 C s 257 -10.903815 10 N s 340 8.501547 13 C py 41 8.414375 2 N s 178 -6.521618 7 C py 284 6.298958 11 O s 232 6.063444 9 C py 177 5.939260 7 C px 68 -5.795122 3 O s Vector 122 Occ=0.000000D+00 E= 5.465210D-01 MO Center= -2.2D-01, -6.8D-01, -7.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -39.942853 6 C s 95 39.250518 4 C s 231 12.322906 9 C px 178 -11.844581 7 C py 177 11.447406 7 C px 232 11.120497 9 C py 341 8.430065 13 C pz 365 7.595223 14 O s 233 7.519078 9 C pz 123 6.629119 5 C px Vector 123 Occ=0.000000D+00 E= 5.546638D-01 MO Center= -7.1D-01, -3.6D-01, -2.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 22.373459 2 N s 14 -9.385603 1 O s 68 -8.622893 3 O s 257 8.408696 10 N s 95 -8.267903 4 C s 284 -6.385912 11 O s 149 6.255592 6 C s 311 -4.411667 12 O s 341 -3.923892 13 C pz 96 3.761714 4 C px Vector 124 Occ=0.000000D+00 E= 5.582139D-01 MO Center= -1.1D+00, -8.8D-02, -3.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 17.316138 10 N s 41 13.597897 2 N s 232 -10.600164 9 C py 95 -7.922049 4 C s 178 7.636685 7 C py 284 -6.996019 11 O s 97 6.780804 4 C py 339 6.706049 13 C px 68 -5.617739 3 O s 42 -4.915246 2 N px Vector 125 Occ=0.000000D+00 E= 5.733925D-01 MO Center= -3.9D-01, 1.1D+00, -6.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 15.552710 14 O s 149 -13.617439 6 C s 257 11.859736 10 N s 95 11.087427 4 C s 231 8.730334 9 C px 421 -8.195812 19 H s 258 -6.163880 10 N px 284 -5.987307 11 O s 340 -5.095774 13 C py 341 4.840984 13 C pz Vector 126 Occ=0.000000D+00 E= 5.808398D-01 MO Center= -3.6D-01, 3.4D-01, -3.5D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 28.123183 10 N s 41 -17.676884 2 N s 232 -13.355542 9 C py 284 -12.330014 11 O s 311 -10.890478 12 O s 14 10.137380 1 O s 97 -9.484522 4 C py 259 5.706706 10 N py 43 5.203607 2 N py 68 4.295123 3 O s Vector 127 Occ=0.000000D+00 E= 5.996055D-01 MO Center= 3.4D-01, -2.3D-01, 1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -36.909239 6 C s 95 35.769764 4 C s 41 -16.924903 2 N s 178 -12.358915 7 C py 232 11.462219 9 C py 231 10.893099 9 C px 68 8.577690 3 O s 177 8.087011 7 C px 311 7.775249 12 O s 233 6.108387 9 C pz Vector 128 Occ=0.000000D+00 E= 6.219425D-01 MO Center= 1.1D+00, -2.5D-01, 1.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 12.024527 6 C s 95 -10.444350 4 C s 284 6.667386 11 O s 68 -5.476938 3 O s 232 -5.370915 9 C py 14 5.184444 1 O s 311 -4.980713 12 O s 43 4.874147 2 N py 97 -4.615818 4 C py 42 -4.420860 2 N px Vector 129 Occ=0.000000D+00 E= 6.377853D-01 MO Center= 5.0D-01, -2.6D-01, 3.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -12.604314 12 O s 68 12.283268 3 O s 149 -11.961590 6 C s 42 9.922604 2 N px 257 9.354111 10 N s 95 9.089058 4 C s 177 7.905264 7 C px 258 7.807155 10 N px 14 -7.524922 1 O s 150 -6.227720 6 C px Vector 130 Occ=0.000000D+00 E= 6.444208D-01 MO Center= 7.3D-01, 7.3D-01, 4.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 15.287730 12 O s 284 -11.630067 11 O s 258 -9.097759 10 N px 260 -7.877690 10 N pz 340 -7.136303 13 C py 97 6.780708 4 C py 41 6.533526 2 N s 259 -6.006053 10 N py 232 5.371411 9 C py 68 -5.153720 3 O s Vector 131 Occ=0.000000D+00 E= 6.479972D-01 MO Center= 5.8D-01, -8.4D-01, 3.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.269007 3 O s 150 9.861738 6 C px 42 7.825957 2 N px 14 -7.209288 1 O s 43 -6.598079 2 N py 392 -6.513359 16 H s 95 5.828535 4 C s 41 -5.550683 2 N s 118 5.491986 5 C s 145 -5.495409 6 C s Vector 132 Occ=0.000000D+00 E= 6.635370D-01 MO Center= 5.8D-01, 2.1D-01, -2.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 6.590087 13 C py 95 5.537877 4 C s 257 5.514149 10 N s 149 -5.329078 6 C s 150 5.052681 6 C px 68 -4.630187 3 O s 42 -4.474438 2 N px 311 -4.214352 12 O s 41 4.085805 2 N s 96 3.272029 4 C px Vector 133 Occ=0.000000D+00 E= 6.755696D-01 MO Center= 5.7D-01, -1.3D-01, 8.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 7.947342 11 O s 340 -7.364001 13 C py 257 -6.349349 10 N s 14 -5.746316 1 O s 97 5.185754 4 C py 43 -4.878839 2 N py 232 4.768905 9 C py 68 4.469902 3 O s 42 4.218310 2 N px 149 4.161113 6 C s Vector 134 Occ=0.000000D+00 E= 6.821234D-01 MO Center= 6.7D-03, 2.9D-01, 3.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 25.419938 4 C s 149 -25.498479 6 C s 311 -13.831437 12 O s 284 13.297251 11 O s 14 11.807418 1 O s 68 -11.814884 3 O s 340 11.586849 13 C py 42 -10.091952 2 N px 178 -9.835880 7 C py 258 9.743834 10 N px Vector 135 Occ=0.000000D+00 E= 6.871773D-01 MO Center= 4.7D-01, -9.5D-01, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 15.617547 1 O s 149 14.912311 6 C s 95 -13.442010 4 C s 68 -11.986005 3 O s 42 -10.262076 2 N px 43 9.304996 2 N py 178 6.576890 7 C py 232 -6.419414 9 C py 123 -6.356060 5 C px 97 -5.796051 4 C py Vector 136 Occ=0.000000D+00 E= 6.964205D-01 MO Center= 2.7D-01, -5.8D-01, -1.3D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -17.348243 6 C s 95 16.333422 4 C s 97 7.831525 4 C py 14 -7.587838 1 O s 41 5.609491 2 N s 421 -5.469354 19 H s 232 5.408312 9 C py 178 -5.069937 7 C py 123 4.795298 5 C px 231 4.426019 9 C px Vector 137 Occ=0.000000D+00 E= 7.001358D-01 MO Center= 1.1D+00, -5.6D-01, 1.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -8.494043 6 C s 41 8.076822 2 N s 95 8.091215 4 C s 232 6.270768 9 C py 97 5.960172 4 C py 257 -4.716236 10 N s 311 4.156895 12 O s 98 4.096507 4 C pz 14 -3.961319 1 O s 96 3.505041 4 C px Vector 138 Occ=0.000000D+00 E= 7.110093D-01 MO Center= 3.9D-01, 5.4D-01, 3.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 9.878601 6 C s 95 -8.747712 4 C s 41 -7.850965 2 N s 257 -5.387820 10 N s 177 -4.703314 7 C px 97 -4.527204 4 C py 336 -3.970445 13 C py 284 3.334446 11 O s 68 3.270458 3 O s 340 -3.141561 13 C py Vector 139 Occ=0.000000D+00 E= 7.202105D-01 MO Center= 4.4D-01, -6.0D-01, 1.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 -6.809065 13 C py 41 6.742737 2 N s 95 -6.007830 4 C s 14 -5.604666 1 O s 311 4.813376 12 O s 43 -4.580746 2 N py 258 -4.524007 10 N px 97 4.374882 4 C py 177 -4.016381 7 C px 284 -3.579878 11 O s Vector 140 Occ=0.000000D+00 E= 7.241094D-01 MO Center= 1.0D+00, 3.4D-01, 4.0D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 231 6.058329 9 C px 118 -5.405954 5 C s 177 -3.841691 7 C px 258 -3.610410 10 N px 150 3.578065 6 C px 145 3.515253 6 C s 147 -3.047164 6 C py 120 -3.022512 5 C py 96 2.981612 4 C px 257 2.938328 10 N s Vector 141 Occ=0.000000D+00 E= 7.471245D-01 MO Center= 1.9D-01, -1.4D-01, 1.8D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.465997 4 C s 149 -18.610458 6 C s 340 9.096383 13 C py 257 -8.905123 10 N s 177 7.826610 7 C px 284 5.756631 11 O s 178 -5.501553 7 C py 232 4.506766 9 C py 41 -4.282124 2 N s 258 4.206759 10 N px Vector 142 Occ=0.000000D+00 E= 7.528857D-01 MO Center= 1.0D+00, -3.6D-01, 1.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.295927 4 C s 14 5.606424 1 O s 149 -5.537746 6 C s 42 -4.112718 2 N px 124 4.089099 5 C py 172 -4.088994 7 C s 91 3.574077 4 C s 43 3.553703 2 N py 147 3.416752 6 C py 68 -3.242925 3 O s Vector 143 Occ=0.000000D+00 E= 7.598017D-01 MO Center= 1.1D-02, -3.2D-02, -9.3D-03, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.190087 4 C s 149 -13.074711 6 C s 340 9.289217 13 C py 68 -5.989921 3 O s 14 5.091882 1 O s 42 -5.023544 2 N px 231 3.976389 9 C px 177 3.931102 7 C px 150 3.492021 6 C px 339 -3.343843 13 C px Vector 144 Occ=0.000000D+00 E= 7.774564D-01 MO Center= 9.8D-02, -8.8D-02, -2.7D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.833734 4 C s 149 -14.598994 6 C s 284 8.280646 11 O s 177 8.098133 7 C px 41 -7.386041 2 N s 311 -6.779068 12 O s 340 6.633757 13 C py 258 6.223641 10 N px 260 5.349913 10 N pz 150 -4.852644 6 C px Vector 145 Occ=0.000000D+00 E= 7.898040D-01 MO Center= -3.0D-01, -2.0D-01, 1.6D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.984198 6 C s 411 -5.889550 18 H s 95 -5.846969 4 C s 233 -4.768467 9 C pz 97 4.729448 4 C py 177 -4.412359 7 C px 41 4.236661 2 N s 340 -4.037423 13 C py 339 -3.934028 13 C px 232 -3.895446 9 C py Vector 146 Occ=0.000000D+00 E= 7.979340D-01 MO Center= -1.0D-01, 1.7D-01, -1.5D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.822672 10 N s 233 4.279237 9 C pz 149 -4.051382 6 C s 260 -4.032799 10 N pz 259 -3.682708 10 N py 284 -3.395968 11 O s 338 -3.361179 13 C s 228 -3.344325 9 C py 341 -3.160684 13 C pz 95 2.908550 4 C s Vector 147 Occ=0.000000D+00 E= 8.051392D-01 MO Center= 5.6D-01, -6.4D-01, 1.8D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.053952 10 N s 41 4.922337 2 N s 227 4.427189 9 C px 232 -3.292354 9 C py 93 2.826369 4 C py 411 -2.793367 18 H s 172 -2.712903 7 C s 341 2.624703 13 C pz 173 2.599874 7 C px 421 -2.562092 19 H s Vector 148 Occ=0.000000D+00 E= 8.102495D-01 MO Center= 8.9D-01, -8.0D-01, -6.1D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.200702 2 N s 97 6.690898 4 C py 124 -5.439926 5 C py 340 -5.156541 13 C py 381 -4.042675 15 H s 14 -3.789113 1 O s 123 3.584640 5 C px 150 -3.548083 6 C px 232 3.380843 9 C py 119 3.262886 5 C px Vector 149 Occ=0.000000D+00 E= 8.275862D-01 MO Center= 6.6D-01, -5.5D-01, 1.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -6.413808 10 N s 124 5.870941 5 C py 381 4.856233 15 H s 120 4.226371 5 C py 41 -3.252725 2 N s 365 3.247928 14 O s 382 3.223148 15 H s 123 -3.098338 5 C px 226 -3.000767 9 C s 232 2.835187 9 C py Vector 150 Occ=0.000000D+00 E= 8.311761D-01 MO Center= -1.8D-01, -5.6D-02, -4.8D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.950360 13 C s 227 2.983334 9 C px 257 2.909498 10 N s 172 -2.487478 7 C s 411 -2.101733 18 H s 150 -2.063021 6 C px 253 1.858493 10 N s 120 -1.737642 5 C py 260 -1.655522 10 N pz 173 1.599864 7 C px Vector 151 Occ=0.000000D+00 E= 8.455412D-01 MO Center= 8.8D-01, -4.1D-01, -4.8D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 9.839845 6 C px 95 8.737739 4 C s 149 -6.709479 6 C s 146 5.263415 6 C px 145 -5.192355 6 C s 392 -5.200941 16 H s 123 -5.149097 5 C px 42 -5.051747 2 N px 93 -4.743093 4 C py 391 -4.637348 16 H s Vector 152 Occ=0.000000D+00 E= 8.562220D-01 MO Center= 1.7D+00, 4.6D-01, 5.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 9.978670 6 C px 95 8.474116 4 C s 231 8.216630 9 C px 149 -6.791002 6 C s 392 -4.405130 16 H s 145 4.354658 6 C s 391 -4.220682 16 H s 258 -3.588747 10 N px 96 3.384375 4 C px 118 3.184301 5 C s Vector 153 Occ=0.000000D+00 E= 8.756926D-01 MO Center= 1.2D+00, 7.4D-01, 7.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.632592 10 N s 95 -4.356454 4 C s 150 -3.607854 6 C px 149 3.172575 6 C s 97 -3.116516 4 C py 124 2.996219 5 C py 259 -2.909705 10 N py 258 2.676711 10 N px 145 -2.576278 6 C s 228 -2.536321 9 C py Vector 154 Occ=0.000000D+00 E= 8.858198D-01 MO Center= 5.9D-01, 1.6D-01, 5.9D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.330756 6 C s 41 5.116676 2 N s 227 -4.986555 9 C px 173 -4.465326 7 C px 365 -4.410527 14 O s 229 -3.149349 9 C pz 68 -3.074613 3 O s 95 2.680720 4 C s 336 -2.678178 13 C py 421 2.237175 19 H s Vector 155 Occ=0.000000D+00 E= 9.002561D-01 MO Center= 1.4D+00, -7.7D-01, 2.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.378121 6 C s 119 -5.449436 5 C px 147 -5.298469 6 C py 124 -4.015099 5 C py 92 -3.274392 4 C px 284 -3.271716 11 O s 150 3.001042 6 C px 118 -2.982588 5 C s 258 -2.895064 10 N px 174 -2.700367 7 C py Vector 156 Occ=0.000000D+00 E= 9.071542D-01 MO Center= 9.4D-01, -3.4D-01, 7.8D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 12.044858 6 C s 95 -10.441470 4 C s 227 -8.287673 9 C px 118 7.514809 5 C s 257 -7.144669 10 N s 177 -6.554169 7 C px 173 -6.505508 7 C px 147 5.605634 6 C py 91 -5.190316 4 C s 203 4.907576 8 O s Vector 157 Occ=0.000000D+00 E= 9.291092D-01 MO Center= 7.9D-01, 7.2D-01, 4.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.906475 10 N s 226 -7.594077 9 C s 95 -6.919937 4 C s 232 -6.518395 9 C py 149 4.642243 6 C s 311 -4.422720 12 O s 233 -2.856594 9 C pz 97 -2.776672 4 C py 178 2.547148 7 C py 145 2.403157 6 C s Vector 158 Occ=0.000000D+00 E= 9.352596D-01 MO Center= 1.1D+00, -4.2D-01, 7.5D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -16.921889 6 C s 95 16.139608 4 C s 118 10.944775 5 C s 257 7.313931 10 N s 231 7.266642 9 C px 150 7.228588 6 C px 92 -6.515622 4 C px 172 -6.061910 7 C s 226 -5.256938 9 C s 334 -4.680753 13 C s Vector 159 Occ=0.000000D+00 E= 9.470517D-01 MO Center= -9.0D-02, -3.6D-01, -5.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.070813 4 C s 149 -13.796123 6 C s 41 -10.280884 2 N s 118 7.815149 5 C s 92 -7.452876 4 C px 91 6.085632 4 C s 336 5.329595 13 C py 145 -5.214734 6 C s 43 -4.777924 2 N py 178 -4.563747 7 C py Vector 160 Occ=0.000000D+00 E= 9.673524D-01 MO Center= 9.0D-01, 2.3D-01, 4.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.326607 4 C s 149 -7.482995 6 C s 91 6.499516 4 C s 172 6.135864 7 C s 41 -5.664037 2 N s 177 5.371783 7 C px 203 -5.153835 8 O s 228 -3.725065 9 C py 226 -3.185618 9 C s 119 2.866089 5 C px Vector 161 Occ=0.000000D+00 E= 9.738391D-01 MO Center= 3.4D-01, -1.2D+00, -2.9D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 9.727106 2 N s 91 -8.984964 4 C s 93 7.105085 4 C py 119 -5.123931 5 C px 334 -4.511932 13 C s 92 -4.212810 4 C px 97 4.177988 4 C py 118 3.946933 5 C s 258 -3.346460 10 N px 340 -3.211065 13 C py Vector 162 Occ=0.000000D+00 E= 9.837623D-01 MO Center= 3.9D-01, 8.4D-02, 1.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 12.683134 9 C s 95 8.198823 4 C s 149 -6.963536 6 C s 173 5.815017 7 C px 172 -5.707161 7 C s 91 5.235954 4 C s 232 4.655788 9 C py 257 -4.497286 10 N s 93 4.367151 4 C py 231 3.886941 9 C px Vector 163 Occ=0.000000D+00 E= 9.918296D-01 MO Center= 1.3D+00, 6.9D-02, 2.7D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 173 10.230903 7 C px 95 -9.146585 4 C s 149 7.742767 6 C s 91 -7.396209 4 C s 147 -7.344541 6 C py 203 -6.663933 8 O s 172 6.296765 7 C s 119 -5.986639 5 C px 145 -6.001297 6 C s 93 5.558723 4 C py Vector 164 Occ=0.000000D+00 E= 1.005707D+00 MO Center= 4.8D-02, 7.0D-01, 2.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.900388 6 C s 228 -7.666268 9 C py 118 -7.004184 5 C s 174 6.238845 7 C py 95 -4.963545 4 C s 149 4.921971 6 C s 334 -4.861396 13 C s 92 4.085339 4 C px 203 -3.327187 8 O s 229 -3.322815 9 C pz Vector 165 Occ=0.000000D+00 E= 1.013598D+00 MO Center= 7.3D-02, -2.3D-01, -3.1D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.652304 13 C s 118 -5.054763 5 C s 232 4.637116 9 C py 257 -4.642163 10 N s 92 4.425681 4 C px 93 -3.926605 4 C py 41 -3.600173 2 N s 336 -3.170985 13 C py 339 -3.096398 13 C px 340 -3.100707 13 C py Vector 166 Occ=0.000000D+00 E= 1.019130D+00 MO Center= -1.4D-01, -8.3D-01, -3.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -18.960285 6 C s 95 18.479450 4 C s 177 6.224012 7 C px 41 -5.617873 2 N s 178 -5.205377 7 C py 91 5.166026 4 C s 231 5.131339 9 C px 93 -4.093618 4 C py 123 3.974761 5 C px 118 3.932887 5 C s Vector 167 Occ=0.000000D+00 E= 1.027381D+00 MO Center= -6.7D-01, -1.6D-01, 6.1D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -15.963725 6 C s 95 15.014061 4 C s 231 6.175554 9 C px 232 5.017945 9 C py 178 -4.236885 7 C py 177 4.181150 7 C px 98 3.393527 4 C pz 97 3.317026 4 C py 150 3.125850 6 C px 259 -2.986822 10 N py Vector 168 Occ=0.000000D+00 E= 1.030138D+00 MO Center= 9.4D-02, 9.2D-01, 1.2D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 13.574580 6 C s 95 -11.000896 4 C s 257 -7.870177 10 N s 177 -6.457213 7 C px 203 5.476769 8 O s 174 -5.407838 7 C py 340 -4.707049 13 C py 226 4.330217 9 C s 231 -3.655534 9 C px 233 -3.494394 9 C pz Vector 169 Occ=0.000000D+00 E= 1.054175D+00 MO Center= 1.4D-01, 5.9D-01, 5.5D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.491100 7 C s 203 -7.084323 8 O s 174 5.920259 7 C py 227 -4.396417 9 C px 95 4.038999 4 C s 229 -2.863752 9 C pz 149 -2.462268 6 C s 175 2.460959 7 C pz 228 -2.347604 9 C py 199 -2.078567 8 O s Vector 170 Occ=0.000000D+00 E= 1.069635D+00 MO Center= -2.2D-01, -1.0D+00, -1.8D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.112100 2 N s 226 7.365815 9 C s 172 -5.863562 7 C s 95 -5.262331 4 C s 149 5.030359 6 C s 68 -4.233681 3 O s 173 3.379139 7 C px 340 3.230494 13 C py 145 3.033578 6 C s 284 2.717194 11 O s Vector 171 Occ=0.000000D+00 E= 1.090776D+00 MO Center= 2.3D-01, 8.7D-01, 3.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.279873 10 N s 226 6.362164 9 C s 95 -3.794463 4 C s 365 -3.717569 14 O s 334 -3.420632 13 C s 149 3.137130 6 C s 311 -3.019910 12 O s 228 -2.736987 9 C py 337 -2.622686 13 C pz 145 2.592253 6 C s Vector 172 Occ=0.000000D+00 E= 1.096180D+00 MO Center= 5.3D-01, -4.6D-01, 7.6D-03, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.269985 4 C s 149 -11.456934 6 C s 91 -8.591827 4 C s 334 7.971259 13 C s 41 -7.504660 2 N s 178 -5.316522 7 C py 231 4.112783 9 C px 93 -4.064073 4 C py 120 4.047275 5 C py 232 3.964813 9 C py Vector 173 Occ=0.000000D+00 E= 1.114716D+00 MO Center= 5.5D-01, 7.5D-01, 3.5D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.528649 6 C s 118 -8.096641 5 C s 257 6.612137 10 N s 174 6.525144 7 C py 91 5.849235 4 C s 173 -5.827593 7 C px 227 -4.528387 9 C px 334 -4.344586 13 C s 284 -4.259076 11 O s 340 -4.145571 13 C py Vector 174 Occ=0.000000D+00 E= 1.127216D+00 MO Center= 4.2D-01, -1.7D-01, 2.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 8.608857 5 C s 95 6.693614 4 C s 149 -6.714556 6 C s 91 -6.407598 4 C s 119 -3.997617 5 C px 145 -3.951490 6 C s 92 -3.821859 4 C px 340 3.122600 13 C py 41 -2.999356 2 N s 146 3.002810 6 C px Vector 175 Occ=0.000000D+00 E= 1.139399D+00 MO Center= 7.6D-01, -2.7D-01, 5.1D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 13.158807 6 C s 172 -12.632921 7 C s 226 10.079675 9 C s 91 8.685135 4 C s 118 -8.595320 5 C s 146 -7.786734 6 C px 95 7.692971 4 C s 149 -7.051190 6 C s 174 6.890509 7 C py 334 -6.905737 13 C s Vector 176 Occ=0.000000D+00 E= 1.156183D+00 MO Center= 2.6D-01, 6.7D-01, 1.3D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.177880 4 C s 149 -15.231835 6 C s 172 -11.799394 7 C s 226 9.791164 9 C s 178 -6.075706 7 C py 91 5.843876 4 C s 118 -5.820653 5 C s 173 5.635955 7 C px 227 5.474868 9 C px 231 5.006816 9 C px Vector 177 Occ=0.000000D+00 E= 1.161325D+00 MO Center= -4.5D-02, -8.8D-02, -7.8D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 9.473956 13 C s 227 6.943905 9 C px 172 -5.728740 7 C s 118 4.187830 5 C s 174 -4.145127 7 C py 173 3.948389 7 C px 229 3.790295 9 C pz 145 -3.641651 6 C s 91 -3.298371 4 C s 336 3.113457 13 C py Vector 178 Occ=0.000000D+00 E= 1.191780D+00 MO Center= -2.7D-01, 3.8D-01, -4.7D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 13.123739 9 C s 172 -10.336730 7 C s 334 -5.407180 13 C s 95 -4.983216 4 C s 91 4.789210 4 C s 173 4.609204 7 C px 335 -4.441579 13 C px 227 4.321084 9 C px 149 3.639557 6 C s 118 -3.173465 5 C s Vector 179 Occ=0.000000D+00 E= 1.204348D+00 MO Center= 7.0D-03, -3.0D-01, -9.7D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 6.256279 6 C s 172 -4.214168 7 C s 311 -3.635234 12 O s 149 -3.382824 6 C s 95 3.322979 4 C s 91 3.264290 4 C s 226 3.151586 9 C s 334 -3.028540 13 C s 257 3.008160 10 N s 336 2.876333 13 C py Vector 180 Occ=0.000000D+00 E= 1.213840D+00 MO Center= -2.5D-02, 6.5D-02, -9.6D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 11.849276 5 C s 145 -11.827827 6 C s 120 4.775573 5 C py 146 4.281873 6 C px 92 -4.067275 4 C px 336 3.518290 13 C py 41 -3.389592 2 N s 174 -3.363901 7 C py 253 2.907369 10 N s 227 2.730311 9 C px Vector 181 Occ=0.000000D+00 E= 1.224252D+00 MO Center= -2.0D-01, -2.8D-01, -3.7D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 11.474297 4 C s 149 -11.197159 6 C s 91 -9.357819 4 C s 118 9.339492 5 C s 145 -6.274639 6 C s 41 -5.731339 2 N s 178 -4.488028 7 C py 231 4.431642 9 C px 120 4.111094 5 C py 253 -3.819032 10 N s Vector 182 Occ=0.000000D+00 E= 1.225580D+00 MO Center= -4.3D-01, -8.9D-01, -1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -12.760618 6 C s 95 12.320686 4 C s 37 -5.565785 2 N s 145 -5.571157 6 C s 118 5.270133 5 C s 177 5.257794 7 C px 41 -4.020943 2 N s 340 4.017693 13 C py 14 3.633153 1 O s 91 -3.475976 4 C s Vector 183 Occ=0.000000D+00 E= 1.235921D+00 MO Center= -2.4D-01, 2.1D-01, 1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 -5.509980 7 C s 95 5.281957 4 C s 149 -5.035363 6 C s 334 4.463006 13 C s 145 3.398329 6 C s 118 -3.319531 5 C s 226 3.124601 9 C s 340 2.947539 13 C py 311 -2.756877 12 O s 365 -2.355142 14 O s Vector 184 Occ=0.000000D+00 E= 1.241938D+00 MO Center= 3.6D-01, 6.0D-01, 4.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.915171 4 C s 311 3.638699 12 O s 334 -3.435595 13 C s 95 3.107334 4 C s 149 -3.094870 6 C s 14 2.709823 1 O s 93 2.629948 4 C py 227 2.564187 9 C px 203 -2.538462 8 O s 41 -2.492723 2 N s Vector 185 Occ=0.000000D+00 E= 1.253060D+00 MO Center= 7.1D-01, 8.7D-01, 5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -14.172805 6 C s 95 13.716055 4 C s 172 -9.147053 7 C s 178 -8.276273 7 C py 232 7.783213 9 C py 257 -4.786825 10 N s 203 4.316727 8 O s 231 3.954209 9 C px 365 3.973237 14 O s 145 3.524037 6 C s Vector 186 Occ=0.000000D+00 E= 1.255011D+00 MO Center= -3.5D-01, -1.2D+00, -2.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.758914 6 C s 118 -9.132948 5 C s 91 8.802849 4 C s 149 -8.021346 6 C s 95 6.925935 4 C s 334 -6.035820 13 C s 172 -4.225091 7 C s 37 -4.201253 2 N s 146 -3.659935 6 C px 231 3.556954 9 C px Vector 187 Occ=0.000000D+00 E= 1.256179D+00 MO Center= -2.6D-01, -1.1D+00, -3.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -9.878560 5 C s 91 9.143143 4 C s 145 7.253251 6 C s 92 3.464639 4 C px 340 3.461223 13 C py 146 -3.302768 6 C px 119 3.264092 5 C px 120 -3.119290 5 C py 172 -3.044622 7 C s 68 2.960110 3 O s Vector 188 Occ=0.000000D+00 E= 1.264838D+00 MO Center= -2.4D-01, -4.7D-01, -3.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 5.879206 9 C s 149 -5.083928 6 C s 173 5.031871 7 C px 95 4.420710 4 C s 227 4.405349 9 C px 177 3.991866 7 C px 92 -3.478804 4 C px 257 3.379619 10 N s 203 -3.335835 8 O s 172 -3.217411 7 C s Vector 189 Occ=0.000000D+00 E= 1.276876D+00 MO Center= 4.0D-01, 2.5D-01, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.564081 6 C s 149 -6.225104 6 C s 95 5.769031 4 C s 118 -5.214942 5 C s 119 -4.873139 5 C px 68 4.258890 3 O s 174 4.229437 7 C py 203 -4.237402 8 O s 120 -4.073816 5 C py 14 -3.928909 1 O s Vector 190 Occ=0.000000D+00 E= 1.279653D+00 MO Center= 9.0D-01, 6.6D-01, 4.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -14.925481 6 C s 95 13.826351 4 C s 231 6.372001 9 C px 14 4.915938 1 O s 178 -4.725265 7 C py 233 4.742224 9 C pz 145 -4.697056 6 C s 179 -4.268289 7 C pz 91 4.207030 4 C s 365 3.936420 14 O s Vector 191 Occ=0.000000D+00 E= 1.287283D+00 MO Center= -2.1D-01, 9.7D-03, -5.2D-03, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.973059 4 C s 149 -16.157158 6 C s 145 8.562516 6 C s 340 6.244123 13 C py 178 -5.593010 7 C py 284 5.113816 11 O s 257 -4.925183 10 N s 91 -4.615369 4 C s 177 4.112584 7 C px 231 4.098881 9 C px Vector 192 Occ=0.000000D+00 E= 1.306003D+00 MO Center= -5.0D-01, 1.1D-01, -1.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -13.449737 6 C s 95 12.998197 4 C s 226 -7.301583 9 C s 172 6.858786 7 C s 173 -5.377193 7 C px 284 -4.914180 11 O s 231 4.832595 9 C px 340 4.584134 13 C py 227 -4.483700 9 C px 93 4.123643 4 C py Vector 193 Occ=0.000000D+00 E= 1.312466D+00 MO Center= -5.2D-01, -2.0D-01, 4.7D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.852588 6 C s 118 -8.141763 5 C s 172 -7.476604 7 C s 257 6.430710 10 N s 120 -4.870215 5 C py 95 -4.450117 4 C s 146 -4.408683 6 C px 91 3.819452 4 C s 149 3.727858 6 C s 232 -3.677115 9 C py Vector 194 Occ=0.000000D+00 E= 1.313375D+00 MO Center= -3.2D-01, -4.6D-01, -2.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.747315 4 C s 149 -9.468175 6 C s 172 8.612606 7 C s 118 8.442453 5 C s 226 -8.110793 9 C s 227 -5.969145 9 C px 173 -5.813971 7 C px 91 -5.570035 4 C s 68 -5.474622 3 O s 253 4.222867 10 N s Vector 195 Occ=0.000000D+00 E= 1.328194D+00 MO Center= -1.6D-05, 7.9D-01, 3.3D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -9.258901 12 O s 284 8.499197 11 O s 334 -7.859304 13 C s 365 6.598583 14 O s 258 5.595004 10 N px 172 5.339015 7 C s 254 4.566842 10 N px 256 4.341995 10 N pz 260 4.289400 10 N pz 307 -3.849657 12 O s Vector 196 Occ=0.000000D+00 E= 1.330098D+00 MO Center= -1.4D-01, -8.1D-02, -1.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -18.067335 6 C s 95 17.831169 4 C s 257 -6.348184 10 N s 178 -5.886797 7 C py 232 5.470707 9 C py 311 5.439350 12 O s 177 4.789162 7 C px 147 -4.289627 6 C py 340 4.083909 13 C py 227 3.985842 9 C px Vector 197 Occ=0.000000D+00 E= 1.337662D+00 MO Center= -2.6D-01, -3.1D-01, -1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -8.534650 5 C s 14 8.133800 1 O s 149 7.483896 6 C s 68 -7.413744 3 O s 311 -6.733730 12 O s 92 6.502757 4 C px 226 -6.181480 9 C s 42 -6.150299 2 N px 95 -6.130625 4 C s 227 -5.625997 9 C px Vector 198 Occ=0.000000D+00 E= 1.348135D+00 MO Center= 1.2D-01, 2.0D-01, 2.5D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.348792 13 C s 172 6.121903 7 C s 228 5.088363 9 C py 174 -4.605007 7 C py 41 4.451463 2 N s 118 -4.368297 5 C s 145 -4.073871 6 C s 92 4.015220 4 C px 253 -3.850959 10 N s 97 3.706385 4 C py Vector 199 Occ=0.000000D+00 E= 1.359676D+00 MO Center= -7.9D-01, -1.1D-01, -2.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.855862 4 C s 149 -13.313919 6 C s 232 6.303925 9 C py 14 5.888847 1 O s 178 -5.726448 7 C py 257 -5.544294 10 N s 118 -5.159204 5 C s 340 4.412757 13 C py 41 -4.306239 2 N s 43 4.071273 2 N py Vector 200 Occ=0.000000D+00 E= 1.365471D+00 MO Center= 3.5D-01, -5.5D-01, -4.2D-03, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 14.708829 7 C s 227 -9.050881 9 C px 226 -6.572165 9 C s 334 -6.093262 13 C s 145 -6.003148 6 C s 95 -5.861864 4 C s 173 -5.373542 7 C px 149 5.273083 6 C s 254 3.746232 10 N px 14 -3.600585 1 O s Vector 201 Occ=0.000000D+00 E= 1.385957D+00 MO Center= 3.9D-01, 1.1D-01, 8.4D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 11.960301 5 C s 145 -9.590549 6 C s 172 7.964175 7 C s 92 -5.436274 4 C px 226 -5.447218 9 C s 14 -4.550612 1 O s 120 4.515320 5 C py 146 4.217909 6 C px 311 -3.792268 12 O s 68 3.615014 3 O s Vector 202 Occ=0.000000D+00 E= 1.395683D+00 MO Center= -6.6D-01, 6.4D-02, -4.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 7.821860 9 C px 172 -6.103561 7 C s 149 -6.044556 6 C s 68 -5.635668 3 O s 95 5.362065 4 C s 41 5.072426 2 N s 340 4.988223 13 C py 42 -4.811727 2 N px 253 4.811163 10 N s 284 -4.519227 11 O s Vector 203 Occ=0.000000D+00 E= 1.398766D+00 MO Center= -9.2D-02, -5.6D-01, -1.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 14.183736 6 C s 118 -9.553871 5 C s 37 8.405413 2 N s 172 -7.457460 7 C s 93 6.897161 4 C py 120 -6.512419 5 C py 41 5.979579 2 N s 146 -5.379886 6 C px 334 -5.339210 13 C s 91 4.832398 4 C s Vector 204 Occ=0.000000D+00 E= 1.411597D+00 MO Center= 5.7D-01, -1.1D-01, -1.0D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.532860 4 C s 118 5.123613 5 C s 145 -5.086691 6 C s 334 -5.088896 13 C s 147 4.264329 6 C py 93 4.143233 4 C py 172 -3.241975 7 C s 284 3.196757 11 O s 119 3.171384 5 C px 38 3.080649 2 N px Vector 205 Occ=0.000000D+00 E= 1.417314D+00 MO Center= 6.6D-02, 1.0D-01, 4.5D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -4.599849 13 C s 257 4.429895 10 N s 340 -4.004634 13 C py 365 3.886955 14 O s 41 -3.713027 2 N s 145 -3.326068 6 C s 68 3.012135 3 O s 311 -2.834556 12 O s 172 2.774878 7 C s 254 2.768958 10 N px Vector 206 Occ=0.000000D+00 E= 1.436664D+00 MO Center= 2.4D-01, -1.3D-01, 4.3D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 11.603814 13 C s 226 -7.716714 9 C s 14 6.080916 1 O s 93 -5.281311 4 C py 68 -4.884086 3 O s 42 -4.699198 2 N px 43 3.721288 2 N py 91 -3.722279 4 C s 335 3.444285 13 C px 173 -3.317691 7 C px Vector 207 Occ=0.000000D+00 E= 1.446003D+00 MO Center= 1.6D-01, 1.2D+00, 4.4D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 -6.920681 9 C py 91 6.634758 4 C s 334 -6.363950 13 C s 14 5.669289 1 O s 311 -5.646336 12 O s 119 5.612900 5 C px 147 5.395172 6 C py 253 5.209668 10 N s 340 5.225202 13 C py 174 4.962990 7 C py Vector 208 Occ=0.000000D+00 E= 1.464637D+00 MO Center= 5.4D-02, -7.5D-01, -3.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.925086 5 C s 226 -4.996169 9 C s 92 -4.618448 4 C px 42 3.763202 2 N px 41 -3.486407 2 N s 147 3.395065 6 C py 120 3.317974 5 C py 68 3.223224 3 O s 173 -3.150256 7 C px 257 3.132656 10 N s Vector 209 Occ=0.000000D+00 E= 1.479893D+00 MO Center= 2.7D-01, -3.6D-01, 4.4D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 8.798348 4 C s 68 7.849528 3 O s 172 -6.679210 7 C s 42 5.693512 2 N px 145 4.698790 6 C s 147 4.650651 6 C py 334 -4.319839 13 C s 14 -4.128831 1 O s 284 -4.148766 11 O s 336 4.090704 13 C py Vector 210 Occ=0.000000D+00 E= 1.489305D+00 MO Center= 9.4D-01, -1.5D-01, 2.4D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 119 14.174702 5 C px 92 13.313731 4 C px 91 13.049798 4 C s 147 12.270214 6 C py 95 10.098810 4 C s 172 -10.086503 7 C s 118 -9.587328 5 C s 149 -8.839868 6 C s 173 -8.240192 7 C px 174 7.846505 7 C py Vector 211 Occ=0.000000D+00 E= 1.501239D+00 MO Center= 3.8D-01, -5.1D-01, -2.1D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.794930 13 C s 145 -7.685433 6 C s 149 6.020447 6 C s 95 -5.687862 4 C s 337 3.984989 13 C pz 227 3.531820 9 C px 92 3.219822 4 C px 228 3.021659 9 C py 93 -2.891811 4 C py 174 -2.902256 7 C py Vector 212 Occ=0.000000D+00 E= 1.505674D+00 MO Center= 4.0D-01, -7.6D-01, -3.9D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 18.657986 13 C s 93 -10.445428 4 C py 95 9.163561 4 C s 149 -9.018735 6 C s 91 -8.457959 4 C s 92 6.530770 4 C px 120 5.262436 5 C py 145 -5.279123 6 C s 172 -4.749996 7 C s 336 -4.561104 13 C py Vector 213 Occ=0.000000D+00 E= 1.520708D+00 MO Center= 1.1D-01, -1.6D-01, 1.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 14.933387 9 C s 173 10.727521 7 C px 118 -10.202506 5 C s 172 -9.574255 7 C s 227 7.666928 9 C px 95 6.872932 4 C s 147 -5.567343 6 C py 334 5.270676 13 C s 149 -5.232682 6 C s 92 5.022495 4 C px Vector 214 Occ=0.000000D+00 E= 1.526164D+00 MO Center= 7.2D-02, -1.5D-01, -4.7D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 11.231104 9 C s 41 7.549826 2 N s 284 6.659075 11 O s 334 -6.135323 13 C s 68 -6.077083 3 O s 336 -5.519382 13 C py 91 -5.173276 4 C s 337 -4.711669 13 C pz 257 -4.418246 10 N s 258 3.980968 10 N px Vector 215 Occ=0.000000D+00 E= 1.542963D+00 MO Center= 3.8D-01, -3.7D-01, -5.3D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.357036 7 C s 91 -7.436341 4 C s 118 7.102862 5 C s 227 -5.477124 9 C px 119 -5.256872 5 C px 334 -4.351862 13 C s 124 3.402059 5 C py 92 -3.359001 4 C px 146 3.331760 6 C px 145 -3.204225 6 C s Vector 216 Occ=0.000000D+00 E= 1.547276D+00 MO Center= -4.3D-02, 3.3D-01, -6.7D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -10.471825 6 C s 95 9.648030 4 C s 145 7.792556 6 C s 334 -6.183193 13 C s 91 4.915486 4 C s 231 4.196524 9 C px 172 -3.964090 7 C s 421 -3.427461 19 H s 365 3.293327 14 O s 174 3.247755 7 C py Vector 217 Occ=0.000000D+00 E= 1.554128D+00 MO Center= 2.6D-01, -1.2D-01, 2.3D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 12.718430 13 C s 226 -9.940859 9 C s 93 -7.131668 4 C py 147 5.432516 6 C py 95 5.405258 4 C s 149 -5.322790 6 C s 337 5.216825 13 C pz 335 5.027804 13 C px 119 4.608609 5 C px 173 -4.619332 7 C px Vector 218 Occ=0.000000D+00 E= 1.573577D+00 MO Center= 3.7D-02, -2.8D-01, -9.5D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.001586 9 C s 172 -8.065080 7 C s 118 -7.887322 5 C s 173 7.059496 7 C px 227 6.290825 9 C px 149 5.864810 6 C s 95 -5.774006 4 C s 257 3.992830 10 N s 147 -3.135256 6 C py 177 -2.874365 7 C px Vector 219 Occ=0.000000D+00 E= 1.593538D+00 MO Center= 9.3D-01, 1.9D-02, 3.3D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.529358 4 C s 118 -7.726746 5 C s 150 -5.144726 6 C px 227 4.949562 9 C px 172 -4.724881 7 C s 119 4.495848 5 C px 334 4.246152 13 C s 95 -4.187234 4 C s 336 3.957679 13 C py 68 3.688942 3 O s Vector 220 Occ=0.000000D+00 E= 1.608613D+00 MO Center= -3.8D-01, 9.3D-01, -1.6D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.808554 13 C s 145 -7.486560 6 C s 91 -6.633726 4 C s 284 -5.611627 11 O s 118 4.986133 5 C s 227 4.961570 9 C px 173 4.382249 7 C px 257 4.223903 10 N s 174 -3.735305 7 C py 149 -3.217608 6 C s Vector 221 Occ=0.000000D+00 E= 1.615197D+00 MO Center= 8.7D-01, 5.7D-01, 4.8D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 11.537399 4 C s 227 7.543083 9 C px 172 -7.465382 7 C s 336 7.041419 13 C py 95 5.103112 4 C s 41 -4.954934 2 N s 149 -4.503075 6 C s 401 -3.914857 17 H s 118 -3.634648 5 C s 37 -3.286057 2 N s Vector 222 Occ=0.000000D+00 E= 1.632384D+00 MO Center= 1.3D-01, -2.6D-01, 6.6D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.054909 7 C s 226 -7.939982 9 C s 334 6.733666 13 C s 118 4.230838 5 C s 149 3.899050 6 C s 411 -3.824836 18 H s 146 3.473570 6 C px 145 -3.178416 6 C s 173 -3.091206 7 C px 391 -2.717620 16 H s Vector 223 Occ=0.000000D+00 E= 1.649609D+00 MO Center= 2.5D-01, -1.9D-01, -1.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.628501 6 C s 284 4.306451 11 O s 68 3.995079 3 O s 334 -3.663127 13 C s 258 3.641649 10 N px 150 -3.597704 6 C px 42 3.248988 2 N px 257 -3.196805 10 N s 177 3.125823 7 C px 172 -2.954152 7 C s Vector 224 Occ=0.000000D+00 E= 1.679455D+00 MO Center= 2.2D-01, -5.6D-01, -2.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.526664 6 C s 95 -5.028182 4 C s 91 -3.664938 4 C s 365 -3.559372 14 O s 177 -3.258913 7 C px 226 2.895569 9 C s 150 2.681653 6 C px 336 -2.542756 13 C py 391 -2.554501 16 H s 334 2.236799 13 C s Vector 225 Occ=0.000000D+00 E= 1.702851D+00 MO Center= -2.2D-03, 1.7D-01, -1.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.134673 4 C s 361 -3.157822 14 O s 226 3.138388 9 C s 334 -2.736489 13 C s 149 -2.161919 6 C s 124 -1.779560 5 C py 232 1.699121 9 C py 255 1.687401 10 N py 95 1.632229 4 C s 381 -1.585156 15 H s Vector 226 Occ=0.000000D+00 E= 1.714082D+00 MO Center= -1.8D-01, -1.2D+00, -2.8D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.886560 7 C s 226 -4.591529 9 C s 68 -3.392315 3 O s 381 2.697968 15 H s 124 2.654052 5 C py 123 -2.537259 5 C px 118 -2.352323 5 C s 42 -2.294169 2 N px 340 2.105898 13 C py 14 2.093262 1 O s Vector 227 Occ=0.000000D+00 E= 1.730028D+00 MO Center= 5.0D-01, 1.3D+00, 6.2D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 10.780752 10 N s 91 8.078763 4 C s 172 -6.690981 7 C s 336 5.232424 13 C py 232 -5.128381 9 C py 253 5.019547 10 N s 311 -4.208644 12 O s 334 -3.976104 13 C s 145 3.938532 6 C s 228 -3.753296 9 C py Vector 228 Occ=0.000000D+00 E= 1.740141D+00 MO Center= -6.0D-01, 3.7D-02, -1.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.419209 6 C s 95 -5.273449 4 C s 411 -4.501799 18 H s 91 3.793431 4 C s 335 -3.546470 13 C px 145 3.517741 6 C s 410 -3.461007 18 H s 150 -3.080116 6 C px 231 -3.008842 9 C px 233 -2.817839 9 C pz Vector 229 Occ=0.000000D+00 E= 1.754189D+00 MO Center= 1.5D-01, -3.3D-01, 2.0D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 3.938170 3 O s 257 3.955363 10 N s 149 -3.898861 6 C s 226 -3.792609 9 C s 95 3.174432 4 C s 120 3.093337 5 C py 311 -2.938844 12 O s 124 2.894554 5 C py 380 2.885526 15 H s 41 -2.840692 2 N s Vector 230 Occ=0.000000D+00 E= 1.783850D+00 MO Center= -3.0D-01, 2.5D-01, 4.1D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.359060 4 C s 149 -4.269242 6 C s 118 3.763278 5 C s 257 -3.778143 10 N s 37 -3.383529 2 N s 232 2.256792 9 C py 92 -2.182017 4 C px 311 2.073966 12 O s 421 -1.890084 19 H s 336 1.837802 13 C py Vector 231 Occ=0.000000D+00 E= 1.795593D+00 MO Center= -1.9D-01, -1.1D+00, -3.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.478051 2 N s 93 4.838368 4 C py 284 4.562340 11 O s 334 -4.334695 13 C s 41 3.610577 2 N s 257 -3.289131 10 N s 92 3.097468 4 C px 97 2.760167 4 C py 91 -2.617932 4 C s 14 -2.579449 1 O s Vector 232 Occ=0.000000D+00 E= 1.809639D+00 MO Center= -3.0D-02, 5.2D-01, 3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.389335 13 C s 91 -9.029573 4 C s 257 -8.887253 10 N s 226 -8.471078 9 C s 95 7.898033 4 C s 41 -7.544137 2 N s 311 7.482811 12 O s 149 -6.513932 6 C s 118 5.680726 5 C s 14 5.258525 1 O s Vector 233 Occ=0.000000D+00 E= 1.816160D+00 MO Center= -1.6D-01, -2.7D-01, -1.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 11.171057 9 C s 172 -9.195206 7 C s 41 5.783383 2 N s 91 -4.347725 4 C s 95 -3.850437 4 C s 257 -3.753299 10 N s 149 3.680735 6 C s 173 3.517585 7 C px 227 3.487673 9 C px 228 2.937352 9 C py Vector 234 Occ=0.000000D+00 E= 1.830676D+00 MO Center= -6.8D-01, -1.7D+00, -4.6D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 15.822473 2 N s 226 -9.727869 9 C s 14 -7.230723 1 O s 68 -6.075569 3 O s 95 -5.952802 4 C s 334 5.698523 13 C s 97 5.557659 4 C py 149 5.090927 6 C s 145 -4.621570 6 C s 172 4.383061 7 C s Vector 235 Occ=0.000000D+00 E= 1.839667D+00 MO Center= -3.0D-01, 1.3D+00, 4.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 12.594496 4 C s 257 -12.066118 10 N s 118 -8.272359 5 C s 284 7.779348 11 O s 334 -6.903844 13 C s 253 6.859203 10 N s 145 5.662105 6 C s 232 5.594746 9 C py 41 -5.473640 2 N s 174 5.172781 7 C py Vector 236 Occ=0.000000D+00 E= 1.854163D+00 MO Center= 8.5D-01, -7.8D-02, 2.1D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 17.434914 5 C s 145 -15.160160 6 C s 91 -12.965318 4 C s 172 10.525413 7 C s 37 4.039596 2 N s 95 -3.435726 4 C s 199 -3.333937 8 O s 92 -3.165725 4 C px 257 -3.072583 10 N s 93 3.004180 4 C py Vector 237 Occ=0.000000D+00 E= 1.864418D+00 MO Center= -3.8D-01, 1.7D-01, 8.1D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 8.595007 4 C s 257 -8.619056 10 N s 118 -7.493573 5 C s 226 6.828489 9 C s 227 -5.178662 9 C px 14 -5.071731 1 O s 253 -4.531832 10 N s 145 3.915153 6 C s 232 3.714364 9 C py 255 3.691958 10 N py Vector 238 Occ=0.000000D+00 E= 1.880660D+00 MO Center= -3.5D-03, 7.5D-01, 3.1D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 7.129047 12 O s 284 -5.333005 11 O s 41 4.687306 2 N s 227 -4.576499 9 C px 258 -4.110016 10 N px 173 -4.061854 7 C px 336 -3.706930 13 C py 257 -3.594983 10 N s 93 -3.334576 4 C py 260 -3.214227 10 N pz Vector 239 Occ=0.000000D+00 E= 1.886336D+00 MO Center= -1.0D-01, 7.9D-02, -1.5D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.301502 4 C s 149 -4.778474 6 C s 93 3.802709 4 C py 311 -3.472495 12 O s 145 3.444261 6 C s 91 -3.356009 4 C s 92 -3.356835 4 C px 226 3.318274 9 C s 172 -3.215391 7 C s 336 3.195195 13 C py Vector 240 Occ=0.000000D+00 E= 1.922845D+00 MO Center= -4.5D-01, -1.3D+00, -4.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.096451 1 O s 68 -7.746025 3 O s 42 -5.837227 2 N px 145 -4.938491 6 C s 43 4.379411 2 N py 228 2.975647 9 C py 253 -2.824544 10 N s 311 2.677352 12 O s 64 2.538100 3 O s 10 -2.510440 1 O s Vector 241 Occ=0.000000D+00 E= 1.940279D+00 MO Center= -2.7D-01, -7.3D-01, -9.9D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 11.715221 6 C s 118 -8.902814 5 C s 68 -8.309250 3 O s 14 6.966984 1 O s 257 6.311612 10 N s 334 -6.330948 13 C s 42 -6.206783 2 N px 91 6.194234 4 C s 95 5.784913 4 C s 149 -5.610493 6 C s Vector 242 Occ=0.000000D+00 E= 1.956758D+00 MO Center= 1.6D-01, 1.5D-01, 2.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 19.307666 6 C s 118 -17.133167 5 C s 334 -9.685343 13 C s 172 -9.202400 7 C s 311 9.086689 12 O s 93 8.115696 4 C py 41 7.601432 2 N s 284 -7.218211 11 O s 120 -6.938057 5 C py 91 6.670793 4 C s Vector 243 Occ=0.000000D+00 E= 1.973461D+00 MO Center= -3.7D-01, 4.1D-01, 1.0D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 9.779057 7 C s 118 9.303307 5 C s 145 -9.042694 6 C s 226 -7.518360 9 C s 254 4.493848 10 N px 284 -4.260617 11 O s 253 4.063527 10 N s 92 -3.983119 4 C px 93 -3.697066 4 C py 146 3.698595 6 C px Vector 244 Occ=0.000000D+00 E= 1.996525D+00 MO Center= 3.9D-01, 2.6D-01, 1.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 8.080725 5 C s 226 4.799237 9 C s 334 -4.791906 13 C s 257 -4.462872 10 N s 37 3.559815 2 N s 92 -3.432209 4 C px 149 3.422576 6 C s 93 3.306584 4 C py 336 3.231534 13 C py 380 -3.176053 15 H s Vector 245 Occ=0.000000D+00 E= 1.997555D+00 MO Center= 7.7D-01, 9.5D-01, 6.0D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.977402 6 C s 227 -2.810590 9 C px 334 2.783771 13 C s 91 -2.722665 4 C s 257 2.532741 10 N s 226 -2.487696 9 C s 336 -2.121882 13 C py 173 -1.928853 7 C px 255 1.795651 10 N py 14 -1.746236 1 O s Vector 246 Occ=0.000000D+00 E= 2.013177D+00 MO Center= -5.0D-01, -3.5D-01, -4.2D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.599034 13 C s 118 -5.453069 5 C s 228 5.283876 9 C py 226 -5.184509 9 C s 229 3.931537 9 C pz 336 3.621963 13 C py 38 -3.481458 2 N px 365 2.884461 14 O s 14 -2.666431 1 O s 254 -2.629733 10 N px Vector 247 Occ=0.000000D+00 E= 2.030460D+00 MO Center= -1.6D-01, -4.5D-01, -2.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 8.167797 5 C s 334 5.488237 13 C s 226 -4.000667 9 C s 227 3.698730 9 C px 41 3.399389 2 N s 92 -3.213300 4 C px 145 -3.200976 6 C s 14 -3.063370 1 O s 172 -2.969002 7 C s 37 -2.830547 2 N s Vector 248 Occ=0.000000D+00 E= 2.059841D+00 MO Center= -2.9D-01, 1.4D+00, 4.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 9.104995 7 C s 227 -9.146638 9 C px 37 4.671088 2 N s 255 4.663079 10 N py 173 -4.533650 7 C px 334 -4.410744 13 C s 256 3.919447 10 N pz 307 -3.734993 12 O s 92 3.339587 4 C px 253 -3.280655 10 N s Vector 249 Occ=0.000000D+00 E= 2.080765D+00 MO Center= -4.2D-01, -3.7D-01, -6.0D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.726497 6 C s 226 6.956021 9 C s 172 -6.211644 7 C s 91 -4.903499 4 C s 228 -4.865484 9 C py 174 3.963437 7 C py 92 -3.871071 4 C px 334 -3.886426 13 C s 336 -3.540620 13 C py 10 -3.186452 1 O s Vector 250 Occ=0.000000D+00 E= 2.093186D+00 MO Center= -2.1D-01, -8.1D-01, -2.3D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 12.682816 7 C s 145 -10.306752 6 C s 226 -8.900643 9 C s 336 8.410293 13 C py 93 8.165510 4 C py 92 -7.445185 4 C px 118 6.784853 5 C s 174 -6.537203 7 C py 38 5.938660 2 N px 228 5.291264 9 C py Vector 251 Occ=0.000000D+00 E= 2.117322D+00 MO Center= -8.6D-02, 9.1D-01, 3.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 4.470896 13 C py 226 -4.027572 9 C s 334 -4.004130 13 C s 91 3.557302 4 C s 253 3.452863 10 N s 257 -3.207768 10 N s 254 3.161031 10 N px 93 2.950469 4 C py 307 -2.796278 12 O s 335 -2.463137 13 C px Vector 252 Occ=0.000000D+00 E= 2.144610D+00 MO Center= 3.3D-01, -1.5D-02, -4.8D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.350238 13 C s 95 4.900780 4 C s 149 -4.670874 6 C s 93 -3.012537 4 C py 118 -2.721861 5 C s 226 -2.684456 9 C s 92 2.068835 4 C px 232 1.966550 9 C py 380 1.942815 15 H s 38 -1.866381 2 N px Vector 253 Occ=0.000000D+00 E= 2.163059D+00 MO Center= 1.2D-01, -1.1D+00, -1.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 9.189024 7 C s 145 -8.175223 6 C s 37 -7.807737 2 N s 118 7.083987 5 C s 227 -5.283176 9 C px 95 -4.252543 4 C s 146 3.883870 6 C px 226 -3.852404 9 C s 120 3.794054 5 C py 149 3.794382 6 C s Vector 254 Occ=0.000000D+00 E= 2.172377D+00 MO Center= 1.0D-01, 7.5D-01, 2.9D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.464712 7 C s 334 -4.880955 13 C s 227 -4.725729 9 C px 91 4.111580 4 C s 226 -3.554762 9 C s 173 -3.241201 7 C px 37 -3.221026 2 N s 149 2.966739 6 C s 95 -2.815478 4 C s 253 2.267212 10 N s Vector 255 Occ=0.000000D+00 E= 2.185453D+00 MO Center= 1.1D-01, -1.1D+00, -5.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 9.049086 4 C px 118 -7.579783 5 C s 37 4.900429 2 N s 39 4.921653 2 N py 119 4.769714 5 C px 334 4.041083 13 C s 336 -4.056918 13 C py 172 -2.860562 7 C s 95 2.511948 4 C s 93 -2.488607 4 C py Vector 256 Occ=0.000000D+00 E= 2.196376D+00 MO Center= -2.4D-02, 1.5D+00, 4.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.260392 9 C s 253 -8.970633 10 N s 334 -8.386342 13 C s 227 -5.171480 9 C px 145 4.324553 6 C s 174 3.246774 7 C py 280 3.255493 11 O s 229 -2.834990 9 C pz 255 2.617021 10 N py 118 -2.544984 5 C s Vector 257 Occ=0.000000D+00 E= 2.253898D+00 MO Center= -4.7D-01, -5.4D-01, -5.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.643057 4 C s 37 -4.919726 2 N s 336 4.934009 13 C py 172 -3.569399 7 C s 149 3.436672 6 C s 95 -3.297588 4 C s 380 -3.080167 15 H s 390 2.392522 16 H s 131 -2.322770 5 C d -2 227 2.235526 9 C px Vector 258 Occ=0.000000D+00 E= 2.270466D+00 MO Center= -8.3D-01, -1.9D+00, -6.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 4.035439 9 C s 91 -2.708794 4 C s 253 -2.249054 10 N s 334 -1.904711 13 C s 149 1.859124 6 C s 336 -1.692843 13 C py 95 -1.627790 4 C s 118 1.429051 5 C s 37 1.322390 2 N s 280 1.035264 11 O s Vector 259 Occ=0.000000D+00 E= 2.311738D+00 MO Center= -3.7D-02, 5.0D-01, 2.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.059488 4 C s 149 -4.885513 6 C s 95 4.582105 4 C s 334 -4.087789 13 C s 336 3.920406 13 C py 172 -3.868843 7 C s 253 3.842989 10 N s 228 -3.627492 9 C py 145 3.562130 6 C s 174 3.047423 7 C py Vector 260 Occ=0.000000D+00 E= 2.343175D+00 MO Center= -4.6D-01, 1.1D+00, -2.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 1.819122 13 C py 227 -1.715984 9 C px 172 1.657650 7 C s 363 -1.606347 14 O py 365 1.525489 14 O s 340 -1.452172 13 C py 118 1.383282 5 C s 145 -1.373977 6 C s 258 -1.344799 10 N px 226 -1.280693 9 C s Vector 261 Occ=0.000000D+00 E= 2.379335D+00 MO Center= -3.5D-01, 9.8D-02, -4.5D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.262979 7 C s 145 -4.754529 6 C s 149 4.167952 6 C s 228 3.569074 9 C py 95 -3.515720 4 C s 253 -3.492062 10 N s 334 3.339275 13 C s 227 -3.248386 9 C px 118 2.635490 5 C s 174 -2.284824 7 C py Vector 262 Occ=0.000000D+00 E= 2.413595D+00 MO Center= -9.0D-01, -2.1D-01, -2.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.465251 13 C s 361 -2.699300 14 O s 227 -2.079622 9 C px 172 1.954904 7 C s 91 -1.917653 4 C s 337 -1.913004 13 C pz 118 1.848956 5 C s 226 -1.786233 9 C s 173 -1.757694 7 C px 149 1.729693 6 C s Vector 263 Occ=0.000000D+00 E= 2.445322D+00 MO Center= 7.8D-01, 6.0D-01, 2.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.751868 13 C s 199 9.186366 8 O s 226 -7.419193 9 C s 91 -6.284022 4 C s 400 -6.244502 17 H s 118 5.147025 5 C s 390 -4.423609 16 H s 228 3.829721 9 C py 380 3.475346 15 H s 162 3.242160 6 C d 2 Vector 264 Occ=0.000000D+00 E= 2.487481D+00 MO Center= -4.0D-01, 4.9D-01, -3.7D-03, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.805213 6 C s 172 2.390837 7 C s 95 -2.337424 4 C s 178 1.515435 7 C py 232 -1.425681 9 C py 400 -1.362329 17 H s 226 -1.332396 9 C s 203 -1.129942 8 O s 337 -1.072386 13 C pz 231 -1.066876 9 C px Vector 265 Occ=0.000000D+00 E= 2.517017D+00 MO Center= -1.5D-01, 2.4D-01, -7.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 361 7.265895 14 O s 172 -5.438039 7 C s 149 -5.128713 6 C s 199 4.855327 8 O s 337 4.255701 13 C pz 420 -4.226222 19 H s 95 4.167104 4 C s 178 -2.848386 7 C py 364 2.815057 14 O pz 227 2.780344 9 C px Vector 266 Occ=0.000000D+00 E= 2.546373D+00 MO Center= 1.3D+00, 1.3D+00, 7.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.952071 7 C s 199 -5.795214 8 O s 203 -5.075375 8 O s 95 -4.576548 4 C s 149 4.192095 6 C s 178 3.537945 7 C py 174 3.314255 7 C py 361 3.294624 14 O s 173 3.034431 7 C px 201 2.910197 8 O py Vector 267 Occ=0.000000D+00 E= 2.560065D+00 MO Center= -3.8D-01, 4.3D-01, -8.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -7.780086 6 C s 95 7.696633 4 C s 226 6.494777 9 C s 336 -6.242190 13 C py 420 5.939809 19 H s 172 -5.049660 7 C s 92 3.985794 4 C px 253 -3.838409 10 N s 199 3.803378 8 O s 231 3.721955 9 C px Vector 268 Occ=0.000000D+00 E= 2.592569D+00 MO Center= 5.5D-01, 8.5D-01, 1.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.045675 7 C s 91 -6.986511 4 C s 334 5.942458 13 C s 226 -5.830275 9 C s 199 -4.337987 8 O s 400 4.278628 17 H s 420 3.238459 19 H s 361 -2.747199 14 O s 390 -2.638880 16 H s 145 -2.547563 6 C s Vector 269 Occ=0.000000D+00 E= 2.632367D+00 MO Center= 1.6D+00, 1.1D+00, 7.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.628692 7 C s 95 -3.865562 4 C s 390 -3.580475 16 H s 149 3.506678 6 C s 189 3.258147 7 C d 2 162 3.066173 6 C d 2 226 -3.003326 9 C s 200 -2.904499 8 O px 380 2.539753 15 H s 147 -2.368806 6 C py Vector 270 Occ=0.000000D+00 E= 2.701916D+00 MO Center= -6.0D-01, -1.3D+00, -3.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.490718 2 N s 10 -5.287754 1 O s 91 -5.217742 4 C s 334 4.914301 13 C s 118 4.630162 5 C s 253 4.277090 10 N s 280 -3.348732 11 O s 12 -3.073990 1 O py 39 -2.707336 2 N py 119 -2.315757 5 C px Vector 271 Occ=0.000000D+00 E= 2.718584D+00 MO Center= -2.0D-01, 8.9D-01, 6.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 -5.884519 12 O s 253 5.633842 10 N s 10 3.201988 1 O s 173 -2.943644 7 C px 255 2.819122 10 N py 257 -2.760773 10 N s 309 2.534105 12 O py 38 -2.497358 2 N px 227 -2.423524 9 C px 118 -2.382991 5 C s Vector 272 Occ=0.000000D+00 E= 2.723170D+00 MO Center= -1.5D+00, -5.6D-01, -3.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 7.624401 2 N s 149 6.246347 6 C s 64 -5.712450 3 O s 95 -5.733595 4 C s 253 -5.634089 10 N s 280 4.964265 11 O s 336 -4.477372 13 C py 65 -3.661704 3 O px 340 -3.178618 13 C py 91 -3.087830 4 C s Vector 273 Occ=0.000000D+00 E= 2.747354D+00 MO Center= -9.8D-01, 9.9D-01, 2.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.649601 4 C s 149 -9.025152 6 C s 172 -5.928902 7 C s 280 -5.883214 11 O s 254 -5.320345 10 N px 307 5.015699 12 O s 334 4.901582 13 C s 118 -4.846761 5 C s 227 4.559251 9 C px 256 -4.046382 10 N pz Vector 274 Occ=0.000000D+00 E= 2.782396D+00 MO Center= -3.0D-01, -1.1D+00, -2.1D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.610859 4 C s 149 -7.606221 6 C s 38 -5.416882 2 N px 10 4.687749 1 O s 64 -4.443263 3 O s 39 4.339953 2 N py 14 3.527598 1 O s 92 3.351771 4 C px 231 3.130027 9 C px 178 -2.965495 7 C py Vector 275 Occ=0.000000D+00 E= 2.822260D+00 MO Center= 1.7D-01, 2.6D-01, 2.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.215684 13 C s 95 -6.417906 4 C s 149 5.644733 6 C s 92 4.564553 4 C px 226 -4.418894 9 C s 39 3.416103 2 N py 93 -3.402885 4 C py 91 -3.366953 4 C s 38 -3.280476 2 N px 10 3.243849 1 O s Vector 276 Occ=0.000000D+00 E= 2.850309D+00 MO Center= -4.1D-02, 4.3D-03, 2.1D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.919166 10 N s 41 4.659708 2 N s 149 -4.450060 6 C s 334 3.663220 13 C s 95 2.667193 4 C s 226 -2.645896 9 C s 91 -2.169541 4 C s 390 -2.099763 16 H s 14 -2.045823 1 O s 284 -1.915206 11 O s Vector 277 Occ=0.000000D+00 E= 2.866675D+00 MO Center= -6.0D-01, -5.1D-01, -8.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.617923 2 N s 257 -6.185521 10 N s 95 3.988043 4 C s 91 -3.868333 4 C s 68 -3.823545 3 O s 149 -3.724291 6 C s 336 -3.291362 13 C py 284 2.806325 11 O s 340 2.530361 13 C py 97 2.479300 4 C py Vector 278 Occ=0.000000D+00 E= 2.928943D+00 MO Center= 1.6D+00, -3.2D-01, 4.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.245057 1 O s 41 -3.244340 2 N s 380 -3.202801 15 H s 334 -2.786128 13 C s 91 2.145433 4 C s 257 -2.150316 10 N s 145 2.133341 6 C s 390 -2.081879 16 H s 172 -2.000940 7 C s 120 -1.740691 5 C py Vector 279 Occ=0.000000D+00 E= 2.932336D+00 MO Center= 9.1D-01, -4.8D-01, 4.8D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.713071 10 N s 41 2.687270 2 N s 95 -2.661437 4 C s 334 -2.368998 13 C s 284 -1.946457 11 O s 149 1.783087 6 C s 361 1.675728 14 O s 68 -1.481838 3 O s 335 -1.389628 13 C px 226 -1.302970 9 C s Vector 280 Occ=0.000000D+00 E= 3.008221D+00 MO Center= 1.0D+00, 3.1D-01, 3.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.747370 6 C s 226 3.682557 9 C s 95 -3.312870 4 C s 257 -2.668908 10 N s 172 -2.449543 7 C s 91 1.953778 4 C s 231 -1.889338 9 C px 253 -1.570918 10 N s 334 -1.439545 13 C s 118 -1.404511 5 C s Vector 281 Occ=0.000000D+00 E= 3.010361D+00 MO Center= 7.5D-01, 1.0D-01, -1.1D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.934459 4 C s 149 -5.747345 6 C s 340 4.121765 13 C py 226 -3.941218 9 C s 334 3.051370 13 C s 173 -2.758342 7 C px 14 2.711866 1 O s 41 -2.545623 2 N s 253 2.281248 10 N s 257 2.258303 10 N s Vector 282 Occ=0.000000D+00 E= 3.030351D+00 MO Center= 7.3D-01, 1.3D-03, 3.5D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.972661 7 C s 334 -4.954616 13 C s 226 -4.174136 9 C s 118 3.576883 5 C s 227 -2.662184 9 C px 92 -2.562322 4 C px 173 -2.470318 7 C px 146 2.293460 6 C px 257 2.251176 10 N s 340 -2.244564 13 C py Vector 283 Occ=0.000000D+00 E= 3.042701D+00 MO Center= 4.5D-01, 5.3D-02, -1.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.468080 13 C s 145 -5.136745 6 C s 91 -4.943043 4 C s 93 -4.065551 4 C py 120 3.147882 5 C py 118 2.562788 5 C s 227 2.059617 9 C px 336 -2.006046 13 C py 174 -1.963471 7 C py 172 -1.892154 7 C s Vector 284 Occ=0.000000D+00 E= 3.124782D+00 MO Center= 1.4D-01, -2.3D-02, 4.9D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.839437 4 C s 149 -2.853393 6 C s 227 1.717731 9 C px 361 1.444603 14 O s 254 -1.179592 10 N px 256 -1.171936 10 N pz 231 1.054375 9 C px 336 1.048982 13 C py 90 -1.042007 4 C pz 225 1.007490 9 C pz Vector 285 Occ=0.000000D+00 E= 3.197257D+00 MO Center= 1.0D+00, -3.7D-01, 1.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.219552 7 C s 334 -3.488765 13 C s 146 2.512060 6 C px 199 -2.481779 8 O s 340 2.458187 13 C py 119 -2.343086 5 C px 232 -2.082969 9 C py 253 2.010390 10 N s 91 -1.958466 4 C s 42 -1.796764 2 N px Vector 286 Occ=0.000000D+00 E= 3.213000D+00 MO Center= 1.4D+00, -6.5D-01, 1.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.689888 6 C s 91 4.455407 4 C s 120 -4.294126 5 C py 118 -4.110431 5 C s 146 -3.947918 6 C px 257 2.418121 10 N s 336 2.334268 13 C py 172 -2.223746 7 C s 93 2.201467 4 C py 104 1.856655 4 C d -2 Vector 287 Occ=0.000000D+00 E= 3.242427D+00 MO Center= 9.7D-01, -2.0D-01, 2.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.989636 4 C s 118 -1.960725 5 C s 334 -1.801063 13 C s 257 1.752094 10 N s 145 1.723630 6 C s 120 -1.518287 5 C py 93 1.434321 4 C py 336 1.367616 13 C py 361 1.302686 14 O s 337 1.266866 13 C pz Vector 288 Occ=0.000000D+00 E= 3.295109D+00 MO Center= 3.5D-01, 9.6D-02, 4.0D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.231975 13 C s 226 -5.039396 9 C s 172 3.910267 7 C s 410 -2.828033 18 H s 228 2.762923 9 C py 149 2.600688 6 C s 336 2.323785 13 C py 95 -2.308525 4 C s 146 2.142184 6 C px 174 -2.019285 7 C py Vector 289 Occ=0.000000D+00 E= 3.355494D+00 MO Center= 5.3D-01, -3.5D-01, 9.5D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.127973 13 C s 410 -2.895043 18 H s 145 -2.468630 6 C s 335 -2.358177 13 C px 226 -2.187933 9 C s 172 2.142494 7 C s 37 -1.260644 2 N s 380 1.234317 15 H s 174 -1.000912 7 C py 118 0.991827 5 C s Vector 290 Occ=0.000000D+00 E= 3.385127D+00 MO Center= 1.1D+00, -4.4D-01, 1.9D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 3.145313 5 C s 410 -2.631541 18 H s 91 -2.000989 4 C s 146 1.936880 6 C px 335 -1.917293 13 C px 226 -1.885669 9 C s 145 -1.863989 6 C s 172 1.632132 7 C s 120 1.380822 5 C py 173 -1.357927 7 C px Vector 291 Occ=0.000000D+00 E= 3.399016D+00 MO Center= 4.1D-01, -4.6D-01, 3.0D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.028470 13 C s 336 4.736266 13 C py 145 -4.107876 6 C s 174 -3.456252 7 C py 410 -3.468010 18 H s 228 3.405475 9 C py 227 3.285052 9 C px 226 -3.237531 9 C s 229 2.884130 9 C pz 337 2.437320 13 C pz Vector 292 Occ=0.000000D+00 E= 3.429325D+00 MO Center= 6.4D-01, -1.0D-01, 1.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.204717 4 C s 226 -2.679792 9 C s 37 -2.504324 2 N s 253 2.240956 10 N s 97 -1.087419 4 C py 340 1.069963 13 C py 185 -1.064531 7 C d -2 131 -1.011346 5 C d -2 332 1.011350 13 C py 89 -0.986095 4 C py Vector 293 Occ=0.000000D+00 E= 3.437802D+00 MO Center= 7.7D-01, -3.1D-01, 1.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 5.240392 13 C s 149 -3.691505 6 C s 95 3.525518 4 C s 226 -3.378404 9 C s 145 -3.134717 6 C s 93 -2.181912 4 C py 91 -2.000764 4 C s 232 1.913368 9 C py 178 -1.695842 7 C py 162 1.460957 6 C d 2 Vector 294 Occ=0.000000D+00 E= 3.459526D+00 MO Center= 8.6D-01, -2.2D-01, 1.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -4.404644 5 C s 91 4.214979 4 C s 92 2.577655 4 C px 119 2.121594 5 C px 390 1.685724 16 H s 172 -1.580269 7 C s 146 -1.570958 6 C px 95 1.444695 4 C s 174 1.181220 7 C py 185 1.130908 7 C d -2 Vector 295 Occ=0.000000D+00 E= 3.486642D+00 MO Center= 1.2D+00, -8.4D-01, 9.2D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -4.113501 9 C s 118 3.940693 5 C s 145 3.589807 6 C s 93 3.116293 4 C py 334 -2.902483 13 C s 173 -2.769975 7 C px 336 2.628236 13 C py 92 -2.091514 4 C px 380 -2.072726 15 H s 150 1.745464 6 C px Vector 296 Occ=0.000000D+00 E= 3.501087D+00 MO Center= 7.3D-01, -4.1D-01, 1.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.265630 5 C s 92 -3.096255 4 C px 93 2.775435 4 C py 336 2.755866 13 C py 41 1.771876 2 N s 410 -1.718976 18 H s 39 -1.679558 2 N py 37 -1.664921 2 N s 119 -1.616570 5 C px 14 -1.536246 1 O s Vector 297 Occ=0.000000D+00 E= 3.521716D+00 MO Center= 5.1D-01, -3.1D-02, 1.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.599238 4 C s 149 -3.337428 6 C s 91 -3.188130 4 C s 227 2.971663 9 C px 173 2.696995 7 C px 334 2.662552 13 C s 337 2.052685 13 C pz 253 2.036842 10 N s 172 -1.829445 7 C s 231 1.745122 9 C px Vector 298 Occ=0.000000D+00 E= 3.546255D+00 MO Center= 5.2D-01, -3.0D-01, 3.7D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 337 2.369336 13 C pz 118 2.357524 5 C s 199 1.864944 8 O s 145 -1.823483 6 C s 162 1.812653 6 C d 2 334 1.763985 13 C s 91 -1.738840 4 C s 131 1.681206 5 C d -2 226 -1.665504 9 C s 104 1.627858 4 C d -2 Vector 299 Occ=0.000000D+00 E= 3.562635D+00 MO Center= 6.1D-01, -1.3D-01, 1.5D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.039931 4 C s 118 -5.025238 5 C s 172 -3.928662 7 C s 334 3.498792 13 C s 119 2.803683 5 C px 95 -2.319896 4 C s 146 -2.251373 6 C px 92 2.167171 4 C px 149 2.138916 6 C s 410 -1.874949 18 H s Vector 300 Occ=0.000000D+00 E= 3.593330D+00 MO Center= 9.6D-01, -1.1D-01, 2.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.355190 6 C s 172 -3.705963 7 C s 199 3.023553 8 O s 173 -2.526914 7 C px 226 -2.328872 9 C s 253 2.140426 10 N s 41 1.743103 2 N s 124 -1.708396 5 C py 410 1.698184 18 H s 390 -1.628250 16 H s Vector 301 Occ=0.000000D+00 E= 3.613401D+00 MO Center= 1.0D+00, -1.0D-01, 2.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.486976 6 C s 95 4.367205 4 C s 228 -2.959067 9 C py 41 -2.726425 2 N s 174 2.694874 7 C py 172 -2.544465 7 C s 257 2.309537 10 N s 203 -1.713586 8 O s 334 -1.711169 13 C s 177 1.677154 7 C px Vector 302 Occ=0.000000D+00 E= 3.646298D+00 MO Center= 9.1D-01, -3.3D-02, 2.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.203810 6 C s 149 -3.983195 6 C s 95 3.762496 4 C s 172 -2.945579 7 C s 146 -2.677382 6 C px 174 1.799849 7 C py 178 -1.563817 7 C py 227 -1.488599 9 C px 123 1.464603 5 C px 177 1.437709 7 C px Vector 303 Occ=0.000000D+00 E= 3.683898D+00 MO Center= 8.7D-01, -4.1D-01, 8.7D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.491721 4 C s 118 -2.174648 5 C s 95 -2.100902 4 C s 149 1.943557 6 C s 336 1.714781 13 C py 227 1.332406 9 C px 335 -1.270128 13 C px 172 -1.199322 7 C s 410 -1.083765 18 H s 37 -0.994895 2 N s Vector 304 Occ=0.000000D+00 E= 3.690928D+00 MO Center= 3.0D-01, -8.3D-02, -1.6D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.211144 6 C s 95 -3.916495 4 C s 91 3.640161 4 C s 227 -3.504262 9 C px 253 -3.068330 10 N s 37 -2.472300 2 N s 226 2.357659 9 C s 337 -2.219082 13 C pz 365 -2.180897 14 O s 172 2.055916 7 C s Vector 305 Occ=0.000000D+00 E= 3.694913D+00 MO Center= 1.2D+00, -1.4D-01, 2.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 2.902613 4 C px 226 2.786380 9 C s 145 -2.592413 6 C s 336 -2.370109 13 C py 149 2.224849 6 C s 91 1.968685 4 C s 95 -1.809099 4 C s 120 1.738450 5 C py 228 -1.703109 9 C py 93 -1.589864 4 C py Vector 306 Occ=0.000000D+00 E= 3.720851D+00 MO Center= 8.4D-01, -3.7D-01, 1.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -7.997235 6 C s 118 7.320941 5 C s 226 3.964887 9 C s 149 2.886873 6 C s 120 2.775664 5 C py 95 -2.387248 4 C s 146 2.370418 6 C px 91 -2.098353 4 C s 410 -1.655567 18 H s 257 -1.586911 10 N s Vector 307 Occ=0.000000D+00 E= 3.755347D+00 MO Center= 6.1D-01, -4.3D-01, 8.6D-03, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.387642 5 C s 95 4.897974 4 C s 91 -4.659512 4 C s 149 -4.245302 6 C s 41 -2.377267 2 N s 334 2.374066 13 C s 226 -2.140973 9 C s 340 2.129176 13 C py 93 -1.956316 4 C py 231 1.813707 9 C px Vector 308 Occ=0.000000D+00 E= 3.761003D+00 MO Center= 7.1D-01, -1.9D-01, 1.5D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 6.195632 6 C s 118 -3.681243 5 C s 172 -2.702522 7 C s 146 -2.022922 6 C px 174 1.831393 7 C py 41 1.767201 2 N s 120 -1.705944 5 C py 149 -1.471537 6 C s 257 1.412283 10 N s 91 -1.157153 4 C s Vector 309 Occ=0.000000D+00 E= 3.767969D+00 MO Center= 2.4D-02, 3.3D-02, -1.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 4.032713 13 C py 93 3.486061 4 C py 172 -2.947934 7 C s 227 2.896667 9 C px 91 2.758530 4 C s 92 -2.415062 4 C px 229 2.127243 9 C pz 228 1.926943 9 C py 226 -1.877640 9 C s 120 -1.800502 5 C py Vector 310 Occ=0.000000D+00 E= 3.786434D+00 MO Center= 3.0D-01, -2.6D-01, -1.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.849039 13 C s 226 -5.091917 9 C s 337 3.891694 13 C pz 149 -3.592207 6 C s 410 -3.608162 18 H s 95 3.212242 4 C s 361 2.669055 14 O s 91 -2.240285 4 C s 333 1.914746 13 C pz 231 1.525303 9 C px Vector 311 Occ=0.000000D+00 E= 3.807521D+00 MO Center= 5.2D-01, 2.0D-02, 2.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.569786 5 C s 172 -6.543118 7 C s 92 -5.699530 4 C px 336 4.922907 13 C py 227 3.859797 9 C px 119 -2.937915 5 C px 145 2.251764 6 C s 93 1.917631 4 C py 229 1.883048 9 C pz 226 -1.768917 9 C s Vector 312 Occ=0.000000D+00 E= 3.830937D+00 MO Center= 6.7D-01, -6.7D-01, -2.0D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.648430 4 C s 172 2.517986 7 C s 118 -2.453433 5 C s 334 -2.017671 13 C s 174 -1.747645 7 C py 149 -1.582815 6 C s 410 1.573920 18 H s 147 -1.565561 6 C py 120 -1.506016 5 C py 226 -1.271812 9 C s Vector 313 Occ=0.000000D+00 E= 3.834204D+00 MO Center= 3.2D-01, -1.6D-01, 6.2D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.541703 4 C s 336 2.860294 13 C py 334 -2.788557 13 C s 172 -2.467662 7 C s 227 2.469983 9 C px 93 2.178212 4 C py 41 -1.499173 2 N s 410 1.429910 18 H s 175 1.163302 7 C pz 332 1.083932 13 C py Vector 314 Occ=0.000000D+00 E= 3.856473D+00 MO Center= 7.1D-01, -4.2D-01, 5.6D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -7.014067 9 C s 91 6.767570 4 C s 172 4.407155 7 C s 119 3.209908 5 C px 41 -2.682189 2 N s 227 -2.681698 9 C px 145 -2.581917 6 C s 173 -2.440835 7 C px 92 1.949976 4 C px 118 -1.929868 5 C s Vector 315 Occ=0.000000D+00 E= 3.868346D+00 MO Center= 5.5D-01, 4.0D-01, 2.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.098207 7 C s 226 -7.024769 9 C s 145 -6.172260 6 C s 334 5.714355 13 C s 118 4.704319 5 C s 174 -3.791799 7 C py 228 2.935239 9 C py 91 -2.476135 4 C s 92 -2.427618 4 C px 146 2.427918 6 C px Vector 316 Occ=0.000000D+00 E= 3.919825D+00 MO Center= 1.3D+00, 2.2D-01, 4.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.416343 4 C s 172 2.370704 7 C s 334 -1.985288 13 C s 226 -1.714781 9 C s 227 -1.446631 9 C px 118 -1.382783 5 C s 173 -1.242637 7 C px 149 1.198324 6 C s 95 -1.078395 4 C s 120 -0.973883 5 C py Vector 317 Occ=0.000000D+00 E= 3.931193D+00 MO Center= 8.3D-01, -1.0D-03, 2.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -6.207649 9 C s 145 -6.167520 6 C s 334 6.107541 13 C s 172 5.925823 7 C s 118 5.680903 5 C s 91 -3.461332 4 C s 174 -3.248898 7 C py 228 2.921973 9 C py 146 2.804929 6 C px 390 -2.738317 16 H s Vector 318 Occ=0.000000D+00 E= 3.964425D+00 MO Center= 8.4D-01, 6.3D-01, 4.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.253153 13 C s 95 3.437848 4 C s 149 -3.016108 6 C s 91 -2.002413 4 C s 172 -1.796173 7 C s 173 1.639516 7 C px 231 1.641827 9 C px 199 -1.577177 8 O s 118 1.524054 5 C s 150 1.394390 6 C px Vector 319 Occ=0.000000D+00 E= 3.982053D+00 MO Center= 2.4D-01, -4.8D-01, -4.7D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.231273 6 C s 95 3.163817 4 C s 334 2.249899 13 C s 172 2.112450 7 C s 91 -1.764648 4 C s 335 1.742684 13 C px 145 -1.643176 6 C s 108 1.494059 4 C d 2 231 1.172421 9 C px 226 -1.158132 9 C s Vector 320 Occ=0.000000D+00 E= 4.012523D+00 MO Center= -2.9D-01, -6.5D-01, -3.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.961102 6 C s 95 2.853256 4 C s 227 2.030648 9 C px 334 1.854461 13 C s 336 1.836885 13 C py 91 1.775583 4 C s 173 1.692053 7 C px 226 -1.571712 9 C s 253 1.374635 10 N s 41 -1.329628 2 N s Vector 321 Occ=0.000000D+00 E= 4.013672D+00 MO Center= 1.1D-01, 5.8D-01, 2.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -3.940466 9 C s 95 3.722916 4 C s 172 3.737774 7 C s 149 -3.713348 6 C s 118 2.832899 5 C s 145 -2.130927 6 C s 119 -2.092471 5 C px 91 -2.020754 4 C s 41 -1.856283 2 N s 232 1.863382 9 C py Vector 322 Occ=0.000000D+00 E= 4.035421D+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 ----- ------------ --------------- ----- ------------ --------------- 95 4.121517 4 C s 149 -4.139350 6 C s 226 3.732653 9 C s 334 -3.345158 13 C s 162 3.082600 6 C d 2 232 2.880261 9 C py 380 2.363010 15 H s 91 2.320719 4 C s 135 2.258842 5 C d 2 145 2.144402 6 C s Vector 323 Occ=0.000000D+00 E= 4.082689D+00 MO Center= -5.3D-01, 2.6D-01, -8.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.374863 13 C s 227 2.550884 9 C px 91 2.375598 4 C s 226 -2.016562 9 C s 149 1.806218 6 C s 253 1.773907 10 N s 229 1.713398 9 C pz 95 -1.690123 4 C s 119 1.514242 5 C px 172 -1.482064 7 C s Vector 324 Occ=0.000000D+00 E= 4.086679D+00 MO Center= 6.0D-01, 2.3D-01, 2.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.564899 13 C s 118 -3.235543 5 C s 227 2.995174 9 C px 173 2.854053 7 C px 147 -2.558283 6 C py 95 2.505037 4 C s 149 -2.515468 6 C s 203 -2.075057 8 O s 239 -1.879358 9 C d -2 340 1.784957 13 C py Vector 325 Occ=0.000000D+00 E= 4.102559D+00 MO Center= 1.5D+00, -3.5D-01, 2.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 2.563929 6 C s 226 2.155807 9 C s 118 -1.817180 5 C s 172 -1.765806 7 C s 173 1.397932 7 C px 147 -1.224466 6 C py 390 -1.166124 16 H s 380 -1.130239 15 H s 149 -1.045594 6 C s 257 0.979822 10 N s Vector 326 Occ=0.000000D+00 E= 4.111919D+00 MO Center= 1.6D+00, -4.5D-01, 2.0D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 2.672596 7 C s 145 -2.425418 6 C s 118 1.645551 5 C s 41 1.604666 2 N s 92 -1.591589 4 C px 334 -1.519407 13 C s 380 1.521471 15 H s 93 1.174112 4 C py 91 -1.091817 4 C s 226 -1.090519 9 C s Vector 327 Occ=0.000000D+00 E= 4.126728D+00 MO Center= 2.7D-01, 2.2D-01, -8.7D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.893320 6 C s 95 -5.330925 4 C s 334 3.759219 13 C s 227 1.940641 9 C px 340 -1.876382 13 C py 178 1.776436 7 C py 231 -1.716305 9 C px 93 -1.657898 4 C py 390 1.657302 16 H s 92 1.613167 4 C px Vector 328 Occ=0.000000D+00 E= 4.155517D+00 MO Center= 1.6D+00, -1.5D+00, 3.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.357644 6 C s 95 -2.124847 4 C s 334 1.188617 13 C s 253 -1.119023 10 N s 177 -1.112372 7 C px 227 -1.014302 9 C px 93 -0.897341 4 C py 385 -0.879197 15 H pz 97 -0.863922 4 C py 145 0.856615 6 C s Vector 329 Occ=0.000000D+00 E= 4.168473D+00 MO Center= 8.1D-01, -5.0D-01, 8.6D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.408214 6 C s 95 -2.370508 4 C s 257 -2.266744 10 N s 173 -1.816449 7 C px 227 -1.766552 9 C px 253 -1.701653 10 N s 118 -1.636062 5 C s 177 -1.617082 7 C px 226 1.602795 9 C s 239 -1.536840 9 C d -2 Vector 330 Occ=0.000000D+00 E= 4.204168D+00 MO Center= 1.2D+00, 4.5D-01, 4.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 -3.804291 7 C s 91 3.635324 4 C s 226 2.961816 9 C s 334 -2.826327 13 C s 95 -2.685315 4 C s 228 -2.604841 9 C py 257 2.518563 10 N s 37 -2.448778 2 N s 149 2.322942 6 C s 118 -1.897354 5 C s Vector 331 Occ=0.000000D+00 E= 4.243002D+00 MO Center= -2.9D-01, 2.5D-01, -4.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.925035 4 C s 118 -3.175638 5 C s 334 -3.089048 13 C s 149 2.624552 6 C s 95 -2.410440 4 C s 253 2.351793 10 N s 228 -1.927130 9 C py 37 -1.669511 2 N s 145 1.657055 6 C s 172 1.606227 7 C s Vector 332 Occ=0.000000D+00 E= 4.278061D+00 MO Center= 4.0D-01, -1.4D-01, 9.5D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 2.986586 6 C s 91 2.309789 4 C s 334 -2.166240 13 C s 335 -1.979970 13 C px 41 -1.785305 2 N s 172 -1.574666 7 C s 337 -1.500920 13 C pz 93 1.461971 4 C py 37 1.329789 2 N s 174 1.313159 7 C py Vector 333 Occ=0.000000D+00 E= 4.299754D+00 MO Center= 4.7D-01, 3.9D-01, -8.4D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.017841 7 C s 226 -6.346037 9 C s 91 -3.044649 4 C s 380 2.414870 15 H s 334 2.378117 13 C s 335 2.287097 13 C px 41 2.258652 2 N s 145 -2.068771 6 C s 199 -1.933079 8 O s 253 1.728578 10 N s Vector 334 Occ=0.000000D+00 E= 4.354422D+00 MO Center= 1.2D+00, 7.4D-01, 5.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.413286 6 C s 95 4.224649 4 C s 145 -3.530314 6 C s 150 2.086547 6 C px 118 2.067180 5 C s 178 -2.043295 7 C py 401 -1.985914 17 H s 203 1.931918 8 O s 231 1.772624 9 C px 162 -1.704867 6 C d 2 Vector 335 Occ=0.000000D+00 E= 4.365301D+00 MO Center= 1.7D-01, -6.1D-01, -1.7D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.243876 6 C s 118 -6.555269 5 C s 172 -5.787156 7 C s 334 -5.557939 13 C s 226 5.236941 9 C s 91 4.401779 4 C s 174 2.804213 7 C py 146 -2.560645 6 C px 228 -2.516380 9 C py 120 -2.451357 5 C py Vector 336 Occ=0.000000D+00 E= 4.392383D+00 MO Center= 6.0D-01, 3.0D-01, 2.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.537902 6 C s 95 4.535478 4 C s 149 -4.202629 6 C s 118 -3.726260 5 C s 390 -3.029703 16 H s 162 2.785839 6 C d 2 91 2.362256 4 C s 185 -2.068081 7 C d -2 120 -1.992987 5 C py 93 1.928093 4 C py Vector 337 Occ=0.000000D+00 E= 4.418252D+00 MO Center= -7.6D-01, 6.7D-01, -9.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.448457 6 C s 95 5.217337 4 C s 118 -4.498894 5 C s 226 4.490263 9 C s 91 2.728118 4 C s 173 2.472714 7 C px 172 -2.248260 7 C s 334 -2.197585 13 C s 177 1.899901 7 C px 421 -1.901844 19 H s Vector 338 Occ=0.000000D+00 E= 4.428522D+00 MO Center= 8.2D-01, -7.2D-01, -1.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.358393 7 C s 118 4.541311 5 C s 119 -3.702110 5 C px 92 -3.273455 4 C px 145 -3.147853 6 C s 147 -2.771374 6 C py 91 -2.714363 4 C s 226 -2.197987 9 C s 336 2.191218 13 C py 93 1.672144 4 C py Vector 339 Occ=0.000000D+00 E= 4.452570D+00 MO Center= 9.7D-01, -1.4D-01, -8.1D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.304517 4 C s 173 -5.205848 7 C px 226 -4.726825 9 C s 147 4.684224 6 C py 119 3.706876 5 C px 145 3.226335 6 C s 174 2.992140 7 C py 227 -2.868673 9 C px 118 -2.285409 5 C s 92 2.217476 4 C px Vector 340 Occ=0.000000D+00 E= 4.501342D+00 MO Center= -8.8D-01, -9.8D-02, 2.8D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 7.721806 13 C py 91 6.747409 4 C s 93 4.816589 4 C py 95 -4.051657 4 C s 227 3.689317 9 C px 149 3.434991 6 C s 335 -3.219654 13 C px 120 -2.324259 5 C py 172 -2.244214 7 C s 92 -2.180332 4 C px Vector 341 Occ=0.000000D+00 E= 4.537913D+00 MO Center= 9.5D-01, 2.4D-01, 3.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.690959 5 C s 145 -4.640233 6 C s 173 -4.494654 7 C px 226 -4.122353 9 C s 147 4.066514 6 C py 172 3.703452 7 C s 227 -3.590572 9 C px 119 2.738208 5 C px 120 2.664155 5 C py 174 2.362311 7 C py Vector 342 Occ=0.000000D+00 E= 4.625138D+00 MO Center= -5.4D-02, -2.3D-01, 1.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 2.975377 4 C px 336 -2.491568 13 C py 173 -2.407273 7 C px 119 2.394002 5 C px 177 -1.833961 7 C px 227 -1.787949 9 C px 258 -1.795608 10 N px 93 -1.735567 4 C py 147 1.597127 6 C py 311 1.581490 12 O s Vector 343 Occ=0.000000D+00 E= 4.657800D+00 MO Center= -1.6D-01, 8.1D-02, 1.7D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.472151 13 C s 145 -2.625410 6 C s 119 2.336505 5 C px 95 -2.272516 4 C s 149 2.201684 6 C s 284 2.210968 11 O s 185 -1.988024 7 C d -2 14 -1.899200 1 O s 227 1.798874 9 C px 93 -1.726230 4 C py Vector 344 Occ=0.000000D+00 E= 4.698063D+00 MO Center= -4.1D-02, -3.6D-01, -3.5D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.423347 6 C s 149 -2.088115 6 C s 95 2.068694 4 C s 336 1.925489 13 C py 231 1.907920 9 C px 390 -1.868072 16 H s 14 1.560572 1 O s 42 -1.553843 2 N px 150 1.419703 6 C px 334 -1.392577 13 C s Vector 345 Occ=0.000000D+00 E= 4.761836D+00 MO Center= 7.3D-01, -8.5D-01, 9.2D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.793931 5 C s 95 5.006128 4 C s 149 -4.989078 6 C s 145 -4.253252 6 C s 91 -4.194602 4 C s 380 -3.723250 15 H s 131 -2.514303 5 C d -2 174 -2.246118 7 C py 178 -2.064051 7 C py 162 -1.942610 6 C d 2 Vector 346 Occ=0.000000D+00 E= 4.898864D+00 MO Center= 3.3D-01, 7.4D-01, 4.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 6.127210 9 C s 253 -4.054862 10 N s 145 -3.044229 6 C s 150 -2.203839 6 C px 334 -2.129325 13 C s 91 2.110568 4 C s 390 2.082661 16 H s 257 -1.980148 10 N s 149 1.867053 6 C s 95 -1.743716 4 C s Vector 347 Occ=0.000000D+00 E= 4.901461D+00 MO Center= -5.2D-01, -9.9D-01, -2.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.899040 4 C s 37 -3.725790 2 N s 95 -3.440808 4 C s 149 3.122268 6 C s 226 -2.658577 9 C s 253 2.562054 10 N s 334 -1.573105 13 C s 89 -1.505930 4 C py 39 -1.433214 2 N py 231 -1.264407 9 C px Vector 348 Occ=0.000000D+00 E= 5.029568D+00 MO Center= -4.6D-01, 7.0D-01, 2.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.123179 9 C s 334 -2.262281 13 C s 91 1.789486 4 C s 145 1.450742 6 C s 253 -1.380101 10 N s 149 1.102161 6 C s 337 -1.009417 13 C pz 118 -0.979757 5 C s 120 -0.967767 5 C py 124 -0.907784 5 C py Vector 349 Occ=0.000000D+00 E= 5.039056D+00 MO Center= -6.5D-01, -1.5D+00, -4.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.690289 4 C s 149 -1.637522 6 C s 226 -1.005894 9 C s 48 0.853586 2 N d 1 172 0.845842 7 C s 53 -0.823495 2 N d 1 37 -0.743348 2 N s 91 0.639016 4 C s 178 -0.587357 7 C py 231 0.573541 9 C px Vector 350 Occ=0.000000D+00 E= 5.053228D+00 MO Center= 6.6D-01, -3.5D-01, 2.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.137195 6 C s 334 -3.943750 13 C s 174 2.135189 7 C py 91 2.123514 4 C s 149 1.840331 6 C s 228 -1.658286 9 C py 226 1.565767 9 C s 172 -1.381992 7 C s 257 1.348048 10 N s 124 -1.297099 5 C py Vector 351 Occ=0.000000D+00 E= 5.068331D+00 MO Center= -6.7D-01, -2.7D-01, -5.2D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.014061 9 C s 95 1.942453 4 C s 149 -1.901466 6 C s 172 -1.902049 7 C s 253 -0.834082 10 N s 227 0.782243 9 C px 334 0.766402 13 C s 37 0.744952 2 N s 91 -0.717173 4 C s 92 0.707781 4 C px Vector 352 Occ=0.000000D+00 E= 5.073279D+00 MO Center= -4.0D-01, 7.3D-02, 1.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.681283 7 C s 226 -1.253167 9 C s 145 -1.003921 6 C s 410 0.998312 18 H s 227 -0.860557 9 C px 334 -0.850717 13 C s 411 0.732461 18 H s 124 0.698533 5 C py 232 0.642702 9 C py 173 -0.618066 7 C px Vector 353 Occ=0.000000D+00 E= 5.189090D+00 MO Center= 1.2D+00, 1.6D+00, 9.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.741208 4 C s 149 -2.552894 6 C s 340 1.192977 13 C py 198 1.108491 8 O pz 179 -1.099147 7 C pz 177 0.944476 7 C px 311 -0.929700 12 O s 233 0.904078 9 C pz 194 -0.888282 8 O pz 202 -0.847740 8 O pz Vector 354 Occ=0.000000D+00 E= 5.206196D+00 MO Center= 5.3D-01, -1.3D+00, -1.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.207028 5 C s 226 -1.599107 9 C s 14 1.484462 1 O s 145 -1.423638 6 C s 124 -1.329310 5 C py 336 1.298196 13 C py 334 -1.174015 13 C s 68 -1.074821 3 O s 332 1.074652 13 C py 172 1.043369 7 C s Vector 355 Occ=0.000000D+00 E= 5.219894D+00 MO Center= -1.9D-01, -5.6D-01, 1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.698183 6 C s 95 2.583982 4 C s 231 1.233164 9 C px 233 1.009746 9 C pz 9 0.979362 1 O pz 178 -0.815988 7 C py 5 -0.798808 1 O pz 179 -0.783045 7 C pz 306 -0.635180 12 O pz 13 -0.614985 1 O pz Vector 356 Occ=0.000000D+00 E= 5.224559D+00 MO Center= 2.0D-01, 9.4D-03, 2.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 1.376004 12 O s 336 -1.177029 13 C py 259 -1.074775 10 N py 341 -1.062843 13 C pz 226 1.004679 9 C s 233 0.980566 9 C pz 143 0.926539 6 C py 92 0.913609 4 C px 332 -0.888708 13 C py 91 -0.863376 4 C s Vector 357 Occ=0.000000D+00 E= 5.228840D+00 MO Center= -3.0D-01, 7.8D-02, 2.1D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.697413 4 C s 149 -2.649753 6 C s 226 -1.497354 9 C s 336 1.224722 13 C py 91 1.118261 4 C s 92 -1.042235 4 C px 178 -0.936333 7 C py 37 -0.915894 2 N s 253 0.860464 10 N s 332 0.844762 13 C py Vector 358 Occ=0.000000D+00 E= 5.239269D+00 MO Center= -8.8D-01, -1.1D+00, -3.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.863347 4 C s 149 -2.746215 6 C s 68 1.651616 3 O s 226 -1.428614 9 C s 42 1.395064 2 N px 91 1.396639 4 C s 336 1.266415 13 C py 232 1.137274 9 C py 177 1.097841 7 C px 124 1.058942 5 C py Vector 359 Occ=0.000000D+00 E= 5.247627D+00 MO Center= -1.5D+00, -9.0D-01, -4.5D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.210608 6 C s 95 4.176554 4 C s 178 -1.738985 7 C py 68 1.526525 3 O s 232 1.411533 9 C py 118 -1.371432 5 C s 177 1.307904 7 C px 284 1.287320 11 O s 41 -1.274981 2 N s 231 1.255007 9 C px Vector 360 Occ=0.000000D+00 E= 5.262369D+00 MO Center= -1.2D+00, 1.1D+00, 1.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.165617 3 O s 42 1.776946 2 N px 14 -1.295169 1 O s 336 1.047121 13 C py 258 0.952244 10 N px 41 -0.905572 2 N s 311 -0.899818 12 O s 279 0.895268 11 O pz 123 0.861283 5 C px 96 -0.817466 4 C px Vector 361 Occ=0.000000D+00 E= 5.267928D+00 MO Center= -1.6D-01, 1.8D+00, 8.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 2.949766 12 O s 149 -1.891287 6 C s 259 -1.887398 10 N py 260 -1.770241 10 N pz 95 1.740900 4 C s 226 -1.699405 9 C s 253 1.634889 10 N s 284 -1.553884 11 O s 91 1.304076 4 C s 227 1.284017 9 C px Vector 362 Occ=0.000000D+00 E= 5.284494D+00 MO Center= 3.4D-01, -2.1D+00, -3.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.329422 6 C s 95 4.952681 4 C s 14 -3.474244 1 O s 43 -3.017901 2 N py 68 2.380845 3 O s 123 2.031159 5 C px 177 1.844401 7 C px 42 1.827462 2 N px 232 1.824148 9 C py 97 1.778708 4 C py Vector 363 Occ=0.000000D+00 E= 5.317465D+00 MO Center= -7.6D-01, -1.4D+00, -5.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.562728 6 C s 95 -3.165314 4 C s 41 -3.005382 2 N s 68 1.888334 3 O s 37 1.643614 2 N s 104 -1.610293 4 C d -2 380 -1.559565 15 H s 177 -1.368592 7 C px 226 1.346982 9 C s 42 1.262684 2 N px Vector 364 Occ=0.000000D+00 E= 5.337754D+00 MO Center= -4.5D-01, 7.3D-01, 2.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 2.583543 11 O s 258 1.892100 10 N px 257 -1.873691 10 N s 118 1.722768 5 C s 226 -1.625537 9 C s 91 -1.417365 4 C s 340 1.301658 13 C py 93 -1.294804 4 C py 336 -1.261627 13 C py 145 -1.228972 6 C s Vector 365 Occ=0.000000D+00 E= 5.343684D+00 MO Center= -6.8D-01, 6.9D-01, 9.9D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.772943 4 C s 284 4.204181 11 O s 149 -3.910780 6 C s 257 -3.433627 10 N s 340 3.316897 13 C py 258 2.943857 10 N px 91 2.354824 4 C s 226 2.130384 9 C s 177 2.100676 7 C px 172 -2.088667 7 C s Vector 366 Occ=0.000000D+00 E= 5.390255D+00 MO Center= 1.2D-01, -3.4D-01, 4.9D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 2.013252 10 N s 143 1.945993 6 C py 115 1.795090 5 C px 169 -1.594765 7 C px 223 -1.583347 9 C px 88 1.570878 4 C px 149 -1.559801 6 C s 41 -1.550966 2 N s 95 1.401649 4 C s 173 -1.247328 7 C px Vector 367 Occ=0.000000D+00 E= 5.411621D+00 MO Center= -8.7D-01, 2.3D-01, -1.4D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -2.746644 3 O s 41 2.579917 2 N s 336 -2.131561 13 C py 340 2.138055 13 C py 42 -2.075308 2 N px 91 -1.560339 4 C s 339 1.443457 13 C px 358 -1.259489 14 O px 93 -1.228496 4 C py 412 1.160276 18 H s Vector 368 Occ=0.000000D+00 E= 5.652006D+00 MO Center= -6.1D-01, 5.8D-01, 2.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.041187 13 C s 95 2.862399 4 C s 257 -2.416471 10 N s 41 -2.365733 2 N s 149 -2.365548 6 C s 228 1.984344 9 C py 93 -1.708113 4 C py 232 1.713120 9 C py 255 1.586420 10 N py 50 -1.358269 2 N d -2 Vector 369 Occ=0.000000D+00 E= 5.674845D+00 MO Center= -7.7D-01, 5.3D-01, -1.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.417063 10 N s 149 -1.943741 6 C s 311 -1.898989 12 O s 172 -1.778584 7 C s 231 1.717022 9 C px 173 1.527615 7 C px 95 1.518614 4 C s 227 1.482048 9 C px 54 -1.318762 2 N d 2 266 -1.316831 10 N d -2 Vector 370 Occ=0.000000D+00 E= 5.691333D+00 MO Center= -5.9D-01, -3.8D-01, -1.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.156623 2 N s 93 2.091224 4 C py 39 1.858320 2 N py 172 1.734474 7 C s 255 1.515870 10 N py 50 1.490287 2 N d -2 97 1.465688 4 C py 95 1.387377 4 C s 149 -1.380338 6 C s 257 -1.334840 10 N s Vector 371 Occ=0.000000D+00 E= 5.725405D+00 MO Center= -8.6D-01, 1.1D-01, -1.1D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.704334 9 C s 118 -1.874968 5 C s 257 -1.583088 10 N s 41 1.561822 2 N s 334 -1.568122 13 C s 91 1.501543 4 C s 361 -1.483415 14 O s 341 1.424239 13 C pz 365 1.381407 14 O s 360 -1.365710 14 O pz Vector 372 Occ=0.000000D+00 E= 5.749845D+00 MO Center= -4.6D-01, -8.9D-01, -1.9D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.344267 13 C s 54 2.172310 2 N d 2 108 1.810435 4 C d 2 311 -1.783022 12 O s 14 -1.770475 1 O s 257 1.700670 10 N s 104 1.528059 4 C d -2 226 1.364550 9 C s 68 1.320023 3 O s 335 1.287124 13 C px Vector 373 Occ=0.000000D+00 E= 5.838299D+00 MO Center= 1.6D+00, 1.4D+00, 9.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.173558 4 C s 149 -3.898160 6 C s 199 -3.719301 8 O s 257 -3.044586 10 N s 232 2.591649 9 C py 178 -2.000648 7 C py 334 -1.843060 13 C s 172 1.817921 7 C s 91 1.766005 4 C s 174 1.689778 7 C py Vector 374 Occ=0.000000D+00 E= 6.193412D+00 MO Center= -8.5D-01, 5.4D-03, -1.2D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.003079 4 C s 95 -3.018872 4 C s 149 2.691729 6 C s 336 2.512647 13 C py 37 -1.859049 2 N s 420 -1.632308 19 H s 257 1.460614 10 N s 359 1.385785 14 O py 340 -1.367291 13 C py 253 -1.332670 10 N s Vector 375 Occ=0.000000D+00 E= 6.213882D+00 MO Center= -7.2D-01, 1.0D+00, -1.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.290053 9 C s 334 -2.564359 13 C s 253 -2.548278 10 N s 41 2.470713 2 N s 95 -2.434638 4 C s 336 -2.412738 13 C py 257 2.227213 10 N s 149 2.089773 6 C s 280 2.049436 11 O s 227 -1.887783 9 C px Vector 376 Occ=0.000000D+00 E= 6.246463D+00 MO Center= -8.4D-01, -8.8D-01, -3.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.961701 4 C s 37 2.895761 2 N s 149 -2.830934 6 C s 41 -2.467686 2 N s 91 -2.341715 4 C s 253 -2.183484 10 N s 226 1.937110 9 C s 64 -1.907812 3 O s 10 -1.823530 1 O s 257 1.633587 10 N s Vector 377 Occ=0.000000D+00 E= 6.348544D+00 MO Center= 2.0D+00, 1.5D+00, 1.1D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.708056 6 C s 95 2.494416 4 C s 196 -1.965869 8 O px 185 -1.845809 7 C d -2 162 1.623931 6 C d 2 390 -1.528635 16 H s 227 -1.303892 9 C px 172 1.271277 7 C s 177 1.260358 7 C px 170 -1.149360 7 C py Vector 378 Occ=0.000000D+00 E= 6.504422D+00 MO Center= -7.5D-01, 1.9D+00, 6.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 3.220617 12 O s 280 -2.612671 11 O s 311 -2.476243 12 O s 227 2.061942 9 C px 284 1.845110 11 O s 334 1.703402 13 C s 172 -1.643767 7 C s 254 -1.578009 10 N px 258 1.502622 10 N px 250 -1.482940 10 N px Vector 379 Occ=0.000000D+00 E= 6.519399D+00 MO Center= -9.5D-01, -2.2D+00, -6.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -3.123459 3 O s 334 3.033493 13 C s 10 2.924829 1 O s 118 -2.207450 5 C s 38 -2.056458 2 N px 92 2.049287 4 C px 14 -1.963765 1 O s 68 1.931826 3 O s 34 -1.843402 2 N px 93 -1.559657 4 C py Vector 380 Occ=0.000000D+00 E= 6.930973D+00 MO Center= -3.8D-01, -3.4D+00, -7.9D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.864288 1 O d 1 20 -0.433526 1 O d 0 26 -0.424959 1 O d 1 41 -0.391395 2 N s 73 0.359081 3 O d -1 19 -0.322563 1 O d -1 91 0.285059 4 C s 337 0.254543 13 C pz 365 0.227703 14 O s 18 0.222663 1 O d -2 Vector 381 Occ=0.000000D+00 E= 6.942702D+00 MO Center= -2.7D-01, 2.9D+00, 1.3D+00, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 0.844760 13 C s 318 -0.708181 12 O d 1 257 -0.652757 10 N s 319 -0.603490 12 O d 2 149 0.529291 6 C s 228 0.530082 9 C py 254 -0.416888 10 N px 316 -0.407732 12 O d -1 95 -0.388426 4 C s 323 0.349753 12 O d 1 Vector 382 Occ=0.000000D+00 E= 6.961446D+00 MO Center= -1.7D+00, -2.5D+00, -9.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.570321 6 C s 95 -1.237402 4 C s 73 -0.997826 3 O d -1 92 0.679730 4 C px 231 -0.678147 9 C px 336 -0.672355 13 C py 226 0.620298 9 C s 178 0.580047 7 C py 257 -0.574389 10 N s 118 -0.562102 5 C s Vector 383 Occ=0.000000D+00 E= 6.994694D+00 MO Center= -1.5D+00, 2.1D+00, 1.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.811483 6 C s 340 -0.808415 13 C py 95 -0.720039 4 C s 290 0.627878 11 O d 0 336 -0.624846 13 C py 289 0.534391 11 O d -1 365 -0.520259 14 O s 421 0.496408 19 H s 118 -0.487765 5 C s 97 0.475134 4 C py Vector 384 Occ=0.000000D+00 E= 7.021663D+00 MO Center= -9.4D-01, -1.7D+00, -5.0D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.436119 13 C s 41 -1.229164 2 N s 93 -0.931569 4 C py 118 -0.910293 5 C s 257 -0.837399 10 N s 226 0.678906 9 C s 380 0.635712 15 H s 232 0.593020 9 C py 336 -0.562145 13 C py 74 -0.558912 3 O d 0 Vector 385 Occ=0.000000D+00 E= 7.026401D+00 MO Center= 1.2D-01, 1.7D+00, 9.9D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.767552 7 C s 257 1.219020 10 N s 227 -1.203608 9 C px 280 1.039518 11 O s 336 -0.999858 13 C py 229 -0.922573 9 C pz 254 0.919622 10 N px 228 -0.837918 9 C py 173 -0.692318 7 C px 334 -0.691852 13 C s Vector 386 Occ=0.000000D+00 E= 7.042066D+00 MO Center= 1.8D+00, 1.6D+00, 1.1D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 210 0.773555 8 O d 1 208 0.581176 8 O d -1 226 -0.537896 9 C s 215 -0.483516 8 O d 1 311 0.471556 12 O s 211 0.416276 8 O d 2 118 -0.378735 5 C s 172 0.375871 7 C s 38 -0.373338 2 N px 64 -0.359012 3 O s Vector 387 Occ=0.000000D+00 E= 7.055086D+00 MO Center= -8.9D-01, -2.2D+00, -7.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.402239 5 C s 172 1.573063 7 C s 227 -1.541030 9 C px 145 -1.464531 6 C s 10 -1.326929 1 O s 38 1.252946 2 N px 91 -1.241534 4 C s 64 1.228221 3 O s 334 -1.182429 13 C s 336 -1.123203 13 C py Vector 388 Occ=0.000000D+00 E= 7.085931D+00 MO Center= -1.3D+00, 1.8D+00, 6.4D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 2.992270 13 C py 226 -2.031621 9 C s 93 1.868957 4 C py 91 1.284656 4 C s 172 1.256688 7 C s 92 -1.243878 4 C px 307 -1.122742 12 O s 118 1.045358 5 C s 335 -0.953932 13 C px 284 -0.936315 11 O s Vector 389 Occ=0.000000D+00 E= 7.106085D+00 MO Center= 1.6D+00, 1.9D+00, 1.2D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -0.776622 5 C s 149 -0.742319 6 C s 95 0.707840 4 C s 209 0.684119 8 O d 0 208 0.557189 8 O d -1 172 -0.547826 7 C s 334 0.527092 13 C s 93 -0.484223 4 C py 92 0.475952 4 C px 336 -0.474205 13 C py Vector 390 Occ=0.000000D+00 E= 7.118930D+00 MO Center= -8.8D-01, -2.0D+00, -5.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.718204 1 O d -1 336 -0.657662 13 C py 226 0.600216 9 C s 75 0.593218 3 O d 1 24 -0.506064 1 O d -1 337 -0.502899 13 C pz 91 -0.492687 4 C s 93 -0.488261 4 C py 334 0.442431 13 C s 80 -0.424195 3 O d 1 Vector 391 Occ=0.000000D+00 E= 7.122318D+00 MO Center= -9.8D-01, 1.4D+00, 3.5D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.285574 4 C s 149 -1.269809 6 C s 172 -1.009196 7 C s 226 0.796758 9 C s 118 -0.631044 5 C s 227 0.578003 9 C px 291 0.538205 11 O d 1 178 -0.496607 7 C py 232 0.497417 9 C py 173 0.492123 7 C px Vector 392 Occ=0.000000D+00 E= 7.154264D+00 MO Center= -8.4D-01, 6.7D-01, 2.0D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 1.028897 9 C s 172 -0.923875 7 C s 317 -0.613452 12 O d 0 227 0.598438 9 C px 173 0.509756 7 C px 290 0.437586 11 O d 0 336 -0.430969 13 C py 322 0.428723 12 O d 0 75 0.424704 3 O d 1 334 0.398599 13 C s Vector 393 Occ=0.000000D+00 E= 7.159923D+00 MO Center= -1.0D+00, -1.2D+00, -5.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.175837 5 C s 92 -1.006371 4 C px 95 -0.864019 4 C s 149 0.781555 6 C s 334 -0.770424 13 C s 119 -0.719761 5 C px 93 0.668417 4 C py 75 -0.639979 3 O d 1 227 0.629377 9 C px 232 -0.603715 9 C py Vector 394 Occ=0.000000D+00 E= 7.176109D+00 MO Center= -1.0D+00, 7.0D-01, -9.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.456373 13 C s 92 1.801548 4 C px 172 -1.654716 7 C s 118 -1.636337 5 C s 149 -1.534077 6 C s 95 1.439631 4 C s 227 1.394134 9 C px 337 0.948039 13 C pz 119 0.915233 5 C px 93 -0.866515 4 C py Vector 395 Occ=0.000000D+00 E= 7.236972D+00 MO Center= -1.0D+00, 3.2D-01, -2.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 0.824142 9 C px 256 -0.569999 10 N pz 38 0.563435 2 N px 39 -0.565425 2 N py 254 -0.559419 10 N px 255 -0.535907 10 N py 307 0.510786 12 O s 92 -0.496460 4 C px 72 -0.489622 3 O d -2 10 -0.430934 1 O s Vector 396 Occ=0.000000D+00 E= 7.257253D+00 MO Center= -1.0D+00, -4.0D-01, -2.6D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.175799 5 C s 172 1.126355 7 C s 145 -1.019992 6 C s 91 -0.767611 4 C s 68 -0.708876 3 O s 226 -0.643346 9 C s 95 -0.635819 4 C s 149 0.625875 6 C s 284 -0.622025 11 O s 72 0.598967 3 O d -2 Vector 397 Occ=0.000000D+00 E= 7.290881D+00 MO Center= -1.3D-02, -9.7D-02, -7.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.593171 7 C s 226 -2.159729 9 C s 336 1.751942 13 C py 199 -1.536661 8 O s 145 -1.481973 6 C s 118 1.330487 5 C s 228 1.162634 9 C py 203 -1.106269 8 O s 257 1.087348 10 N s 95 -1.054725 4 C s Vector 398 Occ=0.000000D+00 E= 7.311065D+00 MO Center= 1.1D+00, 1.0D+00, 5.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.396717 7 C s 199 -3.019514 8 O s 145 -2.463869 6 C s 149 1.784995 6 C s 201 1.563554 8 O py 203 -1.397375 8 O s 95 -1.295698 4 C s 400 1.196710 17 H s 178 1.161338 7 C py 336 -1.001407 13 C py Vector 399 Occ=0.000000D+00 E= 7.340127D+00 MO Center= -4.2D-01, 1.6D+00, -1.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.285558 9 C s 172 -1.747859 7 C s 365 -1.532860 14 O s 257 -1.485066 10 N s 199 1.438335 8 O s 361 -1.405545 14 O s 255 1.297451 10 N py 254 -1.131156 10 N px 228 1.012564 9 C py 420 0.931894 19 H s Vector 400 Occ=0.000000D+00 E= 7.376594D+00 MO Center= -9.5D-01, -6.9D-01, -7.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.758908 4 C s 41 -2.156598 2 N s 95 1.939775 4 C s 149 -1.823158 6 C s 37 -1.710308 2 N s 253 -1.713241 10 N s 39 -1.528602 2 N py 92 -1.263307 4 C px 172 -1.162219 7 C s 336 1.162129 13 C py Vector 401 Occ=0.000000D+00 E= 7.390473D+00 MO Center= -9.5D-01, 1.9D-01, -1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -2.126416 9 C s 91 1.998305 4 C s 361 -1.940663 14 O s 334 1.808334 13 C s 336 1.700030 13 C py 365 -1.662505 14 O s 257 1.562753 10 N s 149 1.276046 6 C s 364 -1.058620 14 O pz 92 -1.024614 4 C px Vector 402 Occ=0.000000D+00 E= 7.413820D+00 MO Center= -1.2D+00, 5.2D-01, -9.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 -2.685235 10 N s 226 2.605197 9 C s 257 -2.505321 10 N s 91 -2.347791 4 C s 284 2.214105 11 O s 336 -2.124794 13 C py 41 1.985082 2 N s 227 -1.599636 9 C px 68 -1.518689 3 O s 149 1.416218 6 C s Vector 403 Occ=0.000000D+00 E= 7.442910D+00 MO Center= 5.8D-01, 2.2D+00, 1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -2.979844 12 O s 253 2.824729 10 N s 307 -2.053862 12 O s 255 1.371775 10 N py 258 1.348706 10 N px 284 1.268695 11 O s 260 1.127252 10 N pz 309 1.085835 12 O py 310 1.001573 12 O pz 334 -0.980260 13 C s Vector 404 Occ=0.000000D+00 E= 7.461664D+00 MO Center= -7.5D-01, -2.9D+00, -7.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 5.419029 2 N s 10 -2.337758 1 O s 14 -2.134630 1 O s 149 2.004820 6 C s 95 -1.893916 4 C s 91 -1.752869 4 C s 64 -1.568017 3 O s 12 -1.507399 1 O py 119 -1.158872 5 C px 340 -1.129382 13 C py Vector 405 Occ=0.000000D+00 E= 7.484302D+00 MO Center= -1.4D+00, -2.8D-01, -4.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.862689 1 O s 68 -2.846625 3 O s 284 2.307783 11 O s 38 -2.178855 2 N px 92 2.139032 4 C px 42 -1.995116 2 N px 311 -1.866370 12 O s 280 1.838658 11 O s 254 1.811872 10 N px 64 -1.802848 3 O s Vector 406 Occ=0.000000D+00 E= 7.497641D+00 MO Center= -6.9D-02, 1.0D+00, 5.7D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 3.014006 12 O s 172 -2.609046 7 C s 334 2.509084 13 C s 68 -2.480682 3 O s 118 -2.424375 5 C s 284 -2.282065 11 O s 254 -2.124112 10 N px 92 1.916435 4 C px 14 1.900655 1 O s 307 1.894222 12 O s Vector 407 Occ=0.000000D+00 E= 7.510930D+00 MO Center= -6.6D-02, 9.3D-01, 3.8D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 3.756718 10 N s 14 2.771364 1 O s 95 2.457926 4 C s 68 -2.375914 3 O s 149 -2.143214 6 C s 38 -2.001003 2 N px 42 -1.997888 2 N px 92 1.962175 4 C px 172 -1.781069 7 C s 280 -1.774632 11 O s Vector 408 Occ=0.000000D+00 E= 7.650442D+00 MO Center= 2.0D+00, 1.9D+00, 1.2D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.460598 4 C s 145 2.386058 6 C s 174 2.355248 7 C py 200 2.351714 8 O px 149 -2.324584 6 C s 400 -2.279191 17 H s 334 -1.831246 13 C s 203 -1.687260 8 O s 253 1.594967 10 N s 177 1.534799 7 C px Vector 409 Occ=0.000000D+00 E= 7.713847D+00 MO Center= -8.1D-01, 4.2D-01, -1.7D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 2.239910 14 O s 420 2.135036 19 H s 334 -1.768937 13 C s 363 -1.558896 14 O py 232 1.195873 9 C py 340 -1.190755 13 C py 362 1.083434 14 O px 149 -1.056936 6 C s 231 0.998794 9 C px 364 0.984552 14 O pz Vector 410 Occ=0.000000D+00 E= 2.397854D+01 MO Center= 1.0D+00, -4.4D-01, 1.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.878453 4 C s 149 -1.554532 6 C s 137 1.088285 6 C s 110 1.076077 5 C s 334 -1.066814 13 C s 136 -0.997539 6 C s 109 -0.985257 5 C s 83 0.958262 4 C s 82 -0.877401 4 C s 164 0.881250 7 C s Vector 411 Occ=0.000000D+00 E= 2.421126D+01 MO Center= -1.2D-01, -1.8D-01, -1.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.932218 13 C s 326 1.643810 13 C s 325 -1.491065 13 C s 95 1.029205 4 C s 149 -1.033591 6 C s 83 -1.006494 4 C s 93 -0.954607 4 C py 82 0.913885 4 C s 218 -0.882050 9 C s 217 0.800756 9 C s Vector 412 Occ=0.000000D+00 E= 2.428895D+01 MO Center= 9.9D-01, 2.1D-01, 3.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 164 1.633185 7 C s 163 -1.473274 7 C s 83 -0.937467 4 C s 218 0.933822 9 C s 168 -0.854208 7 C s 82 0.847581 4 C s 217 -0.843483 9 C s 95 0.824820 4 C s 257 -0.773396 10 N s 149 -0.701487 6 C s Vector 413 Occ=0.000000D+00 E= 2.430578D+01 MO Center= 7.9D-01, 2.7D-01, 3.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 1.392782 9 C s 217 -1.259862 9 C s 164 -1.136029 7 C s 163 1.025844 7 C s 137 0.970033 6 C s 83 -0.927205 4 C s 136 -0.878800 6 C s 82 0.838217 4 C s 227 0.661180 9 C px 222 -0.606688 9 C s Vector 414 Occ=0.000000D+00 E= 2.433870D+01 MO Center= 1.3D+00, -1.1D+00, 3.7D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 1.703520 5 C s 109 -1.540023 5 C s 137 -1.136061 6 C s 136 1.027860 6 C s 83 -0.817094 4 C s 149 0.805055 6 C s 114 -0.747938 5 C s 82 0.739279 4 C s 95 -0.675515 4 C s 120 0.621673 5 C py Vector 415 Occ=0.000000D+00 E= 2.453699D+01 MO Center= 3.3D-01, -2.1D-01, -3.2D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 326 1.422281 13 C s 325 -1.272477 13 C s 149 1.179329 6 C s 95 -1.118211 4 C s 137 -0.953014 6 C s 118 -0.919608 5 C s 218 0.879694 9 C s 83 0.857539 4 C s 136 0.853449 6 C s 330 -0.809168 13 C s Vector 416 Occ=0.000000D+00 E= 3.583570D+01 MO Center= -6.6D-01, 3.9D-01, 1.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 245 -1.814110 10 N s 244 1.694282 10 N s 29 -1.419373 2 N s 28 1.325784 2 N s 149 0.915741 6 C s 95 -0.812394 4 C s 257 -0.803256 10 N s 227 -0.657547 9 C px 226 0.541622 9 C s 228 0.529794 9 C py Vector 417 Occ=0.000000D+00 E= 3.585499D+01 MO Center= -6.8D-01, -7.3D-01, -1.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 -1.815076 2 N s 28 1.694422 2 N s 245 1.420565 10 N s 244 -1.325970 10 N s 41 -0.912634 2 N s 118 0.740865 5 C s 93 -0.729897 4 C py 257 0.704664 10 N s 228 -0.632412 9 C py 227 0.564512 9 C px Vector 418 Occ=0.000000D+00 E= 5.024059D+01 MO Center= -1.0D+00, 5.5D-01, 7.1D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.682328 10 N s 272 1.344338 11 O s 41 1.302759 2 N s 271 -1.287593 11 O s 299 1.190774 12 O s 298 -1.140535 12 O s 56 1.063571 3 O s 55 -1.018720 3 O s 2 0.906679 1 O s 1 -0.868522 1 O s Vector 419 Occ=0.000000D+00 E= 5.025501D+01 MO Center= -8.3D-01, -8.9D-01, -1.7D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.558511 2 N s 2 1.346273 1 O s 1 -1.289165 1 O s 56 1.276506 3 O s 257 -1.280640 10 N s 55 -1.222251 3 O s 299 -1.062746 12 O s 298 1.017551 12 O s 272 -0.880467 11 O s 271 0.843014 11 O s Vector 420 Occ=0.000000D+00 E= 5.027114D+01 MO Center= 1.7D+00, 1.7D+00, 1.0D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 -2.188661 8 O s 190 2.091771 8 O s 199 -1.018777 8 O s 174 0.752686 7 C py 145 0.738978 6 C s 173 0.725645 7 C px 118 -0.711780 5 C s 272 -0.681266 11 O s 271 0.652025 11 O s 334 -0.595671 13 C s Vector 421 Occ=0.000000D+00 E= 5.033812D+01 MO Center= -7.7D-01, 4.6D-01, -1.6D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 353 -2.246450 14 O s 352 2.147364 14 O s 361 -0.954736 14 O s 334 0.466880 13 C s 272 -0.433258 11 O s 337 -0.432761 13 C pz 271 0.413998 11 O s 357 0.396034 14 O s 145 0.363143 6 C s 364 -0.359139 14 O pz Vector 422 Occ=0.000000D+00 E= 5.036084D+01 MO Center= -9.3D-01, 2.8D-01, 1.3D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 299 1.257106 12 O s 272 -1.203605 11 O s 298 -1.200635 12 O s 56 1.150243 3 O s 271 1.149512 11 O s 55 -1.098590 3 O s 2 -1.005959 1 O s 1 0.960864 1 O s 311 -0.605028 12 O s 280 -0.535122 11 O s Vector 423 Occ=0.000000D+00 E= 5.036736D+01 MO Center= -7.7D-01, -5.9D-01, -7.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 -1.304366 1 O s 1 1.245717 1 O s 56 1.199529 3 O s 55 -1.145491 3 O s 299 -1.143283 12 O s 298 1.091764 12 O s 272 0.917200 11 O s 271 -0.875845 11 O s 334 -0.837521 13 C s 10 -0.549239 1 O s center of mass -------------- x = -0.04026696 y = 0.02158988 z = -0.00082433 moments of inertia (a.u.) ------------------ 3490.175860892332 -190.002761854120 -441.903889014422 -190.002761854120 1801.288869287352 -876.414949498584 -441.903889014422 -876.414949498584 4105.057146767002 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -52.000000 -52.000000 103.000000 1 1 0 0 2.063688 0.764664 0.764664 0.534359 1 0 1 0 0.245825 -0.755666 -0.755666 1.757157 1 0 0 1 0.625757 0.255601 0.255601 0.114556 2 2 0 0 -62.510912 -357.501588 -357.501588 652.492265 2 1 1 0 -1.784149 -45.812913 -45.812913 89.841676 2 1 0 1 -0.287354 -118.021568 -118.021568 235.755781 2 0 2 0 -94.888095 -780.510505 -780.510505 1466.132916 2 0 1 1 -11.309274 -224.912152 -224.912152 438.515030 2 0 0 2 -67.768656 -186.845286 -186.845286 305.921915 Line search: step= 1.00 grad=-1.2D-05 hess= 3.4D-06 energy= -791.767187 mode=downhill new step= 1.78 predicted energy= -791.767189 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 -------- 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 -0.14526571 -3.59190471 -0.77471515 2 N 7.0000 -0.71834189 -2.49361145 -0.71435250 3 O 8.0000 -1.92686505 -2.37295269 -0.92873151 4 C 6.0000 0.01896406 -1.34661394 -0.37548382 5 C 6.0000 1.34586776 -1.47090794 -0.05487088 6 C 6.0000 2.07766240 -0.39512966 0.42742304 7 C 6.0000 1.43775470 0.82045970 0.70913271 8 O 8.0000 2.16253371 1.81703288 1.26655795 9 C 6.0000 0.08950659 0.98455274 0.41275150 10 N 7.0000 -0.61736406 2.15075624 0.70809715 11 O 8.0000 -1.74463722 2.27810006 0.18407657 12 O 8.0000 -0.15033803 3.01204221 1.45515300 13 C 6.0000 -0.67206928 -0.02951430 -0.39369325 14 O 8.0000 -0.82674716 0.40456656 -1.75861037 15 H 1.0000 1.80106026 -2.44745887 -0.15358470 16 H 1.0000 3.13445724 -0.49890425 0.64800956 17 H 1.0000 3.05280411 1.47721133 1.38146129 18 H 1.0000 -1.67329936 -0.13827150 0.02881058 19 H 1.0000 -1.41833034 1.16157204 -1.69282661 Atomic Mass ----------- O 15.994910 N 14.003070 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 929.1044077693 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.5334921565 1.7126896385 0.1313027681 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 27 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 27 5s4p2d O 6-311++G(2d,2p) 11 27 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 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: 428 number of shells: 184 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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: 911 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 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.11594E-06 Largest S eigenvalue : 8.73050E-06 !! The overlap matrix has 5 vectors deemed linearly dependent with eigenvalues: 1.12D-06 1.79D-06 2.35D-06 7.52D-06 8.73D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Time after variat. SCF: 1665.5 Time prior to 1st pass: 1665.5 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62248746 Stack Space remaining (MW): 62.26 62256420 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -791.7671799918 -1.72D+03 5.28D-05 4.23D-05 1672.9 d= 0,ls=0.0,diis 2 -791.7671865629 -6.57D-06 5.74D-06 1.24D-06 1680.3 d= 0,ls=0.0,diis 3 -791.7671865258 3.71D-08 2.38D-06 2.17D-06 1687.9 Total DFT energy = -791.767186525761 One electron energy = -2944.777983805359 Coulomb energy = 1323.095954720236 Exchange-Corr. energy = -99.189565209898 Nuclear repulsion energy = 929.104407769260 Numeric. integr. density = 104.000002418374 Total iterative time = 22.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.913828D+01 MO Center= 2.2D+00, 1.8D+00, 1.3D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.551689 8 O s 191 0.469513 8 O s Vector 2 Occ=2.000000D+00 E=-1.907811D+01 MO Center= -1.7D+00, 2.3D+00, 1.8D-01, r^2= 1.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.551580 11 O s 272 0.469502 11 O s Vector 3 Occ=2.000000D+00 E=-1.907748D+01 MO Center= -1.5D-01, 3.0D+00, 1.5D+00, r^2= 1.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.551576 12 O s 299 0.469499 12 O s 257 -0.030229 10 N s Vector 4 Occ=2.000000D+00 E=-1.907661D+01 MO Center= -1.9D+00, -2.4D+00, -9.3D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.551670 3 O s 56 0.469582 3 O s 41 -0.026273 2 N s Vector 5 Occ=2.000000D+00 E=-1.907276D+01 MO Center= -1.5D-01, -3.6D+00, -7.7D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.551674 1 O s 2 0.469579 1 O s 41 -0.026532 2 N s Vector 6 Occ=2.000000D+00 E=-1.906410D+01 MO Center= -8.3D-01, 4.0D-01, -1.8D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 0.551693 14 O s 353 0.469535 14 O s Vector 7 Occ=2.000000D+00 E=-1.446653D+01 MO Center= -6.2D-01, 2.2D+00, 7.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 0.557912 10 N s 245 0.465538 10 N s Vector 8 Occ=2.000000D+00 E=-1.446262D+01 MO Center= -7.2D-01, -2.5D+00, -7.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.557911 2 N s 29 0.465539 2 N s Vector 9 Occ=2.000000D+00 E=-1.019182D+01 MO Center= 1.4D+00, 8.2D-01, 7.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.563376 7 C s 164 0.463074 7 C s 95 -0.029002 4 C s Vector 10 Occ=2.000000D+00 E=-1.015554D+01 MO Center= -6.7D-01, -2.9D-02, -3.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 0.563479 13 C s 326 0.462997 13 C s Vector 11 Occ=2.000000D+00 E=-1.012904D+01 MO Center= 8.9D-02, 9.8D-01, 4.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 0.563283 9 C s 218 0.463044 9 C s Vector 12 Occ=2.000000D+00 E=-1.012409D+01 MO Center= 5.1D-02, -1.3D+00, -3.7D-01, r^2= 7.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 0.556380 4 C s 83 0.457431 4 C s 109 0.087729 5 C s 110 0.072256 5 C s Vector 13 Occ=2.000000D+00 E=-1.012178D+01 MO Center= 1.3D+00, -1.5D+00, -6.3D-02, r^2= 7.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 0.556295 5 C s 110 0.457395 5 C s 82 -0.087870 4 C s 83 -0.072142 4 C s Vector 14 Occ=2.000000D+00 E=-1.010276D+01 MO Center= 2.1D+00, -4.0D-01, 4.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 0.563170 6 C s 137 0.463035 6 C s 95 -0.028173 4 C s 149 0.027980 6 C s Vector 15 Occ=2.000000D+00 E=-1.105996D+00 MO Center= -7.4D-01, 2.4D+00, 7.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.402032 10 N s 303 0.266022 12 O s 276 0.250923 11 O s 257 0.217787 10 N s 307 0.203966 12 O s 280 0.189332 11 O s 253 0.163142 10 N s 245 -0.143886 10 N s 311 -0.109212 12 O s 299 -0.094873 12 O s Vector 16 Occ=2.000000D+00 E=-1.103718D+00 MO Center= -8.8D-01, -2.7D+00, -7.7D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.402886 2 N s 60 0.266409 3 O s 6 0.253627 1 O s 41 0.213542 2 N s 64 0.199808 3 O s 10 0.194255 1 O s 37 0.155249 2 N s 29 -0.144079 2 N s 14 -0.101985 1 O s 68 -0.098801 3 O s Vector 17 Occ=2.000000D+00 E=-1.002089D+00 MO Center= 2.1D+00, 1.6D+00, 1.2D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 0.502443 8 O s 199 0.422127 8 O s 191 -0.176457 8 O s 168 0.173856 7 C s 190 -0.109651 8 O s 399 0.088600 17 H s 173 -0.086212 7 C px 226 -0.081700 9 C s 174 -0.078610 7 C py 197 -0.078169 8 O py Vector 18 Occ=2.000000D+00 E=-9.274046D-01 MO Center= -8.2D-01, 1.5D+00, 1.3D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 303 -0.290087 12 O s 276 0.275795 11 O s 357 0.263212 14 O s 307 -0.249086 12 O s 280 0.241384 11 O s 361 0.222624 14 O s 250 -0.114609 10 N px 330 0.109607 13 C s 299 0.101656 12 O s 6 -0.099660 1 O s Vector 19 Occ=2.000000D+00 E=-9.216026D-01 MO Center= -8.8D-01, -2.2D+00, -6.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.339804 1 O s 60 -0.330610 3 O s 10 0.296801 1 O s 64 -0.288157 3 O s 34 0.160763 2 N px 276 0.127162 11 O s 303 -0.122025 12 O s 2 -0.119297 1 O s 56 0.115885 3 O s 280 0.112641 11 O s Vector 20 Occ=2.000000D+00 E=-9.119102D-01 MO Center= -8.8D-01, 7.4D-01, -9.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 357 0.417142 14 O s 361 0.354881 14 O s 276 -0.198995 11 O s 280 -0.173773 11 O s 303 0.163970 12 O s 353 -0.146730 14 O s 307 0.145212 12 O s 330 0.139786 13 C s 60 -0.100438 3 O s 352 -0.091198 14 O s Vector 21 Occ=2.000000D+00 E=-7.694394D-01 MO Center= 5.4D-01, -2.9D-01, 4.3D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.216957 4 C s 114 0.211002 5 C s 95 0.206512 4 C s 222 0.197167 9 C s 141 0.175653 6 C s 149 -0.165814 6 C s 168 0.165418 7 C s 41 -0.163117 2 N s 91 0.150739 4 C s 226 0.146024 9 C s Vector 22 Occ=2.000000D+00 E=-7.180682D-01 MO Center= -1.3D-02, 1.5D-01, 1.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 222 0.265750 9 C s 257 -0.247901 10 N s 87 -0.215732 4 C s 41 0.173993 2 N s 114 -0.152975 5 C s 253 0.143859 10 N s 226 0.141450 9 C s 276 -0.127158 11 O s 280 -0.127132 11 O s 251 -0.124758 10 N py Vector 23 Occ=2.000000D+00 E=-6.787191D-01 MO Center= 6.8D-01, -4.9D-01, 9.1D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.280766 6 C s 87 -0.157963 4 C s 145 0.158447 6 C s 168 0.150068 7 C s 41 0.148034 2 N s 37 -0.136112 2 N s 114 0.131688 5 C s 33 -0.116512 2 N s 60 0.113300 3 O s 64 0.111198 3 O s Vector 24 Occ=2.000000D+00 E=-5.919832D-01 MO Center= 4.5D-01, 4.0D-01, 2.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 0.239648 5 C s 168 -0.209782 7 C s 249 0.197402 10 N s 253 0.190447 10 N s 330 -0.177472 13 C s 118 0.154682 5 C s 280 -0.142958 11 O s 276 -0.139877 11 O s 307 -0.134058 12 O s 303 -0.128075 12 O s Vector 25 Occ=2.000000D+00 E=-5.869840D-01 MO Center= 6.7D-02, -3.9D-01, -1.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.268133 13 C s 168 -0.197594 7 C s 33 -0.193007 2 N s 37 -0.193884 2 N s 334 0.158102 13 C s 10 0.147159 1 O s 172 -0.144581 7 C s 6 0.140460 1 O s 89 0.126739 4 C py 64 0.125780 3 O s Vector 26 Occ=2.000000D+00 E=-5.300519D-01 MO Center= 1.2D+00, -7.3D-02, 3.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.227354 6 C s 145 0.207389 6 C s 95 0.193466 4 C s 149 -0.194175 6 C s 114 -0.181295 5 C s 118 -0.151482 5 C s 196 0.141354 8 O px 33 0.122380 2 N s 170 -0.120811 7 C py 64 -0.115983 3 O s Vector 27 Occ=2.000000D+00 E=-4.701218D-01 MO Center= 6.5D-01, 7.1D-01, 4.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 0.188654 8 O px 222 0.166221 9 C s 226 0.157581 9 C s 249 -0.142573 10 N s 253 -0.142476 10 N s 280 0.133847 11 O s 307 0.132077 12 O s 10 -0.130399 1 O s 200 0.128909 8 O px 169 -0.127450 7 C px Vector 28 Occ=2.000000D+00 E=-4.568010D-01 MO Center= 2.9D-01, 7.1D-01, 4.0D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.201384 12 O s 303 0.170244 12 O s 249 -0.165420 10 N s 280 0.152428 11 O s 253 -0.143171 10 N s 276 0.129055 11 O s 334 0.119241 13 C s 87 -0.118001 4 C s 91 -0.117519 4 C s 196 -0.117995 8 O px Vector 29 Occ=2.000000D+00 E=-4.347303D-01 MO Center= -6.5D-01, -1.4D+00, -4.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.347451 6 C s 95 0.338398 4 C s 64 -0.236780 3 O s 10 -0.213161 1 O s 60 -0.199792 3 O s 6 -0.177155 1 O s 33 0.174022 2 N s 37 0.156565 2 N s 61 0.144813 3 O px 35 -0.130666 2 N py Vector 30 Occ=2.000000D+00 E=-4.142588D-01 MO Center= -3.1D-01, -3.0D-02, -1.5D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.128808 2 N pz 250 -0.120973 10 N px 340 0.112191 13 C py 10 -0.108776 1 O s 252 0.108924 10 N pz 280 -0.107684 11 O s 35 -0.103016 2 N py 333 0.099093 13 C pz 359 0.095393 14 O py 276 -0.092978 11 O s Vector 31 Occ=2.000000D+00 E=-4.040053D-01 MO Center= 5.1D-02, 7.0D-01, 4.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 0.201375 10 N pz 95 -0.163622 4 C s 307 -0.163514 12 O s 149 0.133070 6 C s 303 -0.133557 12 O s 169 -0.130368 7 C px 248 0.127822 10 N pz 305 -0.122703 12 O py 10 0.119286 1 O s 256 0.112835 10 N pz Vector 32 Occ=2.000000D+00 E=-4.025332D-01 MO Center= -5.9D-01, -9.1D-02, 1.5D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.214021 2 N pz 251 0.160276 10 N py 252 -0.152146 10 N pz 32 0.135564 2 N pz 40 0.130388 2 N pz 306 -0.115321 12 O pz 63 0.114113 3 O pz 9 0.106407 1 O pz 256 -0.103330 10 N pz 247 0.101903 10 N py Vector 33 Occ=2.000000D+00 E=-3.938930D-01 MO Center= -3.3D-01, -1.5D-01, -7.9D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.181678 11 O s 250 0.165915 10 N px 95 0.144597 4 C s 149 -0.143104 6 C s 276 0.139498 11 O s 87 0.134655 4 C s 34 -0.115702 2 N px 380 -0.113491 15 H s 64 -0.110906 3 O s 332 -0.110101 13 C py Vector 34 Occ=2.000000D+00 E=-3.833724D-01 MO Center= -6.9D-01, -3.3D-01, -2.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.260053 6 C s 95 0.253462 4 C s 10 -0.190824 1 O s 280 0.172275 11 O s 307 -0.163691 12 O s 64 0.153743 3 O s 6 -0.144148 1 O s 231 0.134867 9 C px 8 0.132991 1 O py 61 -0.126846 3 O px Vector 35 Occ=2.000000D+00 E=-3.776485D-01 MO Center= -7.6D-01, 3.9D-01, -3.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.182396 12 O s 36 0.162912 2 N pz 359 -0.137200 14 O py 358 0.131348 14 O px 361 0.130613 14 O s 306 0.128943 12 O pz 251 -0.126096 10 N py 303 0.125785 12 O s 420 -0.123871 19 H s 333 -0.117507 13 C pz Vector 36 Occ=2.000000D+00 E=-3.659218D-01 MO Center= 3.2D-01, -1.2D+00, -1.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.200133 3 O s 149 0.194222 6 C s 95 -0.187469 4 C s 34 0.168329 2 N px 61 -0.166977 3 O px 199 0.155907 8 O s 116 0.147244 5 C py 197 0.138091 8 O py 60 0.137016 3 O s 380 -0.134100 15 H s Vector 37 Occ=2.000000D+00 E=-3.392477D-01 MO Center= 8.7D-01, 4.3D-03, 5.6D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 142 0.203909 6 C px 390 0.182826 16 H s 331 0.176996 13 C px 138 0.141040 6 C px 389 0.125615 16 H s 327 0.116351 13 C px 146 0.102905 6 C px 41 0.098478 2 N s 170 0.098173 7 C py 410 -0.097815 18 H s Vector 38 Occ=2.000000D+00 E=-3.251884D-01 MO Center= 1.1D+00, 6.5D-01, 4.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.195932 8 O pz 202 0.169227 8 O pz 95 -0.148051 4 C s 149 0.148014 6 C s 171 0.135068 7 C pz 194 0.130458 8 O pz 332 -0.122257 13 C py 197 -0.118208 8 O py 231 -0.099148 9 C px 201 -0.095502 8 O py Vector 39 Occ=2.000000D+00 E=-3.131676D-01 MO Center= 8.6D-01, 7.1D-01, 3.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.309706 4 C s 149 -0.309901 6 C s 198 -0.213799 8 O pz 202 -0.187065 8 O pz 332 -0.145828 13 C py 194 -0.142719 8 O pz 171 -0.135589 7 C pz 233 0.127558 9 C pz 196 0.125220 8 O px 200 0.100573 8 O px Vector 40 Occ=2.000000D+00 E=-2.936825D-01 MO Center= 1.3D+00, 2.7D-01, 3.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 197 0.233708 8 O py 201 0.180732 8 O py 193 0.158129 8 O py 199 0.157773 8 O s 115 -0.150063 5 C px 88 0.116037 4 C px 143 0.114482 6 C py 111 -0.104934 5 C px 142 0.104871 6 C px 390 0.104569 16 H s Vector 41 Occ=2.000000D+00 E=-2.683238D-01 MO Center= 8.6D-01, 1.9D-01, -7.8D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.210890 6 C s 95 0.208545 4 C s 360 0.175567 14 O pz 197 -0.158260 8 O py 364 0.147548 14 O pz 170 0.139333 7 C py 199 -0.139189 8 O s 116 0.133123 5 C py 361 -0.132673 14 O s 201 -0.127354 8 O py Vector 42 Occ=2.000000D+00 E=-2.397879D-01 MO Center= -2.2D-01, -1.2D-03, -6.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.213779 4 C s 361 -0.210789 14 O s 149 -0.198241 6 C s 359 0.163170 14 O py 360 0.152491 14 O pz 357 -0.139301 14 O s 363 0.133686 14 O py 364 0.131600 14 O pz 420 0.127894 19 H s 355 0.112367 14 O py Vector 43 Occ=2.000000D+00 E=-2.152145D-01 MO Center= 1.0D+00, -5.0D-01, 5.5D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.211422 5 C pz 144 0.174309 6 C pz 198 -0.161555 8 O pz 121 0.154077 5 C pz 202 -0.148655 8 O pz 113 0.132374 5 C pz 148 0.132478 6 C pz 90 0.121753 4 C pz 149 -0.114080 6 C s 360 0.112251 14 O pz Vector 44 Occ=2.000000D+00 E=-1.844145D-01 MO Center= -8.7D-01, 1.7D+00, 3.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 0.375254 10 N s 278 0.257543 11 O py 282 0.243308 11 O py 274 0.176933 11 O py 305 0.168651 12 O py 284 -0.156254 11 O s 304 -0.152852 12 O px 232 -0.149296 9 C py 308 -0.148409 12 O px 309 0.144934 12 O py Vector 45 Occ=2.000000D+00 E=-1.815779D-01 MO Center= -9.0D-01, -2.0D+00, -6.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.318899 2 N s 62 -0.224633 3 O py 66 -0.214060 3 O py 8 -0.167658 1 O py 7 -0.166424 1 O px 11 -0.166245 1 O px 58 -0.154379 3 O py 12 -0.140754 1 O py 9 -0.130110 1 O pz 97 0.121644 4 C py Vector 46 Occ=2.000000D+00 E=-1.770976D-01 MO Center= -9.4D-01, 1.2D+00, 3.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.281953 4 C s 149 -0.269933 6 C s 279 -0.213683 11 O pz 306 0.206202 12 O pz 283 -0.198674 11 O pz 310 0.183073 12 O pz 9 -0.154081 1 O pz 275 -0.143887 11 O pz 13 -0.141043 1 O pz 302 0.138590 12 O pz Vector 47 Occ=2.000000D+00 E=-1.761053D-01 MO Center= -9.8D-01, -1.6D+00, -5.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.253319 3 O pz 67 0.230487 3 O pz 9 -0.228322 1 O pz 13 -0.209262 1 O pz 59 0.170585 3 O pz 5 -0.153287 1 O pz 279 0.146368 11 O pz 257 0.144684 10 N s 283 0.138653 11 O pz 41 -0.123827 2 N s Vector 48 Occ=2.000000D+00 E=-1.627932D-01 MO Center= -8.8D-01, -1.2D-01, -9.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 0.239309 14 O px 362 0.222277 14 O px 359 0.189413 14 O py 363 0.183269 14 O py 354 0.161805 14 O px 62 0.149973 3 O py 66 0.134253 3 O py 355 0.127887 14 O py 63 -0.110719 3 O pz 278 0.101630 11 O py Vector 49 Occ=2.000000D+00 E=-1.568547D-01 MO Center= -7.9D-01, 1.5D+00, 5.3D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 0.274261 12 O px 308 0.248803 12 O px 278 0.215907 11 O py 282 0.210930 11 O py 300 0.187086 12 O px 62 -0.165628 3 O py 66 -0.156001 3 O py 274 0.145867 11 O py 309 -0.136628 12 O py 305 -0.129217 12 O py Vector 50 Occ=2.000000D+00 E=-1.518773D-01 MO Center= -7.7D-01, -1.6D+00, -5.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.311843 6 C s 95 0.292405 4 C s 7 -0.262167 1 O px 62 0.244569 3 O py 11 -0.242756 1 O px 66 0.232441 3 O py 3 -0.179132 1 O px 58 0.166090 3 O py 304 0.140918 12 O px 308 0.131745 12 O px Vector 51 Occ=2.000000D+00 E=-1.368107D-01 MO Center= 4.6D-01, 3.7D-01, 1.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 0.205809 9 C pz 198 -0.159625 8 O pz 202 -0.154675 8 O pz 171 0.152176 7 C pz 90 -0.149020 4 C pz 229 0.140402 9 C pz 175 0.133586 7 C pz 221 0.129631 9 C pz 94 -0.119181 4 C pz 117 -0.119596 5 C pz Vector 52 Occ=2.000000D+00 E=-7.858596D-02 MO Center= 3.8D-01, -3.2D-01, 4.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 148 -0.212372 6 C pz 94 0.205870 4 C pz 90 0.202141 4 C pz 144 -0.202244 6 C pz 225 0.162921 9 C pz 229 0.154010 9 C pz 95 0.133966 4 C s 140 -0.129371 6 C pz 152 -0.129130 6 C pz 86 0.128121 4 C pz Vector 53 Occ=0.000000D+00 E= 4.654244D-02 MO Center= 4.4D-02, -1.6D-01, 1.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.261876 5 C pz 175 -0.209858 7 C pz 40 -0.201208 2 N pz 121 0.198525 5 C pz 341 0.183325 13 C pz 36 -0.179777 2 N pz 98 -0.172617 4 C pz 117 0.170046 5 C pz 171 -0.170112 7 C pz 260 0.168088 10 N pz Vector 54 Occ=0.000000D+00 E= 8.069648D-02 MO Center= 4.3D+00, 4.4D-01, 1.3D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 3.953471 16 H s 150 -3.411541 6 C px 95 -3.052448 4 C s 231 -1.636722 9 C px 402 1.308096 17 H s 149 1.182231 6 C s 96 -1.091263 4 C px 176 -0.964931 7 C s 230 -0.942007 9 C s 257 -0.925800 10 N s Vector 55 Occ=0.000000D+00 E= 9.078999D-02 MO Center= -2.6D-01, -1.3D-01, -1.2D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.281846 6 C s 95 -1.016325 4 C s 340 -0.730048 13 C py 392 -0.473945 16 H s 422 0.474688 19 H s 412 -0.464129 18 H s 152 0.446722 6 C pz 233 -0.431009 9 C pz 177 -0.423769 7 C px 178 0.295170 7 C py Vector 56 Occ=0.000000D+00 E= 1.101263D-01 MO Center= 3.6D+00, -1.4D+00, 6.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 4.009756 15 H s 392 3.544836 16 H s 124 3.095846 5 C py 402 -2.496041 17 H s 149 -2.427861 6 C s 150 -2.438221 6 C px 177 2.281207 7 C px 122 -1.616221 5 C s 340 1.513459 13 C py 178 1.312934 7 C py Vector 57 Occ=0.000000D+00 E= 1.259218D-01 MO Center= -1.6D+00, 6.8D-01, -6.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 3.984930 18 H s 95 -3.437507 4 C s 392 -2.969031 16 H s 339 2.948005 13 C px 149 2.524637 6 C s 422 2.051729 19 H s 340 -2.027753 13 C py 150 1.969663 6 C px 338 -1.967693 13 C s 382 1.489119 15 H s Vector 58 Occ=0.000000D+00 E= 1.384482D-01 MO Center= 1.3D+00, -4.3D-01, -2.3D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 6.462389 16 H s 382 -5.667354 15 H s 124 -4.169574 5 C py 150 -3.952712 6 C px 149 -2.989022 6 C s 123 2.388490 5 C px 422 2.180552 19 H s 402 -1.944638 17 H s 340 -1.933599 13 C py 412 -1.787111 18 H s Vector 59 Occ=0.000000D+00 E= 1.454615D-01 MO Center= 3.2D-01, -7.7D-01, 6.3D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 5.458785 15 H s 412 -5.105155 18 H s 392 -4.736049 16 H s 339 -3.937016 13 C px 124 3.624238 5 C py 150 3.185211 6 C px 341 2.131713 13 C pz 123 -2.094883 5 C px 402 2.038480 17 H s 177 -2.005364 7 C px Vector 60 Occ=0.000000D+00 E= 1.671880D-01 MO Center= 1.3D-01, 6.2D-01, 6.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.074824 10 N s 231 5.917327 9 C px 150 5.052835 6 C px 392 -4.041479 16 H s 412 3.407410 18 H s 149 -3.378058 6 C s 177 -3.157035 7 C px 338 -3.162276 13 C s 41 3.048012 2 N s 402 2.765448 17 H s Vector 61 Occ=0.000000D+00 E= 1.710889D-01 MO Center= 8.1D-01, -4.6D-01, -2.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.035268 2 N s 97 2.348551 4 C py 95 -1.474241 4 C s 98 -1.448955 4 C pz 125 1.302739 5 C pz 177 -1.260308 7 C px 96 1.219665 4 C px 341 1.165650 13 C pz 382 1.167997 15 H s 402 1.034002 17 H s Vector 62 Occ=0.000000D+00 E= 1.751889D-01 MO Center= 9.6D-01, -1.7D-01, -5.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.077285 2 N s 97 3.021288 4 C py 232 2.810766 9 C py 340 -2.783297 13 C py 95 -1.551335 4 C s 422 1.445041 19 H s 14 -1.385126 1 O s 42 1.372495 2 N px 341 1.318292 13 C pz 177 -1.275933 7 C px Vector 63 Occ=0.000000D+00 E= 1.800009D-01 MO Center= 7.1D-01, 1.8D-01, 4.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.456615 6 C s 232 -4.903314 9 C py 95 -4.039064 4 C s 41 -3.956123 2 N s 97 -3.767831 4 C py 257 2.575796 10 N s 233 -2.387948 9 C pz 178 2.294449 7 C py 338 1.937081 13 C s 231 -1.792285 9 C px Vector 64 Occ=0.000000D+00 E= 1.839664D-01 MO Center= 3.1D+00, 3.7D-02, 7.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.237777 4 C s 149 -18.215734 6 C s 150 10.907078 6 C px 392 -8.122787 16 H s 231 8.034963 9 C px 97 7.918380 4 C py 96 5.845861 4 C px 177 5.195971 7 C px 41 5.129371 2 N s 340 4.794800 13 C py Vector 65 Occ=0.000000D+00 E= 2.003232D-01 MO Center= 1.1D+00, -9.1D-01, -7.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 1.933052 6 C px 392 -1.823820 16 H s 177 -1.667984 7 C px 125 -1.611435 5 C pz 149 1.534115 6 C s 341 1.450967 13 C pz 41 -1.443685 2 N s 152 1.243247 6 C pz 98 -1.061521 4 C pz 230 1.055226 9 C s Vector 66 Occ=0.000000D+00 E= 2.063355D-01 MO Center= 6.3D-01, -1.6D-01, 1.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 5.692391 9 C py 95 5.564749 4 C s 257 -5.277390 10 N s 149 -4.660954 6 C s 178 -3.643869 7 C py 341 2.418703 13 C pz 179 -2.321143 7 C pz 412 -2.143271 18 H s 14 -1.668305 1 O s 203 1.664578 8 O s Vector 67 Occ=0.000000D+00 E= 2.107050D-01 MO Center= 2.1D+00, -1.1D+00, 2.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.025361 6 C s 150 6.102952 6 C px 392 -6.123720 16 H s 177 -5.304058 7 C px 382 -4.987827 15 H s 124 -4.343837 5 C py 340 -3.836598 13 C py 122 2.631270 5 C s 95 -2.471921 4 C s 338 2.455606 13 C s Vector 68 Occ=0.000000D+00 E= 2.132394D-01 MO Center= 8.6D-01, 1.2D+00, 3.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.858484 6 C s 95 -4.095587 4 C s 231 -3.176450 9 C px 179 2.833712 7 C pz 177 -2.785414 7 C px 233 -2.296380 9 C pz 311 -2.020656 12 O s 338 2.008332 13 C s 259 1.757233 10 N py 152 -1.617196 6 C pz Vector 69 Occ=0.000000D+00 E= 2.182297D-01 MO Center= 7.3D-01, -1.0D-01, 4.8D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.259287 4 C s 149 -18.217714 6 C s 178 -9.939003 7 C py 340 6.057087 13 C py 257 -5.890963 10 N s 41 -5.829328 2 N s 230 4.788675 9 C s 232 4.797219 9 C py 123 4.257652 5 C px 150 4.227374 6 C px Vector 70 Occ=0.000000D+00 E= 2.320768D-01 MO Center= -1.0D+00, 5.0D-01, -2.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.316894 4 C s 339 -7.330737 13 C px 340 6.034135 13 C py 149 -5.374946 6 C s 412 -4.816790 18 H s 233 -3.637311 9 C pz 341 3.102916 13 C pz 231 2.477749 9 C px 422 -2.256978 19 H s 230 2.070815 9 C s Vector 71 Occ=0.000000D+00 E= 2.327815D-01 MO Center= 6.7D-01, -4.6D-01, -9.8D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -6.008530 6 C s 95 5.666071 4 C s 179 -4.533410 7 C pz 233 4.431740 9 C pz 178 -4.374256 7 C py 232 4.148573 9 C py 257 -4.094728 10 N s 123 2.912991 5 C px 97 2.850223 4 C py 41 -2.415737 2 N s Vector 72 Occ=0.000000D+00 E= 2.420936D-01 MO Center= -4.4D-01, 4.6D-01, -8.7D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.046936 10 N s 339 -6.976780 13 C px 412 -6.822457 18 H s 232 -4.550866 9 C py 233 3.672622 9 C pz 179 -3.144553 7 C pz 149 2.829385 6 C s 178 2.505668 7 C py 284 -2.456039 11 O s 95 -1.972026 4 C s Vector 73 Occ=0.000000D+00 E= 2.433963D-01 MO Center= -3.1D-01, -1.1D-01, 1.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 12.081594 10 N s 232 -9.362724 9 C py 97 -7.766606 4 C py 95 -6.364716 4 C s 41 -5.917369 2 N s 178 5.669000 7 C py 149 5.600936 6 C s 123 -5.530133 5 C px 124 5.247454 5 C py 412 4.607063 18 H s Vector 74 Occ=0.000000D+00 E= 2.494487D-01 MO Center= 1.4D+00, -7.6D-01, 2.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -39.316529 6 C s 95 37.834209 4 C s 177 13.222373 7 C px 178 -10.661229 7 C py 123 10.320730 5 C px 231 10.003840 9 C px 340 8.562927 13 C py 41 -6.210207 2 N s 257 5.701818 10 N s 341 5.442390 13 C pz Vector 75 Occ=0.000000D+00 E= 2.527513D-01 MO Center= 8.8D-01, -7.8D-01, 1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.309177 4 C s 41 -9.258927 2 N s 124 9.053411 5 C py 149 -7.423507 6 C s 382 6.825248 15 H s 340 6.737541 13 C py 151 -5.537107 6 C py 150 4.839942 6 C px 392 -3.939574 16 H s 97 -3.718784 4 C py Vector 76 Occ=0.000000D+00 E= 2.586200D-01 MO Center= -7.8D-02, -4.0D-02, 1.8D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -19.204235 6 C s 95 18.691536 4 C s 340 6.880088 13 C py 231 6.467893 9 C px 311 5.013046 12 O s 341 4.878539 13 C pz 177 4.692836 7 C px 233 4.259885 9 C pz 98 -4.120724 4 C pz 123 3.881256 5 C px Vector 77 Occ=0.000000D+00 E= 2.666719D-01 MO Center= 3.8D-01, -6.2D-01, -2.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.758620 4 C s 149 -14.492393 6 C s 232 11.044354 9 C py 231 10.300867 9 C px 150 9.354475 6 C px 178 -9.123184 7 C py 392 -7.655338 16 H s 233 7.124312 9 C pz 382 6.482349 15 H s 339 -5.866150 13 C px Vector 78 Occ=0.000000D+00 E= 2.684117D-01 MO Center= -5.8D-01, -3.9D-01, -3.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -20.135132 6 C s 95 19.223282 4 C s 340 9.309667 13 C py 233 7.876349 9 C pz 341 -7.598575 13 C pz 98 6.804554 4 C pz 177 6.772299 7 C px 41 5.123945 2 N s 124 4.931877 5 C py 178 -4.670140 7 C py Vector 79 Occ=0.000000D+00 E= 2.703669D-01 MO Center= 1.6D+00, -1.0D+00, -3.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.493790 4 C s 149 -10.448274 6 C s 125 7.562951 5 C pz 98 -6.863913 4 C pz 341 5.608119 13 C pz 152 -5.473500 6 C pz 179 5.335256 7 C pz 178 -5.285501 7 C py 232 5.232490 9 C py 150 4.623474 6 C px Vector 80 Occ=0.000000D+00 E= 2.819800D-01 MO Center= 5.7D-01, -1.5D-01, 3.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -10.722704 6 C s 177 10.644606 7 C px 95 10.509778 4 C s 123 6.579039 5 C px 150 -6.566666 6 C px 96 -5.906024 4 C px 124 4.511766 5 C py 258 4.159629 10 N px 231 -3.608056 9 C px 42 3.464346 2 N px Vector 81 Occ=0.000000D+00 E= 2.889404D-01 MO Center= 1.1D+00, -2.4D-02, 5.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.439725 6 C s 177 -6.969603 7 C px 95 -6.697465 4 C s 392 -6.624518 16 H s 150 6.487810 6 C px 41 6.316824 2 N s 14 -3.909108 1 O s 284 3.519415 11 O s 203 3.317788 8 O s 311 -3.213534 12 O s Vector 82 Occ=0.000000D+00 E= 3.020754D-01 MO Center= -1.1D+00, -2.6D-01, -3.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 13.528652 13 C py 95 12.765298 4 C s 149 -11.808828 6 C s 42 -10.145952 2 N px 257 -9.844278 10 N s 68 -9.069187 3 O s 284 8.050629 11 O s 96 6.551163 4 C px 258 6.438912 10 N px 14 6.338764 1 O s Vector 83 Occ=0.000000D+00 E= 3.060156D-01 MO Center= -4.2D-01, 2.0D-02, 2.9D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -75.406980 6 C s 95 73.747640 4 C s 178 -25.071595 7 C py 231 23.408415 9 C px 177 18.142671 7 C px 232 16.944944 9 C py 340 15.460868 13 C py 123 14.197343 5 C px 233 12.417784 9 C pz 230 9.942382 9 C s Vector 84 Occ=0.000000D+00 E= 3.173424D-01 MO Center= 6.1D-01, 3.0D-01, 2.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.370997 10 N s 232 -8.127495 9 C py 311 -5.740190 12 O s 233 -3.689236 9 C pz 124 -3.568325 5 C py 150 3.230438 6 C px 259 3.010835 10 N py 341 2.998659 13 C pz 392 -2.687019 16 H s 260 2.605909 10 N pz Vector 85 Occ=0.000000D+00 E= 3.225997D-01 MO Center= 2.4D-01, -1.4D-01, -3.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 23.206992 6 C s 95 -17.516541 4 C s 231 -12.911761 9 C px 41 -11.465312 2 N s 97 -9.367960 4 C py 257 -8.874324 10 N s 96 -6.828394 4 C px 150 -5.551267 6 C px 340 -4.203580 13 C py 338 4.064588 13 C s Vector 86 Occ=0.000000D+00 E= 3.281289D-01 MO Center= 2.5D-01, -8.9D-01, 3.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 12.866467 2 N s 97 12.562060 4 C py 232 8.886966 9 C py 340 -7.561761 13 C py 257 -6.968293 10 N s 14 -6.401257 1 O s 124 -5.211160 5 C py 43 -5.148252 2 N py 231 -4.033345 9 C px 98 3.434775 4 C pz Vector 87 Occ=0.000000D+00 E= 3.297104D-01 MO Center= -5.4D-02, -3.6D-01, 4.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.812204 4 C s 149 -12.052122 6 C s 41 -8.332432 2 N s 257 -7.091875 10 N s 150 5.957279 6 C px 340 5.565824 13 C py 178 -5.022050 7 C py 232 4.882285 9 C py 231 4.778570 9 C px 230 4.330648 9 C s Vector 88 Occ=0.000000D+00 E= 3.403226D-01 MO Center= 8.6D-02, 1.9D-01, -2.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.296986 4 C py 257 -13.350898 10 N s 232 12.645494 9 C py 41 12.511728 2 N s 149 -11.252179 6 C s 95 10.759133 4 C s 311 6.225158 12 O s 233 5.895570 9 C pz 96 5.067254 4 C px 340 -4.887381 13 C py Vector 89 Occ=0.000000D+00 E= 3.493008D-01 MO Center= -1.9D-01, -5.6D-01, -6.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 6.337561 6 C px 231 5.323032 9 C px 124 -4.197778 5 C py 257 3.442982 10 N s 392 -3.424092 16 H s 258 -3.375252 10 N px 149 -3.302114 6 C s 177 -3.159826 7 C px 95 3.073651 4 C s 284 -3.076769 11 O s Vector 90 Occ=0.000000D+00 E= 3.547541D-01 MO Center= -3.2D-01, -6.7D-02, -5.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.632234 10 N s 340 -4.752831 13 C py 95 -3.665212 4 C s 149 3.222167 6 C s 41 -3.179569 2 N s 98 -1.952477 4 C pz 232 -1.524803 9 C py 43 -1.487908 2 N py 150 1.423465 6 C px 124 -1.347169 5 C py Vector 91 Occ=0.000000D+00 E= 3.619679D-01 MO Center= 1.5D-01, 1.7D-01, -4.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 25.781699 4 C s 149 -23.305081 6 C s 340 10.843323 13 C py 150 10.497168 6 C px 97 7.583813 4 C py 96 7.495743 4 C px 231 7.452510 9 C px 42 -6.996917 2 N px 68 -5.747796 3 O s 178 -5.519335 7 C py Vector 92 Occ=0.000000D+00 E= 3.656237D-01 MO Center= -4.6D-01, 5.8D-02, -3.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 8.793068 9 C py 41 8.651205 2 N s 149 -7.779908 6 C s 95 7.735003 4 C s 98 6.833877 4 C pz 97 6.384769 4 C py 178 -5.460551 7 C py 257 -4.523232 10 N s 259 -4.308309 10 N py 150 3.643584 6 C px Vector 93 Occ=0.000000D+00 E= 3.727829D-01 MO Center= 7.8D-02, 8.2D-01, 5.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 14.557598 10 N s 232 -6.838943 9 C py 41 5.732340 2 N s 284 -5.578575 11 O s 231 5.230522 9 C px 178 4.683536 7 C py 179 3.882622 7 C pz 258 -3.559669 10 N px 233 -3.496156 9 C pz 230 -3.084935 9 C s Vector 94 Occ=0.000000D+00 E= 3.796304D-01 MO Center= 1.2D-01, 1.8D-01, -1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 26.087905 6 C s 95 -22.158449 4 C s 177 -12.528492 7 C px 340 -10.498998 13 C py 178 7.832693 7 C py 257 -7.514037 10 N s 123 -6.467216 5 C px 258 -4.919316 10 N px 311 4.583936 12 O s 231 -4.120623 9 C px Vector 95 Occ=0.000000D+00 E= 3.846706D-01 MO Center= 2.3D-01, 8.0D-01, 2.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 11.071098 4 C s 149 -10.446131 6 C s 340 5.982141 13 C py 177 4.676191 7 C px 41 -3.637286 2 N s 150 3.170746 6 C px 311 -3.111092 12 O s 260 2.673698 10 N pz 172 2.204824 7 C s 258 2.063322 10 N px Vector 96 Occ=0.000000D+00 E= 3.897789D-01 MO Center= 1.7D-01, 7.0D-01, 2.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 8.134016 13 C py 95 8.072306 4 C s 149 -5.855777 6 C s 177 5.167102 7 C px 232 -4.464065 9 C py 341 -3.866391 13 C pz 150 3.188392 6 C px 233 3.029613 9 C pz 339 2.804412 13 C px 392 -2.693464 16 H s Vector 97 Occ=0.000000D+00 E= 3.937190D-01 MO Center= 4.6D-01, -8.8D-02, 3.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.946073 4 C s 149 -6.495748 6 C s 340 5.973467 13 C py 41 4.282995 2 N s 124 4.216580 5 C py 178 -3.879724 7 C py 382 3.361910 15 H s 179 -3.149643 7 C pz 150 3.100394 6 C px 258 2.976970 10 N px Vector 98 Occ=0.000000D+00 E= 3.986935D-01 MO Center= 5.0D-01, -5.2D-01, 3.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.821074 6 C s 124 5.843690 5 C py 150 5.262938 6 C px 382 5.165639 15 H s 123 -4.937198 5 C px 392 -4.116526 16 H s 95 -3.821192 4 C s 177 -3.790534 7 C px 179 3.199575 7 C pz 381 2.798509 15 H s Vector 99 Occ=0.000000D+00 E= 4.047244D-01 MO Center= 2.4D-01, 2.3D-01, 3.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 15.190896 6 C s 95 -13.773412 4 C s 257 -10.856607 10 N s 97 -6.878119 4 C py 177 -6.777529 7 C px 98 -5.278034 4 C pz 150 -5.153314 6 C px 231 -4.836158 9 C px 233 -4.699078 9 C pz 96 -3.657214 4 C px Vector 100 Occ=0.000000D+00 E= 4.100102D-01 MO Center= 1.9D-01, -3.6D-01, 1.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.946992 4 C s 340 12.628350 13 C py 149 -12.129257 6 C s 124 7.118924 5 C py 177 7.053453 7 C px 151 -6.860549 6 C py 41 -6.008806 2 N s 232 -5.891910 9 C py 150 5.349618 6 C px 97 -4.643598 4 C py Vector 101 Occ=0.000000D+00 E= 4.146084D-01 MO Center= 3.3D-02, 6.7D-01, 1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -7.953293 6 C s 95 7.270253 4 C s 339 -6.020621 13 C px 150 -4.546021 6 C px 412 -3.560195 18 H s 260 -3.421189 10 N pz 340 3.290925 13 C py 392 3.242873 16 H s 311 3.151999 12 O s 177 2.824466 7 C px Vector 102 Occ=0.000000D+00 E= 4.185098D-01 MO Center= 5.3D-02, -8.1D-01, -1.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 11.158781 6 C px 231 11.082150 9 C px 149 -9.764742 6 C s 95 8.198490 4 C s 392 -6.496482 16 H s 257 6.388779 10 N s 124 5.521955 5 C py 338 -5.518341 13 C s 382 4.504040 15 H s 96 4.290098 4 C px Vector 103 Occ=0.000000D+00 E= 4.265592D-01 MO Center= -4.9D-02, -2.4D-02, 1.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 56.698356 4 C s 149 -52.330332 6 C s 178 -19.804652 7 C py 232 19.175406 9 C py 41 -18.219017 2 N s 177 14.374625 7 C px 231 13.574530 9 C px 230 9.831052 9 C s 97 8.693679 4 C py 123 7.433303 5 C px Vector 104 Occ=0.000000D+00 E= 4.319492D-01 MO Center= -9.0D-02, -5.0D-01, -3.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 11.268617 2 N px 123 8.755448 5 C px 68 7.949151 3 O s 96 -7.612397 4 C px 149 -7.241903 6 C s 43 -7.108858 2 N py 14 -6.780374 1 O s 95 6.547801 4 C s 178 -6.258134 7 C py 232 5.880557 9 C py Vector 105 Occ=0.000000D+00 E= 4.338852D-01 MO Center= -2.0D-01, 1.0D+00, 3.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 30.558713 4 C s 149 -29.491180 6 C s 231 15.500436 9 C px 258 -10.259080 10 N px 233 10.166935 9 C pz 178 -9.841634 7 C py 150 9.312549 6 C px 260 -8.004643 10 N pz 311 7.607560 12 O s 232 7.464100 9 C py Vector 106 Occ=0.000000D+00 E= 4.410062D-01 MO Center= 1.9D-01, -7.8D-01, -1.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 33.273470 6 C s 95 -29.946072 4 C s 177 -13.758614 7 C px 123 -10.997960 5 C px 178 9.910988 7 C py 340 -8.029265 13 C py 233 -7.819671 9 C pz 150 7.529523 6 C px 231 -6.313864 9 C px 392 -6.174462 16 H s Vector 107 Occ=0.000000D+00 E= 4.448439D-01 MO Center= 6.2D-02, -4.8D-01, -3.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 7.067756 4 C pz 203 -6.761229 8 O s 177 6.475655 7 C px 150 -5.592678 6 C px 44 -5.508233 2 N pz 149 -4.910390 6 C s 259 -4.348148 10 N py 340 3.882032 13 C py 341 -3.829679 13 C pz 392 3.817358 16 H s Vector 108 Occ=0.000000D+00 E= 4.473491D-01 MO Center= 6.9D-02, -3.4D-01, 4.5D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.456342 4 C s 149 -6.287188 6 C s 177 4.752217 7 C px 232 4.249523 9 C py 124 3.788532 5 C py 382 3.557472 15 H s 179 3.423189 7 C pz 259 -3.144351 10 N py 341 2.758766 13 C pz 98 -2.714325 4 C pz Vector 109 Occ=0.000000D+00 E= 4.558490D-01 MO Center= -3.1D-01, 2.6D-01, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.349778 6 C s 95 -9.540498 4 C s 340 6.971214 13 C py 232 -6.641573 9 C py 97 -6.604400 4 C py 233 -6.563362 9 C pz 257 -4.989666 10 N s 231 -4.470814 9 C px 178 4.405347 7 C py 203 4.235479 8 O s Vector 110 Occ=0.000000D+00 E= 4.584578D-01 MO Center= 2.6D-01, -1.0D-01, 4.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 18.973380 6 C s 95 -14.728557 4 C s 124 -9.631084 5 C py 203 -8.585121 8 O s 233 -8.121025 9 C pz 340 -7.656336 13 C py 177 -6.810547 7 C px 178 6.224651 7 C py 382 -5.550952 15 H s 338 5.185888 13 C s Vector 111 Occ=0.000000D+00 E= 4.679920D-01 MO Center= -4.7D-01, 4.8D-01, -4.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 9.065237 13 C px 231 -8.193414 9 C px 179 5.871313 7 C pz 177 4.597498 7 C px 43 -4.365033 2 N py 68 4.178450 3 O s 258 4.153082 10 N px 259 -4.115381 10 N py 233 -4.050175 9 C pz 95 -3.890471 4 C s Vector 112 Occ=0.000000D+00 E= 4.740562D-01 MO Center= -1.1D-01, -3.9D-02, 1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.601398 4 C s 149 -11.402727 6 C s 258 -7.062000 10 N px 150 6.709229 6 C px 42 -6.558141 2 N px 96 6.158713 4 C px 231 6.083147 9 C px 151 -5.532980 6 C py 284 -5.405281 11 O s 98 5.341978 4 C pz Vector 113 Occ=0.000000D+00 E= 4.798241D-01 MO Center= -3.5D-01, 4.1D-01, 3.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 9.276984 9 C py 95 -8.161747 4 C s 259 -8.063879 10 N py 340 -7.103539 13 C py 149 7.017910 6 C s 177 -5.407289 7 C px 311 4.107138 12 O s 338 -4.050453 13 C s 43 3.805221 2 N py 339 -3.649901 13 C px Vector 114 Occ=0.000000D+00 E= 4.846061D-01 MO Center= -6.9D-01, 1.1D-03, -3.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -58.732821 6 C s 95 56.542999 4 C s 231 26.400205 9 C px 178 -17.095368 7 C py 340 17.161986 13 C py 150 11.616530 6 C px 232 10.214409 9 C py 177 9.827951 7 C px 338 -8.693127 13 C s 96 7.829732 4 C px Vector 115 Occ=0.000000D+00 E= 4.861590D-01 MO Center= 5.5D-01, 1.3D+00, 5.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 178 10.060642 7 C py 95 -7.843411 4 C s 203 -7.027649 8 O s 149 6.333918 6 C s 232 -6.190107 9 C py 124 4.535855 5 C py 123 -4.418297 5 C px 230 -3.788298 9 C s 257 3.613430 10 N s 382 3.240473 15 H s Vector 116 Occ=0.000000D+00 E= 4.950635D-01 MO Center= -1.5D-01, -1.4D-01, -3.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.599792 6 C s 95 -8.114385 4 C s 203 6.514756 8 O s 42 -4.462495 2 N px 177 -4.373215 7 C px 124 -4.333177 5 C py 340 -4.015663 13 C py 401 -3.989493 17 H s 341 -3.957879 13 C pz 231 -3.763233 9 C px Vector 117 Occ=0.000000D+00 E= 5.068443D-01 MO Center= -2.6D-01, -4.3D-01, -5.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.696994 2 N py 340 6.390414 13 C py 14 6.240583 1 O s 421 -5.440801 19 H s 260 4.635562 10 N pz 97 -4.527249 4 C py 95 4.195723 4 C s 41 -3.897820 2 N s 365 3.631244 14 O s 232 -3.505274 9 C py Vector 118 Occ=0.000000D+00 E= 5.113759D-01 MO Center= -4.0D-01, -6.1D-01, -6.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 27.789027 4 C s 149 -27.654457 6 C s 177 11.371433 7 C px 232 10.890614 9 C py 97 10.566575 4 C py 43 -8.009492 2 N py 178 -7.215254 7 C py 233 6.374301 9 C pz 14 -5.439591 1 O s 123 5.229240 5 C px Vector 119 Occ=0.000000D+00 E= 5.181909D-01 MO Center= 1.5D-01, 1.8D-02, -4.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 9.934125 13 C py 97 -6.803437 4 C py 95 6.414849 4 C s 203 -6.220900 8 O s 41 -5.915803 2 N s 96 -5.758292 4 C px 68 5.426644 3 O s 42 5.255991 2 N px 177 5.280288 7 C px 124 5.135734 5 C py Vector 120 Occ=0.000000D+00 E= 5.341552D-01 MO Center= 2.9D-01, 1.3D+00, 7.5D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 28.086512 4 C s 149 -23.871756 6 C s 257 -17.200036 10 N s 232 16.006473 9 C py 178 -11.204801 7 C py 259 -8.957951 10 N py 233 8.426304 9 C pz 311 8.255449 12 O s 150 6.604318 6 C px 230 6.447134 9 C s Vector 121 Occ=0.000000D+00 E= 5.432986D-01 MO Center= 1.2D-01, 6.0D-02, 2.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 19.407710 4 C s 149 -18.942409 6 C s 257 -10.807326 10 N s 340 8.483843 13 C py 41 8.397303 2 N s 178 -6.337508 7 C py 284 6.282383 11 O s 232 5.854339 9 C py 68 -5.800241 3 O s 177 5.817610 7 C px Vector 122 Occ=0.000000D+00 E= 5.465776D-01 MO Center= -2.2D-01, -6.7D-01, -7.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -40.163688 6 C s 95 39.613990 4 C s 231 12.397260 9 C px 178 -12.054081 7 C py 177 11.552645 7 C px 232 11.407504 9 C py 341 8.548866 13 C pz 365 7.690329 14 O s 233 7.620856 9 C pz 340 6.730658 13 C py Vector 123 Occ=0.000000D+00 E= 5.546943D-01 MO Center= -7.1D-01, -3.4D-01, -2.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 21.944127 2 N s 14 -9.353019 1 O s 68 -8.426922 3 O s 95 -7.801026 4 C s 257 7.727578 10 N s 284 -6.121598 11 O s 149 5.906234 6 C s 311 -4.268972 12 O s 341 -3.837910 13 C pz 96 3.642111 4 C px Vector 124 Occ=0.000000D+00 E= 5.583173D-01 MO Center= -1.1D+00, -1.2D-01, -3.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 17.577808 10 N s 41 14.213047 2 N s 232 -10.594863 9 C py 95 -7.693088 4 C s 178 7.592280 7 C py 284 -7.242444 11 O s 97 6.903254 4 C py 339 6.570088 13 C px 68 -5.819629 3 O s 42 -4.967971 2 N px Vector 125 Occ=0.000000D+00 E= 5.734390D-01 MO Center= -3.9D-01, 1.1D+00, -6.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 15.521768 14 O s 149 -13.442890 6 C s 257 11.666549 10 N s 95 10.946614 4 C s 231 8.632461 9 C px 421 -8.190179 19 H s 258 -6.143431 10 N px 284 -5.933449 11 O s 340 -5.138697 13 C py 341 4.793070 13 C pz Vector 126 Occ=0.000000D+00 E= 5.809161D-01 MO Center= -3.7D-01, 3.4D-01, -3.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 28.177836 10 N s 41 -17.724545 2 N s 232 -13.338768 9 C py 284 -12.378461 11 O s 311 -10.887436 12 O s 14 10.140226 1 O s 97 -9.494572 4 C py 259 5.686189 10 N py 43 5.201730 2 N py 68 4.320788 3 O s Vector 127 Occ=0.000000D+00 E= 5.996348D-01 MO Center= 3.4D-01, -2.3D-01, 1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -36.834706 6 C s 95 35.757913 4 C s 41 -16.924439 2 N s 178 -12.374612 7 C py 232 11.489954 9 C py 231 10.918098 9 C px 68 8.596290 3 O s 177 8.096763 7 C px 311 7.784566 12 O s 233 6.137674 9 C pz Vector 128 Occ=0.000000D+00 E= 6.220405D-01 MO Center= 1.1D+00, -2.5D-01, 1.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 12.211715 6 C s 95 -10.641013 4 C s 284 6.632110 11 O s 68 -5.526349 3 O s 232 -5.419292 9 C py 14 5.195050 1 O s 311 -4.976590 12 O s 43 4.888466 2 N py 97 -4.630601 4 C py 42 -4.436066 2 N px Vector 129 Occ=0.000000D+00 E= 6.377935D-01 MO Center= 5.0D-01, -2.5D-01, 3.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -12.678209 12 O s 68 12.253352 3 O s 149 -12.008690 6 C s 42 9.893545 2 N px 257 9.397433 10 N s 95 9.140840 4 C s 177 7.940877 7 C px 258 7.835510 10 N px 14 -7.500081 1 O s 150 -6.247145 6 C px Vector 130 Occ=0.000000D+00 E= 6.444136D-01 MO Center= 7.4D-01, 7.3D-01, 4.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 15.288722 12 O s 284 -11.645323 11 O s 258 -9.122651 10 N px 260 -7.898063 10 N pz 340 -7.186079 13 C py 97 6.806011 4 C py 41 6.534094 2 N s 259 -5.988144 10 N py 232 5.358010 9 C py 68 -5.072173 3 O s Vector 131 Occ=0.000000D+00 E= 6.481107D-01 MO Center= 5.8D-01, -8.4D-01, 3.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.304131 3 O s 150 9.858088 6 C px 42 7.834136 2 N px 14 -7.196862 1 O s 43 -6.580268 2 N py 392 -6.521272 16 H s 95 5.819966 4 C s 41 -5.599832 2 N s 118 5.497068 5 C s 145 -5.509447 6 C s Vector 132 Occ=0.000000D+00 E= 6.635709D-01 MO Center= 5.8D-01, 2.1D-01, -2.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 6.540272 13 C py 257 5.469263 10 N s 95 5.376663 4 C s 149 -5.160538 6 C s 150 4.989718 6 C px 68 -4.658667 3 O s 42 -4.483972 2 N px 41 4.120211 2 N s 311 -4.115127 12 O s 96 3.260339 4 C px Vector 133 Occ=0.000000D+00 E= 6.755654D-01 MO Center= 5.6D-01, -1.3D-01, 8.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 7.949051 11 O s 340 -7.353617 13 C py 257 -6.317995 10 N s 14 -5.742457 1 O s 97 5.165842 4 C py 43 -4.871935 2 N py 232 4.737418 9 C py 68 4.490298 3 O s 42 4.228002 2 N px 149 4.175504 6 C s Vector 134 Occ=0.000000D+00 E= 6.821080D-01 MO Center= 1.3D-02, 3.0D-01, 3.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 25.519580 4 C s 149 -25.550142 6 C s 311 -13.762455 12 O s 284 13.282174 11 O s 68 -11.804341 3 O s 14 11.729059 1 O s 340 11.577709 13 C py 42 -10.072044 2 N px 178 -9.891115 7 C py 258 9.707612 10 N px Vector 135 Occ=0.000000D+00 E= 6.871643D-01 MO Center= 4.8D-01, -9.6D-01, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 15.688984 1 O s 149 14.873566 6 C s 95 -13.427426 4 C s 68 -12.003995 3 O s 42 -10.278924 2 N px 43 9.344125 2 N py 178 6.574900 7 C py 232 -6.448560 9 C py 123 -6.335168 5 C px 97 -5.848444 4 C py Vector 136 Occ=0.000000D+00 E= 6.963959D-01 MO Center= 2.7D-01, -5.8D-01, -1.3D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -17.283722 6 C s 95 16.303149 4 C s 97 7.874160 4 C py 14 -7.635813 1 O s 41 5.678390 2 N s 232 5.464356 9 C py 421 -5.489241 19 H s 178 -5.053260 7 C py 123 4.777848 5 C px 231 4.453676 9 C px Vector 137 Occ=0.000000D+00 E= 7.002039D-01 MO Center= 1.1D+00, -5.6D-01, 1.5D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -8.087299 6 C s 41 7.942158 2 N s 95 7.745106 4 C s 232 6.176704 9 C py 97 5.810978 4 C py 257 -4.752759 10 N s 311 4.193960 12 O s 98 4.072291 4 C pz 14 -3.818162 1 O s 96 3.453244 4 C px Vector 138 Occ=0.000000D+00 E= 7.109889D-01 MO Center= 3.9D-01, 5.4D-01, 3.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.156818 6 C s 95 -9.019141 4 C s 41 -7.910658 2 N s 257 -5.355638 10 N s 177 -4.744647 7 C px 97 -4.616034 4 C py 336 -3.957725 13 C py 68 3.318914 3 O s 284 3.311604 11 O s 340 -3.188203 13 C py Vector 139 Occ=0.000000D+00 E= 7.202749D-01 MO Center= 4.4D-01, -6.0D-01, 1.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 -6.864625 13 C py 41 6.707328 2 N s 95 -6.129612 4 C s 14 -5.620503 1 O s 311 4.837627 12 O s 43 -4.593973 2 N py 258 -4.526078 10 N px 97 4.339817 4 C py 177 -4.053684 7 C px 284 -3.575499 11 O s Vector 140 Occ=0.000000D+00 E= 7.241237D-01 MO Center= 1.0D+00, 3.5D-01, 4.0D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 231 6.055655 9 C px 118 -5.397177 5 C s 177 -3.908507 7 C px 258 -3.654586 10 N px 150 3.579745 6 C px 145 3.514175 6 C s 147 -3.033530 6 C py 120 -3.014710 5 C py 96 2.966094 4 C px 257 2.916508 10 N s Vector 141 Occ=0.000000D+00 E= 7.471303D-01 MO Center= 1.9D-01, -1.4D-01, 1.8D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.492168 4 C s 149 -18.596545 6 C s 340 9.126629 13 C py 257 -8.908746 10 N s 177 7.826863 7 C px 284 5.740328 11 O s 178 -5.509090 7 C py 232 4.527394 9 C py 41 -4.304791 2 N s 258 4.190739 10 N px Vector 142 Occ=0.000000D+00 E= 7.529811D-01 MO Center= 1.0D+00, -3.6D-01, 1.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.277452 4 C s 14 5.657325 1 O s 149 -5.490305 6 C s 42 -4.167376 2 N px 172 -4.114633 7 C s 124 4.093186 5 C py 43 3.596906 2 N py 91 3.598189 4 C s 147 3.432945 6 C py 68 -3.328511 3 O s Vector 143 Occ=0.000000D+00 E= 7.598074D-01 MO Center= 1.2D-02, -3.5D-02, -1.0D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.109183 4 C s 149 -12.992464 6 C s 340 9.282513 13 C py 68 -5.936715 3 O s 14 5.040547 1 O s 42 -4.961486 2 N px 231 3.965335 9 C px 177 3.932896 7 C px 150 3.431099 6 C px 339 -3.309229 13 C px Vector 144 Occ=0.000000D+00 E= 7.775214D-01 MO Center= 9.6D-02, -9.0D-02, -2.7D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.896130 4 C s 149 -14.633868 6 C s 284 8.251089 11 O s 177 8.111720 7 C px 41 -7.395403 2 N s 311 -6.759076 12 O s 340 6.649314 13 C py 258 6.211370 10 N px 260 5.324960 10 N pz 150 -4.830907 6 C px Vector 145 Occ=0.000000D+00 E= 7.898428D-01 MO Center= -3.0D-01, -2.0D-01, 1.6D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.989634 6 C s 95 -5.865379 4 C s 411 -5.878932 18 H s 97 4.777474 4 C py 233 -4.782812 9 C pz 177 -4.431667 7 C px 41 4.292951 2 N s 340 -4.088329 13 C py 339 -3.924133 13 C px 232 -3.857056 9 C py Vector 146 Occ=0.000000D+00 E= 7.980335D-01 MO Center= -9.6D-02, 1.7D-01, -1.5D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.835011 10 N s 233 4.270677 9 C pz 260 -4.038878 10 N pz 149 -3.974381 6 C s 259 -3.676712 10 N py 284 -3.414414 11 O s 228 -3.337164 9 C py 338 -3.350712 13 C s 341 -3.161444 13 C pz 172 -2.889880 7 C s Vector 147 Occ=0.000000D+00 E= 8.051847D-01 MO Center= 5.6D-01, -6.4D-01, 1.8D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.088130 10 N s 41 4.880068 2 N s 227 4.415746 9 C px 232 -3.329412 9 C py 93 2.818273 4 C py 411 -2.818431 18 H s 172 -2.709505 7 C s 341 2.641033 13 C pz 173 2.585172 7 C px 421 -2.574981 19 H s Vector 148 Occ=0.000000D+00 E= 8.102977D-01 MO Center= 8.9D-01, -7.9D-01, -5.7D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.186324 2 N s 97 6.681736 4 C py 124 -5.455363 5 C py 340 -5.100450 13 C py 381 -4.057701 15 H s 14 -3.766261 1 O s 123 3.623866 5 C px 150 -3.574579 6 C px 232 3.383306 9 C py 119 3.237915 5 C px Vector 149 Occ=0.000000D+00 E= 8.276888D-01 MO Center= 6.7D-01, -5.5D-01, 1.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.463937 10 N s 124 -5.858053 5 C py 381 -4.856799 15 H s 120 -4.239471 5 C py 41 3.218888 2 N s 365 -3.232613 14 O s 382 -3.216974 15 H s 123 3.093389 5 C px 226 3.001008 9 C s 232 -2.835103 9 C py Vector 150 Occ=0.000000D+00 E= 8.312365D-01 MO Center= -1.8D-01, -5.3D-02, -4.8D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.991059 13 C s 227 2.963489 9 C px 257 2.829123 10 N s 172 -2.482079 7 C s 411 -2.115196 18 H s 150 -2.021312 6 C px 253 1.848801 10 N s 120 -1.684812 5 C py 260 -1.656191 10 N pz 340 -1.608366 13 C py Vector 151 Occ=0.000000D+00 E= 8.455257D-01 MO Center= 8.8D-01, -4.1D-01, -4.6D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 9.888858 6 C px 95 8.754028 4 C s 149 -6.700732 6 C s 146 5.287743 6 C px 392 -5.222631 16 H s 123 -5.173526 5 C px 145 -5.168885 6 C s 42 -5.077370 2 N px 93 -4.747135 4 C py 391 -4.664246 16 H s Vector 152 Occ=0.000000D+00 E= 8.563656D-01 MO Center= 1.7D+00, 4.7D-01, 5.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 9.926013 6 C px 95 8.436672 4 C s 231 8.189548 9 C px 149 -6.747871 6 C s 145 4.419645 6 C s 392 -4.374147 16 H s 391 -4.197048 16 H s 258 -3.571807 10 N px 96 3.355355 4 C px 118 3.164083 5 C s Vector 153 Occ=0.000000D+00 E= 8.756498D-01 MO Center= 1.2D+00, 7.4D-01, 7.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.639900 10 N s 95 -4.289544 4 C s 150 -3.568698 6 C px 149 3.104072 6 C s 97 -3.086881 4 C py 124 2.991552 5 C py 259 -2.927465 10 N py 258 2.676269 10 N px 228 -2.551144 9 C py 253 2.494168 10 N s Vector 154 Occ=0.000000D+00 E= 8.857317D-01 MO Center= 5.9D-01, 1.6D-01, 5.8D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.389531 6 C s 41 5.163192 2 N s 227 -4.991319 9 C px 173 -4.446535 7 C px 365 -4.407500 14 O s 229 -3.126765 9 C pz 68 -3.092449 3 O s 95 2.716040 4 C s 336 -2.666436 13 C py 421 2.230614 19 H s Vector 155 Occ=0.000000D+00 E= 9.003474D-01 MO Center= 1.4D+00, -7.6D-01, 2.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.342841 6 C s 119 -5.448859 5 C px 147 -5.309556 6 C py 124 -4.017158 5 C py 92 -3.276111 4 C px 284 -3.260906 11 O s 118 -2.981985 5 C s 150 2.959295 6 C px 258 -2.909237 10 N px 149 2.755761 6 C s Vector 156 Occ=0.000000D+00 E= 9.070757D-01 MO Center= 9.5D-01, -3.4D-01, 7.6D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 12.051990 6 C s 95 -10.482481 4 C s 227 -8.287587 9 C px 118 7.538147 5 C s 257 -7.101408 10 N s 173 -6.529781 7 C px 177 -6.562341 7 C px 147 5.622909 6 C py 91 -5.173747 4 C s 203 4.930197 8 O s Vector 157 Occ=0.000000D+00 E= 9.290423D-01 MO Center= 7.9D-01, 7.3D-01, 4.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.898747 10 N s 226 -7.596504 9 C s 95 -6.956162 4 C s 232 -6.515237 9 C py 149 4.667648 6 C s 311 -4.427523 12 O s 233 -2.869960 9 C pz 97 -2.783742 4 C py 178 2.563754 7 C py 145 2.416131 6 C s Vector 158 Occ=0.000000D+00 E= 9.352631D-01 MO Center= 1.1D+00, -4.2D-01, 7.5D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -16.952055 6 C s 95 16.186400 4 C s 118 10.932046 5 C s 257 7.382026 10 N s 231 7.313917 9 C px 150 7.240376 6 C px 92 -6.512427 4 C px 172 -6.092077 7 C s 226 -5.299071 9 C s 334 -4.672807 13 C s Vector 159 Occ=0.000000D+00 E= 9.471439D-01 MO Center= -9.0D-02, -3.6D-01, -5.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.208035 4 C s 149 -13.913181 6 C s 41 -10.272134 2 N s 118 7.837700 5 C s 92 -7.470717 4 C px 91 6.049621 4 C s 336 5.332782 13 C py 145 -5.221036 6 C s 43 -4.789617 2 N py 178 -4.619078 7 C py Vector 160 Occ=0.000000D+00 E= 9.673911D-01 MO Center= 9.0D-01, 2.4D-01, 4.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.258031 4 C s 149 -7.394656 6 C s 91 6.486695 4 C s 172 6.158056 7 C s 41 -5.637170 2 N s 177 5.353847 7 C px 203 -5.106167 8 O s 228 -3.737522 9 C py 226 -3.254855 9 C s 119 2.890846 5 C px Vector 161 Occ=0.000000D+00 E= 9.738739D-01 MO Center= 3.4D-01, -1.2D+00, -2.8D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 9.758038 2 N s 91 -8.980529 4 C s 93 7.097427 4 C py 119 -5.102251 5 C px 334 -4.520673 13 C s 92 -4.177586 4 C px 97 4.173316 4 C py 118 3.904988 5 C s 258 -3.351112 10 N px 340 -3.216461 13 C py Vector 162 Occ=0.000000D+00 E= 9.837737D-01 MO Center= 3.9D-01, 7.7D-02, 1.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 12.656746 9 C s 95 8.158508 4 C s 149 -6.909692 6 C s 173 5.813057 7 C px 172 -5.697087 7 C s 91 5.279742 4 C s 232 4.642719 9 C py 257 -4.459745 10 N s 93 4.373890 4 C py 231 3.890825 9 C px Vector 163 Occ=0.000000D+00 E= 9.917436D-01 MO Center= 1.2D+00, 6.5D-02, 2.7D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 173 10.229237 7 C px 95 -9.091541 4 C s 149 7.665342 6 C s 91 -7.418893 4 C s 147 -7.335858 6 C py 203 -6.658320 8 O s 172 6.291569 7 C s 119 -5.993472 5 C px 145 -6.016680 6 C s 93 5.564956 4 C py Vector 164 Occ=0.000000D+00 E= 1.005799D+00 MO Center= 5.1D-02, 7.0D-01, 2.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.876698 6 C s 228 -7.659188 9 C py 118 -6.932783 5 C s 174 6.245514 7 C py 95 -4.936990 4 C s 149 4.875528 6 C s 334 -4.844969 13 C s 92 4.042893 4 C px 203 -3.344600 8 O s 229 -3.310232 9 C pz Vector 165 Occ=0.000000D+00 E= 1.013585D+00 MO Center= 7.7D-02, -2.2D-01, -3.1D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.643110 13 C s 118 -5.098481 5 C s 257 -4.658314 10 N s 232 4.581377 9 C py 92 4.475918 4 C px 93 -3.900054 4 C py 41 -3.530225 2 N s 336 -3.204865 13 C py 340 -3.105334 13 C py 339 -3.089733 13 C px Vector 166 Occ=0.000000D+00 E= 1.019068D+00 MO Center= -1.4D-01, -8.2D-01, -3.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -19.048972 6 C s 95 18.616324 4 C s 177 6.234481 7 C px 41 -5.690069 2 N s 178 -5.252682 7 C py 231 5.215816 9 C px 91 5.156620 4 C s 93 -4.146755 4 C py 123 3.940326 5 C px 118 3.881018 5 C s Vector 167 Occ=0.000000D+00 E= 1.027403D+00 MO Center= -6.8D-01, -1.6D-01, 5.8D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -15.785888 6 C s 95 14.881686 4 C s 231 6.155093 9 C px 232 5.053754 9 C py 178 -4.219872 7 C py 177 4.111675 7 C px 98 3.412816 4 C pz 97 3.330149 4 C py 150 3.135986 6 C px 259 -2.992750 10 N py Vector 168 Occ=0.000000D+00 E= 1.030074D+00 MO Center= 9.3D-02, 9.2D-01, 1.1D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 13.632482 6 C s 95 -11.062058 4 C s 257 -7.892855 10 N s 177 -6.493603 7 C px 203 5.450854 8 O s 174 -5.388934 7 C py 340 -4.703549 13 C py 226 4.376821 9 C s 231 -3.679063 9 C px 233 -3.514044 9 C pz Vector 169 Occ=0.000000D+00 E= 1.054249D+00 MO Center= 1.5D-01, 5.9D-01, 5.7D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.477318 7 C s 203 -7.111467 8 O s 174 5.934866 7 C py 227 -4.377609 9 C px 95 4.057607 4 C s 229 -2.859996 9 C pz 149 -2.485707 6 C s 175 2.470008 7 C pz 228 -2.356015 9 C py 199 -2.081357 8 O s Vector 170 Occ=0.000000D+00 E= 1.069680D+00 MO Center= -2.2D-01, -1.0D+00, -1.8D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.069974 2 N s 226 7.374230 9 C s 172 -5.860683 7 C s 95 -5.165463 4 C s 149 4.921950 6 C s 68 -4.222120 3 O s 173 3.387044 7 C px 340 3.246662 13 C py 145 3.017705 6 C s 284 2.723661 11 O s Vector 171 Occ=0.000000D+00 E= 1.090608D+00 MO Center= 2.3D-01, 9.0D-01, 3.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.410177 10 N s 226 6.253731 9 C s 95 -3.994206 4 C s 365 -3.693253 14 O s 334 -3.594431 13 C s 149 3.285507 6 C s 311 -3.052614 12 O s 228 -2.770759 9 C py 145 2.711811 6 C s 337 -2.649163 13 C pz Vector 172 Occ=0.000000D+00 E= 1.096185D+00 MO Center= 5.1D-01, -4.7D-01, -3.2D-03, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.247323 4 C s 149 -11.422049 6 C s 91 -8.601524 4 C s 334 7.952955 13 C s 41 -7.509791 2 N s 178 -5.318344 7 C py 231 4.110911 9 C px 93 -4.041964 4 C py 120 4.030275 5 C py 232 3.977782 9 C py Vector 173 Occ=0.000000D+00 E= 1.114877D+00 MO Center= 5.7D-01, 7.3D-01, 3.4D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.509149 6 C s 118 -8.084697 5 C s 174 6.514819 7 C py 257 6.531966 10 N s 91 5.846057 4 C s 173 -5.801851 7 C px 227 -4.471063 9 C px 334 -4.291587 13 C s 284 -4.224843 11 O s 340 -4.085057 13 C py Vector 174 Occ=0.000000D+00 E= 1.127300D+00 MO Center= 4.2D-01, -1.7D-01, 2.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 8.515847 5 C s 95 6.813751 4 C s 149 -6.812870 6 C s 91 -6.324755 4 C s 119 -3.957533 5 C px 145 -3.865257 6 C s 92 -3.795639 4 C px 340 3.144209 13 C py 41 -3.026616 2 N s 146 2.945304 6 C px Vector 175 Occ=0.000000D+00 E= 1.139353D+00 MO Center= 7.7D-01, -2.6D-01, 5.4D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 13.174634 6 C s 172 -12.674285 7 C s 226 10.105696 9 C s 91 8.714586 4 C s 118 -8.653991 5 C s 146 -7.814508 6 C px 95 7.727789 4 C s 149 -7.064520 6 C s 174 6.886714 7 C py 334 -6.877486 13 C s Vector 176 Occ=0.000000D+00 E= 1.156248D+00 MO Center= 2.6D-01, 6.5D-01, 1.3D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.093603 4 C s 149 -15.116067 6 C s 172 -11.636462 7 C s 226 9.686600 9 C s 178 -6.060138 7 C py 91 5.849561 4 C s 118 -5.872639 5 C s 173 5.533430 7 C px 227 5.334066 9 C px 231 5.000065 9 C px Vector 177 Occ=0.000000D+00 E= 1.161339D+00 MO Center= -5.1D-02, -8.1D-02, -7.2D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 9.480344 13 C s 227 7.029489 9 C px 172 -5.910188 7 C s 174 -4.156577 7 C py 118 4.103278 5 C s 173 4.047954 7 C px 229 3.785148 9 C pz 145 -3.624974 6 C s 91 -3.221320 4 C s 336 3.102075 13 C py Vector 178 Occ=0.000000D+00 E= 1.191678D+00 MO Center= -2.7D-01, 3.8D-01, -4.6D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 13.214323 9 C s 172 -10.434799 7 C s 334 -5.383539 13 C s 95 -4.829811 4 C s 91 4.796070 4 C s 173 4.682480 7 C px 335 -4.449468 13 C px 227 4.384230 9 C px 149 3.484687 6 C s 118 -3.191198 5 C s Vector 179 Occ=0.000000D+00 E= 1.204319D+00 MO Center= 9.5D-03, -3.0D-01, -9.6D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 6.272647 6 C s 172 -4.153717 7 C s 311 -3.648395 12 O s 149 -3.321860 6 C s 91 3.262660 4 C s 95 3.264003 4 C s 226 3.078616 9 C s 257 3.016279 10 N s 334 -3.011611 13 C s 336 2.861603 13 C py Vector 180 Occ=0.000000D+00 E= 1.214037D+00 MO Center= -4.3D-02, 7.0D-02, -1.0D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 11.702878 5 C s 145 -11.714801 6 C s 120 4.696956 5 C py 146 4.234089 6 C px 92 -4.046674 4 C px 336 3.534006 13 C py 174 -3.339639 7 C py 41 -3.306849 2 N s 253 2.937964 10 N s 227 2.680066 9 C px Vector 181 Occ=0.000000D+00 E= 1.224334D+00 MO Center= -1.9D-01, -3.0D-01, -4.3D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 11.546479 4 C s 149 -11.239716 6 C s 118 9.503207 5 C s 91 -9.434794 4 C s 145 -6.468403 6 C s 41 -5.800850 2 N s 178 -4.486354 7 C py 231 4.439762 9 C px 120 4.193055 5 C py 253 -3.785564 10 N s Vector 182 Occ=0.000000D+00 E= 1.225657D+00 MO Center= -4.2D-01, -8.7D-01, -1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -12.566828 6 C s 95 12.145429 4 C s 145 -5.699169 6 C s 37 -5.558128 2 N s 118 5.349226 5 C s 177 5.250711 7 C px 340 4.032183 13 C py 41 -3.998584 2 N s 14 3.640334 1 O s 91 -3.452612 4 C s Vector 183 Occ=0.000000D+00 E= 1.235916D+00 MO Center= -2.4D-01, 2.0D-01, 1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 -5.486016 7 C s 95 5.318347 4 C s 149 -5.062869 6 C s 334 4.494308 13 C s 145 3.391505 6 C s 118 -3.347660 5 C s 226 3.099560 9 C s 340 2.971961 13 C py 311 -2.754561 12 O s 365 -2.364473 14 O s Vector 184 Occ=0.000000D+00 E= 1.242022D+00 MO Center= 3.6D-01, 5.9D-01, 4.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.015553 4 C s 311 3.620929 12 O s 334 -3.472578 13 C s 95 3.077208 4 C s 149 -3.059696 6 C s 14 2.690902 1 O s 93 2.647469 4 C py 203 -2.536558 8 O s 227 2.543243 9 C px 41 -2.450179 2 N s Vector 185 Occ=0.000000D+00 E= 1.252999D+00 MO Center= 7.4D-01, 8.9D-01, 5.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -14.531620 6 C s 95 14.067078 4 C s 172 -9.290623 7 C s 178 -8.388756 7 C py 232 7.795032 9 C py 257 -4.715710 10 N s 203 4.305668 8 O s 231 4.107855 9 C px 365 3.999546 14 O s 145 3.858839 6 C s Vector 186 Occ=0.000000D+00 E= 1.254998D+00 MO Center= -3.9D-01, -1.2D+00, -2.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.635197 6 C s 118 -9.228931 5 C s 91 8.837141 4 C s 149 -7.649549 6 C s 95 6.573381 4 C s 334 -5.995120 13 C s 37 -4.216955 2 N s 172 -3.991470 7 C s 146 -3.651857 6 C px 231 3.463620 9 C px Vector 187 Occ=0.000000D+00 E= 1.256238D+00 MO Center= -2.6D-01, -1.1D+00, -3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -9.817408 5 C s 91 9.077498 4 C s 145 7.162290 6 C s 92 3.465860 4 C px 340 3.472148 13 C py 146 -3.278581 6 C px 119 3.259810 5 C px 120 -3.082462 5 C py 172 -3.029321 7 C s 68 2.949266 3 O s Vector 188 Occ=0.000000D+00 E= 1.264863D+00 MO Center= -2.4D-01, -4.6D-01, -3.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 5.865932 9 C s 173 5.045629 7 C px 149 -4.989627 6 C s 227 4.426790 9 C px 95 4.346654 4 C s 177 3.967040 7 C px 92 -3.491724 4 C px 257 3.359846 10 N s 203 -3.331102 8 O s 172 -3.202222 7 C s Vector 189 Occ=0.000000D+00 E= 1.277022D+00 MO Center= 4.1D-01, 2.4D-01, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.624153 6 C s 149 -5.836094 6 C s 95 5.402401 4 C s 118 -5.242919 5 C s 119 -4.907800 5 C px 68 4.275999 3 O s 174 4.275904 7 C py 203 -4.296976 8 O s 120 -4.085162 5 C py 14 -4.015921 1 O s Vector 190 Occ=0.000000D+00 E= 1.279789D+00 MO Center= 8.8D-01, 6.6D-01, 4.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -15.148758 6 C s 95 14.084304 4 C s 231 6.465403 9 C px 14 4.843811 1 O s 178 -4.749193 7 C py 233 4.751428 9 C pz 145 -4.452043 6 C s 179 -4.234766 7 C pz 91 4.053125 4 C s 365 3.957018 14 O s Vector 191 Occ=0.000000D+00 E= 1.287322D+00 MO Center= -2.1D-01, 1.4D-02, -3.1D-03, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.711235 4 C s 149 -15.854946 6 C s 145 8.685650 6 C s 340 6.207259 13 C py 178 -5.492193 7 C py 284 5.080040 11 O s 257 -4.881014 10 N s 91 -4.661436 4 C s 177 4.070307 7 C px 231 4.012479 9 C px Vector 192 Occ=0.000000D+00 E= 1.306061D+00 MO Center= -5.0D-01, 9.3D-02, -1.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -13.474675 6 C s 95 13.057745 4 C s 226 -7.366152 9 C s 172 6.958375 7 C s 173 -5.425022 7 C px 231 4.858589 9 C px 284 -4.882262 11 O s 340 4.616813 13 C py 227 -4.547871 9 C px 93 4.118624 4 C py Vector 193 Occ=0.000000D+00 E= 1.312574D+00 MO Center= -5.1D-01, -2.7D-01, -8.6D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.698978 6 C s 118 -7.609924 5 C s 172 -6.959924 7 C s 257 6.535680 10 N s 120 -4.791470 5 C py 146 -4.180152 6 C px 95 -3.865906 4 C s 232 -3.629129 9 C py 91 3.482686 4 C s 284 -3.455617 11 O s Vector 194 Occ=0.000000D+00 E= 1.313444D+00 MO Center= -3.3D-01, -3.8D-01, -2.6D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.932739 4 C s 149 -9.603210 6 C s 172 9.022708 7 C s 118 8.850641 5 C s 226 -8.208223 9 C s 227 -6.056508 9 C px 91 -5.789700 4 C s 173 -5.755572 7 C px 68 -5.425782 3 O s 253 4.296756 10 N s Vector 195 Occ=0.000000D+00 E= 1.328098D+00 MO Center= 1.3D-02, 7.6D-01, 2.4D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -9.058469 12 O s 284 8.466135 11 O s 334 -7.813922 13 C s 365 6.636738 14 O s 258 5.545840 10 N px 172 5.275289 7 C s 254 4.525374 10 N px 256 4.299603 10 N pz 260 4.191821 10 N pz 307 -3.794601 12 O s Vector 196 Occ=0.000000D+00 E= 1.330044D+00 MO Center= -1.6D-01, -6.4D-02, -1.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -17.995513 6 C s 95 17.793817 4 C s 257 -6.287783 10 N s 178 -5.836579 7 C py 311 5.697841 12 O s 232 5.391541 9 C py 177 4.710945 7 C px 147 -4.226116 6 C py 340 4.119555 13 C py 227 4.038614 9 C px Vector 197 Occ=0.000000D+00 E= 1.337698D+00 MO Center= -2.6D-01, -3.1D-01, -1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -8.500357 5 C s 14 8.163256 1 O s 149 7.610411 6 C s 68 -7.434465 3 O s 311 -6.784783 12 O s 92 6.489790 4 C px 95 -6.264254 4 C s 226 -6.195009 9 C s 42 -6.155728 2 N px 227 -5.652137 9 C px Vector 198 Occ=0.000000D+00 E= 1.348131D+00 MO Center= 1.2D-01, 2.2D-01, 2.8D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.366815 13 C s 172 6.124495 7 C s 228 5.101641 9 C py 174 -4.588937 7 C py 118 -4.475069 5 C s 41 4.451919 2 N s 92 4.086294 4 C px 145 -4.006775 6 C s 253 -3.876537 10 N s 97 3.704876 4 C py Vector 199 Occ=0.000000D+00 E= 1.359818D+00 MO Center= -8.0D-01, -1.1D-01, -2.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.905365 4 C s 149 -13.315291 6 C s 232 6.313177 9 C py 14 5.945934 1 O s 178 -5.735832 7 C py 257 -5.557241 10 N s 118 -5.170467 5 C s 340 4.484013 13 C py 41 -4.353422 2 N s 43 4.112994 2 N py Vector 200 Occ=0.000000D+00 E= 1.365578D+00 MO Center= 3.5D-01, -5.5D-01, -7.0D-03, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 14.691835 7 C s 227 -9.059935 9 C px 226 -6.541143 9 C s 334 -6.168470 13 C s 145 -6.012268 6 C s 95 -5.774481 4 C s 173 -5.375336 7 C px 149 5.180164 6 C s 254 3.732224 10 N px 14 -3.587337 1 O s Vector 201 Occ=0.000000D+00 E= 1.386023D+00 MO Center= 3.9D-01, 1.1D-01, 8.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 11.939622 5 C s 145 -9.589061 6 C s 172 7.958274 7 C s 92 -5.416492 4 C px 226 -5.430054 9 C s 14 -4.562238 1 O s 120 4.513434 5 C py 146 4.214728 6 C px 311 -3.807725 12 O s 68 3.616169 3 O s Vector 202 Occ=0.000000D+00 E= 1.395590D+00 MO Center= -6.6D-01, 6.4D-02, -4.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 7.776087 9 C px 172 -6.046482 7 C s 149 -6.009936 6 C s 68 -5.643268 3 O s 95 5.344175 4 C s 41 5.075898 2 N s 340 5.005328 13 C py 42 -4.811606 2 N px 253 4.813305 10 N s 284 -4.502297 11 O s Vector 203 Occ=0.000000D+00 E= 1.398686D+00 MO Center= -9.1D-02, -5.6D-01, -1.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 14.232265 6 C s 118 -9.601936 5 C s 37 8.404908 2 N s 172 -7.456301 7 C s 93 6.866936 4 C py 120 -6.534273 5 C py 41 5.977819 2 N s 146 -5.395082 6 C px 334 -5.302851 13 C s 91 4.824160 4 C s Vector 204 Occ=0.000000D+00 E= 1.411580D+00 MO Center= 5.8D-01, -1.1D-01, -9.3D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.604910 4 C s 334 -5.177144 13 C s 118 5.037671 5 C s 145 -5.016614 6 C s 147 4.262472 6 C py 93 4.193393 4 C py 172 -3.305733 7 C s 119 3.185654 5 C px 284 3.175989 11 O s 38 3.069085 2 N px Vector 205 Occ=0.000000D+00 E= 1.417253D+00 MO Center= 5.4D-02, 1.0D-01, 3.9D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -4.572024 13 C s 257 4.443242 10 N s 340 -4.010273 13 C py 365 3.906649 14 O s 41 -3.704304 2 N s 145 -3.223804 6 C s 68 2.965806 3 O s 172 2.794692 7 C s 311 -2.803474 12 O s 254 2.744250 10 N px Vector 206 Occ=0.000000D+00 E= 1.436689D+00 MO Center= 2.3D-01, -1.3D-01, 3.9D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 11.721287 13 C s 226 -7.832532 9 C s 14 5.936090 1 O s 93 -5.229151 4 C py 68 -4.786329 3 O s 42 -4.611520 2 N px 91 -3.836255 4 C s 43 3.631869 2 N py 335 3.527538 13 C px 173 -3.345839 7 C px Vector 207 Occ=0.000000D+00 E= 1.446209D+00 MO Center= 1.5D-01, 1.2D+00, 4.4D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 -6.866351 9 C py 91 6.522553 4 C s 334 -6.083640 13 C s 14 5.841239 1 O s 119 5.666607 5 C px 311 -5.690397 12 O s 147 5.433072 6 C py 340 5.323692 13 C py 253 5.185673 10 N s 174 4.997056 7 C py Vector 208 Occ=0.000000D+00 E= 1.464778D+00 MO Center= 6.0D-02, -7.4D-01, -3.0D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.969550 5 C s 226 -4.997822 9 C s 92 -4.659420 4 C px 42 3.778197 2 N px 41 -3.514669 2 N s 147 3.440507 6 C py 120 3.336722 5 C py 68 3.254429 3 O s 173 -3.168497 7 C px 257 3.184337 10 N s Vector 209 Occ=0.000000D+00 E= 1.479912D+00 MO Center= 2.9D-01, -3.7D-01, 4.4D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.184761 4 C s 68 7.740047 3 O s 172 -6.905283 7 C s 42 5.582215 2 N px 147 4.981684 6 C py 145 4.858305 6 C s 334 -4.398784 13 C s 284 -4.187640 11 O s 14 -3.974825 1 O s 336 3.931915 13 C py Vector 210 Occ=0.000000D+00 E= 1.489322D+00 MO Center= 9.3D-01, -1.4D-01, 2.4D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 119 14.077239 5 C px 92 13.343219 4 C px 91 12.802670 4 C s 147 12.126964 6 C py 95 10.072234 4 C s 172 -9.879428 7 C s 118 -9.536140 5 C s 149 -8.777462 6 C s 173 -8.162817 7 C px 174 7.699062 7 C py Vector 211 Occ=0.000000D+00 E= 1.501240D+00 MO Center= 3.8D-01, -5.0D-01, -1.7D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.796593 13 C s 145 -7.776169 6 C s 149 6.157194 6 C s 95 -5.851708 4 C s 337 3.988190 13 C pz 227 3.560909 9 C px 92 3.067156 4 C px 228 3.038578 9 C py 174 -2.978550 7 C py 232 -2.906854 9 C py Vector 212 Occ=0.000000D+00 E= 1.505761D+00 MO Center= 4.1D-01, -7.6D-01, -3.8D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 18.640184 13 C s 93 -10.460042 4 C py 95 9.155559 4 C s 149 -8.995847 6 C s 91 -8.446720 4 C s 92 6.559009 4 C px 120 5.277146 5 C py 145 -5.271827 6 C s 172 -4.754580 7 C s 336 -4.586713 13 C py Vector 213 Occ=0.000000D+00 E= 1.520779D+00 MO Center= 1.0D-01, -1.6D-01, 1.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 14.875867 9 C s 173 10.716767 7 C px 118 -10.194821 5 C s 172 -9.613290 7 C s 227 7.689788 9 C px 95 6.908994 4 C s 147 -5.536471 6 C py 334 5.318411 13 C s 149 -5.254570 6 C s 92 5.026502 4 C px Vector 214 Occ=0.000000D+00 E= 1.526176D+00 MO Center= 6.4D-02, -1.5D-01, -4.9D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 11.261044 9 C s 41 7.571571 2 N s 284 6.661499 11 O s 334 -6.191445 13 C s 68 -6.088296 3 O s 336 -5.519306 13 C py 91 -5.214795 4 C s 337 -4.722065 13 C pz 257 -4.459240 10 N s 258 3.968310 10 N px Vector 215 Occ=0.000000D+00 E= 1.542888D+00 MO Center= 3.5D-01, -3.3D-01, -5.7D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.236899 7 C s 91 -7.211784 4 C s 118 6.981914 5 C s 227 -5.568581 9 C px 119 -5.117094 5 C px 334 -4.450590 13 C s 149 -3.453118 6 C s 95 3.375795 4 C s 124 3.343620 5 C py 92 -3.314700 4 C px Vector 216 Occ=0.000000D+00 E= 1.547464D+00 MO Center= -1.5D-02, 2.9D-01, -5.9D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -10.383005 6 C s 95 9.574991 4 C s 145 7.873616 6 C s 334 -5.980674 13 C s 91 5.100143 4 C s 172 -4.231047 7 C s 231 4.157693 9 C px 118 -3.435558 5 C s 421 -3.367256 19 H s 174 3.302291 7 C py Vector 217 Occ=0.000000D+00 E= 1.554227D+00 MO Center= 2.5D-01, -1.2D-01, 1.6D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 12.817561 13 C s 226 -9.882781 9 C s 93 -7.161845 4 C py 147 5.397627 6 C py 95 5.305628 4 C s 149 -5.211885 6 C s 337 5.213411 13 C pz 335 5.048499 13 C px 119 4.637643 5 C px 173 -4.537767 7 C px Vector 218 Occ=0.000000D+00 E= 1.573760D+00 MO Center= 3.8D-02, -2.8D-01, -9.3D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.066708 9 C s 172 -8.059561 7 C s 118 -7.875455 5 C s 173 7.060027 7 C px 227 6.277710 9 C px 149 5.976641 6 C s 95 -5.891375 4 C s 257 4.027111 10 N s 147 -3.153735 6 C py 177 -2.909615 7 C px Vector 219 Occ=0.000000D+00 E= 1.593594D+00 MO Center= 9.4D-01, 3.2D-02, 3.4D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.617548 4 C s 118 -7.802579 5 C s 150 -5.125990 6 C px 227 4.898010 9 C px 172 -4.760272 7 C s 119 4.520515 5 C px 95 -4.298721 4 C s 334 4.073841 13 C s 336 3.926770 13 C py 68 3.658677 3 O s Vector 220 Occ=0.000000D+00 E= 1.608649D+00 MO Center= -3.8D-01, 9.3D-01, -1.7D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.776417 13 C s 145 -7.459329 6 C s 91 -6.593896 4 C s 284 -5.611572 11 O s 227 5.002509 9 C px 118 4.882119 5 C s 173 4.445657 7 C px 257 4.282659 10 N s 174 -3.720186 7 C py 149 -3.192655 6 C s Vector 221 Occ=0.000000D+00 E= 1.615352D+00 MO Center= 8.6D-01, 5.7D-01, 4.7D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 11.575569 4 C s 227 7.596360 9 C px 172 -7.547250 7 C s 336 7.046117 13 C py 95 5.160002 4 C s 41 -4.970873 2 N s 149 -4.567512 6 C s 401 -3.915276 17 H s 118 -3.681274 5 C s 37 -3.296461 2 N s Vector 222 Occ=0.000000D+00 E= 1.632175D+00 MO Center= 1.3D-01, -2.7D-01, 6.5D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.999826 7 C s 226 -7.884450 9 C s 334 6.769609 13 C s 118 4.239502 5 C s 149 3.858395 6 C s 411 -3.833965 18 H s 146 3.477378 6 C px 145 -3.195210 6 C s 173 -3.038775 7 C px 391 -2.722513 16 H s Vector 223 Occ=0.000000D+00 E= 1.649567D+00 MO Center= 2.5D-01, -1.8D-01, -1.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.653497 6 C s 284 4.301285 11 O s 68 4.007707 3 O s 334 -3.677911 13 C s 258 3.626128 10 N px 150 -3.594448 6 C px 42 3.247606 2 N px 257 -3.209315 10 N s 177 3.145059 7 C px 172 -2.980871 7 C s Vector 224 Occ=0.000000D+00 E= 1.679668D+00 MO Center= 2.1D-01, -5.6D-01, -2.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.518308 6 C s 95 -5.023476 4 C s 91 -3.782093 4 C s 365 -3.579273 14 O s 177 -3.250772 7 C px 226 2.857516 9 C s 150 2.669601 6 C px 336 -2.590873 13 C py 391 -2.548898 16 H s 334 2.252043 13 C s Vector 225 Occ=0.000000D+00 E= 1.702866D+00 MO Center= -3.5D-03, 1.6D-01, -1.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.085786 4 C s 361 -3.147780 14 O s 226 3.127297 9 C s 334 -2.702991 13 C s 149 -2.131745 6 C s 124 -1.776795 5 C py 232 1.689137 9 C py 255 1.685419 10 N py 95 1.608563 4 C s 381 -1.572168 15 H s Vector 226 Occ=0.000000D+00 E= 1.714253D+00 MO Center= -1.9D-01, -1.2D+00, -2.8D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.834581 7 C s 226 -4.628232 9 C s 68 -3.367719 3 O s 381 2.696044 15 H s 124 2.655658 5 C py 123 -2.532927 5 C px 118 -2.380553 5 C s 42 -2.285729 2 N px 340 2.107961 13 C py 14 2.093873 1 O s Vector 227 Occ=0.000000D+00 E= 1.730436D+00 MO Center= 5.1D-01, 1.3D+00, 6.2D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 10.697167 10 N s 91 8.035202 4 C s 172 -6.754116 7 C s 336 5.209673 13 C py 232 -5.078334 9 C py 253 4.958908 10 N s 311 -4.213705 12 O s 334 -3.948599 13 C s 145 3.919987 6 C s 228 -3.701151 9 C py Vector 228 Occ=0.000000D+00 E= 1.740162D+00 MO Center= -6.0D-01, 3.2D-02, -1.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.412672 6 C s 95 -5.277678 4 C s 411 -4.511491 18 H s 91 3.810120 4 C s 335 -3.563837 13 C px 145 3.530528 6 C s 410 -3.467519 18 H s 150 -3.096096 6 C px 231 -3.023559 9 C px 233 -2.828237 9 C pz Vector 229 Occ=0.000000D+00 E= 1.754309D+00 MO Center= 1.5D-01, -3.3D-01, 2.2D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 4.030290 10 N s 68 3.946901 3 O s 226 -3.869858 9 C s 149 -3.840157 6 C s 95 3.117545 4 C s 120 3.086423 5 C py 311 -2.980686 12 O s 41 -2.871115 2 N s 124 2.882197 5 C py 380 2.881932 15 H s Vector 230 Occ=0.000000D+00 E= 1.783881D+00 MO Center= -3.0D-01, 2.3D-01, 3.6D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.429824 4 C s 149 -4.320782 6 C s 257 -3.819146 10 N s 118 3.719775 5 C s 37 -3.463977 2 N s 232 2.300632 9 C py 92 -2.213637 4 C px 311 2.110588 12 O s 421 -1.873181 19 H s 336 1.845993 13 C py Vector 231 Occ=0.000000D+00 E= 1.795530D+00 MO Center= -1.9D-01, -1.0D+00, -3.1D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.430608 2 N s 93 4.846591 4 C py 284 4.608973 11 O s 334 -4.409269 13 C s 41 3.619990 2 N s 257 -3.377663 10 N s 92 3.064608 4 C px 97 2.774855 4 C py 14 -2.604999 1 O s 91 -2.525056 4 C s Vector 232 Occ=0.000000D+00 E= 1.809599D+00 MO Center= -2.9D-02, 5.3D-01, 3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.381200 13 C s 91 -8.975035 4 C s 257 -8.886384 10 N s 226 -8.641668 9 C s 95 7.870261 4 C s 41 -7.509868 2 N s 311 7.514005 12 O s 149 -6.472431 6 C s 118 5.678759 5 C s 14 5.199052 1 O s Vector 233 Occ=0.000000D+00 E= 1.816321D+00 MO Center= -1.6D-01, -2.5D-01, -1.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 11.084384 9 C s 172 -9.206431 7 C s 41 5.651270 2 N s 91 -4.394961 4 C s 257 -3.863152 10 N s 95 -3.723542 4 C s 149 3.568230 6 C s 173 3.505639 7 C px 227 3.518134 9 C px 228 2.947487 9 C py Vector 234 Occ=0.000000D+00 E= 1.830781D+00 MO Center= -6.9D-01, -1.7D+00, -4.7D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 15.870377 2 N s 226 -9.701618 9 C s 14 -7.254642 1 O s 68 -6.087638 3 O s 95 -6.006364 4 C s 334 5.651714 13 C s 97 5.553711 4 C py 149 5.127299 6 C s 145 -4.676622 6 C s 172 4.412849 7 C s Vector 235 Occ=0.000000D+00 E= 1.839578D+00 MO Center= -2.9D-01, 1.3D+00, 4.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 12.557694 4 C s 257 -12.075031 10 N s 118 -8.190385 5 C s 284 7.743784 11 O s 334 -6.914835 13 C s 253 6.867756 10 N s 232 5.607284 9 C py 145 5.570607 6 C s 41 -5.459256 2 N s 174 5.192531 7 C py Vector 236 Occ=0.000000D+00 E= 1.854212D+00 MO Center= 8.5D-01, -1.1D-01, 2.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 17.632816 5 C s 145 -15.259876 6 C s 91 -13.229468 4 C s 172 10.543031 7 C s 37 4.095380 2 N s 95 -3.415566 4 C s 199 -3.328319 8 O s 92 -3.205896 4 C px 226 -3.090920 9 C s 93 3.022995 4 C py Vector 237 Occ=0.000000D+00 E= 1.864638D+00 MO Center= -3.8D-01, 2.0D-01, 9.2D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -8.597028 10 N s 91 8.296687 4 C s 118 -7.094633 5 C s 226 6.775010 9 C s 227 -5.184973 9 C px 14 -5.056772 1 O s 253 -4.491724 10 N s 232 3.736131 9 C py 255 3.692293 10 N py 145 3.567188 6 C s Vector 238 Occ=0.000000D+00 E= 1.880546D+00 MO Center= -1.7D-02, 7.3D-01, 3.0D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 7.191884 12 O s 284 -5.415986 11 O s 41 4.740488 2 N s 227 -4.599211 9 C px 258 -4.174405 10 N px 173 -4.074506 7 C px 336 -3.762546 13 C py 257 -3.571805 10 N s 93 -3.379163 4 C py 260 -3.253456 10 N pz Vector 239 Occ=0.000000D+00 E= 1.886244D+00 MO Center= -9.2D-02, 9.7D-02, -1.5D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.277483 4 C s 149 -4.747473 6 C s 93 3.765610 4 C py 145 3.504566 6 C s 311 -3.383825 12 O s 92 -3.338985 4 C px 91 -3.316729 4 C s 226 3.301375 9 C s 172 -3.223718 7 C s 336 3.163324 13 C py Vector 240 Occ=0.000000D+00 E= 1.923063D+00 MO Center= -4.5D-01, -1.3D+00, -4.2D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.044348 1 O s 68 -7.700530 3 O s 42 -5.799484 2 N px 145 -4.912691 6 C s 43 4.355664 2 N py 228 2.998513 9 C py 253 -2.845734 10 N s 311 2.716709 12 O s 64 2.541629 3 O s 10 -2.497738 1 O s Vector 241 Occ=0.000000D+00 E= 1.940385D+00 MO Center= -2.7D-01, -7.4D-01, -1.0D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 11.727453 6 C s 118 -8.888024 5 C s 68 -8.360535 3 O s 14 6.999727 1 O s 257 6.336222 10 N s 334 -6.359724 13 C s 42 -6.236912 2 N px 91 6.168671 4 C s 95 5.760369 4 C s 149 -5.586299 6 C s Vector 242 Occ=0.000000D+00 E= 1.956570D+00 MO Center= 1.7D-01, 1.3D-01, 2.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 19.391487 6 C s 118 -17.220987 5 C s 334 -9.660145 13 C s 172 -9.314984 7 C s 311 9.028400 12 O s 93 8.120471 4 C py 41 7.609553 2 N s 284 -7.173274 11 O s 120 -6.958659 5 C py 91 6.676514 4 C s Vector 243 Occ=0.000000D+00 E= 1.973658D+00 MO Center= -3.7D-01, 4.1D-01, 1.0D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 9.646833 7 C s 118 9.193162 5 C s 145 -8.952597 6 C s 226 -7.463459 9 C s 254 4.517140 10 N px 284 -4.287699 11 O s 253 4.099100 10 N s 92 -3.982636 4 C px 93 -3.645932 4 C py 146 3.660952 6 C px Vector 244 Occ=0.000000D+00 E= 1.996519D+00 MO Center= 3.7D-01, 2.7D-01, 1.6D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 8.053255 5 C s 334 -4.736244 13 C s 226 4.669548 9 C s 257 -4.288577 10 N s 37 3.564185 2 N s 92 -3.417588 4 C px 149 3.427215 6 C s 93 3.233228 4 C py 380 -3.154619 15 H s 336 3.131849 13 C py Vector 245 Occ=0.000000D+00 E= 1.997691D+00 MO Center= 8.0D-01, 9.3D-01, 5.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.994116 6 C s 334 2.963947 13 C s 257 2.782545 10 N s 227 -2.732318 9 C px 226 -2.708212 9 C s 91 -2.631178 4 C s 336 -2.368408 13 C py 14 -1.911113 1 O s 173 -1.894799 7 C px 93 -1.863224 4 C py Vector 246 Occ=0.000000D+00 E= 2.013348D+00 MO Center= -4.9D-01, -3.3D-01, -4.2D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.608800 13 C s 118 -5.326270 5 C s 228 5.285590 9 C py 226 -5.182031 9 C s 229 3.957569 9 C pz 336 3.665112 13 C py 38 -3.447930 2 N px 365 2.887565 14 O s 254 -2.659897 10 N px 14 -2.637629 1 O s Vector 247 Occ=0.000000D+00 E= 2.030402D+00 MO Center= -1.7D-01, -4.4D-01, -2.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 8.104432 5 C s 334 5.413507 13 C s 226 -3.965321 9 C s 227 3.579235 9 C px 41 3.431242 2 N s 145 -3.145935 6 C s 92 -3.110311 4 C px 14 -3.085339 1 O s 172 -2.913455 7 C s 91 -2.836814 4 C s Vector 248 Occ=0.000000D+00 E= 2.059390D+00 MO Center= -3.1D-01, 1.4D+00, 4.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 -9.201463 9 C px 172 9.061427 7 C s 37 4.723090 2 N s 255 4.704984 10 N py 173 -4.545022 7 C px 334 -4.548721 13 C s 256 3.959147 10 N pz 307 -3.802778 12 O s 92 3.321807 4 C px 253 -3.254420 10 N s Vector 249 Occ=0.000000D+00 E= 2.080906D+00 MO Center= -4.1D-01, -3.6D-01, -5.9D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.846423 6 C s 226 7.088864 9 C s 172 -6.449767 7 C s 228 -4.956839 9 C py 91 -4.931914 4 C s 174 4.054528 7 C py 334 -3.846356 13 C s 92 -3.804338 4 C px 336 -3.642344 13 C py 10 -3.141654 1 O s Vector 250 Occ=0.000000D+00 E= 2.093374D+00 MO Center= -2.3D-01, -8.3D-01, -2.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 12.573146 7 C s 145 -10.135068 6 C s 226 -8.832939 9 C s 336 8.337075 13 C py 93 8.144629 4 C py 92 -7.455968 4 C px 118 6.771212 5 C s 174 -6.457781 7 C py 38 5.964797 2 N px 228 5.212211 9 C py Vector 251 Occ=0.000000D+00 E= 2.117153D+00 MO Center= -7.3D-02, 9.0D-01, 3.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 4.477672 13 C py 226 -4.030831 9 C s 334 -3.981298 13 C s 91 3.600348 4 C s 253 3.479767 10 N s 257 -3.194160 10 N s 254 3.149905 10 N px 93 2.906221 4 C py 307 -2.781035 12 O s 335 -2.449790 13 C px Vector 252 Occ=0.000000D+00 E= 2.144692D+00 MO Center= 3.3D-01, -3.1D-02, -5.1D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.335277 13 C s 95 4.879419 4 C s 149 -4.632550 6 C s 93 -3.007006 4 C py 118 -2.795393 5 C s 226 -2.652731 9 C s 92 2.105609 4 C px 232 1.969100 9 C py 380 1.916998 15 H s 38 -1.897855 2 N px Vector 253 Occ=0.000000D+00 E= 2.163116D+00 MO Center= 1.2D-01, -1.1D+00, -1.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 9.161441 7 C s 145 -8.182253 6 C s 37 -7.824380 2 N s 118 7.074113 5 C s 227 -5.235927 9 C px 95 -4.222167 4 C s 146 3.884325 6 C px 226 -3.856158 9 C s 120 3.796098 5 C py 149 3.749944 6 C s Vector 254 Occ=0.000000D+00 E= 2.172447D+00 MO Center= 1.1D-01, 7.5D-01, 2.9D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.506022 7 C s 334 -4.958660 13 C s 227 -4.777190 9 C px 91 4.126434 4 C s 226 -3.494306 9 C s 37 -3.243067 2 N s 173 -3.252279 7 C px 149 2.941011 6 C s 95 -2.798731 4 C s 253 2.183467 10 N s Vector 255 Occ=0.000000D+00 E= 2.185414D+00 MO Center= 1.1D-01, -1.1D+00, -5.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 9.075303 4 C px 118 -7.593708 5 C s 39 4.925603 2 N py 37 4.886534 2 N s 119 4.788922 5 C px 336 -4.099382 13 C py 334 4.044463 13 C s 172 -2.869841 7 C s 93 -2.521338 4 C py 95 2.521360 4 C s Vector 256 Occ=0.000000D+00 E= 2.196541D+00 MO Center= -2.8D-02, 1.5D+00, 4.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.243026 9 C s 253 -8.983159 10 N s 334 -8.338702 13 C s 227 -5.140463 9 C px 145 4.313744 6 C s 174 3.227591 7 C py 280 3.242075 11 O s 229 -2.813294 9 C pz 255 2.606170 10 N py 118 -2.528880 5 C s Vector 257 Occ=0.000000D+00 E= 2.253778D+00 MO Center= -4.7D-01, -5.4D-01, -5.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.642344 4 C s 37 -4.926507 2 N s 336 4.923342 13 C py 172 -3.546728 7 C s 149 3.432409 6 C s 95 -3.300858 4 C s 380 -3.073361 15 H s 390 2.394407 16 H s 131 -2.320335 5 C d -2 227 2.233787 9 C px Vector 258 Occ=0.000000D+00 E= 2.270919D+00 MO Center= -8.3D-01, -1.9D+00, -6.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 4.035774 9 C s 91 -2.676306 4 C s 253 -2.254085 10 N s 149 1.892613 6 C s 334 -1.885238 13 C s 336 -1.670882 13 C py 95 -1.661010 4 C s 118 1.424724 5 C s 37 1.306684 2 N s 280 1.030283 11 O s Vector 259 Occ=0.000000D+00 E= 2.311705D+00 MO Center= -3.9D-02, 4.9D-01, 2.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.074619 4 C s 149 -4.860529 6 C s 95 4.566901 4 C s 334 -4.078820 13 C s 336 3.939991 13 C py 172 -3.831403 7 C s 253 3.821467 10 N s 228 -3.602763 9 C py 145 3.523121 6 C s 174 3.038982 7 C py Vector 260 Occ=0.000000D+00 E= 2.343244D+00 MO Center= -4.6D-01, 1.1D+00, -2.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 1.794205 13 C py 227 -1.741352 9 C px 172 1.714666 7 C s 363 -1.603471 14 O py 365 1.525363 14 O s 340 -1.477130 13 C py 145 -1.424546 6 C s 118 1.386783 5 C s 258 -1.346114 10 N px 226 -1.290969 9 C s Vector 261 Occ=0.000000D+00 E= 2.379379D+00 MO Center= -3.5D-01, 8.8D-02, -4.6D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.261721 7 C s 145 -4.763490 6 C s 149 4.180738 6 C s 228 3.575382 9 C py 95 -3.533598 4 C s 253 -3.492574 10 N s 334 3.350392 13 C s 227 -3.240380 9 C px 118 2.612024 5 C s 174 -2.300544 7 C py Vector 262 Occ=0.000000D+00 E= 2.413861D+00 MO Center= -9.0D-01, -2.1D-01, -2.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.447746 13 C s 361 -2.695045 14 O s 227 -2.079287 9 C px 172 1.952453 7 C s 337 -1.916987 13 C pz 91 -1.882690 4 C s 118 1.848280 5 C s 226 -1.780652 9 C s 173 -1.755975 7 C px 149 1.724578 6 C s Vector 263 Occ=0.000000D+00 E= 2.445551D+00 MO Center= 7.8D-01, 6.0D-01, 2.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.770493 13 C s 199 9.201789 8 O s 226 -7.439364 9 C s 91 -6.299367 4 C s 400 -6.245954 17 H s 118 5.175597 5 C s 390 -4.436145 16 H s 228 3.832704 9 C py 380 3.480906 15 H s 162 3.250150 6 C d 2 Vector 264 Occ=0.000000D+00 E= 2.487523D+00 MO Center= -3.9D-01, 5.0D-01, -3.2D-05, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.832944 6 C s 172 2.431586 7 C s 95 -2.367693 4 C s 178 1.535269 7 C py 232 -1.433590 9 C py 400 -1.385091 17 H s 226 -1.342130 9 C s 203 -1.152803 8 O s 231 -1.074267 9 C px 337 -1.070888 13 C pz Vector 265 Occ=0.000000D+00 E= 2.516955D+00 MO Center= -1.5D-01, 2.4D-01, -7.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 361 7.267538 14 O s 172 -5.416255 7 C s 149 -5.110739 6 C s 199 4.824862 8 O s 337 4.245576 13 C pz 420 -4.237311 19 H s 95 4.158800 4 C s 178 -2.845803 7 C py 364 2.809789 14 O pz 227 2.768152 9 C px Vector 266 Occ=0.000000D+00 E= 2.546456D+00 MO Center= 1.3D+00, 1.3D+00, 7.1D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.003941 7 C s 199 -5.809958 8 O s 203 -5.081583 8 O s 95 -4.593137 4 C s 149 4.195705 6 C s 178 3.549414 7 C py 174 3.306698 7 C py 361 3.297782 14 O s 173 3.034069 7 C px 201 2.915447 8 O py Vector 267 Occ=0.000000D+00 E= 2.559949D+00 MO Center= -3.8D-01, 4.4D-01, -8.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -7.720398 6 C s 95 7.655296 4 C s 226 6.512644 9 C s 336 -6.232633 13 C py 420 5.902125 19 H s 172 -5.080138 7 C s 92 3.991790 4 C px 253 -3.856424 10 N s 199 3.822108 8 O s 231 3.717208 9 C px Vector 268 Occ=0.000000D+00 E= 2.592512D+00 MO Center= 5.4D-01, 8.5D-01, 1.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.998950 7 C s 91 -6.983477 4 C s 334 5.938110 13 C s 226 -5.789429 9 C s 199 -4.320529 8 O s 400 4.292743 17 H s 420 3.281622 19 H s 361 -2.783876 14 O s 390 -2.635112 16 H s 145 -2.540722 6 C s Vector 269 Occ=0.000000D+00 E= 2.632062D+00 MO Center= 1.6D+00, 1.1D+00, 7.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.616915 7 C s 95 -3.866496 4 C s 390 -3.584182 16 H s 149 3.496894 6 C s 189 3.257781 7 C d 2 162 3.066761 6 C d 2 226 -3.018223 9 C s 200 -2.913066 8 O px 380 2.536849 15 H s 147 -2.365176 6 C py Vector 270 Occ=0.000000D+00 E= 2.702066D+00 MO Center= -5.9D-01, -1.2D+00, -3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.431998 2 N s 10 -5.279557 1 O s 91 -5.179145 4 C s 334 4.917935 13 C s 118 4.644965 5 C s 253 4.322991 10 N s 280 -3.375428 11 O s 12 -3.068237 1 O py 39 -2.712078 2 N py 119 -2.303483 5 C px Vector 271 Occ=0.000000D+00 E= 2.718694D+00 MO Center= -2.0D-01, 8.9D-01, 6.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 -5.886892 12 O s 253 5.642557 10 N s 10 3.218732 1 O s 173 -2.944929 7 C px 255 2.813400 10 N py 257 -2.736322 10 N s 309 2.531947 12 O py 38 -2.483821 2 N px 227 -2.405154 9 C px 118 -2.367454 5 C s Vector 272 Occ=0.000000D+00 E= 2.723295D+00 MO Center= -1.5D+00, -5.7D-01, -3.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 7.658628 2 N s 149 6.333433 6 C s 95 -5.832639 4 C s 64 -5.711542 3 O s 253 -5.588048 10 N s 280 4.968205 11 O s 336 -4.471079 13 C py 65 -3.661447 3 O px 340 -3.208456 13 C py 91 -3.107703 4 C s Vector 273 Occ=0.000000D+00 E= 2.747258D+00 MO Center= -9.9D-01, 9.7D-01, 2.2D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.592589 4 C s 149 -8.942876 6 C s 172 -5.894486 7 C s 280 -5.860450 11 O s 254 -5.306449 10 N px 307 4.998107 12 O s 334 4.900646 13 C s 118 -4.853323 5 C s 227 4.524227 9 C px 256 -4.036678 10 N pz Vector 274 Occ=0.000000D+00 E= 2.782565D+00 MO Center= -3.0D-01, -1.0D+00, -2.0D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.645545 4 C s 149 -7.625529 6 C s 38 -5.393856 2 N px 10 4.663143 1 O s 64 -4.436111 3 O s 39 4.314143 2 N py 14 3.518785 1 O s 92 3.316567 4 C px 231 3.145784 9 C px 178 -2.980953 7 C py Vector 275 Occ=0.000000D+00 E= 2.822215D+00 MO Center= 1.7D-01, 2.5D-01, 2.4D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.207502 13 C s 95 -6.420318 4 C s 149 5.645045 6 C s 92 4.599217 4 C px 226 -4.391482 9 C s 39 3.442237 2 N py 93 -3.423683 4 C py 91 -3.368288 4 C s 38 -3.321995 2 N px 10 3.261572 1 O s Vector 276 Occ=0.000000D+00 E= 2.850513D+00 MO Center= -4.4D-02, -5.9D-02, 1.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.825484 10 N s 41 4.785107 2 N s 149 -4.470671 6 C s 334 3.724810 13 C s 95 2.695680 4 C s 226 -2.634721 9 C s 91 -2.258344 4 C s 390 -2.109910 16 H s 14 -2.056962 1 O s 284 -1.894502 11 O s Vector 277 Occ=0.000000D+00 E= 2.866854D+00 MO Center= -6.0D-01, -4.6D-01, -6.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.566982 2 N s 257 -6.251177 10 N s 95 3.891295 4 C s 68 -3.824119 3 O s 91 -3.839445 4 C s 149 -3.598876 6 C s 336 -3.323269 13 C py 284 2.826396 11 O s 340 2.513992 13 C py 97 2.450313 4 C py Vector 278 Occ=0.000000D+00 E= 2.929260D+00 MO Center= 1.6D+00, -3.3D-01, 4.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 -3.313537 2 N s 14 3.245827 1 O s 380 -3.215595 15 H s 334 -2.741916 13 C s 257 -2.236235 10 N s 91 2.152930 4 C s 145 2.134936 6 C s 390 -2.101229 16 H s 172 -1.975461 7 C s 120 -1.742113 5 C py Vector 279 Occ=0.000000D+00 E= 2.932493D+00 MO Center= 9.2D-01, -4.8D-01, 4.6D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.675577 10 N s 41 2.587287 2 N s 95 -2.596480 4 C s 334 -2.441287 13 C s 284 -1.959286 11 O s 149 1.713563 6 C s 361 1.691757 14 O s 68 -1.490207 3 O s 335 -1.400408 13 C px 243 -1.291434 9 C d 2 Vector 280 Occ=0.000000D+00 E= 3.008191D+00 MO Center= 9.8D-01, 3.4D-01, 3.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.100994 6 C s 226 3.898819 9 C s 95 -3.686206 4 C s 257 -2.799404 10 N s 172 -2.467071 7 C s 231 -2.008587 9 C px 91 1.933234 4 C s 253 -1.717276 10 N s 340 -1.637330 13 C py 334 -1.618121 13 C s Vector 281 Occ=0.000000D+00 E= 3.010551D+00 MO Center= 7.8D-01, 7.4D-02, -8.5D-04, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.728233 4 C s 149 -5.497827 6 C s 340 4.050156 13 C py 226 -3.674818 9 C s 334 3.012605 13 C s 14 2.660384 1 O s 173 -2.672448 7 C px 41 -2.600351 2 N s 253 2.170233 10 N s 257 2.070034 10 N s Vector 282 Occ=0.000000D+00 E= 3.030865D+00 MO Center= 7.4D-01, -8.7D-03, 1.4D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.005512 7 C s 334 -4.901677 13 C s 226 -4.197572 9 C s 118 3.612199 5 C s 227 -2.661908 9 C px 92 -2.568041 4 C px 173 -2.469896 7 C px 146 2.304887 6 C px 257 2.258797 10 N s 340 -2.220319 13 C py Vector 283 Occ=0.000000D+00 E= 3.042390D+00 MO Center= 4.4D-01, 6.3D-02, -2.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.505541 13 C s 145 -5.129044 6 C s 91 -4.957842 4 C s 93 -4.069191 4 C py 120 3.132179 5 C py 118 2.540502 5 C s 227 2.086322 9 C px 336 -2.012984 13 C py 174 -1.966772 7 C py 172 -1.920495 7 C s Vector 284 Occ=0.000000D+00 E= 3.124854D+00 MO Center= 1.4D-01, -2.1D-02, 4.9D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.826852 4 C s 149 -2.837777 6 C s 227 1.712459 9 C px 361 1.445112 14 O s 254 -1.189784 10 N px 256 -1.179495 10 N pz 231 1.063201 9 C px 90 -1.040267 4 C pz 336 1.040135 13 C py 225 1.007431 9 C pz Vector 285 Occ=0.000000D+00 E= 3.197244D+00 MO Center= 1.0D+00, -3.8D-01, 1.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.256315 7 C s 334 -3.452376 13 C s 146 2.570186 6 C px 199 -2.495943 8 O s 340 2.431251 13 C py 119 -2.369566 5 C px 232 -2.080948 9 C py 91 -2.028937 4 C s 253 2.010107 10 N s 42 -1.793314 2 N px Vector 286 Occ=0.000000D+00 E= 3.213063D+00 MO Center= 1.4D+00, -6.4D-01, 1.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.707291 6 C s 91 4.475112 4 C s 120 -4.298496 5 C py 118 -4.117936 5 C s 146 -3.934212 6 C px 257 2.443507 10 N s 336 2.348323 13 C py 93 2.221585 4 C py 172 -2.186038 7 C s 104 1.850152 4 C d -2 Vector 287 Occ=0.000000D+00 E= 3.242421D+00 MO Center= 9.8D-01, -2.0D-01, 2.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.969925 4 C s 118 -1.940144 5 C s 334 -1.839124 13 C s 257 1.743577 10 N s 145 1.700504 6 C s 120 -1.493818 5 C py 93 1.424857 4 C py 336 1.348289 13 C py 361 1.303060 14 O s 337 1.263385 13 C pz Vector 288 Occ=0.000000D+00 E= 3.294632D+00 MO Center= 3.4D-01, 1.0D-01, 3.9D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.227597 13 C s 226 -5.022974 9 C s 172 3.879665 7 C s 410 -2.841214 18 H s 228 2.764688 9 C py 149 2.594149 6 C s 336 2.338716 13 C py 95 -2.306320 4 C s 146 2.115399 6 C px 174 -2.012218 7 C py Vector 289 Occ=0.000000D+00 E= 3.355464D+00 MO Center= 5.3D-01, -3.5D-01, 9.5D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.109152 13 C s 410 -2.887660 18 H s 145 -2.489091 6 C s 335 -2.351715 13 C px 226 -2.188849 9 C s 172 2.158367 7 C s 37 -1.259426 2 N s 380 1.234439 15 H s 118 1.013966 5 C s 174 -1.002528 7 C py Vector 290 Occ=0.000000D+00 E= 3.385183D+00 MO Center= 1.1D+00, -4.4D-01, 1.9D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 3.131678 5 C s 410 -2.608868 18 H s 91 -1.992038 4 C s 146 1.923747 6 C px 335 -1.900552 13 C px 226 -1.874902 9 C s 145 -1.845172 6 C s 172 1.618396 7 C s 120 1.372361 5 C py 173 -1.362404 7 C px Vector 291 Occ=0.000000D+00 E= 3.398946D+00 MO Center= 4.1D-01, -4.6D-01, 3.2D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.036849 13 C s 336 4.723838 13 C py 145 -4.124426 6 C s 410 -3.484722 18 H s 174 -3.453422 7 C py 228 3.397765 9 C py 226 -3.265270 9 C s 227 3.271358 9 C px 229 2.877744 9 C pz 337 2.444998 13 C pz Vector 292 Occ=0.000000D+00 E= 3.429342D+00 MO Center= 6.3D-01, -9.3D-02, 1.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.170313 4 C s 226 -2.728570 9 C s 37 -2.506036 2 N s 253 2.245439 10 N s 97 -1.083076 4 C py 185 -1.082209 7 C d -2 340 1.073521 13 C py 131 -1.005029 5 C d -2 332 1.008751 13 C py 89 -0.984282 4 C py Vector 293 Occ=0.000000D+00 E= 3.438000D+00 MO Center= 7.8D-01, -3.1D-01, 1.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 5.240568 13 C s 149 -3.677322 6 C s 95 3.524388 4 C s 226 -3.305238 9 C s 145 -3.133986 6 C s 93 -2.185689 4 C py 91 -2.056642 4 C s 232 1.921452 9 C py 178 -1.695316 7 C py 162 1.467974 6 C d 2 Vector 294 Occ=0.000000D+00 E= 3.459552D+00 MO Center= 8.6D-01, -2.2D-01, 1.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -4.419665 5 C s 91 4.190906 4 C s 92 2.595784 4 C px 119 2.131839 5 C px 390 1.689878 16 H s 172 -1.583147 7 C s 146 -1.569545 6 C px 95 1.475387 4 C s 174 1.178324 7 C py 185 1.130992 7 C d -2 Vector 295 Occ=0.000000D+00 E= 3.486753D+00 MO Center= 1.2D+00, -8.4D-01, 9.1D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -4.142363 9 C s 118 3.932102 5 C s 145 3.572745 6 C s 93 3.103541 4 C py 334 -2.885635 13 C s 173 -2.779524 7 C px 336 2.628599 13 C py 92 -2.079839 4 C px 380 -2.068111 15 H s 150 1.743208 6 C px Vector 296 Occ=0.000000D+00 E= 3.501271D+00 MO Center= 7.3D-01, -4.1D-01, 1.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.260285 5 C s 92 -3.079043 4 C px 93 2.781802 4 C py 336 2.753357 13 C py 41 1.786381 2 N s 410 -1.718053 18 H s 39 -1.679797 2 N py 37 -1.669091 2 N s 119 -1.598714 5 C px 14 -1.539974 1 O s Vector 297 Occ=0.000000D+00 E= 3.521748D+00 MO Center= 5.1D-01, -3.5D-02, 1.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.585634 4 C s 149 -3.322188 6 C s 91 -3.199185 4 C s 227 2.983382 9 C px 173 2.703639 7 C px 334 2.658272 13 C s 337 2.050116 13 C pz 253 2.028051 10 N s 172 -1.821064 7 C s 231 1.739250 9 C px Vector 298 Occ=0.000000D+00 E= 3.546560D+00 MO Center= 5.2D-01, -3.0D-01, 3.7D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 337 2.376066 13 C pz 118 2.317558 5 C s 199 1.872721 8 O s 145 -1.813309 6 C s 162 1.812396 6 C d 2 334 1.790085 13 C s 91 -1.724207 4 C s 131 1.681222 5 C d -2 226 -1.663751 9 C s 104 1.628598 4 C d -2 Vector 299 Occ=0.000000D+00 E= 3.562758D+00 MO Center= 6.2D-01, -1.3D-01, 1.5D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.058065 4 C s 118 -5.045291 5 C s 172 -3.939295 7 C s 334 3.482991 13 C s 119 2.803206 5 C px 95 -2.285356 4 C s 146 -2.256493 6 C px 92 2.168558 4 C px 149 2.101326 6 C s 410 -1.865194 18 H s Vector 300 Occ=0.000000D+00 E= 3.593355D+00 MO Center= 9.6D-01, -1.1D-01, 2.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.354689 6 C s 172 -3.683300 7 C s 199 3.019346 8 O s 173 -2.528180 7 C px 226 -2.333074 9 C s 253 2.140664 10 N s 41 1.750980 2 N s 124 -1.703982 5 C py 410 1.704453 18 H s 390 -1.633586 16 H s Vector 301 Occ=0.000000D+00 E= 3.613415D+00 MO Center= 1.0D+00, -9.6D-02, 2.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.490194 6 C s 95 4.374888 4 C s 228 -2.963197 9 C py 41 -2.716505 2 N s 174 2.698477 7 C py 172 -2.552788 7 C s 257 2.312855 10 N s 334 -1.722814 13 C s 203 -1.710062 8 O s 177 1.677851 7 C px Vector 302 Occ=0.000000D+00 E= 3.646468D+00 MO Center= 9.1D-01, -3.5D-02, 2.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.188128 6 C s 149 -3.993665 6 C s 95 3.781458 4 C s 172 -2.951650 7 C s 146 -2.681765 6 C px 174 1.809395 7 C py 178 -1.571762 7 C py 227 -1.484542 9 C px 123 1.466566 5 C px 177 1.445518 7 C px Vector 303 Occ=0.000000D+00 E= 3.684187D+00 MO Center= 8.7D-01, -4.1D-01, 8.7D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.495612 4 C s 118 -2.152048 5 C s 95 -2.101989 4 C s 149 1.947269 6 C s 336 1.710048 13 C py 227 1.349206 9 C px 335 -1.273225 13 C px 172 -1.213794 7 C s 410 -1.093341 18 H s 37 -1.008386 2 N s Vector 304 Occ=0.000000D+00 E= 3.691089D+00 MO Center= 2.9D-01, -8.8D-02, -2.2D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.295907 6 C s 95 -3.992283 4 C s 91 3.658630 4 C s 227 -3.527085 9 C px 253 -3.067642 10 N s 37 -2.476734 2 N s 226 2.478432 9 C s 337 -2.231135 13 C pz 365 -2.182135 14 O s 172 2.088991 7 C s Vector 305 Occ=0.000000D+00 E= 3.694713D+00 MO Center= 1.2D+00, -1.3D-01, 2.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 2.902105 4 C px 226 2.716883 9 C s 145 -2.563700 6 C s 336 -2.351928 13 C py 149 2.094051 6 C s 91 1.857614 4 C s 120 1.727057 5 C py 228 -1.709455 9 C py 95 -1.690679 4 C s 93 -1.554729 4 C py Vector 306 Occ=0.000000D+00 E= 3.720994D+00 MO Center= 8.4D-01, -3.7D-01, 1.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -8.018498 6 C s 118 7.350318 5 C s 226 3.931909 9 C s 149 2.843326 6 C s 120 2.791699 5 C py 146 2.383700 6 C px 95 -2.347983 4 C s 91 -2.133558 4 C s 410 -1.642531 18 H s 257 -1.592433 10 N s Vector 307 Occ=0.000000D+00 E= 3.755424D+00 MO Center= 6.2D-01, -4.3D-01, 9.7D-03, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.361667 5 C s 95 4.923254 4 C s 91 -4.674237 4 C s 149 -4.271318 6 C s 334 2.361185 13 C s 41 -2.339905 2 N s 226 -2.151689 9 C s 340 2.135677 13 C py 93 -1.916947 4 C py 231 1.817521 9 C px Vector 308 Occ=0.000000D+00 E= 3.761052D+00 MO Center= 7.1D-01, -1.9D-01, 1.5D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 6.176633 6 C s 118 -3.729191 5 C s 172 -2.727666 7 C s 146 -2.031765 6 C px 41 1.803027 2 N s 174 1.802048 7 C py 120 -1.733816 5 C py 257 1.429972 10 N s 149 -1.416042 6 C s 177 1.142677 7 C px Vector 309 Occ=0.000000D+00 E= 3.767959D+00 MO Center= 2.3D-02, 3.3D-02, -1.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 4.031047 13 C py 93 3.505673 4 C py 172 -2.934759 7 C s 227 2.875197 9 C px 91 2.798201 4 C s 92 -2.414887 4 C px 229 2.120293 9 C pz 228 1.912358 9 C py 120 -1.804260 5 C py 226 -1.808465 9 C s Vector 310 Occ=0.000000D+00 E= 3.786638D+00 MO Center= 3.0D-01, -2.5D-01, -1.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.844600 13 C s 226 -5.092335 9 C s 337 3.900537 13 C pz 410 -3.615942 18 H s 149 -3.579945 6 C s 95 3.207209 4 C s 361 2.674060 14 O s 91 -2.254676 4 C s 333 1.917546 13 C pz 231 1.528497 9 C px Vector 311 Occ=0.000000D+00 E= 3.807771D+00 MO Center= 5.2D-01, 2.0D-02, 2.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.555554 5 C s 172 -6.554778 7 C s 92 -5.694619 4 C px 336 4.928262 13 C py 227 3.863212 9 C px 119 -2.930417 5 C px 145 2.260971 6 C s 93 1.919928 4 C py 229 1.889022 9 C pz 226 -1.779128 9 C s Vector 312 Occ=0.000000D+00 E= 3.830883D+00 MO Center= 6.6D-01, -6.7D-01, -2.1D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.677224 4 C s 172 2.530947 7 C s 118 -2.454145 5 C s 334 -2.006928 13 C s 174 -1.740220 7 C py 149 -1.600447 6 C s 410 1.565047 18 H s 147 -1.548917 6 C py 120 -1.498816 5 C py 226 -1.332700 9 C s Vector 313 Occ=0.000000D+00 E= 3.834126D+00 MO Center= 3.2D-01, -1.6D-01, 6.1D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.546454 4 C s 336 2.848439 13 C py 334 -2.796350 13 C s 172 -2.491133 7 C s 227 2.480604 9 C px 93 2.172433 4 C py 41 -1.495712 2 N s 410 1.439115 18 H s 175 1.168770 7 C pz 173 1.078607 7 C px Vector 314 Occ=0.000000D+00 E= 3.856500D+00 MO Center= 7.1D-01, -4.2D-01, 5.6D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -7.034579 9 C s 91 6.751415 4 C s 172 4.400628 7 C s 119 3.204064 5 C px 41 -2.687266 2 N s 227 -2.682290 9 C px 145 -2.574129 6 C s 173 -2.449496 7 C px 92 1.941958 4 C px 147 1.941332 6 C py Vector 315 Occ=0.000000D+00 E= 3.868337D+00 MO Center= 5.5D-01, 4.0D-01, 2.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.048400 7 C s 226 -6.981862 9 C s 145 -6.151651 6 C s 334 5.715249 13 C s 118 4.693490 5 C s 174 -3.796698 7 C py 228 2.929161 9 C py 91 -2.480773 4 C s 92 -2.437651 4 C px 146 2.419334 6 C px Vector 316 Occ=0.000000D+00 E= 3.919727D+00 MO Center= 1.3D+00, 2.1D-01, 3.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.452839 4 C s 172 2.299417 7 C s 334 -2.093992 13 C s 226 -1.635440 9 C s 227 -1.457239 9 C px 118 -1.437480 5 C s 173 -1.244178 7 C px 149 1.199120 6 C s 95 -1.078535 4 C s 120 -1.004125 5 C py Vector 317 Occ=0.000000D+00 E= 3.931221D+00 MO Center= 8.3D-01, 5.6D-03, 2.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 6.234872 9 C s 145 6.157638 6 C s 334 -6.112625 13 C s 172 -5.943865 7 C s 118 -5.662978 5 C s 91 3.429954 4 C s 174 3.248703 7 C py 228 -2.922665 9 C py 146 -2.799166 6 C px 390 2.733097 16 H s Vector 318 Occ=0.000000D+00 E= 3.964615D+00 MO Center= 8.4D-01, 6.3D-01, 4.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.230307 13 C s 95 3.431534 4 C s 149 -3.003697 6 C s 91 -2.006307 4 C s 172 -1.835781 7 C s 173 1.651808 7 C px 231 1.646118 9 C px 199 -1.582347 8 O s 118 1.512053 5 C s 150 1.394756 6 C px Vector 319 Occ=0.000000D+00 E= 3.982070D+00 MO Center= 2.4D-01, -4.9D-01, -4.6D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.190986 6 C s 95 3.128809 4 C s 334 2.210558 13 C s 172 2.130589 7 C s 91 -1.749429 4 C s 335 1.731146 13 C px 145 -1.651127 6 C s 108 1.488652 4 C d 2 231 1.161368 9 C px 226 -1.152383 9 C s Vector 320 Occ=0.000000D+00 E= 4.012709D+00 MO Center= -3.0D-01, -6.3D-01, -3.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.037206 6 C s 95 2.934130 4 C s 227 1.992798 9 C px 334 1.861275 13 C s 336 1.840319 13 C py 91 1.729918 4 C s 173 1.658074 7 C px 226 -1.650575 9 C s 253 1.373045 10 N s 41 -1.365112 2 N s Vector 321 Occ=0.000000D+00 E= 4.013844D+00 MO Center= 1.1D-01, 5.6D-01, 2.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -3.890828 9 C s 172 3.730319 7 C s 95 3.697986 4 C s 149 -3.677675 6 C s 118 2.828386 5 C s 145 -2.115263 6 C s 119 -2.084941 5 C px 91 -2.041993 4 C s 232 1.870550 9 C py 41 -1.833694 2 N s Vector 322 Occ=0.000000D+00 E= 4.035387D+00 MO Center= 2.2D-01, -2.5D-01, -2.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.102919 4 C s 149 -4.113783 6 C s 226 3.749328 9 C s 334 -3.350310 13 C s 162 3.087866 6 C d 2 232 2.872489 9 C py 380 2.365933 15 H s 91 2.329172 4 C s 135 2.261395 5 C d 2 145 2.152050 6 C s Vector 323 Occ=0.000000D+00 E= 4.082743D+00 MO Center= -5.6D-01, 2.8D-01, -9.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.458939 13 C s 227 2.614688 9 C px 91 2.371214 4 C s 226 -2.036866 9 C s 253 1.808628 10 N s 149 1.740959 6 C s 229 1.734457 9 C pz 95 -1.630183 4 C s 119 1.491018 5 C px 172 -1.477828 7 C s Vector 324 Occ=0.000000D+00 E= 4.086926D+00 MO Center= 6.2D-01, 2.2D-01, 2.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -3.490714 13 C s 118 3.207431 5 C s 227 -2.927642 9 C px 173 -2.825802 7 C px 95 -2.548550 4 C s 147 2.560005 6 C py 149 2.555979 6 C s 203 2.078714 8 O s 239 1.904353 9 C d -2 340 -1.782681 13 C py Vector 325 Occ=0.000000D+00 E= 4.102671D+00 MO Center= 1.6D+00, -3.6D-01, 2.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 2.549651 6 C s 226 2.148960 9 C s 118 -1.833631 5 C s 172 -1.750374 7 C s 173 1.418998 7 C px 147 -1.232797 6 C py 390 -1.160900 16 H s 380 -1.113184 15 H s 149 -1.069492 6 C s 95 0.969770 4 C s Vector 326 Occ=0.000000D+00 E= 4.112084D+00 MO Center= 1.5D+00, -4.4D-01, 1.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 2.690508 7 C s 145 -2.438145 6 C s 118 1.666755 5 C s 41 1.622303 2 N s 92 -1.610314 4 C px 334 -1.545874 13 C s 380 1.547234 15 H s 93 1.199391 4 C py 226 -1.106426 9 C s 91 -1.096815 4 C s Vector 327 Occ=0.000000D+00 E= 4.126721D+00 MO Center= 2.8D-01, 2.2D-01, -8.2D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.893525 6 C s 95 -5.339036 4 C s 334 3.754688 13 C s 227 1.923589 9 C px 340 -1.884149 13 C py 178 1.779423 7 C py 231 -1.731468 9 C px 390 1.659836 16 H s 93 -1.642943 4 C py 177 -1.623123 7 C px Vector 328 Occ=0.000000D+00 E= 4.155598D+00 MO Center= 1.6D+00, -1.5D+00, 3.5D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.354707 6 C s 95 -2.122234 4 C s 334 1.198336 13 C s 253 -1.125053 10 N s 177 -1.117007 7 C px 227 -1.019079 9 C px 93 -0.895953 4 C py 385 -0.878522 15 H pz 97 -0.864154 4 C py 145 0.860687 6 C s Vector 329 Occ=0.000000D+00 E= 4.168402D+00 MO Center= 8.1D-01, -5.0D-01, 8.7D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.362484 6 C s 95 -2.329160 4 C s 257 -2.272880 10 N s 173 -1.827556 7 C px 227 -1.772412 9 C px 253 -1.713185 10 N s 118 -1.624268 5 C s 177 -1.608058 7 C px 226 1.588056 9 C s 239 -1.540169 9 C d -2 Vector 330 Occ=0.000000D+00 E= 4.204196D+00 MO Center= 1.2D+00, 4.4D-01, 4.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 -3.800034 7 C s 91 3.639094 4 C s 226 2.966286 9 C s 334 -2.809333 13 C s 95 -2.715482 4 C s 228 -2.593952 9 C py 257 2.505157 10 N s 37 -2.452064 2 N s 149 2.354683 6 C s 118 -1.912992 5 C s Vector 331 Occ=0.000000D+00 E= 4.243059D+00 MO Center= -3.0D-01, 2.5D-01, -4.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.929579 4 C s 118 -3.181248 5 C s 334 -3.091547 13 C s 149 2.616878 6 C s 95 -2.407432 4 C s 253 2.355579 10 N s 228 -1.927364 9 C py 37 -1.669627 2 N s 145 1.669269 6 C s 172 1.598391 7 C s Vector 332 Occ=0.000000D+00 E= 4.278218D+00 MO Center= 4.0D-01, -1.4D-01, 9.4D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 2.995756 6 C s 91 2.319418 4 C s 334 -2.166470 13 C s 335 -1.981332 13 C px 41 -1.798769 2 N s 172 -1.591782 7 C s 337 -1.497481 13 C pz 93 1.463603 4 C py 37 1.329993 2 N s 174 1.315851 7 C py Vector 333 Occ=0.000000D+00 E= 4.299672D+00 MO Center= 4.8D-01, 3.9D-01, -8.0D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.021601 7 C s 226 -6.345225 9 C s 91 -3.023181 4 C s 380 2.408351 15 H s 334 2.357260 13 C s 335 2.281181 13 C px 41 2.251495 2 N s 145 -2.056306 6 C s 199 -1.933904 8 O s 253 1.727967 10 N s Vector 334 Occ=0.000000D+00 E= 4.354678D+00 MO Center= 1.2D+00, 7.2D-01, 5.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.379592 6 C s 95 4.194318 4 C s 145 -3.378465 6 C s 150 2.074103 6 C px 178 -2.030826 7 C py 401 -1.964332 17 H s 118 1.942059 5 C s 203 1.904927 8 O s 231 1.777403 9 C px 162 -1.722951 6 C d 2 Vector 335 Occ=0.000000D+00 E= 4.365352D+00 MO Center= 1.9D-01, -5.7D-01, -1.5D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.314759 6 C s 118 -6.597809 5 C s 172 -5.817022 7 C s 334 -5.567230 13 C s 226 5.234294 9 C s 91 4.410790 4 C s 174 2.840366 7 C py 146 -2.589607 6 C px 228 -2.541916 9 C py 120 -2.464988 5 C py Vector 336 Occ=0.000000D+00 E= 4.392525D+00 MO Center= 6.0D-01, 3.0D-01, 2.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.528248 6 C s 95 4.547012 4 C s 149 -4.205441 6 C s 118 -3.699600 5 C s 390 -3.024251 16 H s 162 2.779318 6 C d 2 91 2.345401 4 C s 185 -2.061938 7 C d -2 120 -1.985800 5 C py 93 1.922032 4 C py Vector 337 Occ=0.000000D+00 E= 4.418150D+00 MO Center= -7.6D-01, 6.7D-01, -9.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.483827 6 C s 95 5.262393 4 C s 118 -4.492012 5 C s 226 4.458464 9 C s 91 2.725079 4 C s 173 2.466354 7 C px 172 -2.220813 7 C s 334 -2.187444 13 C s 177 1.914323 7 C px 421 -1.909274 19 H s Vector 338 Occ=0.000000D+00 E= 4.428597D+00 MO Center= 8.3D-01, -7.2D-01, -1.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.339929 7 C s 118 4.541082 5 C s 119 -3.703092 5 C px 92 -3.275864 4 C px 145 -3.129074 6 C s 147 -2.765514 6 C py 91 -2.710439 4 C s 226 -2.193950 9 C s 336 2.192114 13 C py 93 1.674914 4 C py Vector 339 Occ=0.000000D+00 E= 4.452551D+00 MO Center= 9.7D-01, -1.4D-01, -8.0D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.300105 4 C s 173 -5.210551 7 C px 226 -4.719622 9 C s 147 4.688777 6 C py 119 3.709853 5 C px 145 3.229524 6 C s 174 2.998083 7 C py 227 -2.875550 9 C px 118 -2.281852 5 C s 92 2.217592 4 C px Vector 340 Occ=0.000000D+00 E= 4.501116D+00 MO Center= -8.8D-01, -9.7D-02, 2.8D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 7.722998 13 C py 91 6.771218 4 C s 93 4.822127 4 C py 95 -4.024248 4 C s 227 3.680764 9 C px 149 3.402280 6 C s 335 -3.228222 13 C px 120 -2.328590 5 C py 172 -2.256491 7 C s 92 -2.181633 4 C px Vector 341 Occ=0.000000D+00 E= 4.537712D+00 MO Center= 9.5D-01, 2.3D-01, 3.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.690198 5 C s 145 -4.645890 6 C s 173 -4.481474 7 C px 226 -4.118096 9 C s 147 4.062118 6 C py 172 3.693879 7 C s 227 -3.576838 9 C px 119 2.740956 5 C px 120 2.663901 5 C py 174 2.357868 7 C py Vector 342 Occ=0.000000D+00 E= 4.625281D+00 MO Center= -5.4D-02, -2.4D-01, 1.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 2.975690 4 C px 336 -2.486115 13 C py 119 2.394318 5 C px 173 -2.401675 7 C px 177 -1.833452 7 C px 258 -1.794101 10 N px 227 -1.784042 9 C px 93 -1.731555 4 C py 147 1.594707 6 C py 311 1.581926 12 O s Vector 343 Occ=0.000000D+00 E= 4.658090D+00 MO Center= -1.6D-01, 8.0D-02, 1.7D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.479145 13 C s 145 -2.629352 6 C s 119 2.339177 5 C px 95 -2.252228 4 C s 284 2.211397 11 O s 149 2.177959 6 C s 185 -1.988939 7 C d -2 14 -1.898467 1 O s 227 1.796588 9 C px 93 -1.731943 4 C py Vector 344 Occ=0.000000D+00 E= 4.698129D+00 MO Center= -4.1D-02, -3.6D-01, -3.4D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.418474 6 C s 149 -2.078778 6 C s 95 2.064009 4 C s 336 1.924494 13 C py 231 1.901244 9 C px 390 -1.870026 16 H s 14 1.557996 1 O s 42 -1.551737 2 N px 150 1.413886 6 C px 334 -1.388827 13 C s Vector 345 Occ=0.000000D+00 E= 4.761993D+00 MO Center= 7.3D-01, -8.5D-01, 1.0D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.793625 5 C s 95 5.008241 4 C s 149 -4.981831 6 C s 145 -4.259238 6 C s 91 -4.191553 4 C s 380 -3.723161 15 H s 131 -2.513900 5 C d -2 174 -2.249235 7 C py 178 -2.067610 7 C py 162 -1.942597 6 C d 2 Vector 346 Occ=0.000000D+00 E= 4.898945D+00 MO Center= 3.4D-01, 6.8D-01, 4.3D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 6.070646 9 C s 253 -4.004252 10 N s 145 -3.062643 6 C s 91 2.225951 4 C s 150 -2.226409 6 C px 334 -2.157623 13 C s 390 2.093093 16 H s 257 -1.993808 10 N s 149 1.927280 6 C s 95 -1.812369 4 C s Vector 347 Occ=0.000000D+00 E= 4.901510D+00 MO Center= -5.3D-01, -9.3D-01, -2.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.844137 4 C s 37 -3.685917 2 N s 95 -3.403179 4 C s 149 3.071477 6 C s 226 -2.813227 9 C s 253 2.663427 10 N s 334 -1.537104 13 C s 89 -1.495048 4 C py 39 -1.418708 2 N py 172 1.222114 7 C s Vector 348 Occ=0.000000D+00 E= 5.029749D+00 MO Center= -4.6D-01, 5.8D-01, 2.5D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.167319 9 C s 334 -2.271208 13 C s 91 1.774519 4 C s 145 1.484506 6 C s 253 -1.381239 10 N s 149 1.153644 6 C s 337 -1.012134 13 C pz 120 -0.982627 5 C py 118 -0.977262 5 C s 124 -0.917324 5 C py Vector 349 Occ=0.000000D+00 E= 5.038829D+00 MO Center= -6.5D-01, -1.4D+00, -4.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.671085 4 C s 149 -1.591058 6 C s 226 -0.884427 9 C s 48 0.836549 2 N d 1 53 -0.805858 2 N d 1 172 0.807396 7 C s 37 -0.770358 2 N s 91 0.705436 4 C s 178 -0.582731 7 C py 231 0.563375 9 C px Vector 350 Occ=0.000000D+00 E= 5.053320D+00 MO Center= 6.5D-01, -3.2D-01, 2.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.120338 6 C s 334 -3.954038 13 C s 174 2.133287 7 C py 91 2.114783 4 C s 149 1.842954 6 C s 228 -1.657364 9 C py 226 1.545738 9 C s 172 -1.352867 7 C s 257 1.340481 10 N s 124 -1.286704 5 C py Vector 351 Occ=0.000000D+00 E= 5.068270D+00 MO Center= -6.7D-01, -2.0D-01, -3.2D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.041355 9 C s 172 -1.951863 7 C s 95 1.931950 4 C s 149 -1.874047 6 C s 253 -0.839213 10 N s 227 0.799860 9 C px 334 0.758446 13 C s 37 0.732656 2 N s 145 0.726701 6 C s 91 -0.696169 4 C s Vector 352 Occ=0.000000D+00 E= 5.073285D+00 MO Center= -3.9D-01, 2.9D-03, 8.4D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.653201 7 C s 226 -1.199864 9 C s 145 -1.020015 6 C s 410 1.000173 18 H s 227 -0.847617 9 C px 334 -0.820219 13 C s 411 0.729922 18 H s 124 0.703175 5 C py 232 0.670192 9 C py 173 -0.598338 7 C px Vector 353 Occ=0.000000D+00 E= 5.189309D+00 MO Center= 1.2D+00, 1.6D+00, 9.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.703521 4 C s 149 -2.509336 6 C s 340 1.187657 13 C py 198 1.110159 8 O pz 179 -1.099037 7 C pz 177 0.931845 7 C px 311 -0.924941 12 O s 233 0.902621 9 C pz 194 -0.889574 8 O pz 202 -0.847762 8 O pz Vector 354 Occ=0.000000D+00 E= 5.206338D+00 MO Center= 5.3D-01, -1.3D+00, -1.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.202083 5 C s 226 -1.606836 9 C s 14 1.493541 1 O s 145 -1.420549 6 C s 124 -1.328276 5 C py 336 1.304019 13 C py 334 -1.171637 13 C s 68 -1.080322 3 O s 332 1.084437 13 C py 172 1.048599 7 C s Vector 355 Occ=0.000000D+00 E= 5.220008D+00 MO Center= -1.8D-01, -5.7D-01, 1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.683833 6 C s 95 2.573614 4 C s 231 1.238890 9 C px 233 1.019188 9 C pz 9 0.980284 1 O pz 178 -0.812616 7 C py 5 -0.799560 1 O pz 179 -0.791526 7 C pz 306 -0.631433 12 O pz 13 -0.615991 1 O pz Vector 356 Occ=0.000000D+00 E= 5.224574D+00 MO Center= 2.0D-01, -9.3D-03, 2.6D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 1.363329 12 O s 336 -1.173662 13 C py 259 -1.066040 10 N py 341 -1.064507 13 C pz 226 1.010032 9 C s 233 0.966508 9 C pz 143 0.940601 6 C py 92 0.915805 4 C px 95 -0.900813 4 C s 332 -0.891414 13 C py Vector 357 Occ=0.000000D+00 E= 5.228996D+00 MO Center= -3.1D-01, 8.3D-02, 2.1D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.723839 4 C s 149 -2.673286 6 C s 226 -1.472701 9 C s 336 1.198830 13 C py 91 1.101315 4 C s 92 -1.029571 4 C px 178 -0.940853 7 C py 37 -0.911076 2 N s 253 0.853764 10 N s 332 0.834785 13 C py Vector 358 Occ=0.000000D+00 E= 5.239380D+00 MO Center= -8.8D-01, -1.1D+00, -3.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.905747 4 C s 149 -2.784715 6 C s 68 1.657340 3 O s 226 -1.438442 9 C s 91 1.409409 4 C s 42 1.395652 2 N px 336 1.269137 13 C py 232 1.153638 9 C py 177 1.114328 7 C px 124 1.059862 5 C py Vector 359 Occ=0.000000D+00 E= 5.247653D+00 MO Center= -1.5D+00, -9.2D-01, -4.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.228556 6 C s 95 4.201566 4 C s 178 -1.748626 7 C py 68 1.525198 3 O s 232 1.422881 9 C py 118 -1.366398 5 C s 177 1.314141 7 C px 41 -1.279042 2 N s 284 1.282097 11 O s 231 1.267034 9 C px Vector 360 Occ=0.000000D+00 E= 5.262345D+00 MO Center= -1.2D+00, 1.1D+00, 1.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.164662 3 O s 42 1.772005 2 N px 14 -1.295227 1 O s 336 1.054510 13 C py 258 0.949270 10 N px 41 -0.909480 2 N s 279 0.895554 11 O pz 311 -0.885976 12 O s 123 0.860956 5 C px 96 -0.813315 4 C px Vector 361 Occ=0.000000D+00 E= 5.268207D+00 MO Center= -1.6D-01, 1.8D+00, 8.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 2.969174 12 O s 259 -1.892887 10 N py 149 -1.861252 6 C s 260 -1.780977 10 N pz 95 1.713784 4 C s 226 -1.690706 9 C s 253 1.632274 10 N s 284 -1.575174 11 O s 91 1.287151 4 C s 227 1.278340 9 C px Vector 362 Occ=0.000000D+00 E= 5.284483D+00 MO Center= 3.4D-01, -2.1D+00, -3.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.311662 6 C s 95 4.943242 4 C s 14 -3.471658 1 O s 43 -3.016503 2 N py 68 2.367994 3 O s 123 2.023549 5 C px 177 1.841812 7 C px 42 1.817777 2 N px 232 1.823950 9 C py 97 1.784841 4 C py Vector 363 Occ=0.000000D+00 E= 5.317451D+00 MO Center= -7.6D-01, -1.4D+00, -5.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.538959 6 C s 95 -3.149410 4 C s 41 -3.001046 2 N s 68 1.892024 3 O s 37 1.641260 2 N s 104 -1.607908 4 C d -2 380 -1.557435 15 H s 177 -1.367610 7 C px 226 1.360783 9 C s 42 1.265968 2 N px Vector 364 Occ=0.000000D+00 E= 5.337907D+00 MO Center= -4.7D-01, 7.6D-01, 2.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 2.659640 11 O s 257 -1.943297 10 N s 258 1.943544 10 N px 118 1.687714 5 C s 226 -1.571858 9 C s 91 -1.381327 4 C s 340 1.363271 13 C py 93 -1.277700 4 C py 336 -1.258132 13 C py 145 -1.191784 6 C s Vector 365 Occ=0.000000D+00 E= 5.343581D+00 MO Center= -6.6D-01, 6.5D-01, 9.3D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.786370 4 C s 284 4.151736 11 O s 149 -3.925329 6 C s 257 -3.392928 10 N s 340 3.299265 13 C py 258 2.906969 10 N px 91 2.386985 4 C s 226 2.150591 9 C s 172 -2.106235 7 C s 177 2.097075 7 C px Vector 366 Occ=0.000000D+00 E= 5.390428D+00 MO Center= 1.2D-01, -3.2D-01, 5.4D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 2.013278 10 N s 143 1.947638 6 C py 115 1.790719 5 C px 169 -1.599613 7 C px 223 -1.587028 9 C px 88 1.566564 4 C px 149 -1.558412 6 C s 41 -1.545139 2 N s 95 1.402165 4 C s 173 -1.250602 7 C px Vector 367 Occ=0.000000D+00 E= 5.411614D+00 MO Center= -8.7D-01, 2.3D-01, -1.4D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -2.751230 3 O s 41 2.588124 2 N s 336 -2.128373 13 C py 340 2.128870 13 C py 42 -2.075301 2 N px 91 -1.560449 4 C s 339 1.443321 13 C px 358 -1.258964 14 O px 93 -1.228617 4 C py 412 1.161348 18 H s Vector 368 Occ=0.000000D+00 E= 5.652206D+00 MO Center= -6.1D-01, 6.1D-01, 2.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.033559 13 C s 95 2.859950 4 C s 257 -2.528638 10 N s 149 -2.346336 6 C s 41 -2.326548 2 N s 228 2.015852 9 C py 232 1.759612 9 C py 93 -1.697013 4 C py 255 1.612433 10 N py 50 -1.346393 2 N d -2 Vector 369 Occ=0.000000D+00 E= 5.674579D+00 MO Center= -7.9D-01, 5.3D-01, -1.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.397242 10 N s 149 -1.932797 6 C s 311 -1.876750 12 O s 172 -1.792942 7 C s 231 1.719187 9 C px 95 1.521214 4 C s 173 1.515578 7 C px 227 1.500006 9 C px 54 -1.316710 2 N d 2 266 -1.307816 10 N d -2 Vector 370 Occ=0.000000D+00 E= 5.691810D+00 MO Center= -5.8D-01, -4.5D-01, -1.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.146013 2 N s 93 2.115571 4 C py 39 1.881453 2 N py 172 1.684834 7 C s 50 1.495035 2 N d -2 255 1.488103 10 N py 97 1.456726 4 C py 95 1.417354 4 C s 149 -1.419042 6 C s 104 -1.303365 4 C d -2 Vector 371 Occ=0.000000D+00 E= 5.725464D+00 MO Center= -8.5D-01, 8.9D-02, -1.1D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.738636 9 C s 118 -1.881631 5 C s 41 1.574916 2 N s 334 -1.544342 13 C s 257 -1.536639 10 N s 361 -1.491589 14 O s 91 1.483581 4 C s 341 1.423101 13 C pz 360 -1.366119 14 O pz 365 1.370674 14 O s Vector 372 Occ=0.000000D+00 E= 5.749438D+00 MO Center= -4.6D-01, -8.4D-01, -1.7D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.386311 13 C s 54 2.156217 2 N d 2 108 1.793508 4 C d 2 311 -1.798308 12 O s 14 -1.759401 1 O s 257 1.714819 10 N s 104 1.521075 4 C d -2 68 1.328647 3 O s 226 1.324501 9 C s 335 1.297209 13 C px Vector 373 Occ=0.000000D+00 E= 5.837984D+00 MO Center= 1.6D+00, 1.4D+00, 9.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.178038 4 C s 149 -3.894555 6 C s 199 -3.717964 8 O s 257 -3.050018 10 N s 232 2.595779 9 C py 178 -2.001084 7 C py 334 -1.841456 13 C s 172 1.817454 7 C s 91 1.767976 4 C s 174 1.685632 7 C py Vector 374 Occ=0.000000D+00 E= 6.193574D+00 MO Center= -8.5D-01, 7.6D-03, -1.2D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.003920 4 C s 95 -3.006255 4 C s 149 2.674294 6 C s 336 2.515815 13 C py 37 -1.859693 2 N s 420 -1.632425 19 H s 257 1.452615 10 N s 359 1.387290 14 O py 340 -1.369314 13 C py 253 -1.329004 10 N s Vector 375 Occ=0.000000D+00 E= 6.213990D+00 MO Center= -7.2D-01, 1.0D+00, -1.1D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.299984 9 C s 334 -2.571016 13 C s 253 -2.556307 10 N s 41 2.465986 2 N s 95 -2.431845 4 C s 336 -2.409916 13 C py 257 2.235774 10 N s 149 2.082170 6 C s 280 2.058863 11 O s 227 -1.885123 9 C px Vector 376 Occ=0.000000D+00 E= 6.246797D+00 MO Center= -8.4D-01, -9.0D-01, -3.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.981763 4 C s 37 2.906361 2 N s 149 -2.844873 6 C s 41 -2.481024 2 N s 91 -2.340998 4 C s 253 -2.167803 10 N s 226 1.924424 9 C s 64 -1.912781 3 O s 10 -1.831242 1 O s 257 1.624061 10 N s Vector 377 Occ=0.000000D+00 E= 6.348947D+00 MO Center= 2.0D+00, 1.5D+00, 1.1D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.708767 6 C s 95 2.499850 4 C s 196 -1.967607 8 O px 185 -1.845379 7 C d -2 162 1.623363 6 C d 2 390 -1.527369 16 H s 227 -1.298727 9 C px 172 1.272558 7 C s 177 1.263628 7 C px 170 -1.147769 7 C py Vector 378 Occ=0.000000D+00 E= 6.504090D+00 MO Center= -7.5D-01, 2.0D+00, 7.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 3.251742 12 O s 280 -2.625136 11 O s 311 -2.496042 12 O s 227 2.069808 9 C px 284 1.863511 11 O s 334 1.779177 13 C s 172 -1.663267 7 C s 254 -1.589082 10 N px 258 1.512875 10 N px 250 -1.494256 10 N px Vector 379 Occ=0.000000D+00 E= 6.520155D+00 MO Center= -9.5D-01, -2.3D+00, -6.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -3.158599 3 O s 334 2.995074 13 C s 10 2.955296 1 O s 118 -2.227223 5 C s 38 -2.078955 2 N px 92 2.075705 4 C px 14 -1.978414 1 O s 68 1.944138 3 O s 34 -1.860956 2 N px 93 -1.565435 4 C py Vector 380 Occ=0.000000D+00 E= 6.931139D+00 MO Center= -3.8D-01, -3.4D+00, -7.9D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.864389 1 O d 1 20 -0.434207 1 O d 0 26 -0.425055 1 O d 1 41 -0.391032 2 N s 73 0.357815 3 O d -1 19 -0.322937 1 O d -1 91 0.281920 4 C s 337 0.253756 13 C pz 365 0.227368 14 O s 18 0.222424 1 O d -2 Vector 381 Occ=0.000000D+00 E= 6.942720D+00 MO Center= -2.8D-01, 2.9D+00, 1.3D+00, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 0.849883 13 C s 318 -0.706755 12 O d 1 257 -0.653586 10 N s 319 -0.603986 12 O d 2 149 0.543891 6 C s 228 0.533704 9 C py 254 -0.420569 10 N px 316 -0.406722 12 O d -1 95 -0.402779 4 C s 323 0.349010 12 O d 1 Vector 382 Occ=0.000000D+00 E= 6.961327D+00 MO Center= -1.7D+00, -2.5D+00, -9.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.572732 6 C s 95 -1.242590 4 C s 73 -0.998664 3 O d -1 231 -0.680136 9 C px 92 0.676445 4 C px 336 -0.668026 13 C py 226 0.618694 9 C s 178 0.582291 7 C py 257 -0.573623 10 N s 118 -0.558804 5 C s Vector 383 Occ=0.000000D+00 E= 6.994853D+00 MO Center= -1.4D+00, 2.1D+00, 1.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 -0.809496 13 C py 149 0.804891 6 C s 95 -0.715548 4 C s 290 0.627221 11 O d 0 336 -0.621925 13 C py 289 0.532665 11 O d -1 365 -0.518615 14 O s 421 0.494979 19 H s 118 -0.486181 5 C s 97 0.476355 4 C py Vector 384 Occ=0.000000D+00 E= 7.021587D+00 MO Center= -9.6D-01, -1.9D+00, -5.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.401043 13 C s 41 -1.260020 2 N s 93 -0.965558 4 C py 118 -0.935776 5 C s 257 -0.772072 10 N s 226 0.650928 9 C s 380 0.640619 15 H s 336 -0.615676 13 C py 232 0.575162 9 C py 74 -0.564065 3 O d 0 Vector 385 Occ=0.000000D+00 E= 7.026823D+00 MO Center= 1.5D-01, 1.9D+00, 1.1D+00, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.770260 7 C s 257 1.247511 10 N s 227 -1.195074 9 C px 280 1.045358 11 O s 336 -0.970277 13 C py 229 -0.923878 9 C pz 254 0.926438 10 N px 228 -0.841239 9 C py 334 -0.750390 13 C s 226 -0.704093 9 C s Vector 386 Occ=0.000000D+00 E= 7.042131D+00 MO Center= 1.7D+00, 1.6D+00, 1.1D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 210 0.771907 8 O d 1 208 0.578464 8 O d -1 226 -0.548468 9 C s 215 -0.482203 8 O d 1 311 0.471034 12 O s 211 0.412922 8 O d 2 118 -0.398849 5 C s 172 0.381813 7 C s 38 -0.379850 2 N px 64 -0.365475 3 O s Vector 387 Occ=0.000000D+00 E= 7.055029D+00 MO Center= -8.8D-01, -2.1D+00, -7.2D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.397637 5 C s 172 1.582299 7 C s 227 -1.545178 9 C px 145 -1.464705 6 C s 10 -1.323064 1 O s 38 1.247465 2 N px 91 -1.237855 4 C s 64 1.224716 3 O s 334 -1.184093 13 C s 336 -1.124976 13 C py Vector 388 Occ=0.000000D+00 E= 7.086022D+00 MO Center= -1.3D+00, 1.8D+00, 6.2D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 2.988889 13 C py 226 -2.031950 9 C s 93 1.866672 4 C py 91 1.284021 4 C s 172 1.254431 7 C s 92 -1.242023 4 C px 307 -1.125041 12 O s 118 1.040409 5 C s 335 -0.953256 13 C px 284 -0.934333 11 O s Vector 389 Occ=0.000000D+00 E= 7.106039D+00 MO Center= 1.6D+00, 1.9D+00, 1.2D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 0.782013 5 C s 149 0.739337 6 C s 95 -0.707403 4 C s 209 -0.683642 8 O d 0 208 -0.557371 8 O d -1 172 0.541975 7 C s 334 -0.528474 13 C s 93 0.478843 4 C py 92 -0.475510 4 C px 336 0.467814 13 C py Vector 390 Occ=0.000000D+00 E= 7.118997D+00 MO Center= -8.8D-01, -2.0D+00, -5.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.719193 1 O d -1 336 -0.647923 13 C py 75 0.594473 3 O d 1 226 0.597330 9 C s 24 -0.506776 1 O d -1 337 -0.501122 13 C pz 91 -0.486726 4 C s 93 -0.483082 4 C py 334 0.441531 13 C s 80 -0.425158 3 O d 1 Vector 391 Occ=0.000000D+00 E= 7.122419D+00 MO Center= -9.8D-01, 1.4D+00, 3.5D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.287552 4 C s 149 -1.268515 6 C s 172 -1.017107 7 C s 226 0.802456 9 C s 118 -0.635736 5 C s 227 0.581812 9 C px 291 0.539564 11 O d 1 178 -0.497118 7 C py 232 0.497412 9 C py 173 0.493924 7 C px Vector 392 Occ=0.000000D+00 E= 7.154361D+00 MO Center= -8.4D-01, 6.4D-01, 1.9D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 1.036364 9 C s 172 -0.931687 7 C s 317 -0.611272 12 O d 0 227 0.597069 9 C px 173 0.510218 7 C px 290 0.436534 11 O d 0 336 -0.435511 13 C py 75 0.428510 3 O d 1 322 0.427284 12 O d 0 334 0.396406 13 C s Vector 393 Occ=0.000000D+00 E= 7.159979D+00 MO Center= -1.0D+00, -1.1D+00, -5.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.176900 5 C s 92 -1.008223 4 C px 95 -0.866886 4 C s 149 0.782047 6 C s 334 -0.770650 13 C s 119 -0.722174 5 C px 93 0.664155 4 C py 75 -0.636906 3 O d 1 227 0.633177 9 C px 232 -0.608056 9 C py Vector 394 Occ=0.000000D+00 E= 7.176148D+00 MO Center= -1.0D+00, 7.1D-01, -9.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.456982 13 C s 92 1.801552 4 C px 172 -1.658835 7 C s 118 -1.636226 5 C s 149 -1.527251 6 C s 95 1.435734 4 C s 227 1.398280 9 C px 337 0.949097 13 C pz 119 0.914159 5 C px 93 -0.865242 4 C py Vector 395 Occ=0.000000D+00 E= 7.236788D+00 MO Center= -1.0D+00, 4.6D-01, -2.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 0.805559 9 C px 256 -0.575293 10 N pz 254 -0.567473 10 N px 39 -0.563237 2 N py 38 0.549437 2 N px 255 -0.532691 10 N py 92 -0.523124 4 C px 307 0.509277 12 O s 72 -0.469627 3 O d -2 10 -0.430328 1 O s Vector 396 Occ=0.000000D+00 E= 7.257372D+00 MO Center= -1.0D+00, -5.4D-01, -3.1D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.166348 5 C s 172 1.155108 7 C s 145 -1.017737 6 C s 91 -0.760927 4 C s 68 -0.704130 3 O s 226 -0.665233 9 C s 95 -0.644451 4 C s 149 0.632535 6 C s 284 -0.628266 11 O s 72 0.614685 3 O d -2 Vector 397 Occ=0.000000D+00 E= 7.290867D+00 MO Center= -2.9D-02, -1.3D-01, -7.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.550029 7 C s 226 -2.153315 9 C s 336 1.754393 13 C py 199 -1.511842 8 O s 145 -1.456195 6 C s 118 1.324864 5 C s 228 1.155012 9 C py 203 -1.093478 8 O s 257 1.091698 10 N s 92 -1.042862 4 C px Vector 398 Occ=0.000000D+00 E= 7.311210D+00 MO Center= 1.1D+00, 1.1D+00, 5.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.432043 7 C s 199 -3.042588 8 O s 145 -2.476071 6 C s 149 1.795852 6 C s 201 1.575151 8 O py 203 -1.413250 8 O s 95 -1.313589 4 C s 400 1.208128 17 H s 178 1.176038 7 C py 336 -0.979441 13 C py Vector 399 Occ=0.000000D+00 E= 7.340288D+00 MO Center= -4.3D-01, 1.6D+00, -1.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.268467 9 C s 172 -1.710220 7 C s 365 -1.542056 14 O s 257 -1.478574 10 N s 199 1.413653 8 O s 361 -1.416631 14 O s 255 1.292857 10 N py 254 -1.124116 10 N px 228 1.010875 9 C py 420 0.937907 19 H s Vector 400 Occ=0.000000D+00 E= 7.376439D+00 MO Center= -9.5D-01, -7.1D-01, -7.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.778871 4 C s 41 -2.167250 2 N s 95 1.942454 4 C s 149 -1.820550 6 C s 253 -1.710690 10 N s 37 -1.699127 2 N s 39 -1.537841 2 N py 92 -1.270302 4 C px 336 1.181439 13 C py 172 -1.161522 7 C s Vector 401 Occ=0.000000D+00 E= 7.390512D+00 MO Center= -9.5D-01, 2.1D-01, -1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -2.147586 9 C s 91 1.978741 4 C s 361 -1.938505 14 O s 334 1.807669 13 C s 336 1.701759 13 C py 365 -1.656374 14 O s 257 1.583037 10 N s 149 1.277285 6 C s 364 -1.057011 14 O pz 92 -1.025311 4 C px Vector 402 Occ=0.000000D+00 E= 7.413912D+00 MO Center= -1.2D+00, 5.2D-01, -9.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 -2.705441 10 N s 226 2.593813 9 C s 257 -2.498641 10 N s 91 -2.333068 4 C s 284 2.201948 11 O s 336 -2.113580 13 C py 41 1.979269 2 N s 227 -1.594338 9 C px 68 -1.517230 3 O s 149 1.417558 6 C s Vector 403 Occ=0.000000D+00 E= 7.443188D+00 MO Center= 5.8D-01, 2.2D+00, 1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -2.993244 12 O s 253 2.779631 10 N s 307 -2.056940 12 O s 255 1.386326 10 N py 258 1.363893 10 N px 284 1.301743 11 O s 260 1.138810 10 N pz 309 1.083857 12 O py 310 1.004744 12 O pz 334 -0.991310 13 C s Vector 404 Occ=0.000000D+00 E= 7.461446D+00 MO Center= -7.5D-01, -2.9D+00, -7.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 5.435320 2 N s 10 -2.331083 1 O s 14 -2.119550 1 O s 149 2.002193 6 C s 95 -1.892930 4 C s 91 -1.770611 4 C s 64 -1.577603 3 O s 12 -1.503824 1 O py 119 -1.155325 5 C px 340 -1.125040 13 C py Vector 405 Occ=0.000000D+00 E= 7.484495D+00 MO Center= -1.4D+00, -2.7D-01, -4.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.875285 1 O s 68 -2.845393 3 O s 284 2.305664 11 O s 38 -2.175503 2 N px 92 2.140033 4 C px 42 -1.998516 2 N px 311 -1.859206 12 O s 280 1.843758 11 O s 254 1.818877 10 N px 64 -1.790794 3 O s Vector 406 Occ=0.000000D+00 E= 7.497823D+00 MO Center= -8.5D-02, 9.7D-01, 5.6D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 3.001977 12 O s 172 -2.621913 7 C s 68 -2.510124 3 O s 334 2.519482 13 C s 118 -2.438711 5 C s 284 -2.281021 11 O s 254 -2.126439 10 N px 14 1.931392 1 O s 92 1.938517 4 C px 307 1.883775 12 O s Vector 407 Occ=0.000000D+00 E= 7.511192D+00 MO Center= -5.8D-02, 9.6D-01, 3.9D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 3.777696 10 N s 14 2.747818 1 O s 95 2.441482 4 C s 68 -2.353690 3 O s 149 -2.123842 6 C s 38 -1.980570 2 N px 42 -1.979469 2 N px 92 1.941355 4 C px 280 -1.772948 11 O s 172 -1.761815 7 C s Vector 408 Occ=0.000000D+00 E= 7.650963D+00 MO Center= 2.0D+00, 1.9D+00, 1.2D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.448926 4 C s 145 2.383693 6 C s 174 2.353161 7 C py 200 2.352622 8 O px 149 -2.310771 6 C s 400 -2.282079 17 H s 334 -1.831373 13 C s 203 -1.683094 8 O s 253 1.593348 10 N s 177 1.531814 7 C px Vector 409 Occ=0.000000D+00 E= 7.713747D+00 MO Center= -8.1D-01, 4.2D-01, -1.7D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 2.239506 14 O s 420 2.134673 19 H s 334 -1.767455 13 C s 363 -1.558808 14 O py 232 1.196210 9 C py 340 -1.191674 13 C py 362 1.083089 14 O px 149 -1.049095 6 C s 231 0.997712 9 C px 364 0.985383 14 O pz Vector 410 Occ=0.000000D+00 E= 2.397860D+01 MO Center= 1.0D+00, -4.4D-01, 1.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.880115 4 C s 149 -1.553289 6 C s 137 1.088320 6 C s 110 1.076309 5 C s 334 -1.067772 13 C s 136 -0.997569 6 C s 109 -0.985469 5 C s 83 0.957322 4 C s 164 0.881964 7 C s 82 -0.876536 4 C s Vector 411 Occ=0.000000D+00 E= 2.421142D+01 MO Center= -1.2D-01, -1.8D-01, -1.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.931582 13 C s 326 1.643458 13 C s 325 -1.490738 13 C s 95 1.026287 4 C s 149 -1.028809 6 C s 83 -1.006803 4 C s 93 -0.954270 4 C py 82 0.914159 4 C s 218 -0.882898 9 C s 217 0.801524 9 C s Vector 412 Occ=0.000000D+00 E= 2.428890D+01 MO Center= 9.9D-01, 2.1D-01, 3.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 164 1.636200 7 C s 163 -1.476003 7 C s 83 -0.934685 4 C s 218 0.929156 9 C s 168 -0.855515 7 C s 82 0.845061 4 C s 217 -0.839266 9 C s 95 0.826732 4 C s 257 -0.771353 10 N s 110 -0.701559 5 C s Vector 413 Occ=0.000000D+00 E= 2.430592D+01 MO Center= 7.9D-01, 2.7D-01, 3.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 1.394522 9 C s 217 -1.261432 9 C s 164 -1.132812 7 C s 163 1.022941 7 C s 137 0.970024 6 C s 83 -0.928085 4 C s 136 -0.878789 6 C s 82 0.839005 4 C s 227 0.661530 9 C px 222 -0.607715 9 C s Vector 414 Occ=0.000000D+00 E= 2.433873D+01 MO Center= 1.3D+00, -1.1D+00, 3.7D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 1.701477 5 C s 109 -1.538180 5 C s 137 -1.136467 6 C s 136 1.028227 6 C s 83 -0.820760 4 C s 149 0.804567 6 C s 114 -0.746632 5 C s 82 0.742586 4 C s 95 -0.676071 4 C s 120 0.622320 5 C py Vector 415 Occ=0.000000D+00 E= 2.453699D+01 MO Center= 3.3D-01, -2.1D-01, -3.2D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 326 1.422809 13 C s 325 -1.272951 13 C s 149 1.176214 6 C s 95 -1.116887 4 C s 137 -0.953824 6 C s 118 -0.918901 5 C s 218 0.880057 9 C s 83 0.856867 4 C s 136 0.854176 6 C s 330 -0.809347 13 C s Vector 416 Occ=0.000000D+00 E= 3.583582D+01 MO Center= -6.6D-01, 4.1D-01, 1.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 245 -1.820074 10 N s 244 1.699849 10 N s 29 -1.411732 2 N s 28 1.318641 2 N s 149 0.913569 6 C s 95 -0.811184 4 C s 257 -0.807506 10 N s 227 -0.659908 9 C px 226 0.545925 9 C s 228 0.532040 9 C py Vector 417 Occ=0.000000D+00 E= 3.585527D+01 MO Center= -6.8D-01, -7.5D-01, -1.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 -1.821060 2 N s 28 1.699994 2 N s 245 1.412920 10 N s 244 -1.318825 10 N s 41 -0.914960 2 N s 118 0.742400 5 C s 93 -0.732651 4 C py 257 0.701374 10 N s 228 -0.629647 9 C py 227 0.561156 9 C px Vector 418 Occ=0.000000D+00 E= 5.024075D+01 MO Center= -1.0D+00, 4.7D-01, 4.9D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.663696 10 N s 41 1.324837 2 N s 272 1.331274 11 O s 271 -1.275078 11 O s 299 1.176346 12 O s 298 -1.126709 12 O s 56 1.080621 3 O s 55 -1.035048 3 O s 2 0.925664 1 O s 1 -0.886707 1 O s Vector 419 Occ=0.000000D+00 E= 5.025509D+01 MO Center= -8.3D-01, -8.2D-01, -1.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.542075 2 N s 2 1.334272 1 O s 257 -1.303417 10 N s 1 -1.277673 1 O s 56 1.261638 3 O s 55 -1.208013 3 O s 299 -1.079122 12 O s 298 1.033227 12 O s 272 -0.899148 11 O s 271 0.860901 11 O s Vector 420 Occ=0.000000D+00 E= 5.027126D+01 MO Center= 1.7D+00, 1.7D+00, 1.0D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 -2.188743 8 O s 190 2.091849 8 O s 199 -1.018203 8 O s 174 0.752636 7 C py 145 0.738635 6 C s 173 0.724801 7 C px 118 -0.710442 5 C s 272 -0.680870 11 O s 271 0.651644 11 O s 334 -0.595780 13 C s Vector 421 Occ=0.000000D+00 E= 5.033813D+01 MO Center= -7.7D-01, 4.6D-01, -1.6D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 353 -2.246629 14 O s 352 2.147536 14 O s 361 -0.955075 14 O s 334 0.467640 13 C s 272 -0.432492 11 O s 337 -0.432762 13 C pz 271 0.413266 11 O s 357 0.396090 14 O s 145 0.362692 6 C s 364 -0.359253 14 O pz Vector 422 Occ=0.000000D+00 E= 5.036079D+01 MO Center= -9.0D-01, 6.2D-01, 2.4D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 299 1.324898 12 O s 272 -1.259552 11 O s 298 -1.265380 12 O s 271 1.202947 11 O s 56 1.073457 3 O s 55 -1.025254 3 O s 2 -0.923355 1 O s 1 0.881966 1 O s 311 -0.630585 12 O s 280 -0.559550 11 O s Vector 423 Occ=0.000000D+00 E= 5.036751D+01 MO Center= -7.9D-01, -9.3D-01, -1.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 -1.364722 1 O s 1 1.303356 1 O s 56 1.269169 3 O s 55 -1.211990 3 O s 299 -1.062511 12 O s 298 1.014627 12 O s 272 0.840453 11 O s 334 -0.823602 13 C s 271 -0.802557 11 O s 10 -0.575752 1 O s center of mass -------------- x = -0.04027791 y = 0.02111514 z = -0.00064335 moments of inertia (a.u.) ------------------ 3489.646702520989 -190.484621025855 -442.252333756718 -190.484621025855 1801.490078174246 -876.353721536575 -442.252333756718 -876.353721536575 4103.984895524448 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -52.000000 -52.000000 103.000000 1 1 0 0 2.063983 0.765246 0.765246 0.533492 1 0 1 0 0.247664 -0.732513 -0.732513 1.712690 1 0 0 1 0.623904 0.246301 0.246301 0.131303 2 2 0 0 -62.501098 -357.456493 -357.456493 652.411889 2 1 1 0 -1.774377 -45.934158 -45.934158 90.093939 2 1 0 1 -0.294879 -118.110672 -118.110672 235.926465 2 0 2 0 -94.869815 -780.281384 -780.281384 1465.692953 2 0 1 1 -11.309362 -224.894016 -224.894016 438.478671 2 0 0 2 -67.778293 -186.940530 -186.940530 306.102767 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 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: 428 number of shells: 184 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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: 911 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=pbe0 formula=C6H5N2O6 charge=-1 mult=1 charge = -1.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.274512 -6.787716 -1.463999 -0.000378 0.000355 -0.000001 2 N -1.357469 -4.712242 -1.349930 -0.000205 0.000033 0.000031 3 O -3.641247 -4.484230 -1.755048 0.000510 -0.000331 -0.000002 4 C 0.035837 -2.544731 -0.709562 0.000109 0.000002 0.000025 5 C 2.543321 -2.779613 -0.103691 0.000177 0.000116 -0.000372 6 C 3.926213 -0.746687 0.807712 -0.000243 -0.000140 0.000172 7 C 2.716962 1.550444 1.340067 0.000034 -0.000066 -0.000060 8 O 4.086596 3.433694 2.393447 0.000061 -0.000014 -0.000179 9 C 0.169143 1.860535 0.779987 0.000051 0.000363 0.000318 10 N -1.166649 4.064340 1.338110 0.000539 0.000112 0.000062 11 O -3.296886 4.304985 0.347854 -0.000684 -0.000165 -0.000399 12 O -0.284098 5.691934 2.749840 0.000315 -0.000422 -0.000004 13 C -1.270027 -0.055774 -0.743972 -0.000101 -0.000079 0.000307 14 O -1.562326 0.764520 -3.323292 0.000114 -0.000029 -0.000158 15 H 3.403510 -4.625027 -0.290233 -0.000067 0.000033 0.000146 16 H 5.923265 -0.942792 1.224561 0.000096 0.000080 -0.000040 17 H 5.768963 2.791525 2.610583 -0.000110 0.000007 0.000197 18 H -3.162077 -0.261295 0.054444 -0.000006 -0.000020 0.000010 19 H -2.680256 2.195053 -3.198978 -0.000211 0.000165 -0.000052 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.02 | 24.21 | ---------------------------------------- | WALL | 0.02 | 26.72 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 12 -791.76718653 -8.3D-06 0.00077 0.00015 0.00300 0.01065 1728.8 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 1.24029 -0.00049 2 Stretch 2 3 1.23331 -0.00053 3 Stretch 2 4 1.40501 -0.00001 4 Stretch 4 5 1.37074 0.00001 5 Stretch 4 13 1.48748 -0.00003 6 Stretch 5 6 1.38760 -0.00010 7 Stretch 5 15 1.08194 -0.00007 8 Stretch 6 7 1.40232 -0.00010 9 Stretch 6 16 1.08455 0.00008 10 Stretch 7 8 1.35247 -0.00002 11 Stretch 7 9 1.39016 -0.00009 12 Stretch 8 17 0.95982 -0.00008 13 Stretch 9 10 1.39532 -0.00056 14 Stretch 9 13 1.50289 -0.00004 15 Stretch 10 11 1.24962 0.00077 16 Stretch 10 12 1.23208 -0.00018 17 Stretch 13 14 1.44061 0.00025 18 Stretch 13 18 1.09215 0.00001 19 Stretch 14 19 0.96299 0.00026 20 Bend 1 2 3 122.06901 -0.00019 21 Bend 1 2 4 119.48329 0.00002 22 Bend 2 4 5 119.36532 -0.00001 23 Bend 2 4 13 118.43162 0.00001 24 Bend 3 2 4 118.44273 0.00017 25 Bend 4 5 6 121.43395 -0.00000 26 Bend 4 5 15 117.88958 0.00000 27 Bend 4 13 9 110.82239 -0.00008 28 Bend 4 13 14 109.16454 0.00003 29 Bend 4 13 18 109.44972 0.00002 30 Bend 5 4 13 122.19913 0.00000 31 Bend 5 6 7 120.08035 0.00000 32 Bend 5 6 16 120.69033 0.00003 33 Bend 6 5 15 120.63682 -0.00000 34 Bend 6 7 8 118.48916 0.00004 35 Bend 6 7 9 120.13609 0.00003 36 Bend 7 6 16 119.12581 -0.00004 37 Bend 7 8 17 106.58985 0.00005 38 Bend 7 9 10 123.01482 -0.00003 39 Bend 7 9 13 121.75034 0.00006 40 Bend 8 7 9 121.37442 -0.00006 41 Bend 9 10 11 116.96266 -0.00001 42 Bend 9 10 12 121.37090 -0.00030 43 Bend 9 13 14 111.06941 0.00002 44 Bend 9 13 18 108.91474 0.00004 45 Bend 10 9 13 114.88593 -0.00003 46 Bend 11 10 12 121.66609 0.00031 47 Bend 13 14 19 103.77452 0.00006 48 Bend 14 13 18 107.34367 -0.00002 49 Torsion 1 2 4 5 -3.10208 0.00000 50 Torsion 1 2 4 13 176.19239 0.00001 51 Torsion 2 4 5 6 -172.80538 0.00005 52 Torsion 2 4 5 15 4.91778 -0.00002 53 Torsion 2 4 13 9 160.94933 0.00001 54 Torsion 2 4 13 14 -76.41057 -0.00000 55 Torsion 2 4 13 18 40.81022 0.00000 56 Torsion 3 2 4 5 176.10393 0.00002 57 Torsion 3 2 4 13 -4.60159 0.00003 58 Torsion 4 5 6 7 5.65639 -0.00005 59 Torsion 4 5 6 16 -178.07498 -0.00002 60 Torsion 4 13 9 7 20.44494 -0.00003 61 Torsion 4 13 9 10 -166.14480 -0.00003 62 Torsion 4 13 14 19 169.63470 0.00001 63 Torsion 5 4 13 9 -19.77730 0.00002 64 Torsion 5 4 13 14 102.86280 0.00001 65 Torsion 5 4 13 18 -139.91641 0.00001 66 Torsion 5 6 7 8 175.37720 0.00000 67 Torsion 5 6 7 9 -4.82591 0.00002 68 Torsion 6 5 4 13 7.92782 0.00004 69 Torsion 6 7 8 17 -0.44087 -0.00008 70 Torsion 6 7 9 10 177.78438 0.00000 71 Torsion 6 7 9 13 -9.34730 0.00000 72 Torsion 7 6 5 15 -172.00471 0.00003 73 Torsion 7 9 10 11 167.36477 0.00003 74 Torsion 7 9 10 12 -12.84896 -0.00003 75 Torsion 7 9 13 14 -101.08212 -0.00003 76 Torsion 7 9 13 18 140.90257 -0.00003 77 Torsion 8 7 6 16 -0.94967 -0.00003 78 Torsion 8 7 9 10 -2.42471 0.00002 79 Torsion 8 7 9 13 170.44361 0.00002 80 Torsion 9 7 6 16 178.84722 -0.00001 81 Torsion 9 7 8 17 179.76487 -0.00010 82 Torsion 9 13 14 19 -67.87323 -0.00006 83 Torsion 10 9 13 14 72.32814 -0.00003 84 Torsion 10 9 13 18 -45.68717 -0.00003 85 Torsion 11 10 9 13 -5.95219 0.00002 86 Torsion 12 10 9 13 173.83409 -0.00003 87 Torsion 13 4 5 15 -174.34902 -0.00003 88 Torsion 15 5 6 16 4.26392 0.00006 89 Torsion 18 13 14 19 51.08993 -0.00002 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 27 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 27 5s4p2d O 6-311++G(2d,2p) 11 27 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 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: 428 number of shells: 184 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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: 911 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 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.11737E-06 Largest S eigenvalue : 8.73685E-06 !! The overlap matrix has 5 vectors deemed linearly dependent with eigenvalues: 1.12D-06 1.79D-06 2.34D-06 7.52D-06 8.74D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Time after variat. SCF: 1731.1 Time prior to 1st pass: 1731.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62248746 Stack Space remaining (MW): 62.26 62256420 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -791.7671833838 -1.72D+03 4.56D-05 4.50D-05 1738.7 d= 0,ls=0.0,diis 2 -791.7671903822 -7.00D-06 6.88D-06 3.05D-06 1746.4 d= 0,ls=0.0,diis 3 -791.7671895909 7.91D-07 5.19D-06 1.21D-05 1753.8 Total DFT energy = -791.767189590910 One electron energy = -2944.655888327198 Coulomb energy = 1323.033411409189 Exchange-Corr. energy = -99.188800471326 Nuclear repulsion energy = 929.044087798425 Numeric. integr. density = 104.000002880466 Total iterative time = 22.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.913828D+01 MO Center= 2.2D+00, 1.8D+00, 1.3D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.551690 8 O s 191 0.469513 8 O s Vector 2 Occ=2.000000D+00 E=-1.907827D+01 MO Center= -1.7D+00, 2.3D+00, 1.8D-01, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.551629 11 O s 272 0.469545 11 O s Vector 3 Occ=2.000000D+00 E=-1.907736D+01 MO Center= -1.5D-01, 3.0D+00, 1.5D+00, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.551625 12 O s 299 0.469541 12 O s 257 -0.030110 10 N s Vector 4 Occ=2.000000D+00 E=-1.907669D+01 MO Center= -1.9D+00, -2.4D+00, -9.3D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.551671 3 O s 56 0.469582 3 O s 41 -0.026243 2 N s Vector 5 Occ=2.000000D+00 E=-1.907285D+01 MO Center= -1.5D-01, -3.6D+00, -7.8D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.551674 1 O s 2 0.469580 1 O s 41 -0.026522 2 N s Vector 6 Occ=2.000000D+00 E=-1.906411D+01 MO Center= -8.3D-01, 4.0D-01, -1.8D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 0.551693 14 O s 353 0.469535 14 O s Vector 7 Occ=2.000000D+00 E=-1.446661D+01 MO Center= -6.2D-01, 2.2D+00, 7.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 0.557912 10 N s 245 0.465538 10 N s Vector 8 Occ=2.000000D+00 E=-1.446265D+01 MO Center= -7.2D-01, -2.5D+00, -7.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.557911 2 N s 29 0.465540 2 N s Vector 9 Occ=2.000000D+00 E=-1.019188D+01 MO Center= 1.4D+00, 8.2D-01, 7.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.563376 7 C s 164 0.463075 7 C s 95 -0.029017 4 C s Vector 10 Occ=2.000000D+00 E=-1.015558D+01 MO Center= -6.7D-01, -3.0D-02, -3.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 0.563478 13 C s 326 0.462997 13 C s Vector 11 Occ=2.000000D+00 E=-1.012914D+01 MO Center= 8.9D-02, 9.8D-01, 4.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 0.563283 9 C s 218 0.463044 9 C s Vector 12 Occ=2.000000D+00 E=-1.012414D+01 MO Center= 5.1D-02, -1.3D+00, -3.7D-01, r^2= 7.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 0.556428 4 C s 83 0.457471 4 C s 109 0.087424 5 C s 110 0.072006 5 C s Vector 13 Occ=2.000000D+00 E=-1.012182D+01 MO Center= 1.3D+00, -1.5D+00, -6.2D-02, r^2= 7.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 0.556344 5 C s 110 0.457434 5 C s 82 -0.087565 4 C s 83 -0.071891 4 C s Vector 14 Occ=2.000000D+00 E=-1.010280D+01 MO Center= 2.1D+00, -4.0D-01, 4.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 0.563170 6 C s 137 0.463035 6 C s 95 -0.028216 4 C s 149 0.027996 6 C s Vector 15 Occ=2.000000D+00 E=-1.106180D+00 MO Center= -7.4D-01, 2.4D+00, 7.7D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.402315 10 N s 303 0.265709 12 O s 276 0.251725 11 O s 257 0.218109 10 N s 307 0.203721 12 O s 280 0.189949 11 O s 253 0.163110 10 N s 245 -0.143984 10 N s 311 -0.109190 12 O s 299 -0.094764 12 O s Vector 16 Occ=2.000000D+00 E=-1.103437D+00 MO Center= -8.8D-01, -2.7D+00, -7.7D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.403158 2 N s 60 0.266725 3 O s 6 0.253662 1 O s 41 0.213481 2 N s 64 0.200043 3 O s 10 0.194332 1 O s 37 0.155559 2 N s 29 -0.144173 2 N s 14 -0.101841 1 O s 68 -0.099063 3 O s Vector 17 Occ=2.000000D+00 E=-1.002048D+00 MO Center= 2.1D+00, 1.6D+00, 1.2D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 0.502465 8 O s 199 0.422152 8 O s 191 -0.176464 8 O s 168 0.173818 7 C s 190 -0.109655 8 O s 399 0.088629 17 H s 173 -0.086197 7 C px 226 -0.081560 9 C s 174 -0.078578 7 C py 197 -0.078093 8 O py Vector 18 Occ=2.000000D+00 E=-9.274828D-01 MO Center= -8.2D-01, 1.5D+00, 9.9D-03, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 303 -0.290189 12 O s 276 0.275145 11 O s 357 0.265077 14 O s 307 -0.249096 12 O s 280 0.240772 11 O s 361 0.224135 14 O s 250 -0.114323 10 N px 330 0.110180 13 C s 299 0.101694 12 O s 252 -0.098853 10 N pz Vector 19 Occ=2.000000D+00 E=-9.215120D-01 MO Center= -8.8D-01, -2.2D+00, -6.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.339959 1 O s 60 -0.330259 3 O s 10 0.296927 1 O s 64 -0.287891 3 O s 34 0.160470 2 N px 276 0.126938 11 O s 303 -0.121797 12 O s 2 -0.119346 1 O s 56 0.115760 3 O s 280 0.112430 11 O s Vector 20 Occ=2.000000D+00 E=-9.120750D-01 MO Center= -8.8D-01, 7.3D-01, -8.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 357 0.415614 14 O s 361 0.353483 14 O s 276 -0.199342 11 O s 280 -0.174026 11 O s 303 0.164866 12 O s 307 0.145912 12 O s 353 -0.146193 14 O s 330 0.139177 13 C s 60 -0.102883 3 O s 352 -0.090865 14 O s Vector 21 Occ=2.000000D+00 E=-7.694228D-01 MO Center= 5.4D-01, -2.9D-01, 4.3D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.216919 4 C s 114 0.210995 5 C s 95 0.206596 4 C s 222 0.197215 9 C s 141 0.175655 6 C s 149 -0.165742 6 C s 168 0.165459 7 C s 41 -0.163026 2 N s 91 0.150706 4 C s 226 0.146145 9 C s Vector 22 Occ=2.000000D+00 E=-7.180447D-01 MO Center= -1.3D-02, 1.5D-01, 1.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 222 0.265736 9 C s 257 -0.247826 10 N s 87 -0.215748 4 C s 41 0.173997 2 N s 114 -0.153070 5 C s 253 0.143951 10 N s 226 0.141459 9 C s 276 -0.127079 11 O s 280 -0.127075 11 O s 251 -0.124732 10 N py Vector 23 Occ=2.000000D+00 E=-6.786902D-01 MO Center= 6.8D-01, -4.9D-01, 9.1D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.280768 6 C s 87 -0.158027 4 C s 145 0.158442 6 C s 168 0.150119 7 C s 41 0.148020 2 N s 37 -0.136112 2 N s 114 0.131602 5 C s 33 -0.116481 2 N s 60 0.113453 3 O s 64 0.111357 3 O s Vector 24 Occ=2.000000D+00 E=-5.919852D-01 MO Center= 4.4D-01, 4.0D-01, 2.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 0.239306 5 C s 168 -0.208951 7 C s 249 0.197559 10 N s 253 0.190649 10 N s 330 -0.178583 13 C s 118 0.154595 5 C s 280 -0.142926 11 O s 276 -0.139828 11 O s 307 -0.134163 12 O s 303 -0.128172 12 O s Vector 25 Occ=2.000000D+00 E=-5.870061D-01 MO Center= 7.2D-02, -3.9D-01, -1.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.267340 13 C s 168 -0.198420 7 C s 33 -0.193223 2 N s 37 -0.194079 2 N s 334 0.157679 13 C s 10 0.147236 1 O s 172 -0.145146 7 C s 6 0.140533 1 O s 64 0.126150 3 O s 89 0.126543 4 C py Vector 26 Occ=2.000000D+00 E=-5.300368D-01 MO Center= 1.2D+00, -7.3D-02, 3.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.227381 6 C s 145 0.207468 6 C s 95 0.193381 4 C s 149 -0.193880 6 C s 114 -0.181214 5 C s 118 -0.151516 5 C s 196 0.141411 8 O px 33 0.122405 2 N s 170 -0.120748 7 C py 64 -0.116057 3 O s Vector 27 Occ=2.000000D+00 E=-4.701613D-01 MO Center= 6.4D-01, 7.1D-01, 3.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 0.188587 8 O px 222 0.166296 9 C s 226 0.157816 9 C s 249 -0.142895 10 N s 253 -0.142777 10 N s 280 0.134244 11 O s 307 0.132387 12 O s 10 -0.130480 1 O s 200 0.128831 8 O px 169 -0.127306 7 C px Vector 28 Occ=2.000000D+00 E=-4.568049D-01 MO Center= 2.9D-01, 7.1D-01, 4.0D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.201054 12 O s 303 0.169994 12 O s 249 -0.165175 10 N s 280 0.152505 11 O s 253 -0.142912 10 N s 276 0.129019 11 O s 334 0.119472 13 C s 196 -0.118478 8 O px 87 -0.117834 4 C s 91 -0.117475 4 C s Vector 29 Occ=2.000000D+00 E=-4.347601D-01 MO Center= -6.5D-01, -1.4D+00, -4.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.346329 6 C s 95 0.337582 4 C s 64 -0.236504 3 O s 10 -0.212979 1 O s 60 -0.199622 3 O s 6 -0.177108 1 O s 33 0.174038 2 N s 37 0.156574 2 N s 61 0.144608 3 O px 35 -0.130589 2 N py Vector 30 Occ=2.000000D+00 E=-4.142967D-01 MO Center= -3.1D-01, -1.3D-02, -1.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.127389 2 N pz 250 -0.121696 10 N px 340 0.112600 13 C py 252 0.109526 10 N pz 10 -0.108793 1 O s 280 -0.108069 11 O s 35 -0.102834 2 N py 333 0.099214 13 C pz 359 0.095500 14 O py 276 -0.093201 11 O s Vector 31 Occ=2.000000D+00 E=-4.040021D-01 MO Center= 4.2D-02, 7.3D-01, 4.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 0.203812 10 N pz 95 -0.162911 4 C s 307 -0.162541 12 O s 149 0.132201 6 C s 303 -0.132797 12 O s 169 -0.129850 7 C px 248 0.129369 10 N pz 305 -0.123296 12 O py 10 0.118438 1 O s 256 0.114439 10 N pz Vector 32 Occ=2.000000D+00 E=-4.025206D-01 MO Center= -5.8D-01, -1.2D-01, 5.9D-03, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.214519 2 N pz 251 0.160645 10 N py 252 -0.148295 10 N pz 32 0.135883 2 N pz 40 0.130755 2 N pz 63 0.114554 3 O pz 306 -0.115060 12 O pz 9 0.106464 1 O pz 247 0.102148 10 N py 256 -0.101121 10 N pz Vector 33 Occ=2.000000D+00 E=-3.939277D-01 MO Center= -3.3D-01, -1.6D-01, -8.2D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.181209 11 O s 250 0.165774 10 N px 95 0.144681 4 C s 149 -0.143088 6 C s 276 0.138977 11 O s 87 0.134400 4 C s 34 -0.116146 2 N px 380 -0.113454 15 H s 64 -0.111248 3 O s 332 -0.110113 13 C py Vector 34 Occ=2.000000D+00 E=-3.833842D-01 MO Center= -6.9D-01, -3.3D-01, -2.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.259594 6 C s 95 0.253089 4 C s 10 -0.190474 1 O s 280 0.172174 11 O s 307 -0.164007 12 O s 64 0.153481 3 O s 6 -0.143967 1 O s 231 0.134685 9 C px 8 0.132788 1 O py 61 -0.126825 3 O px Vector 35 Occ=2.000000D+00 E=-3.776774D-01 MO Center= -7.6D-01, 3.8D-01, -3.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.182409 12 O s 36 0.163909 2 N pz 359 -0.136840 14 O py 358 0.131127 14 O px 361 0.130467 14 O s 306 0.128774 12 O pz 251 -0.125893 10 N py 303 0.125864 12 O s 420 -0.123595 19 H s 333 -0.117202 13 C pz Vector 36 Occ=2.000000D+00 E=-3.659146D-01 MO Center= 3.2D-01, -1.2D+00, -1.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.200106 3 O s 149 0.194376 6 C s 95 -0.187848 4 C s 34 0.168393 2 N px 61 -0.167067 3 O px 199 0.155900 8 O s 116 0.147119 5 C py 197 0.137865 8 O py 60 0.137050 3 O s 380 -0.134029 15 H s Vector 37 Occ=2.000000D+00 E=-3.392609D-01 MO Center= 8.7D-01, 2.7D-03, 5.5D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 142 0.203980 6 C px 390 0.182889 16 H s 331 0.177048 13 C px 138 0.141084 6 C px 389 0.125687 16 H s 327 0.116381 13 C px 146 0.103066 6 C px 41 0.098518 2 N s 170 0.098166 7 C py 410 -0.097836 18 H s Vector 38 Occ=2.000000D+00 E=-3.251390D-01 MO Center= 1.1D+00, 6.5D-01, 4.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.195497 8 O pz 202 0.168859 8 O pz 95 -0.145913 4 C s 149 0.145739 6 C s 171 0.134597 7 C pz 194 0.130165 8 O pz 332 -0.122583 13 C py 197 -0.117677 8 O py 231 -0.099099 9 C px 116 -0.095277 5 C py Vector 39 Occ=2.000000D+00 E=-3.132647D-01 MO Center= 8.7D-01, 7.2D-01, 4.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.309507 4 C s 149 -0.309341 6 C s 198 -0.215130 8 O pz 202 -0.188128 8 O pz 332 -0.145548 13 C py 194 -0.143612 8 O pz 171 -0.135656 7 C pz 233 0.128094 9 C pz 196 0.124744 8 O px 231 0.101550 9 C px Vector 40 Occ=2.000000D+00 E=-2.936924D-01 MO Center= 1.3D+00, 2.7D-01, 3.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 197 0.233968 8 O py 201 0.180992 8 O py 193 0.158297 8 O py 199 0.157550 8 O s 115 -0.149986 5 C px 88 0.115991 4 C px 143 0.114525 6 C py 111 -0.104889 5 C px 142 0.105059 6 C px 390 0.104620 16 H s Vector 41 Occ=2.000000D+00 E=-2.683514D-01 MO Center= 8.6D-01, 1.9D-01, -7.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.209823 6 C s 95 0.207699 4 C s 360 0.175687 14 O pz 197 -0.158595 8 O py 364 0.147607 14 O pz 170 0.139176 7 C py 199 -0.139316 8 O s 116 0.133096 5 C py 361 -0.132795 14 O s 201 -0.127661 8 O py Vector 42 Occ=2.000000D+00 E=-2.398422D-01 MO Center= -2.2D-01, -2.1D-03, -6.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.214013 4 C s 361 -0.210857 14 O s 149 -0.198239 6 C s 359 0.163127 14 O py 360 0.152455 14 O pz 357 -0.139284 14 O s 363 0.133641 14 O py 364 0.131532 14 O pz 420 0.127929 19 H s 355 0.112340 14 O py Vector 43 Occ=2.000000D+00 E=-2.152193D-01 MO Center= 1.0D+00, -5.0D-01, 5.7D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.211492 5 C pz 144 0.174392 6 C pz 198 -0.161708 8 O pz 121 0.154084 5 C pz 202 -0.148785 8 O pz 113 0.132420 5 C pz 148 0.132406 6 C pz 90 0.121833 4 C pz 149 -0.112743 6 C s 360 0.111925 14 O pz Vector 44 Occ=2.000000D+00 E=-1.845190D-01 MO Center= -8.7D-01, 1.8D+00, 3.6D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 0.376059 10 N s 278 0.259154 11 O py 282 0.244813 11 O py 274 0.178031 11 O py 305 0.168421 12 O py 284 -0.156654 11 O s 304 -0.152663 12 O px 232 -0.149905 9 C py 308 -0.148239 12 O px 309 0.144595 12 O py Vector 45 Occ=2.000000D+00 E=-1.815485D-01 MO Center= -9.0D-01, -2.0D+00, -6.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.319268 2 N s 62 -0.224787 3 O py 66 -0.214258 3 O py 7 -0.167111 1 O px 8 -0.167900 1 O py 11 -0.166884 1 O px 58 -0.154477 3 O py 12 -0.140983 1 O py 9 -0.130441 1 O pz 97 0.121397 4 C py Vector 46 Occ=2.000000D+00 E=-1.771226D-01 MO Center= -9.4D-01, 1.2D+00, 3.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.283975 4 C s 149 -0.271790 6 C s 279 -0.212563 11 O pz 306 0.205721 12 O pz 283 -0.197629 11 O pz 310 0.182579 12 O pz 9 -0.155298 1 O pz 275 -0.143122 11 O pz 13 -0.142156 1 O pz 278 0.138021 11 O py Vector 47 Occ=2.000000D+00 E=-1.761312D-01 MO Center= -9.7D-01, -1.5D+00, -5.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.252595 3 O pz 67 0.229834 3 O pz 9 -0.227137 1 O pz 13 -0.208162 1 O pz 59 0.170112 3 O pz 5 -0.152490 1 O pz 279 0.146990 11 O pz 257 0.143896 10 N s 283 0.139205 11 O pz 41 -0.125036 2 N s Vector 48 Occ=2.000000D+00 E=-1.628258D-01 MO Center= -8.8D-01, -1.3D-01, -9.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 0.239366 14 O px 362 0.222286 14 O px 359 0.189275 14 O py 363 0.183151 14 O py 354 0.161838 14 O px 62 0.151093 3 O py 66 0.135306 3 O py 355 0.127789 14 O py 63 -0.110859 3 O pz 58 0.101841 3 O py Vector 49 Occ=2.000000D+00 E=-1.568520D-01 MO Center= -7.9D-01, 1.4D+00, 5.3D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 0.273489 12 O px 308 0.248087 12 O px 278 0.215313 11 O py 282 0.210355 11 O py 300 0.186548 12 O px 62 -0.166991 3 O py 66 -0.157333 3 O py 274 0.145459 11 O py 309 -0.135793 12 O py 305 -0.128296 12 O py Vector 50 Occ=2.000000D+00 E=-1.519297D-01 MO Center= -7.7D-01, -1.5D+00, -5.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.310691 6 C s 95 0.291439 4 C s 7 -0.260980 1 O px 62 0.243151 3 O py 11 -0.241669 1 O px 66 0.231088 3 O py 3 -0.178327 1 O px 58 0.165139 3 O py 304 0.143440 12 O px 308 0.134039 12 O px Vector 51 Occ=2.000000D+00 E=-1.368324D-01 MO Center= 4.6D-01, 3.7D-01, 1.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 0.205772 9 C pz 198 -0.159719 8 O pz 202 -0.154754 8 O pz 171 0.152258 7 C pz 90 -0.149053 4 C pz 229 0.140280 9 C pz 175 0.133613 7 C pz 221 0.129603 9 C pz 94 -0.119235 4 C pz 117 -0.119590 5 C pz Vector 52 Occ=2.000000D+00 E=-7.859543D-02 MO Center= 3.8D-01, -3.2D-01, 4.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 148 -0.212248 6 C pz 94 0.205793 4 C pz 90 0.202066 4 C pz 144 -0.202254 6 C pz 225 0.162975 9 C pz 229 0.154007 9 C pz 95 0.132299 4 C s 140 -0.129378 6 C pz 152 -0.129108 6 C pz 86 0.128071 4 C pz Vector 53 Occ=0.000000D+00 E= 4.651219D-02 MO Center= 4.3D-02, -1.7D-01, 1.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.262174 5 C pz 175 -0.209601 7 C pz 40 -0.201523 2 N pz 121 0.198580 5 C pz 341 0.183587 13 C pz 36 -0.180080 2 N pz 98 -0.172616 4 C pz 117 0.170066 5 C pz 171 -0.170076 7 C pz 260 0.168225 10 N pz Vector 54 Occ=0.000000D+00 E= 8.070236D-02 MO Center= 4.3D+00, 4.4D-01, 1.3D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 3.955265 16 H s 150 -3.410648 6 C px 95 -3.045726 4 C s 231 -1.636266 9 C px 402 1.307644 17 H s 149 1.173842 6 C s 96 -1.089165 4 C px 176 -0.965237 7 C s 230 -0.937563 9 C s 257 -0.928013 10 N s Vector 55 Occ=0.000000D+00 E= 9.073621D-02 MO Center= -2.7D-01, -1.2D-01, -1.1D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.282681 6 C s 95 -1.023623 4 C s 340 -0.731021 13 C py 422 0.474338 19 H s 412 -0.464912 18 H s 392 -0.460015 16 H s 152 0.444469 6 C pz 233 -0.433662 9 C pz 177 -0.422442 7 C px 178 0.297601 7 C py Vector 56 Occ=0.000000D+00 E= 1.101173D-01 MO Center= 3.6D+00, -1.4D+00, 6.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 4.009854 15 H s 392 3.543651 16 H s 124 3.095133 5 C py 402 -2.494807 17 H s 150 -2.436525 6 C px 149 -2.422583 6 C s 177 2.279660 7 C px 122 -1.616064 5 C s 340 1.513507 13 C py 178 1.314829 7 C py Vector 57 Occ=0.000000D+00 E= 1.259116D-01 MO Center= -1.6D+00, 6.8D-01, -6.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 3.984683 18 H s 95 -3.444752 4 C s 392 -2.970771 16 H s 339 2.946682 13 C px 149 2.528616 6 C s 422 2.053313 19 H s 340 -2.029321 13 C py 150 1.971284 6 C px 338 -1.969832 13 C s 382 1.491480 15 H s Vector 58 Occ=0.000000D+00 E= 1.385020D-01 MO Center= 1.3D+00, -4.3D-01, -2.3D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 6.456838 16 H s 382 -5.663773 15 H s 124 -4.168167 5 C py 150 -3.939650 6 C px 149 -3.004535 6 C s 123 2.385596 5 C px 422 2.184984 19 H s 402 -1.944737 17 H s 340 -1.932393 13 C py 412 -1.791367 18 H s Vector 59 Occ=0.000000D+00 E= 1.454062D-01 MO Center= 3.2D-01, -7.7D-01, 6.3D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 5.458518 15 H s 412 -5.097101 18 H s 392 -4.740132 16 H s 339 -3.933940 13 C px 124 3.624796 5 C py 150 3.193349 6 C px 341 2.130005 13 C pz 123 -2.094395 5 C px 402 2.035655 17 H s 177 -2.006342 7 C px Vector 60 Occ=0.000000D+00 E= 1.671738D-01 MO Center= 1.1D-01, 6.1D-01, 6.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.061373 10 N s 231 5.908004 9 C px 150 5.045171 6 C px 392 -4.031860 16 H s 412 3.426123 18 H s 149 -3.363130 6 C s 177 -3.145061 7 C px 338 -3.151498 13 C s 41 3.017190 2 N s 402 2.751266 17 H s Vector 61 Occ=0.000000D+00 E= 1.710709D-01 MO Center= 8.1D-01, -4.6D-01, -3.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.053316 2 N s 97 2.325584 4 C py 95 -1.482266 4 C s 98 -1.461975 4 C pz 125 1.308210 5 C pz 177 -1.285686 7 C px 96 1.246303 4 C px 382 1.183754 15 H s 341 1.166334 13 C pz 402 1.066591 17 H s Vector 62 Occ=0.000000D+00 E= 1.751410D-01 MO Center= 9.8D-01, -1.5D-01, -5.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.104851 2 N s 97 3.014929 4 C py 340 -2.809582 13 C py 232 2.795305 9 C py 95 -1.661968 4 C s 422 1.452827 19 H s 14 -1.397964 1 O s 42 1.384899 2 N px 341 1.324837 13 C pz 177 -1.307120 7 C px Vector 63 Occ=0.000000D+00 E= 1.800017D-01 MO Center= 6.9D-01, 1.7D-01, 4.8D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.631837 6 C s 232 -4.948925 9 C py 95 -4.257409 4 C s 41 -3.956756 2 N s 97 -3.823486 4 C py 257 2.599595 10 N s 233 -2.430818 9 C pz 178 2.350263 7 C py 338 1.932955 13 C s 231 -1.866050 9 C px Vector 64 Occ=0.000000D+00 E= 1.839618D-01 MO Center= 3.1D+00, 4.3D-02, 7.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.181527 4 C s 149 -18.132103 6 C s 150 10.893990 6 C px 392 -8.121809 16 H s 231 8.026612 9 C px 97 7.909666 4 C py 96 5.816364 4 C px 177 5.204228 7 C px 41 5.111146 2 N s 340 4.802637 13 C py Vector 65 Occ=0.000000D+00 E= 2.002956D-01 MO Center= 1.1D+00, -9.1D-01, -7.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 1.972794 6 C px 392 -1.859401 16 H s 177 -1.673886 7 C px 125 -1.615311 5 C pz 149 1.550224 6 C s 341 1.452998 13 C pz 41 -1.438079 2 N s 152 1.257195 6 C pz 230 1.064050 9 C s 412 -1.061528 18 H s Vector 66 Occ=0.000000D+00 E= 2.063231D-01 MO Center= 6.3D-01, -1.6D-01, 1.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 5.713757 9 C py 95 5.604840 4 C s 257 -5.298590 10 N s 149 -4.677475 6 C s 178 -3.667361 7 C py 341 2.415257 13 C pz 179 -2.329289 7 C pz 412 -2.145663 18 H s 14 -1.668878 1 O s 203 1.666615 8 O s Vector 67 Occ=0.000000D+00 E= 2.107076D-01 MO Center= 2.1D+00, -1.1D+00, 2.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.938757 6 C s 392 -6.114712 16 H s 150 6.083705 6 C px 177 -5.258532 7 C px 382 -4.989730 15 H s 124 -4.334711 5 C py 340 -3.837487 13 C py 122 2.620946 5 C s 95 -2.419042 4 C s 338 2.429078 13 C s Vector 68 Occ=0.000000D+00 E= 2.132378D-01 MO Center= 8.5D-01, 1.2D+00, 3.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.085710 6 C s 95 -4.296675 4 C s 231 -3.197718 9 C px 177 -2.864307 7 C px 179 2.861027 7 C pz 233 -2.355100 9 C pz 311 -2.061033 12 O s 338 2.041692 13 C s 259 1.786012 10 N py 123 -1.611122 5 C px Vector 69 Occ=0.000000D+00 E= 2.181944D-01 MO Center= 7.3D-01, -1.0D-01, 4.7D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.196748 4 C s 149 -18.135567 6 C s 178 -9.942795 7 C py 340 6.065956 13 C py 257 -5.868553 10 N s 41 -5.837387 2 N s 232 4.795436 9 C py 230 4.749087 9 C s 123 4.234225 5 C px 150 4.219342 6 C px Vector 70 Occ=0.000000D+00 E= 2.320631D-01 MO Center= -1.0D+00, 5.0D-01, -1.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.274922 4 C s 339 -7.349369 13 C px 340 6.063981 13 C py 149 -5.319430 6 C s 412 -4.842166 18 H s 233 -3.696041 9 C pz 341 3.140940 13 C pz 231 2.506861 9 C px 422 -2.236178 19 H s 230 2.040044 9 C s Vector 71 Occ=0.000000D+00 E= 2.327745D-01 MO Center= 6.8D-01, -4.6D-01, -1.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -6.075674 6 C s 95 5.786486 4 C s 179 -4.510291 7 C pz 178 -4.401265 7 C py 233 4.375124 9 C pz 232 4.143265 9 C py 257 -4.081896 10 N s 123 2.893057 5 C px 97 2.844169 4 C py 41 -2.409939 2 N s Vector 72 Occ=0.000000D+00 E= 2.420803D-01 MO Center= -4.5D-01, 4.5D-01, -8.3D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 -7.031514 13 C px 257 6.885302 10 N s 412 -6.893109 18 H s 232 -4.410396 9 C py 233 3.696717 9 C pz 179 -3.160792 7 C pz 149 2.762900 6 C s 178 2.430683 7 C py 284 -2.420387 11 O s 95 -1.897862 4 C s Vector 73 Occ=0.000000D+00 E= 2.433755D-01 MO Center= -3.0D-01, -9.4D-02, 1.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 12.184040 10 N s 232 -9.412304 9 C py 97 -7.766947 4 C py 95 -6.288499 4 C s 41 -5.925661 2 N s 178 5.674164 7 C py 123 -5.520619 5 C px 149 5.523497 6 C s 124 5.254627 5 C py 412 4.512111 18 H s Vector 74 Occ=0.000000D+00 E= 2.494433D-01 MO Center= 1.4D+00, -7.7D-01, 1.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -39.313012 6 C s 95 37.876638 4 C s 177 13.228301 7 C px 178 -10.676751 7 C py 123 10.288098 5 C px 231 10.052218 9 C px 340 8.600253 13 C py 41 -6.220936 2 N s 257 5.671326 10 N s 341 5.468442 13 C pz Vector 75 Occ=0.000000D+00 E= 2.527479D-01 MO Center= 8.8D-01, -7.8D-01, 1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -10.162641 4 C s 41 9.241571 2 N s 124 -9.050422 5 C py 149 7.259406 6 C s 382 -6.840624 15 H s 340 -6.704244 13 C py 151 5.534849 6 C py 150 -4.856719 6 C px 392 3.964518 16 H s 97 3.725384 4 C py Vector 76 Occ=0.000000D+00 E= 2.586034D-01 MO Center= -7.6D-02, -4.3D-02, 1.8D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -19.085152 6 C s 95 18.592276 4 C s 340 6.860684 13 C py 231 6.461670 9 C px 311 5.017761 12 O s 341 4.862638 13 C pz 177 4.656004 7 C px 233 4.283717 9 C pz 98 -4.102783 4 C pz 257 -3.874122 10 N s Vector 77 Occ=0.000000D+00 E= 2.666212D-01 MO Center= 3.8D-01, -6.1D-01, -2.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.362056 4 C s 149 -14.078996 6 C s 232 10.995591 9 C py 231 10.216151 9 C px 150 9.309739 6 C px 178 -9.023671 7 C py 392 -7.626555 16 H s 233 7.049070 9 C pz 382 6.436707 15 H s 339 -5.842147 13 C px Vector 78 Occ=0.000000D+00 E= 2.683941D-01 MO Center= -5.8D-01, -3.9D-01, -3.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -20.318553 6 C s 95 19.431356 4 C s 340 9.348406 13 C py 233 7.929745 9 C pz 341 -7.571918 13 C pz 98 6.802117 4 C pz 177 6.811813 7 C px 41 5.069618 2 N s 124 4.959984 5 C py 178 -4.762100 7 C py Vector 79 Occ=0.000000D+00 E= 2.703675D-01 MO Center= 1.6D+00, -1.0D+00, -3.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.584841 4 C s 149 -10.523704 6 C s 125 7.562760 5 C pz 98 -6.863581 4 C pz 341 5.628832 13 C pz 152 -5.468009 6 C pz 178 -5.328085 7 C py 179 5.325855 7 C pz 232 5.287819 9 C py 150 4.636649 6 C px Vector 80 Occ=0.000000D+00 E= 2.819312D-01 MO Center= 5.8D-01, -1.5D-01, 3.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -10.895513 6 C s 95 10.685352 4 C s 177 10.688849 7 C px 123 6.591861 5 C px 150 -6.560896 6 C px 96 -5.901068 4 C px 124 4.520709 5 C py 258 4.124041 10 N px 231 -3.530487 9 C px 42 3.444344 2 N px Vector 81 Occ=0.000000D+00 E= 2.889304D-01 MO Center= 1.1D+00, -2.5D-02, 5.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.502748 6 C s 177 -6.937529 7 C px 95 -6.763630 4 C s 392 -6.609806 16 H s 150 6.432292 6 C px 41 6.321356 2 N s 14 -3.911146 1 O s 284 3.547049 11 O s 203 3.312770 8 O s 311 -3.242147 12 O s Vector 82 Occ=0.000000D+00 E= 3.020617D-01 MO Center= -1.1D+00, -2.3D-01, -3.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.770228 4 C s 340 13.750921 13 C py 149 -12.823744 6 C s 42 -10.077035 2 N px 257 -9.919692 10 N s 68 -8.970378 3 O s 284 8.096917 11 O s 96 6.542901 4 C px 258 6.436422 10 N px 341 6.392874 13 C pz Vector 83 Occ=0.000000D+00 E= 3.059783D-01 MO Center= -4.2D-01, -5.8D-03, 2.8D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -75.085988 6 C s 95 73.488913 4 C s 178 -25.054318 7 C py 231 23.446680 9 C px 177 18.042571 7 C px 232 16.962441 9 C py 340 15.303798 13 C py 123 14.159521 5 C px 233 12.424219 9 C pz 230 9.823305 9 C s Vector 84 Occ=0.000000D+00 E= 3.173501D-01 MO Center= 6.1D-01, 3.0D-01, 2.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.390796 10 N s 232 -8.134366 9 C py 311 -5.753156 12 O s 233 -3.680672 9 C pz 124 -3.566827 5 C py 150 3.249202 6 C px 341 3.035579 13 C pz 259 3.010573 10 N py 392 -2.682260 16 H s 260 2.621941 10 N pz Vector 85 Occ=0.000000D+00 E= 3.226023D-01 MO Center= 2.4D-01, -1.5D-01, -3.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 23.165348 6 C s 95 -17.489561 4 C s 231 -12.869298 9 C px 41 -11.550114 2 N s 97 -9.459318 4 C py 257 -8.761335 10 N s 96 -6.826319 4 C px 150 -5.495990 6 C px 340 -4.144124 13 C py 338 4.041196 13 C s Vector 86 Occ=0.000000D+00 E= 3.280889D-01 MO Center= 2.5D-01, -8.8D-01, 3.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 12.713709 2 N s 97 12.489522 4 C py 232 8.952728 9 C py 340 -7.535291 13 C py 257 -7.081348 10 N s 14 -6.382923 1 O s 43 -5.152238 2 N py 124 -5.166764 5 C py 231 -4.063059 9 C px 98 3.427001 4 C pz Vector 87 Occ=0.000000D+00 E= 3.297034D-01 MO Center= -5.6D-02, -3.6D-01, 4.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.963007 4 C s 149 -12.215009 6 C s 41 -8.383895 2 N s 257 -7.067745 10 N s 150 5.955039 6 C px 340 5.643187 13 C py 178 -5.081718 7 C py 232 4.900648 9 C py 231 4.855424 9 C px 230 4.311755 9 C s Vector 88 Occ=0.000000D+00 E= 3.403121D-01 MO Center= 8.3D-02, 1.9D-01, -2.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.292991 4 C py 257 -13.346290 10 N s 232 12.655905 9 C py 41 12.499380 2 N s 149 -11.159151 6 C s 95 10.684043 4 C s 311 6.224326 12 O s 233 5.907895 9 C pz 96 5.040170 4 C px 340 -4.913560 13 C py Vector 89 Occ=0.000000D+00 E= 3.491776D-01 MO Center= -1.8D-01, -5.7D-01, -5.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 6.351274 6 C px 231 5.340778 9 C px 124 -4.212023 5 C py 257 3.417334 10 N s 392 -3.433271 16 H s 258 -3.373882 10 N px 149 -3.309511 6 C s 177 -3.154592 7 C px 95 3.095406 4 C s 284 -3.075261 11 O s Vector 90 Occ=0.000000D+00 E= 3.547263D-01 MO Center= -3.2D-01, -7.2D-02, -5.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.698008 10 N s 340 -4.730444 13 C py 95 -3.622970 4 C s 41 -3.187285 2 N s 149 3.176505 6 C s 98 -1.968837 4 C pz 232 -1.586643 9 C py 150 1.508953 6 C px 43 -1.460351 2 N py 124 -1.399115 5 C py Vector 91 Occ=0.000000D+00 E= 3.620035D-01 MO Center= 1.4D-01, 1.6D-01, -4.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 25.759775 4 C s 149 -23.258239 6 C s 340 10.804978 13 C py 150 10.561880 6 C px 97 7.685083 4 C py 96 7.518432 4 C px 231 7.483003 9 C px 42 -7.001631 2 N px 68 -5.780468 3 O s 178 -5.531549 7 C py Vector 92 Occ=0.000000D+00 E= 3.656184D-01 MO Center= -4.7D-01, 5.4D-02, -3.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 8.737358 9 C py 41 8.597065 2 N s 149 -7.616696 6 C s 95 7.524464 4 C s 98 6.800433 4 C pz 97 6.321895 4 C py 178 -5.403458 7 C py 257 -4.377709 10 N s 259 -4.314368 10 N py 150 3.526619 6 C px Vector 93 Occ=0.000000D+00 E= 3.727961D-01 MO Center= 8.3D-02, 8.2D-01, 5.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 14.545562 10 N s 232 -6.852317 9 C py 41 5.720865 2 N s 284 -5.573703 11 O s 231 5.217075 9 C px 178 4.707006 7 C py 179 3.876323 7 C pz 258 -3.559393 10 N px 233 -3.502729 9 C pz 230 -3.094990 9 C s Vector 94 Occ=0.000000D+00 E= 3.796396D-01 MO Center= 1.1D-01, 1.9D-01, -1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 26.155435 6 C s 95 -22.266456 4 C s 177 -12.552286 7 C px 340 -10.590340 13 C py 178 7.834684 7 C py 257 -7.533044 10 N s 123 -6.418619 5 C px 258 -4.909530 10 N px 311 4.592586 12 O s 231 -4.194230 9 C px Vector 95 Occ=0.000000D+00 E= 3.846347D-01 MO Center= 2.3D-01, 8.2D-01, 2.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.984407 4 C s 149 -10.400089 6 C s 340 5.885436 13 C py 177 4.617634 7 C px 41 -3.598337 2 N s 150 3.123428 6 C px 311 -3.127826 12 O s 260 2.701545 10 N pz 172 2.199870 7 C s 231 2.079661 9 C px Vector 96 Occ=0.000000D+00 E= 3.898131D-01 MO Center= 1.7D-01, 6.9D-01, 2.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.411628 4 C s 340 8.294445 13 C py 149 -6.172169 6 C s 177 5.302633 7 C px 232 -4.490767 9 C py 341 -3.852759 13 C pz 150 3.279167 6 C px 233 3.076935 9 C pz 339 2.834679 13 C px 392 -2.725365 16 H s Vector 97 Occ=0.000000D+00 E= 3.936486D-01 MO Center= 4.6D-01, -8.5D-02, 3.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.023783 4 C s 149 -6.549388 6 C s 340 6.000014 13 C py 41 4.229137 2 N s 124 4.213538 5 C py 178 -3.906821 7 C py 382 3.342953 15 H s 179 -3.152245 7 C pz 150 3.071389 6 C px 258 2.999198 10 N px Vector 98 Occ=0.000000D+00 E= 3.986412D-01 MO Center= 5.2D-01, -5.2D-01, 3.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.804602 6 C s 124 5.874865 5 C py 150 5.302934 6 C px 382 5.190931 15 H s 123 -4.946380 5 C px 392 -4.143589 16 H s 95 -3.810375 4 C s 177 -3.806050 7 C px 179 3.185507 7 C pz 381 2.812305 15 H s Vector 99 Occ=0.000000D+00 E= 4.047091D-01 MO Center= 2.4D-01, 2.2D-01, 3.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -15.235131 6 C s 95 13.850729 4 C s 257 10.839528 10 N s 97 6.857980 4 C py 177 6.826971 7 C px 98 5.252425 4 C pz 150 5.132641 6 C px 231 4.826288 9 C px 233 4.724756 9 C pz 43 -3.619199 2 N py Vector 100 Occ=0.000000D+00 E= 4.100113D-01 MO Center= 1.8D-01, -3.6D-01, 1.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.948989 4 C s 340 12.597797 13 C py 149 -12.110358 6 C s 124 7.098537 5 C py 177 7.032745 7 C px 151 -6.861011 6 C py 41 -6.062301 2 N s 232 -5.829529 9 C py 150 5.307209 6 C px 97 -4.628945 4 C py Vector 101 Occ=0.000000D+00 E= 4.146047D-01 MO Center= 3.1D-02, 6.7D-01, 1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -7.971093 6 C s 95 7.257854 4 C s 339 -6.002193 13 C px 150 -4.475469 6 C px 412 -3.514744 18 H s 260 -3.444222 10 N pz 340 3.289865 13 C py 392 3.201005 16 H s 311 3.160496 12 O s 177 2.808695 7 C px Vector 102 Occ=0.000000D+00 E= 4.185002D-01 MO Center= 4.7D-02, -8.1D-01, -1.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 11.182393 6 C px 231 11.074611 9 C px 149 -9.668622 6 C s 95 8.093814 4 C s 392 -6.523166 16 H s 257 6.439783 10 N s 124 5.489520 5 C py 338 -5.515028 13 C s 382 4.487144 15 H s 96 4.289207 4 C px Vector 103 Occ=0.000000D+00 E= 4.265367D-01 MO Center= -5.1D-02, -2.3D-02, 1.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 56.373693 4 C s 149 -51.962214 6 C s 178 -19.712221 7 C py 232 19.139645 9 C py 41 -18.141933 2 N s 177 14.325769 7 C px 231 13.509704 9 C px 230 9.658529 9 C s 97 8.696908 4 C py 341 7.386725 13 C pz Vector 104 Occ=0.000000D+00 E= 4.319513D-01 MO Center= -8.9D-02, -5.0D-01, -3.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 11.276424 2 N px 123 8.789756 5 C px 68 7.976355 3 O s 96 -7.651811 4 C px 149 -7.410914 6 C s 43 -7.133694 2 N py 14 -6.773703 1 O s 95 6.746934 4 C s 178 -6.357819 7 C py 232 6.006255 9 C py Vector 105 Occ=0.000000D+00 E= 4.338409D-01 MO Center= -1.9D-01, 1.0D+00, 3.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 30.790893 4 C s 149 -29.663628 6 C s 231 15.586617 9 C px 258 -10.287638 10 N px 233 10.162010 9 C pz 178 -9.959762 7 C py 150 9.343553 6 C px 260 -7.968082 10 N pz 232 7.597821 9 C py 311 7.604367 12 O s Vector 106 Occ=0.000000D+00 E= 4.409450D-01 MO Center= 2.0D-01, -7.7D-01, -1.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 33.613820 6 C s 95 -30.318788 4 C s 177 -13.867433 7 C px 123 -11.031738 5 C px 178 10.051195 7 C py 340 -8.073395 13 C py 233 -7.911934 9 C pz 150 7.498374 6 C px 231 -6.458097 9 C px 392 -6.174879 16 H s Vector 107 Occ=0.000000D+00 E= 4.449340D-01 MO Center= 5.5D-02, -5.0D-01, -3.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 7.098003 4 C pz 203 -6.716350 8 O s 177 6.399746 7 C px 44 -5.532769 2 N pz 150 -5.550384 6 C px 149 -4.784357 6 C s 259 -4.312688 10 N py 340 3.888477 13 C py 341 -3.855204 13 C pz 392 3.789921 16 H s Vector 108 Occ=0.000000D+00 E= 4.473381D-01 MO Center= 7.4D-02, -3.3D-01, 5.0D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.616316 4 C s 149 -6.432632 6 C s 177 4.817144 7 C px 232 4.291142 9 C py 124 3.787900 5 C py 382 3.555063 15 H s 179 3.399187 7 C pz 259 -3.174387 10 N py 341 2.755707 13 C pz 98 -2.653606 4 C pz Vector 109 Occ=0.000000D+00 E= 4.556963D-01 MO Center= -3.2D-01, 2.6D-01, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.327677 6 C s 95 -9.508731 4 C s 340 6.940324 13 C py 232 -6.647970 9 C py 97 -6.599640 4 C py 233 -6.573126 9 C pz 257 -5.001024 10 N s 231 -4.453585 9 C px 178 4.396643 7 C py 203 4.093759 8 O s Vector 110 Occ=0.000000D+00 E= 4.584356D-01 MO Center= 2.6D-01, -1.0D-01, 4.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 18.800923 6 C s 95 -14.584964 4 C s 124 -9.614956 5 C py 203 -8.635896 8 O s 233 -8.071081 9 C pz 340 -7.717302 13 C py 177 -6.746832 7 C px 178 6.186957 7 C py 382 -5.545686 15 H s 338 5.149229 13 C s Vector 111 Occ=0.000000D+00 E= 4.678898D-01 MO Center= -4.8D-01, 4.8D-01, -4.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 9.046390 13 C px 231 -8.196742 9 C px 179 5.869386 7 C pz 177 4.561879 7 C px 43 -4.373541 2 N py 68 4.154428 3 O s 258 4.116075 10 N px 259 -4.113316 10 N py 233 -4.051407 9 C pz 95 -3.946183 4 C s Vector 112 Occ=0.000000D+00 E= 4.739701D-01 MO Center= -1.2D-01, -4.1D-02, 1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.570075 4 C s 149 -11.353712 6 C s 258 -7.095596 10 N px 150 6.712316 6 C px 42 -6.571696 2 N px 96 6.136025 4 C px 231 6.111849 9 C px 151 -5.554676 6 C py 284 -5.418509 11 O s 98 5.306644 4 C pz Vector 113 Occ=0.000000D+00 E= 4.797237D-01 MO Center= -3.4D-01, 4.2D-01, 3.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 -9.133974 9 C py 95 8.544859 4 C s 259 8.080114 10 N py 149 -7.395232 6 C s 340 7.177385 13 C py 177 5.387558 7 C px 311 -4.122783 12 O s 338 4.024556 13 C s 43 -3.826779 2 N py 339 3.619105 13 C px Vector 114 Occ=0.000000D+00 E= 4.845522D-01 MO Center= -7.0D-01, -9.1D-03, -3.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -58.544720 6 C s 95 56.384109 4 C s 231 26.403970 9 C px 340 17.144271 13 C py 178 -17.035830 7 C py 150 11.563618 6 C px 232 10.272536 9 C py 177 9.854656 7 C px 338 -8.676894 13 C s 96 7.788793 4 C px Vector 115 Occ=0.000000D+00 E= 4.861740D-01 MO Center= 5.4D-01, 1.3D+00, 5.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 178 10.285403 7 C py 95 -8.340104 4 C s 203 -7.036785 8 O s 149 6.852625 6 C s 232 -6.417710 9 C py 123 -4.457285 5 C px 124 4.461912 5 C py 230 -3.841492 9 C s 257 3.666705 10 N s 382 3.218031 15 H s Vector 116 Occ=0.000000D+00 E= 4.950966D-01 MO Center= -1.5D-01, -1.5D-01, -3.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.388560 6 C s 95 -7.902159 4 C s 203 6.534819 8 O s 42 -4.471113 2 N px 177 -4.339891 7 C px 124 -4.296441 5 C py 340 -3.991386 13 C py 341 -3.953155 13 C pz 401 -3.954697 17 H s 231 -3.727340 9 C px Vector 117 Occ=0.000000D+00 E= 5.067960D-01 MO Center= -2.6D-01, -4.4D-01, -5.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.766818 2 N py 340 6.533621 13 C py 14 6.294734 1 O s 421 -5.412029 19 H s 97 -4.632121 4 C py 260 4.634140 10 N pz 95 4.118291 4 C s 41 -3.968347 2 N s 232 -3.680499 9 C py 365 3.595173 14 O s Vector 118 Occ=0.000000D+00 E= 5.113362D-01 MO Center= -4.0D-01, -6.1D-01, -6.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 28.130484 4 C s 149 -27.921661 6 C s 177 11.477756 7 C px 232 10.967311 9 C py 97 10.555694 4 C py 43 -7.941308 2 N py 178 -7.333573 7 C py 233 6.444784 9 C pz 14 -5.388039 1 O s 123 5.264176 5 C px Vector 119 Occ=0.000000D+00 E= 5.181349D-01 MO Center= 1.5D-01, 2.1D-02, -4.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 9.831077 13 C py 97 -6.821513 4 C py 203 -6.292372 8 O s 95 6.017058 4 C s 41 -5.822981 2 N s 96 -5.721213 4 C px 68 5.449585 3 O s 42 5.275350 2 N px 177 5.184129 7 C px 124 5.116640 5 C py Vector 120 Occ=0.000000D+00 E= 5.341906D-01 MO Center= 2.9D-01, 1.3D+00, 7.1D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 28.099342 4 C s 149 -23.819966 6 C s 257 -17.382454 10 N s 232 16.003428 9 C py 178 -11.198568 7 C py 259 -8.998681 10 N py 233 8.409535 9 C pz 311 8.343406 12 O s 150 6.601993 6 C px 230 6.416778 9 C s Vector 121 Occ=0.000000D+00 E= 5.432119D-01 MO Center= 1.1D-01, 4.7D-02, 2.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 19.353033 4 C s 149 -18.908061 6 C s 257 -10.693841 10 N s 340 8.522626 13 C py 41 8.356497 2 N s 178 -6.316181 7 C py 284 6.321596 11 O s 177 5.847369 7 C px 232 5.784564 9 C py 68 -5.749470 3 O s Vector 122 Occ=0.000000D+00 E= 5.464800D-01 MO Center= -2.1D-01, -6.7D-01, -7.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -40.048519 6 C s 95 39.529467 4 C s 231 12.378240 9 C px 178 -12.001150 7 C py 177 11.553429 7 C px 232 11.418788 9 C py 341 8.498619 13 C pz 233 7.626540 9 C pz 365 7.629464 14 O s 340 6.660161 13 C py Vector 123 Occ=0.000000D+00 E= 5.546782D-01 MO Center= -7.2D-01, -3.5D-01, -2.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 22.248289 2 N s 14 -9.363172 1 O s 68 -8.553885 3 O s 257 7.914646 10 N s 95 -7.680831 4 C s 284 -6.236963 11 O s 149 5.723586 6 C s 311 -4.257925 12 O s 341 -3.858644 13 C pz 96 3.769800 4 C px Vector 124 Occ=0.000000D+00 E= 5.582297D-01 MO Center= -1.1D+00, -1.1D-01, -4.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 17.239963 10 N s 41 13.876364 2 N s 232 -10.534935 9 C py 95 -7.760245 4 C s 178 7.594497 7 C py 284 -7.034843 11 O s 97 6.858151 4 C py 339 6.639087 13 C px 68 -5.700336 3 O s 42 -4.948880 2 N px Vector 125 Occ=0.000000D+00 E= 5.733424D-01 MO Center= -3.9D-01, 1.1D+00, -6.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 15.522483 14 O s 149 -13.393860 6 C s 257 11.719115 10 N s 95 10.887163 4 C s 231 8.607026 9 C px 421 -8.201544 19 H s 258 -6.178214 10 N px 284 -5.995251 11 O s 340 -5.191424 13 C py 338 -4.751954 13 C s Vector 126 Occ=0.000000D+00 E= 5.809285D-01 MO Center= -3.7D-01, 3.5D-01, -3.0D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 28.202873 10 N s 41 -17.707221 2 N s 232 -13.297376 9 C py 284 -12.427733 11 O s 311 -10.853337 12 O s 14 10.131878 1 O s 97 -9.446704 4 C py 259 5.657223 10 N py 43 5.177132 2 N py 68 4.324003 3 O s Vector 127 Occ=0.000000D+00 E= 5.995887D-01 MO Center= 3.4D-01, -2.3D-01, 2.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -36.744808 6 C s 95 35.711226 4 C s 41 -16.899416 2 N s 178 -12.385977 7 C py 232 11.520131 9 C py 231 10.908457 9 C px 68 8.594936 3 O s 177 8.092878 7 C px 311 7.785721 12 O s 233 6.152137 9 C pz Vector 128 Occ=0.000000D+00 E= 6.221177D-01 MO Center= 1.1D+00, -2.6D-01, 1.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 12.361650 6 C s 95 -10.788251 4 C s 284 6.576567 11 O s 68 -5.609839 3 O s 232 -5.459612 9 C py 14 5.220340 1 O s 311 -4.930638 12 O s 43 4.904133 2 N py 97 -4.631662 4 C py 42 -4.484880 2 N px Vector 129 Occ=0.000000D+00 E= 6.377540D-01 MO Center= 5.0D-01, -2.4D-01, 3.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -12.694699 12 O s 68 12.231471 3 O s 149 -12.060622 6 C s 42 9.879822 2 N px 257 9.433107 10 N s 95 9.203131 4 C s 177 7.941695 7 C px 258 7.784393 10 N px 14 -7.479201 1 O s 150 -6.207789 6 C px Vector 130 Occ=0.000000D+00 E= 6.443422D-01 MO Center= 7.3D-01, 7.6D-01, 4.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 15.395452 12 O s 284 -11.739514 11 O s 258 -9.259631 10 N px 260 -7.977452 10 N pz 340 -7.336399 13 C py 97 6.896484 4 C py 41 6.354363 2 N s 259 -5.991450 10 N py 232 5.438279 9 C py 68 -4.714756 3 O s Vector 131 Occ=0.000000D+00 E= 6.481082D-01 MO Center= 5.8D-01, -8.6D-01, 2.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.431677 3 O s 150 9.758210 6 C px 42 7.865480 2 N px 14 -7.138158 1 O s 43 -6.517838 2 N py 392 -6.476989 16 H s 41 -5.797888 2 N s 95 5.730119 4 C s 118 5.522242 5 C s 145 -5.547767 6 C s Vector 132 Occ=0.000000D+00 E= 6.635689D-01 MO Center= 5.8D-01, 2.1D-01, -2.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 6.505446 13 C py 257 5.476752 10 N s 95 5.348495 4 C s 149 -5.133819 6 C s 150 4.984878 6 C px 68 -4.642789 3 O s 42 -4.467764 2 N px 41 4.113595 2 N s 311 -4.026896 12 O s 96 3.252564 4 C px Vector 133 Occ=0.000000D+00 E= 6.754155D-01 MO Center= 5.7D-01, -1.3D-01, 8.9D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 7.860295 11 O s 340 -7.421696 13 C py 257 -6.316848 10 N s 14 -5.777067 1 O s 97 5.131091 4 C py 43 -4.889753 2 N py 232 4.674607 9 C py 68 4.511714 3 O s 149 4.446870 6 C s 42 4.254631 2 N px Vector 134 Occ=0.000000D+00 E= 6.820476D-01 MO Center= 2.2D-02, 3.2D-01, 4.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 25.682429 4 C s 149 -25.680889 6 C s 311 -13.754705 12 O s 284 13.324148 11 O s 68 -11.708812 3 O s 14 11.573852 1 O s 340 11.551861 13 C py 42 -9.987550 2 N px 178 -9.981761 7 C py 258 9.683266 10 N px Vector 135 Occ=0.000000D+00 E= 6.870752D-01 MO Center= 4.7D-01, -9.8D-01, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 15.817222 1 O s 149 14.829112 6 C s 95 -13.394522 4 C s 68 -12.090530 3 O s 42 -10.357113 2 N px 43 9.429708 2 N py 178 6.561833 7 C py 232 -6.493445 9 C py 123 -6.356959 5 C px 97 -5.919557 4 C py Vector 136 Occ=0.000000D+00 E= 6.963696D-01 MO Center= 2.6D-01, -5.8D-01, -1.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -17.124410 6 C s 95 16.173288 4 C s 97 7.890944 4 C py 14 -7.642716 1 O s 41 5.714453 2 N s 421 -5.518688 19 H s 232 5.473853 9 C py 178 -5.008184 7 C py 123 4.732002 5 C px 231 4.459374 9 C px Vector 137 Occ=0.000000D+00 E= 7.002118D-01 MO Center= 1.1D+00, -5.5D-01, 1.5D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.818160 2 N s 149 -7.847028 6 C s 95 7.549675 4 C s 232 6.120419 9 C py 97 5.692971 4 C py 257 -4.771575 10 N s 311 4.184793 12 O s 98 4.044161 4 C pz 14 -3.687431 1 O s 233 3.438741 9 C pz Vector 138 Occ=0.000000D+00 E= 7.109017D-01 MO Center= 4.0D-01, 5.4D-01, 3.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.151827 6 C s 95 -9.013682 4 C s 41 -7.942299 2 N s 257 -5.339210 10 N s 177 -4.715417 7 C px 97 -4.655532 4 C py 336 -3.957686 13 C py 68 3.333303 3 O s 284 3.347070 11 O s 340 -3.160392 13 C py Vector 139 Occ=0.000000D+00 E= 7.202933D-01 MO Center= 4.4D-01, -5.9D-01, 1.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 -6.881582 13 C py 41 6.691069 2 N s 95 -6.190792 4 C s 14 -5.637011 1 O s 311 4.834565 12 O s 43 -4.610938 2 N py 258 -4.491263 10 N px 97 4.324566 4 C py 177 -4.045341 7 C px 149 3.569291 6 C s Vector 140 Occ=0.000000D+00 E= 7.239914D-01 MO Center= 1.0D+00, 3.5D-01, 4.0D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 231 6.063458 9 C px 118 -5.384039 5 C s 177 -3.951299 7 C px 258 -3.691560 10 N px 150 3.571256 6 C px 145 3.511899 6 C s 120 -3.010302 5 C py 147 -3.022748 6 C py 96 2.955088 4 C px 257 2.928672 10 N s Vector 141 Occ=0.000000D+00 E= 7.471511D-01 MO Center= 1.9D-01, -1.4D-01, 1.9D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.543124 4 C s 149 -18.620063 6 C s 340 9.146703 13 C py 257 -8.905381 10 N s 177 7.836324 7 C px 284 5.728822 11 O s 178 -5.532695 7 C py 232 4.555837 9 C py 41 -4.317161 2 N s 258 4.173932 10 N px Vector 142 Occ=0.000000D+00 E= 7.529358D-01 MO Center= 1.0D+00, -3.6D-01, 1.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.240510 4 C s 14 5.685593 1 O s 149 -5.441467 6 C s 42 -4.201411 2 N px 172 -4.122671 7 C s 124 4.091808 5 C py 43 3.628961 2 N py 91 3.607695 4 C s 147 3.433403 6 C py 68 -3.382887 3 O s Vector 143 Occ=0.000000D+00 E= 7.597125D-01 MO Center= 1.1D-02, -3.7D-02, -1.2D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.071058 4 C s 149 -12.955106 6 C s 340 9.282119 13 C py 68 -5.895479 3 O s 14 4.999178 1 O s 42 -4.909975 2 N px 177 3.945163 7 C px 231 3.955667 9 C px 150 3.385532 6 C px 339 -3.281870 13 C px Vector 144 Occ=0.000000D+00 E= 7.775068D-01 MO Center= 9.4D-02, -8.9D-02, -2.7D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.886251 4 C s 149 -14.592401 6 C s 284 8.238251 11 O s 177 8.089034 7 C px 41 -7.395565 2 N s 311 -6.737092 12 O s 340 6.638488 13 C py 258 6.188615 10 N px 260 5.322057 10 N pz 150 -4.814086 6 C px Vector 145 Occ=0.000000D+00 E= 7.898414D-01 MO Center= -3.0D-01, -2.1D-01, 1.6D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.004418 6 C s 95 -5.899715 4 C s 411 -5.859990 18 H s 97 4.812224 4 C py 233 -4.786025 9 C pz 177 -4.451101 7 C px 41 4.372844 2 N s 340 -4.130001 13 C py 339 -3.915754 13 C px 232 -3.847896 9 C py Vector 146 Occ=0.000000D+00 E= 7.980328D-01 MO Center= -9.8D-02, 1.7D-01, -1.5D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.839266 10 N s 233 4.270570 9 C pz 260 -4.026616 10 N pz 149 -4.006228 6 C s 259 -3.682386 10 N py 284 -3.386293 11 O s 228 -3.339417 9 C py 338 -3.337754 13 C s 341 -3.159071 13 C pz 172 -2.890202 7 C s Vector 147 Occ=0.000000D+00 E= 8.052067D-01 MO Center= 5.6D-01, -6.4D-01, 1.8D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.048938 10 N s 41 4.808387 2 N s 227 4.399052 9 C px 232 -3.341845 9 C py 411 -2.836159 18 H s 93 2.813911 4 C py 172 -2.701028 7 C s 341 2.663570 13 C pz 421 -2.596608 19 H s 173 2.557700 7 C px Vector 148 Occ=0.000000D+00 E= 8.103205D-01 MO Center= 8.9D-01, -7.9D-01, -5.5D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.181069 2 N s 97 6.678762 4 C py 124 -5.474952 5 C py 340 -5.050566 13 C py 381 -4.069342 15 H s 14 -3.751829 1 O s 123 3.634937 5 C px 150 -3.601868 6 C px 232 3.367224 9 C py 151 3.242368 6 C py Vector 149 Occ=0.000000D+00 E= 8.275530D-01 MO Center= 6.7D-01, -5.5D-01, 1.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.481638 10 N s 124 -5.844223 5 C py 381 -4.849905 15 H s 120 -4.240902 5 C py 365 -3.224567 14 O s 41 3.201434 2 N s 382 -3.210244 15 H s 123 3.092907 5 C px 226 3.013368 9 C s 232 -2.834461 9 C py Vector 150 Occ=0.000000D+00 E= 8.311632D-01 MO Center= -1.8D-01, -5.2D-02, -4.8D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.998937 13 C s 227 2.943085 9 C px 257 2.788515 10 N s 172 -2.449082 7 C s 411 -2.111847 18 H s 150 -1.982279 6 C px 253 1.843102 10 N s 120 -1.661508 5 C py 260 -1.646597 10 N pz 340 -1.571193 13 C py Vector 151 Occ=0.000000D+00 E= 8.454123D-01 MO Center= 8.8D-01, -4.1D-01, -4.5D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 9.940191 6 C px 95 8.792910 4 C s 149 -6.721051 6 C s 146 5.309095 6 C px 392 -5.248266 16 H s 123 -5.192075 5 C px 145 -5.137158 6 C s 42 -5.087427 2 N px 93 -4.738809 4 C py 391 -4.691588 16 H s Vector 152 Occ=0.000000D+00 E= 8.564488D-01 MO Center= 1.7D+00, 4.7D-01, 5.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 9.867289 6 C px 95 8.393441 4 C s 231 8.169378 9 C px 149 -6.714467 6 C s 145 4.490655 6 C s 392 -4.338081 16 H s 391 -4.170314 16 H s 258 -3.553704 10 N px 96 3.334705 4 C px 118 3.115981 5 C s Vector 153 Occ=0.000000D+00 E= 8.754196D-01 MO Center= 1.2D+00, 7.4D-01, 7.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.596831 10 N s 95 -4.249992 4 C s 150 -3.563767 6 C px 97 -3.061749 4 C py 149 3.071615 6 C s 124 2.985326 5 C py 259 -2.938140 10 N py 258 2.678702 10 N px 228 -2.553799 9 C py 253 2.494917 10 N s Vector 154 Occ=0.000000D+00 E= 8.856056D-01 MO Center= 6.0D-01, 1.5D-01, 5.6D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.494614 6 C s 41 5.203563 2 N s 227 -4.977024 9 C px 173 -4.421091 7 C px 365 -4.401640 14 O s 68 -3.108575 3 O s 229 -3.092144 9 C pz 95 2.808128 4 C s 336 -2.640731 13 C py 421 2.230295 19 H s Vector 155 Occ=0.000000D+00 E= 9.003740D-01 MO Center= 1.4D+00, -7.5D-01, 2.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.297999 6 C s 119 -5.470442 5 C px 147 -5.369126 6 C py 124 -4.009028 5 C py 92 -3.310251 4 C px 284 -3.251472 11 O s 118 -3.026655 5 C s 150 2.914702 6 C px 258 -2.914872 10 N px 336 2.780377 13 C py Vector 156 Occ=0.000000D+00 E= 9.070616D-01 MO Center= 9.4D-01, -3.4D-01, 7.3D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 12.089917 6 C s 95 -10.535388 4 C s 227 -8.303923 9 C px 118 7.513800 5 C s 257 -7.049218 10 N s 177 -6.581501 7 C px 173 -6.548728 7 C px 147 5.598477 6 C py 91 -5.176325 4 C s 203 4.945682 8 O s Vector 157 Occ=0.000000D+00 E= 9.287695D-01 MO Center= 7.9D-01, 7.3D-01, 4.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.836829 10 N s 226 -7.550913 9 C s 95 -7.111771 4 C s 232 -6.510799 9 C py 149 4.826099 6 C s 311 -4.423424 12 O s 233 -2.905142 9 C pz 97 -2.817756 4 C py 178 2.610398 7 C py 145 2.375869 6 C s Vector 158 Occ=0.000000D+00 E= 9.352253D-01 MO Center= 1.1D+00, -4.2D-01, 7.6D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -16.865989 6 C s 95 16.089924 4 C s 118 10.945596 5 C s 257 7.522776 10 N s 231 7.333878 9 C px 150 7.246296 6 C px 92 -6.514237 4 C px 172 -6.106777 7 C s 226 -5.355547 9 C s 334 -4.690768 13 C s Vector 159 Occ=0.000000D+00 E= 9.472377D-01 MO Center= -8.5D-02, -3.6D-01, -5.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.264385 4 C s 149 -13.963160 6 C s 41 -10.248210 2 N s 118 7.871032 5 C s 92 -7.488844 4 C px 91 6.015370 4 C s 336 5.339028 13 C py 145 -5.229639 6 C s 43 -4.793782 2 N py 178 -4.648974 7 C py Vector 160 Occ=0.000000D+00 E= 9.674473D-01 MO Center= 9.0D-01, 2.4D-01, 4.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.229468 4 C s 149 -7.364374 6 C s 91 6.476033 4 C s 172 6.150965 7 C s 41 -5.615372 2 N s 177 5.341123 7 C px 203 -5.072653 8 O s 228 -3.742452 9 C py 226 -3.277877 9 C s 119 2.883422 5 C px Vector 161 Occ=0.000000D+00 E= 9.738529D-01 MO Center= 3.4D-01, -1.2D+00, -2.8D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 9.800443 2 N s 91 -9.029858 4 C s 93 7.063839 4 C py 119 -5.101787 5 C px 334 -4.504146 13 C s 92 -4.171830 4 C px 97 4.157004 4 C py 118 3.913313 5 C s 258 -3.329389 10 N px 340 -3.218597 13 C py Vector 162 Occ=0.000000D+00 E= 9.837816D-01 MO Center= 4.0D-01, 7.3D-02, 1.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 12.632485 9 C s 95 8.141717 4 C s 149 -6.911816 6 C s 173 5.798124 7 C px 172 -5.729724 7 C s 91 5.243766 4 C s 232 4.652945 9 C py 257 -4.427293 10 N s 93 4.401741 4 C py 231 3.918447 9 C px Vector 163 Occ=0.000000D+00 E= 9.916757D-01 MO Center= 1.2D+00, 5.9D-02, 2.7D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 173 10.239719 7 C px 95 -9.125448 4 C s 149 7.684573 6 C s 91 -7.423240 4 C s 147 -7.334266 6 C py 203 -6.696037 8 O s 172 6.274967 7 C s 119 -5.997092 5 C px 145 -5.955997 6 C s 93 5.610841 4 C py Vector 164 Occ=0.000000D+00 E= 1.005834D+00 MO Center= 5.0D-02, 7.1D-01, 2.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.899735 6 C s 228 -7.686814 9 C py 118 -6.900961 5 C s 174 6.281810 7 C py 95 -4.877511 4 C s 334 -4.860156 13 C s 149 4.798080 6 C s 92 4.035188 4 C px 203 -3.342836 8 O s 229 -3.332837 9 C pz Vector 165 Occ=0.000000D+00 E= 1.013594D+00 MO Center= 8.1D-02, -2.3D-01, -3.0D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.604227 13 C s 118 -5.124658 5 C s 257 -4.707604 10 N s 232 4.557329 9 C py 92 4.481631 4 C px 93 -3.846352 4 C py 41 -3.490198 2 N s 336 -3.198003 13 C py 340 -3.129232 13 C py 339 -3.096301 13 C px Vector 166 Occ=0.000000D+00 E= 1.019018D+00 MO Center= -1.5D-01, -8.5D-01, -3.5D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -18.863635 6 C s 95 18.463579 4 C s 177 6.190125 7 C px 41 -5.668666 2 N s 178 -5.214650 7 C py 231 5.168762 9 C px 91 5.118542 4 C s 93 -4.146365 4 C py 118 3.887485 5 C s 123 3.897172 5 C px Vector 167 Occ=0.000000D+00 E= 1.027438D+00 MO Center= -6.8D-01, -1.2D-01, 7.3D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -15.755257 6 C s 95 14.891963 4 C s 231 6.170301 9 C px 232 5.139981 9 C py 178 -4.263324 7 C py 177 4.080117 7 C px 98 3.381047 4 C pz 97 3.337682 4 C py 150 3.132332 6 C px 259 -3.018285 10 N py Vector 168 Occ=0.000000D+00 E= 1.030133D+00 MO Center= 9.3D-02, 9.0D-01, 9.9D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 13.809804 6 C s 95 -11.236858 4 C s 257 -7.924536 10 N s 177 -6.556176 7 C px 203 5.420393 8 O s 174 -5.371425 7 C py 340 -4.699523 13 C py 226 4.460777 9 C s 231 -3.743655 9 C px 233 -3.540866 9 C pz Vector 169 Occ=0.000000D+00 E= 1.054321D+00 MO Center= 1.5D-01, 5.9D-01, 5.9D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.476112 7 C s 203 -7.118449 8 O s 174 5.949658 7 C py 227 -4.382256 9 C px 95 4.043840 4 C s 229 -2.860564 9 C pz 149 -2.478737 6 C s 175 2.473099 7 C pz 228 -2.360747 9 C py 199 -2.083906 8 O s Vector 170 Occ=0.000000D+00 E= 1.069620D+00 MO Center= -2.2D-01, -9.9D-01, -1.8D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.079804 2 N s 226 7.341770 9 C s 172 -5.856900 7 C s 95 -5.163991 4 C s 149 4.912066 6 C s 68 -4.236295 3 O s 173 3.373181 7 C px 340 3.262164 13 C py 145 2.984466 6 C s 284 2.738087 11 O s Vector 171 Occ=0.000000D+00 E= 1.090784D+00 MO Center= 2.3D-01, 8.9D-01, 3.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.377379 10 N s 226 6.244717 9 C s 95 -3.924477 4 C s 365 -3.683813 14 O s 334 -3.573968 13 C s 149 3.212319 6 C s 311 -3.046077 12 O s 228 -2.762552 9 C py 145 2.677554 6 C s 337 -2.646273 13 C pz Vector 172 Occ=0.000000D+00 E= 1.096046D+00 MO Center= 5.2D-01, -4.7D-01, -2.0D-03, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.273006 4 C s 149 -11.436955 6 C s 91 -8.582288 4 C s 334 7.945535 13 C s 41 -7.514726 2 N s 178 -5.324061 7 C py 231 4.117774 9 C px 93 -4.051102 4 C py 120 4.034025 5 C py 232 3.990039 9 C py Vector 173 Occ=0.000000D+00 E= 1.114892D+00 MO Center= 5.6D-01, 7.3D-01, 3.4D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.473155 6 C s 118 -8.066522 5 C s 257 6.524591 10 N s 174 6.479819 7 C py 91 5.835782 4 C s 173 -5.785841 7 C px 227 -4.444749 9 C px 334 -4.280035 13 C s 284 -4.223081 11 O s 340 -4.077745 13 C py Vector 174 Occ=0.000000D+00 E= 1.127330D+00 MO Center= 4.2D-01, -1.7D-01, 2.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 8.440293 5 C s 95 6.940954 4 C s 149 -6.920568 6 C s 91 -6.241512 4 C s 119 -3.926022 5 C px 92 -3.798638 4 C px 145 -3.750344 6 C s 340 3.168708 13 C py 41 -3.094376 2 N s 146 2.872868 6 C px Vector 175 Occ=0.000000D+00 E= 1.139263D+00 MO Center= 7.7D-01, -2.6D-01, 5.6D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 13.244203 6 C s 172 -12.719891 7 C s 226 10.121682 9 C s 91 8.779492 4 C s 118 -8.755497 5 C s 146 -7.855364 6 C px 95 7.702285 4 C s 149 -7.034422 6 C s 174 6.917906 7 C py 334 -6.869877 13 C s Vector 176 Occ=0.000000D+00 E= 1.156250D+00 MO Center= 2.7D-01, 6.5D-01, 1.3D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.059048 4 C s 149 -15.069079 6 C s 172 -11.564220 7 C s 226 9.663886 9 C s 178 -6.053993 7 C py 118 -5.913129 5 C s 91 5.873213 4 C s 173 5.489273 7 C px 227 5.265206 9 C px 231 5.012448 9 C px Vector 177 Occ=0.000000D+00 E= 1.161234D+00 MO Center= -5.5D-02, -7.2D-02, -6.7D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 9.498938 13 C s 227 7.060308 9 C px 172 -5.962364 7 C s 174 -4.172377 7 C py 118 4.082875 5 C s 173 4.077477 7 C px 229 3.782149 9 C pz 145 -3.644280 6 C s 91 -3.197931 4 C s 336 3.095801 13 C py Vector 178 Occ=0.000000D+00 E= 1.191675D+00 MO Center= -2.7D-01, 3.8D-01, -4.8D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 13.211596 9 C s 172 -10.431104 7 C s 334 -5.373061 13 C s 95 -4.839467 4 C s 91 4.794193 4 C s 173 4.681159 7 C px 335 -4.453907 13 C px 227 4.382107 9 C px 149 3.481839 6 C s 118 -3.233847 5 C s Vector 179 Occ=0.000000D+00 E= 1.204180D+00 MO Center= 7.2D-03, -3.0D-01, -9.7D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 6.277735 6 C s 172 -4.180183 7 C s 311 -3.623702 12 O s 91 3.289937 4 C s 149 -3.222265 6 C s 95 3.167431 4 C s 226 3.097461 9 C s 334 -3.026443 13 C s 257 3.007731 10 N s 336 2.860306 13 C py Vector 180 Occ=0.000000D+00 E= 1.214120D+00 MO Center= -5.8D-02, 7.3D-02, -1.0D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 11.525491 5 C s 145 -11.539469 6 C s 120 4.603453 5 C py 146 4.149261 6 C px 92 -4.037853 4 C px 336 3.559811 13 C py 174 -3.298824 7 C py 41 -3.240124 2 N s 253 2.948177 10 N s 227 2.677101 9 C px Vector 181 Occ=0.000000D+00 E= 1.224208D+00 MO Center= -1.5D-01, -3.9D-01, -6.3D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.283543 4 C s 149 -11.993607 6 C s 118 9.965397 5 C s 91 -9.684664 4 C s 145 -7.015882 6 C s 41 -6.076859 2 N s 178 -4.592745 7 C py 231 4.591680 9 C px 120 4.484997 5 C py 226 3.829808 9 C s Vector 182 Occ=0.000000D+00 E= 1.225608D+00 MO Center= -4.6D-01, -7.7D-01, -1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -11.775350 6 C s 95 11.344781 4 C s 37 -5.536943 2 N s 145 -5.344982 6 C s 177 5.112475 7 C px 118 4.810772 5 C s 340 4.037540 13 C py 41 -3.635793 2 N s 14 3.534687 1 O s 124 3.243920 5 C py Vector 183 Occ=0.000000D+00 E= 1.235903D+00 MO Center= -2.4D-01, 1.8D-01, 1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 -5.494851 7 C s 95 5.344563 4 C s 149 -5.084175 6 C s 334 4.568948 13 C s 145 3.327211 6 C s 118 -3.260851 5 C s 226 3.125868 9 C s 340 3.006715 13 C py 311 -2.826223 12 O s 365 -2.390965 14 O s Vector 184 Occ=0.000000D+00 E= 1.242005D+00 MO Center= 3.7D-01, 6.1D-01, 4.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.995385 4 C s 311 3.573852 12 O s 334 -3.365033 13 C s 95 3.030105 4 C s 149 -3.009222 6 C s 14 2.682668 1 O s 93 2.624338 4 C py 203 -2.542828 8 O s 227 2.553487 9 C px 41 -2.394336 2 N s Vector 185 Occ=0.000000D+00 E= 1.252929D+00 MO Center= 7.2D-01, 8.8D-01, 5.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -14.429737 6 C s 95 13.982873 4 C s 172 -9.189553 7 C s 178 -8.338775 7 C py 232 7.817023 9 C py 257 -4.710569 10 N s 203 4.260168 8 O s 231 4.123349 9 C px 365 4.049463 14 O s 145 3.587349 6 C s Vector 186 Occ=0.000000D+00 E= 1.255065D+00 MO Center= -3.9D-01, -1.2D+00, -2.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.624529 6 C s 118 -9.112252 5 C s 91 8.754761 4 C s 149 -7.774680 6 C s 95 6.696236 4 C s 334 -6.023169 13 C s 37 -4.201850 2 N s 172 -4.049159 7 C s 146 -3.629780 6 C px 231 3.530506 9 C px Vector 187 Occ=0.000000D+00 E= 1.256176D+00 MO Center= -2.6D-01, -1.0D+00, -3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -9.822052 5 C s 91 9.169106 4 C s 145 7.325064 6 C s 340 3.506665 13 C py 92 3.390477 4 C px 146 -3.333195 6 C px 172 -3.313057 7 C s 119 3.236535 5 C px 120 -3.137613 5 C py 334 -3.016826 13 C s Vector 188 Occ=0.000000D+00 E= 1.264903D+00 MO Center= -2.4D-01, -4.7D-01, -3.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 5.863605 9 C s 173 5.047253 7 C px 149 -4.931025 6 C s 227 4.428368 9 C px 95 4.293029 4 C s 177 3.943919 7 C px 92 -3.506626 4 C px 257 3.362609 10 N s 203 -3.322975 8 O s 172 -3.182563 7 C s Vector 189 Occ=0.000000D+00 E= 1.277087D+00 MO Center= 4.1D-01, 2.4D-01, 1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.661825 6 C s 149 -5.804650 6 C s 95 5.374866 4 C s 118 -5.260350 5 C s 119 -4.922087 5 C px 203 -4.316784 8 O s 68 4.277441 3 O s 174 4.285401 7 C py 120 -4.102364 5 C py 14 -4.026078 1 O s Vector 190 Occ=0.000000D+00 E= 1.279749D+00 MO Center= 8.9D-01, 6.5D-01, 4.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -15.131356 6 C s 95 14.089023 4 C s 231 6.479852 9 C px 14 4.830338 1 O s 178 -4.742630 7 C py 233 4.741874 9 C pz 145 -4.379767 6 C s 179 -4.224335 7 C pz 91 4.012642 4 C s 365 3.937836 14 O s Vector 191 Occ=0.000000D+00 E= 1.287348D+00 MO Center= -2.1D-01, 2.3D-02, -7.0D-04, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.586283 4 C s 149 -15.701648 6 C s 145 8.688278 6 C s 340 6.182957 13 C py 178 -5.461656 7 C py 284 5.101068 11 O s 257 -4.893917 10 N s 91 -4.693443 4 C s 177 4.046481 7 C px 231 3.975053 9 C px Vector 192 Occ=0.000000D+00 E= 1.305917D+00 MO Center= -4.9D-01, 1.0D-01, -1.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -13.476576 6 C s 95 13.074866 4 C s 226 -7.391523 9 C s 172 6.922711 7 C s 173 -5.469126 7 C px 284 -4.897231 11 O s 231 4.871047 9 C px 340 4.624459 13 C py 227 -4.569878 9 C px 93 4.131384 4 C py Vector 193 Occ=0.000000D+00 E= 1.312564D+00 MO Center= -5.2D-01, -1.8D-01, 1.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.892541 6 C s 118 -8.182461 5 C s 172 -7.504956 7 C s 257 6.442220 10 N s 120 -4.870290 5 C py 95 -4.697875 4 C s 146 -4.435238 6 C px 149 3.960174 6 C s 91 3.817265 4 C s 232 -3.747494 9 C py Vector 194 Occ=0.000000D+00 E= 1.313450D+00 MO Center= -3.2D-01, -4.8D-01, -2.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.746101 4 C s 149 -9.449510 6 C s 172 8.551340 7 C s 118 8.329090 5 C s 226 -8.037959 9 C s 227 -5.904178 9 C px 173 -5.742352 7 C px 91 -5.539888 4 C s 68 -5.431819 3 O s 253 4.210097 10 N s Vector 195 Occ=0.000000D+00 E= 1.328036D+00 MO Center= 2.7D-02, 7.3D-01, 7.1D-03, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -8.820100 12 O s 284 8.388163 11 O s 334 -7.833725 13 C s 365 6.684974 14 O s 258 5.470082 10 N px 172 5.178822 7 C s 254 4.427980 10 N px 256 4.231860 10 N pz 260 4.073425 10 N pz 149 -4.023647 6 C s Vector 196 Occ=0.000000D+00 E= 1.329931D+00 MO Center= -1.6D-01, -3.7D-02, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -18.008246 6 C s 95 17.814391 4 C s 257 -6.317821 10 N s 311 5.992636 12 O s 178 -5.838247 7 C py 232 5.403095 9 C py 177 4.665282 7 C px 147 -4.202021 6 C py 227 4.211578 9 C px 340 4.111370 13 C py Vector 197 Occ=0.000000D+00 E= 1.337529D+00 MO Center= -2.7D-01, -3.0D-01, -1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -8.506192 5 C s 14 8.136078 1 O s 68 -7.425065 3 O s 149 7.432574 6 C s 311 -6.880228 12 O s 92 6.468758 4 C px 226 -6.180633 9 C s 42 -6.144946 2 N px 95 -6.097665 4 C s 227 -5.683709 9 C px Vector 198 Occ=0.000000D+00 E= 1.347985D+00 MO Center= 1.1D-01, 2.2D-01, 2.7D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.329376 13 C s 172 6.138745 7 C s 228 5.082166 9 C py 174 -4.574183 7 C py 118 -4.450341 5 C s 41 4.423788 2 N s 92 4.082179 4 C px 145 -3.993266 6 C s 253 -3.841136 10 N s 97 3.689182 4 C py Vector 199 Occ=0.000000D+00 E= 1.359678D+00 MO Center= -8.0D-01, -1.1D-01, -2.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.944642 4 C s 149 -13.336005 6 C s 232 6.322724 9 C py 14 5.975103 1 O s 178 -5.742825 7 C py 257 -5.529005 10 N s 118 -5.229747 5 C s 340 4.509756 13 C py 41 -4.358391 2 N s 43 4.135013 2 N py Vector 200 Occ=0.000000D+00 E= 1.365452D+00 MO Center= 3.5D-01, -5.5D-01, -7.3D-03, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 14.725027 7 C s 227 -9.087792 9 C px 226 -6.523039 9 C s 334 -6.213753 13 C s 145 -6.093530 6 C s 95 -5.611809 4 C s 173 -5.385310 7 C px 149 5.011922 6 C s 254 3.715848 10 N px 14 -3.579734 1 O s Vector 201 Occ=0.000000D+00 E= 1.385973D+00 MO Center= 3.9D-01, 1.1D-01, 8.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 11.875613 5 C s 145 -9.492228 6 C s 172 7.875520 7 C s 92 -5.396820 4 C px 226 -5.410571 9 C s 14 -4.534679 1 O s 120 4.471366 5 C py 146 4.179011 6 C px 311 -3.752363 12 O s 68 3.560892 3 O s Vector 202 Occ=0.000000D+00 E= 1.395629D+00 MO Center= -6.6D-01, 6.4D-02, -4.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 7.726140 9 C px 172 -5.997629 7 C s 149 -5.938687 6 C s 68 -5.626884 3 O s 95 5.275253 4 C s 41 5.084896 2 N s 340 4.984218 13 C py 42 -4.799905 2 N px 253 4.802184 10 N s 284 -4.508946 11 O s Vector 203 Occ=0.000000D+00 E= 1.398678D+00 MO Center= -8.9D-02, -5.6D-01, -1.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 14.299742 6 C s 118 -9.664682 5 C s 37 8.421912 2 N s 172 -7.476285 7 C s 93 6.869166 4 C py 120 -6.571934 5 C py 41 5.983799 2 N s 146 -5.415865 6 C px 334 -5.290385 13 C s 91 4.808648 4 C s Vector 204 Occ=0.000000D+00 E= 1.411544D+00 MO Center= 5.9D-01, -1.1D-01, -8.8D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.652343 4 C s 334 -5.270538 13 C s 118 4.987927 5 C s 145 -4.991088 6 C s 93 4.227826 4 C py 147 4.240238 6 C py 172 -3.282896 7 C s 284 3.193321 11 O s 119 3.176501 5 C px 38 3.064468 2 N px Vector 205 Occ=0.000000D+00 E= 1.417254D+00 MO Center= 4.2D-02, 9.6D-02, 3.3D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -4.536939 13 C s 257 4.461405 10 N s 340 -4.001768 13 C py 365 3.937250 14 O s 41 -3.705365 2 N s 145 -3.146117 6 C s 68 2.910091 3 O s 172 2.802474 7 C s 311 -2.814847 12 O s 254 2.719338 10 N px Vector 206 Occ=0.000000D+00 E= 1.436770D+00 MO Center= 2.4D-01, -1.2D-01, 4.5D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 11.592782 13 C s 226 -7.803215 9 C s 14 6.007706 1 O s 93 -5.228622 4 C py 68 -4.839758 3 O s 42 -4.650257 2 N px 91 -3.753428 4 C s 43 3.672720 2 N py 335 3.483400 13 C px 173 -3.385977 7 C px Vector 207 Occ=0.000000D+00 E= 1.446146D+00 MO Center= 1.5D-01, 1.2D+00, 4.5D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 -6.882396 9 C py 91 6.538027 4 C s 334 -6.223855 13 C s 14 5.755706 1 O s 311 -5.665909 12 O s 119 5.609877 5 C px 147 5.390227 6 C py 340 5.256639 13 C py 253 5.194230 10 N s 174 4.964927 7 C py Vector 208 Occ=0.000000D+00 E= 1.464645D+00 MO Center= 6.0D-02, -7.5D-01, -3.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 10.028222 5 C s 226 -4.957815 9 C s 92 -4.731729 4 C px 42 3.801863 2 N px 41 -3.451246 2 N s 120 3.320319 5 C py 147 3.317220 6 C py 68 3.263240 3 O s 257 3.129592 10 N s 173 -3.078084 7 C px Vector 209 Occ=0.000000D+00 E= 1.480013D+00 MO Center= 2.9D-01, -3.8D-01, 4.1D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.495318 4 C s 68 7.660380 3 O s 172 -7.147356 7 C s 42 5.517214 2 N px 147 5.298405 6 C py 145 5.024932 6 C s 334 -4.418290 13 C s 119 4.260230 5 C px 284 -4.171135 11 O s 174 4.015575 7 C py Vector 210 Occ=0.000000D+00 E= 1.489265D+00 MO Center= 9.2D-01, -1.4D-01, 2.4D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 119 14.018221 5 C px 92 13.433181 4 C px 91 12.452559 4 C s 147 12.037135 6 C py 95 10.137350 4 C s 172 -9.773046 7 C s 118 -9.489934 5 C s 149 -8.809706 6 C s 173 -8.069646 7 C px 174 7.579949 7 C py Vector 211 Occ=0.000000D+00 E= 1.501251D+00 MO Center= 3.8D-01, -5.0D-01, -1.6D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.687080 13 C s 145 -7.771188 6 C s 149 6.275441 6 C s 95 -5.989987 4 C s 337 3.987356 13 C pz 227 3.557644 9 C px 228 3.041067 9 C py 174 -3.020395 7 C py 232 -2.965158 9 C py 92 2.934241 4 C px Vector 212 Occ=0.000000D+00 E= 1.505859D+00 MO Center= 4.1D-01, -7.6D-01, -3.8D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 18.727171 13 C s 93 -10.449790 4 C py 95 9.000007 4 C s 149 -8.844582 6 C s 91 -8.601867 4 C s 92 6.436132 4 C px 145 -5.430203 6 C s 120 5.326456 5 C py 172 -4.603246 7 C s 336 -4.527870 13 C py Vector 213 Occ=0.000000D+00 E= 1.520678D+00 MO Center= 1.1D-01, -1.6D-01, 1.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 14.878357 9 C s 173 10.748724 7 C px 118 -10.174550 5 C s 172 -9.584533 7 C s 227 7.704461 9 C px 95 6.907758 4 C s 147 -5.559795 6 C py 334 5.454016 13 C s 149 -5.242951 6 C s 92 5.054890 4 C px Vector 214 Occ=0.000000D+00 E= 1.526020D+00 MO Center= 5.8D-02, -1.5D-01, -5.0D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 11.195803 9 C s 41 7.558232 2 N s 284 6.646666 11 O s 334 -6.267505 13 C s 68 -6.094388 3 O s 336 -5.518566 13 C py 91 -5.206534 4 C s 337 -4.722159 13 C pz 257 -4.445620 10 N s 258 3.946877 10 N px Vector 215 Occ=0.000000D+00 E= 1.542825D+00 MO Center= 3.4D-01, -3.1D-01, -6.1D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.060987 7 C s 91 -6.968223 4 C s 118 6.806087 5 C s 227 -5.527031 9 C px 119 -5.042201 5 C px 334 -4.584903 13 C s 149 -3.600744 6 C s 95 3.513104 4 C s 124 3.309975 5 C py 92 -3.282332 4 C px Vector 216 Occ=0.000000D+00 E= 1.547459D+00 MO Center= 1.7D-03, 2.7D-01, -5.5D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -10.364293 6 C s 95 9.566965 4 C s 145 7.954320 6 C s 334 -5.823617 13 C s 91 5.252292 4 C s 172 -4.505892 7 C s 231 4.156802 9 C px 118 -3.649388 5 C s 174 3.349499 7 C py 120 -3.322332 5 C py Vector 217 Occ=0.000000D+00 E= 1.553977D+00 MO Center= 2.5D-01, -1.2D-01, 1.5D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 12.751272 13 C s 226 -9.959238 9 C s 93 -7.126854 4 C py 147 5.389957 6 C py 95 5.257155 4 C s 337 5.213756 13 C pz 149 -5.156381 6 C s 335 5.046044 13 C px 119 4.592557 5 C px 173 -4.586012 7 C px Vector 218 Occ=0.000000D+00 E= 1.573552D+00 MO Center= 3.4D-02, -2.7D-01, -9.3D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.057349 9 C s 172 -8.129893 7 C s 118 -7.958575 5 C s 173 7.107756 7 C px 227 6.361177 9 C px 149 6.048879 6 C s 95 -5.978636 4 C s 257 4.032751 10 N s 147 -3.144666 6 C py 177 -2.914395 7 C px Vector 219 Occ=0.000000D+00 E= 1.593411D+00 MO Center= 9.3D-01, 2.0D-02, 3.3D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.647421 4 C s 118 -7.750314 5 C s 150 -5.119885 6 C px 227 4.923023 9 C px 172 -4.756452 7 C s 119 4.541605 5 C px 95 -4.207064 4 C s 334 4.158731 13 C s 336 3.974049 13 C py 68 3.678067 3 O s Vector 220 Occ=0.000000D+00 E= 1.608649D+00 MO Center= -3.6D-01, 9.4D-01, -1.6D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.813770 13 C s 145 -7.388003 6 C s 91 -6.334215 4 C s 284 -5.617097 11 O s 227 5.152673 9 C px 118 4.802699 5 C s 173 4.491174 7 C px 257 4.317965 10 N s 174 -3.727549 7 C py 149 -3.382078 6 C s Vector 221 Occ=0.000000D+00 E= 1.615437D+00 MO Center= 8.7D-01, 5.7D-01, 4.7D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 11.714567 4 C s 172 -7.660682 7 C s 227 7.452178 9 C px 336 7.002037 13 C py 95 5.147205 4 C s 41 -4.917748 2 N s 149 -4.538874 6 C s 401 -3.949672 17 H s 118 -3.828494 5 C s 37 -3.255820 2 N s Vector 222 Occ=0.000000D+00 E= 1.632094D+00 MO Center= 1.3D-01, -2.7D-01, 6.4D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.912605 7 C s 226 -7.890900 9 C s 334 6.808984 13 C s 118 4.211320 5 C s 411 -3.845580 18 H s 149 3.794370 6 C s 146 3.467714 6 C px 145 -3.170538 6 C s 173 -3.006193 7 C px 391 -2.730201 16 H s Vector 223 Occ=0.000000D+00 E= 1.649479D+00 MO Center= 2.4D-01, -1.9D-01, -1.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.689145 6 C s 284 4.303964 11 O s 68 4.002531 3 O s 334 -3.674879 13 C s 258 3.615786 10 N px 150 -3.558456 6 C px 42 3.234063 2 N px 257 -3.219262 10 N s 177 3.128179 7 C px 172 -3.004831 7 C s Vector 224 Occ=0.000000D+00 E= 1.679509D+00 MO Center= 2.2D-01, -5.5D-01, -2.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.575876 6 C s 95 -5.090795 4 C s 91 -3.814802 4 C s 365 -3.555456 14 O s 177 -3.279242 7 C px 226 2.816240 9 C s 150 2.685011 6 C px 336 -2.591490 13 C py 391 -2.564283 16 H s 334 2.281544 13 C s Vector 225 Occ=0.000000D+00 E= 1.702795D+00 MO Center= -6.5D-03, 1.6D-01, -1.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.971400 4 C s 361 -3.148908 14 O s 226 3.088058 9 C s 334 -2.622456 13 C s 149 -2.105492 6 C s 124 -1.756499 5 C py 232 1.699187 9 C py 255 1.688465 10 N py 95 1.603553 4 C s 340 -1.538283 13 C py Vector 226 Occ=0.000000D+00 E= 1.714151D+00 MO Center= -1.7D-01, -1.1D+00, -2.7D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.899463 7 C s 226 -4.631741 9 C s 68 -3.377536 3 O s 381 2.724783 15 H s 124 2.687503 5 C py 123 -2.538222 5 C px 118 -2.352270 5 C s 42 -2.283074 2 N px 340 2.124791 13 C py 14 2.101738 1 O s Vector 227 Occ=0.000000D+00 E= 1.730107D+00 MO Center= 5.0D-01, 1.3D+00, 6.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 10.727366 10 N s 91 8.056023 4 C s 172 -6.723390 7 C s 336 5.223018 13 C py 232 -5.075713 9 C py 253 4.982242 10 N s 311 -4.202674 12 O s 334 -4.003850 13 C s 145 3.895177 6 C s 228 -3.724978 9 C py Vector 228 Occ=0.000000D+00 E= 1.740083D+00 MO Center= -6.0D-01, 3.9D-02, -1.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.393186 6 C s 95 -5.272491 4 C s 411 -4.511190 18 H s 91 3.851204 4 C s 335 -3.573938 13 C px 145 3.551719 6 C s 410 -3.462470 18 H s 150 -3.088832 6 C px 231 -2.998434 9 C px 233 -2.841685 9 C pz Vector 229 Occ=0.000000D+00 E= 1.754313D+00 MO Center= 1.5D-01, -3.3D-01, 2.1D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 4.058840 10 N s 68 3.965575 3 O s 226 -3.845653 9 C s 149 -3.788781 6 C s 95 3.068388 4 C s 120 3.081359 5 C py 311 -2.994367 12 O s 41 -2.874653 2 N s 380 2.885645 15 H s 124 2.870937 5 C py Vector 230 Occ=0.000000D+00 E= 1.783745D+00 MO Center= -3.1D-01, 2.2D-01, 3.6D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.460100 4 C s 149 -4.353516 6 C s 257 -3.748212 10 N s 118 3.715378 5 C s 37 -3.495792 2 N s 232 2.292046 9 C py 92 -2.241696 4 C px 311 2.098591 12 O s 336 1.872060 13 C py 421 -1.870122 19 H s Vector 231 Occ=0.000000D+00 E= 1.795464D+00 MO Center= -2.0D-01, -1.0D+00, -3.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.391253 2 N s 93 4.862034 4 C py 284 4.598640 11 O s 334 -4.499513 13 C s 41 3.622389 2 N s 257 -3.348694 10 N s 92 3.044439 4 C px 97 2.753660 4 C py 14 -2.599254 1 O s 335 -2.439482 13 C px Vector 232 Occ=0.000000D+00 E= 1.809473D+00 MO Center= -2.6D-02, 5.1D-01, 3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.355606 13 C s 91 -9.019700 4 C s 257 -8.833345 10 N s 226 -8.632387 9 C s 95 7.870348 4 C s 41 -7.517558 2 N s 311 7.462850 12 O s 149 -6.468035 6 C s 118 5.699781 5 C s 14 5.206697 1 O s Vector 233 Occ=0.000000D+00 E= 1.816171D+00 MO Center= -1.6D-01, -2.6D-01, -1.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 11.062989 9 C s 172 -9.199453 7 C s 41 5.626278 2 N s 91 -4.432367 4 C s 257 -3.938167 10 N s 95 -3.730158 4 C s 149 3.581235 6 C s 227 3.510020 9 C px 173 3.486759 7 C px 228 2.961314 9 C py Vector 234 Occ=0.000000D+00 E= 1.830673D+00 MO Center= -6.9D-01, -1.7D+00, -4.6D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 15.824965 2 N s 226 -9.719840 9 C s 14 -7.241771 1 O s 68 -6.073059 3 O s 95 -5.926665 4 C s 334 5.652529 13 C s 97 5.555196 4 C py 149 5.053331 6 C s 145 -4.617237 6 C s 172 4.385767 7 C s Vector 235 Occ=0.000000D+00 E= 1.839556D+00 MO Center= -2.9D-01, 1.3D+00, 4.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 12.468142 4 C s 257 -12.082422 10 N s 118 -8.090953 5 C s 284 7.736738 11 O s 253 6.873828 10 N s 334 -6.858437 13 C s 232 5.612683 9 C py 41 -5.575420 2 N s 145 5.504155 6 C s 174 5.163280 7 C py Vector 236 Occ=0.000000D+00 E= 1.854198D+00 MO Center= 8.5D-01, -1.2D-01, 1.9D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 17.685231 5 C s 145 -15.295954 6 C s 91 -13.276998 4 C s 172 10.561423 7 C s 37 4.095581 2 N s 95 -3.374783 4 C s 199 -3.302737 8 O s 92 -3.202878 4 C px 226 -3.111375 9 C s 93 3.006680 4 C py Vector 237 Occ=0.000000D+00 E= 1.864548D+00 MO Center= -3.7D-01, 2.0D-01, 9.4D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -8.673747 10 N s 91 8.315353 4 C s 118 -7.129194 5 C s 226 6.795575 9 C s 227 -5.211611 9 C px 14 -5.095893 1 O s 253 -4.495987 10 N s 232 3.763739 9 C py 255 3.710561 10 N py 145 3.630738 6 C s Vector 238 Occ=0.000000D+00 E= 1.880640D+00 MO Center= -2.0D-02, 7.4D-01, 3.0D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 7.136963 12 O s 284 -5.396827 11 O s 41 4.672397 2 N s 227 -4.546556 9 C px 258 -4.138102 10 N px 173 -4.041187 7 C px 336 -3.732710 13 C py 257 -3.498930 10 N s 93 -3.357890 4 C py 260 -3.236278 10 N pz Vector 239 Occ=0.000000D+00 E= 1.886222D+00 MO Center= -9.6D-02, 9.5D-02, -1.5D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.264688 4 C s 149 -4.729909 6 C s 93 3.782667 4 C py 145 3.532516 6 C s 311 -3.424913 12 O s 91 -3.334288 4 C s 92 -3.338485 4 C px 226 3.309756 9 C s 172 -3.288563 7 C s 336 3.177497 13 C py Vector 240 Occ=0.000000D+00 E= 1.922950D+00 MO Center= -4.6D-01, -1.3D+00, -4.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.093570 1 O s 68 -7.773690 3 O s 42 -5.852930 2 N px 145 -4.739895 6 C s 43 4.388335 2 N py 228 2.971828 9 C py 253 -2.807794 10 N s 311 2.713960 12 O s 64 2.563275 3 O s 10 -2.504526 1 O s Vector 241 Occ=0.000000D+00 E= 1.940235D+00 MO Center= -2.6D-01, -7.2D-01, -9.2D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 11.861235 6 C s 118 -8.993174 5 C s 68 -8.284595 3 O s 14 6.921252 1 O s 334 -6.402394 13 C s 257 6.346046 10 N s 42 -6.177824 2 N px 91 6.204844 4 C s 95 5.767729 4 C s 149 -5.595460 6 C s Vector 242 Occ=0.000000D+00 E= 1.956554D+00 MO Center= 1.6D-01, 1.3D-01, 2.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 19.350820 6 C s 118 -17.181686 5 C s 334 -9.635736 13 C s 172 -9.221899 7 C s 311 9.049621 12 O s 93 8.086680 4 C py 41 7.615861 2 N s 284 -7.192804 11 O s 120 -6.937900 5 C py 91 6.638071 4 C s Vector 243 Occ=0.000000D+00 E= 1.973543D+00 MO Center= -3.8D-01, 4.1D-01, 1.0D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 9.654484 7 C s 118 9.309288 5 C s 145 -9.031409 6 C s 226 -7.367640 9 C s 254 4.505901 10 N px 284 -4.262015 11 O s 92 -4.029401 4 C px 253 4.045771 10 N s 146 3.682184 6 C px 93 -3.598969 4 C py Vector 244 Occ=0.000000D+00 E= 1.996420D+00 MO Center= 3.5D-01, 4.9D-01, 2.9D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.726158 5 C s 37 3.500015 2 N s 149 3.488378 6 C s 226 3.400076 9 C s 334 -3.331798 13 C s 255 3.202813 10 N py 257 -3.036519 10 N s 380 -2.794268 15 H s 92 -2.576899 4 C px 91 -2.443801 4 C s Vector 245 Occ=0.000000D+00 E= 1.997354D+00 MO Center= 8.3D-01, 7.3D-01, 4.7D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -4.455722 13 C s 118 4.381436 5 C s 226 4.257570 9 C s 257 -4.154161 10 N s 145 -4.050135 6 C s 336 3.397025 13 C py 93 2.979437 4 C py 92 -2.610572 4 C px 14 2.573748 1 O s 172 -2.371382 7 C s Vector 246 Occ=0.000000D+00 E= 2.013062D+00 MO Center= -4.9D-01, -3.4D-01, -4.2D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.620453 13 C s 118 -5.398296 5 C s 228 5.307612 9 C py 226 -5.212874 9 C s 229 3.936688 9 C pz 336 3.612244 13 C py 38 -3.463677 2 N px 365 2.877331 14 O s 14 -2.672770 1 O s 254 -2.655010 10 N px Vector 247 Occ=0.000000D+00 E= 2.030390D+00 MO Center= -1.7D-01, -4.6D-01, -2.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 8.167621 5 C s 334 5.512278 13 C s 226 -4.054000 9 C s 227 3.648104 9 C px 41 3.427796 2 N s 92 -3.194801 4 C px 145 -3.203166 6 C s 14 -3.086210 1 O s 172 -2.896544 7 C s 37 -2.833536 2 N s Vector 248 Occ=0.000000D+00 E= 2.059494D+00 MO Center= -3.0D-01, 1.4D+00, 4.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 -9.125883 9 C px 172 9.051347 7 C s 37 4.688764 2 N s 255 4.670692 10 N py 173 -4.511933 7 C px 334 -4.471483 13 C s 256 3.935103 10 N pz 307 -3.741484 12 O s 92 3.279994 4 C px 253 -3.293733 10 N s Vector 249 Occ=0.000000D+00 E= 2.080887D+00 MO Center= -4.3D-01, -3.9D-01, -6.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.597195 6 C s 226 6.886839 9 C s 172 -6.148029 7 C s 91 -4.886555 4 C s 228 -4.798428 9 C py 92 -3.977016 4 C px 174 3.889227 7 C py 334 -3.865453 13 C s 336 -3.421601 13 C py 10 -3.219879 1 O s Vector 250 Occ=0.000000D+00 E= 2.093021D+00 MO Center= -2.0D-01, -8.1D-01, -2.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 12.730988 7 C s 145 -10.335560 6 C s 226 -8.944250 9 C s 336 8.372416 13 C py 93 8.132905 4 C py 92 -7.360344 4 C px 118 6.677370 5 C s 174 -6.563398 7 C py 38 5.903646 2 N px 228 5.340741 9 C py Vector 251 Occ=0.000000D+00 E= 2.116988D+00 MO Center= -9.3D-02, 9.2D-01, 3.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 4.594166 13 C py 226 -4.123384 9 C s 334 -4.035525 13 C s 91 3.613214 4 C s 253 3.458451 10 N s 257 -3.236049 10 N s 254 3.147655 10 N px 93 3.046610 4 C py 307 -2.796187 12 O s 335 -2.474877 13 C px Vector 252 Occ=0.000000D+00 E= 2.144628D+00 MO Center= 3.4D-01, -3.3D-02, -5.2D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.290637 13 C s 95 4.859793 4 C s 149 -4.607910 6 C s 93 -2.944529 4 C py 118 -2.731109 5 C s 226 -2.732639 9 C s 92 2.031020 4 C px 232 1.970360 9 C py 380 1.929989 15 H s 38 -1.853040 2 N px Vector 253 Occ=0.000000D+00 E= 2.163002D+00 MO Center= 1.2D-01, -1.1D+00, -1.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 9.018221 7 C s 145 -8.128565 6 C s 37 -7.744084 2 N s 118 7.044479 5 C s 227 -5.166608 9 C px 95 -4.204090 4 C s 146 3.857799 6 C px 120 3.783703 5 C py 149 3.725480 6 C s 226 -3.739114 9 C s Vector 254 Occ=0.000000D+00 E= 2.172575D+00 MO Center= 1.1D-01, 7.3D-01, 2.8D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.596383 7 C s 334 -4.962070 13 C s 227 -4.858382 9 C px 91 4.169987 4 C s 226 -3.530657 9 C s 37 -3.362659 2 N s 173 -3.315188 7 C px 149 3.009034 6 C s 95 -2.871623 4 C s 253 2.173914 10 N s Vector 255 Occ=0.000000D+00 E= 2.185288D+00 MO Center= 1.1D-01, -1.1D+00, -5.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 9.095677 4 C px 118 -7.611986 5 C s 37 4.923497 2 N s 39 4.935968 2 N py 119 4.787588 5 C px 334 4.090715 13 C s 336 -4.107094 13 C py 172 -2.906227 7 C s 95 2.555205 4 C s 93 -2.530013 4 C py Vector 256 Occ=0.000000D+00 E= 2.196526D+00 MO Center= -2.6D-02, 1.5D+00, 4.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.216698 9 C s 253 -8.975957 10 N s 334 -8.327366 13 C s 227 -5.134741 9 C px 145 4.318794 6 C s 280 3.245769 11 O s 174 3.221069 7 C py 229 -2.810533 9 C pz 255 2.601032 10 N py 118 -2.559372 5 C s Vector 257 Occ=0.000000D+00 E= 2.254094D+00 MO Center= -4.7D-01, -5.4D-01, -5.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.616165 4 C s 336 4.916457 13 C py 37 -4.888968 2 N s 172 -3.572292 7 C s 149 3.410985 6 C s 95 -3.280833 4 C s 380 -3.082807 15 H s 390 2.396985 16 H s 131 -2.326097 5 C d -2 227 2.242996 9 C px Vector 258 Occ=0.000000D+00 E= 2.270542D+00 MO Center= -8.3D-01, -1.9D+00, -6.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 4.042936 9 C s 91 -2.740207 4 C s 253 -2.266747 10 N s 149 1.871539 6 C s 334 -1.873915 13 C s 336 -1.706598 13 C py 95 -1.644839 4 C s 118 1.436200 5 C s 37 1.336807 2 N s 280 1.038683 11 O s Vector 259 Occ=0.000000D+00 E= 2.311531D+00 MO Center= -3.8D-02, 4.9D-01, 2.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.069261 4 C s 149 -4.865825 6 C s 95 4.574669 4 C s 334 -4.076359 13 C s 336 3.945631 13 C py 172 -3.837251 7 C s 253 3.830590 10 N s 228 -3.607522 9 C py 145 3.530280 6 C s 174 3.039832 7 C py Vector 260 Occ=0.000000D+00 E= 2.343236D+00 MO Center= -4.7D-01, 1.1D+00, -2.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 1.833472 13 C py 227 -1.700099 9 C px 172 1.652486 7 C s 363 -1.608040 14 O py 365 1.519164 14 O s 340 -1.456342 13 C py 118 1.379479 5 C s 145 -1.383044 6 C s 258 -1.339162 10 N px 226 -1.305835 9 C s Vector 261 Occ=0.000000D+00 E= 2.379476D+00 MO Center= -3.5D-01, 9.8D-02, -4.5D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.257595 7 C s 145 -4.764987 6 C s 149 4.190793 6 C s 228 3.573709 9 C py 95 -3.546963 4 C s 253 -3.495985 10 N s 334 3.331299 13 C s 227 -3.247864 9 C px 118 2.626697 5 C s 174 -2.296240 7 C py Vector 262 Occ=0.000000D+00 E= 2.413605D+00 MO Center= -9.0D-01, -2.0D-01, -2.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.419339 13 C s 361 -2.689696 14 O s 227 -2.083323 9 C px 172 1.935131 7 C s 337 -1.921048 13 C pz 91 -1.876645 4 C s 118 1.835801 5 C s 173 -1.754570 7 C px 226 -1.750586 9 C s 149 1.709504 6 C s Vector 263 Occ=0.000000D+00 E= 2.445614D+00 MO Center= 7.8D-01, 5.9D-01, 2.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.786665 13 C s 199 9.199585 8 O s 226 -7.443196 9 C s 91 -6.302106 4 C s 400 -6.242548 17 H s 118 5.177059 5 C s 390 -4.438270 16 H s 228 3.837267 9 C py 380 3.483608 15 H s 162 3.250502 6 C d 2 Vector 264 Occ=0.000000D+00 E= 2.487302D+00 MO Center= -3.9D-01, 5.0D-01, 1.9D-04, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.842155 6 C s 172 2.439305 7 C s 95 -2.380701 4 C s 178 1.546320 7 C py 232 -1.439592 9 C py 400 -1.418688 17 H s 226 -1.353591 9 C s 203 -1.165261 8 O s 231 -1.078471 9 C px 337 -1.060633 13 C pz Vector 265 Occ=0.000000D+00 E= 2.517024D+00 MO Center= -1.4D-01, 2.4D-01, -7.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 361 7.258291 14 O s 172 -5.425321 7 C s 149 -5.119636 6 C s 199 4.843799 8 O s 337 4.238906 13 C pz 420 -4.247175 19 H s 95 4.172487 4 C s 178 -2.861171 7 C py 364 2.799502 14 O pz 174 -2.767717 7 C py Vector 266 Occ=0.000000D+00 E= 2.546355D+00 MO Center= 1.3D+00, 1.3D+00, 7.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.924672 7 C s 199 -5.772311 8 O s 203 -5.056774 8 O s 95 -4.538825 4 C s 149 4.132282 6 C s 178 3.520743 7 C py 361 3.334065 14 O s 174 3.289991 7 C py 173 3.031816 7 C px 201 2.897396 8 O py Vector 267 Occ=0.000000D+00 E= 2.559837D+00 MO Center= -3.7D-01, 4.5D-01, -8.5D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -7.697612 6 C s 95 7.640292 4 C s 226 6.527765 9 C s 336 -6.227502 13 C py 420 5.881945 19 H s 172 -5.136197 7 C s 92 3.984830 4 C px 199 3.875143 8 O s 253 -3.870064 10 N s 231 3.718958 9 C px Vector 268 Occ=0.000000D+00 E= 2.592310D+00 MO Center= 5.4D-01, 8.4D-01, 1.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.977411 7 C s 91 -6.977718 4 C s 334 5.925556 13 C s 226 -5.733097 9 C s 199 -4.318001 8 O s 400 4.276399 17 H s 420 3.315135 19 H s 361 -2.805092 14 O s 390 -2.625854 16 H s 145 -2.527476 6 C s Vector 269 Occ=0.000000D+00 E= 2.631919D+00 MO Center= 1.6D+00, 1.1D+00, 7.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.646861 7 C s 95 -3.856280 4 C s 390 -3.588835 16 H s 149 3.483294 6 C s 189 3.256000 7 C d 2 162 3.068525 6 C d 2 226 -3.017433 9 C s 200 -2.907158 8 O px 380 2.542475 15 H s 147 -2.370776 6 C py Vector 270 Occ=0.000000D+00 E= 2.701912D+00 MO Center= -5.9D-01, -1.3D+00, -3.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.503747 2 N s 10 -5.300037 1 O s 91 -5.234903 4 C s 334 4.905098 13 C s 118 4.647989 5 C s 253 4.256429 10 N s 280 -3.329413 11 O s 12 -3.082462 1 O py 39 -2.718026 2 N py 119 -2.322853 5 C px Vector 271 Occ=0.000000D+00 E= 2.718480D+00 MO Center= -2.0D-01, 9.0D-01, 6.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 -5.887528 12 O s 253 5.635871 10 N s 10 3.201561 1 O s 173 -2.927477 7 C px 255 2.815767 10 N py 257 -2.745797 10 N s 309 2.531954 12 O py 38 -2.488331 2 N px 227 -2.400415 9 C px 118 -2.361864 5 C s Vector 272 Occ=0.000000D+00 E= 2.723149D+00 MO Center= -1.5D+00, -5.4D-01, -3.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 7.604043 2 N s 149 6.293020 6 C s 95 -5.799755 4 C s 64 -5.694060 3 O s 253 -5.635660 10 N s 280 4.983287 11 O s 336 -4.475572 13 C py 65 -3.649411 3 O px 340 -3.202288 13 C py 91 -3.076925 4 C s Vector 273 Occ=0.000000D+00 E= 2.747226D+00 MO Center= -9.9D-01, 9.8D-01, 2.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.607992 4 C s 149 -8.953236 6 C s 172 -5.908644 7 C s 280 -5.878362 11 O s 254 -5.308729 10 N px 307 5.000276 12 O s 334 4.910155 13 C s 118 -4.831602 5 C s 227 4.528691 9 C px 256 -4.047427 10 N pz Vector 274 Occ=0.000000D+00 E= 2.782252D+00 MO Center= -3.0D-01, -1.1D+00, -2.1D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.603285 4 C s 149 -7.576183 6 C s 38 -5.406667 2 N px 10 4.673695 1 O s 64 -4.449241 3 O s 39 4.336964 2 N py 14 3.524368 1 O s 92 3.345769 4 C px 231 3.144338 9 C px 178 -2.970861 7 C py Vector 275 Occ=0.000000D+00 E= 2.822097D+00 MO Center= 1.7D-01, 2.6D-01, 2.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.187967 13 C s 95 -6.468291 4 C s 149 5.684832 6 C s 92 4.574920 4 C px 226 -4.419014 9 C s 39 3.424969 2 N py 93 -3.412645 4 C py 91 -3.378948 4 C s 38 -3.290382 2 N px 10 3.237321 1 O s Vector 276 Occ=0.000000D+00 E= 2.850195D+00 MO Center= -4.8D-02, -5.7D-02, 1.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.840616 10 N s 41 4.776384 2 N s 149 -4.481532 6 C s 334 3.743868 13 C s 95 2.708730 4 C s 226 -2.653567 9 C s 91 -2.254916 4 C s 390 -2.108173 16 H s 14 -2.052778 1 O s 284 -1.905988 11 O s Vector 277 Occ=0.000000D+00 E= 2.866669D+00 MO Center= -6.0D-01, -4.6D-01, -6.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.560498 2 N s 257 -6.246722 10 N s 95 3.881050 4 C s 91 -3.842158 4 C s 68 -3.821366 3 O s 149 -3.583276 6 C s 336 -3.325512 13 C py 284 2.826207 11 O s 340 2.519189 13 C py 97 2.446154 4 C py Vector 278 Occ=0.000000D+00 E= 2.929077D+00 MO Center= 1.6D+00, -3.3D-01, 4.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 -3.318415 2 N s 14 3.235589 1 O s 380 -3.215846 15 H s 334 -2.714460 13 C s 257 -2.249221 10 N s 91 2.142291 4 C s 145 2.135963 6 C s 390 -2.113983 16 H s 172 -1.969475 7 C s 120 -1.743484 5 C py Vector 279 Occ=0.000000D+00 E= 2.932525D+00 MO Center= 9.2D-01, -4.8D-01, 4.4D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.672060 10 N s 41 2.566003 2 N s 95 -2.551625 4 C s 334 -2.465718 13 C s 284 -1.961485 11 O s 361 1.697579 14 O s 149 1.663130 6 C s 68 -1.502318 3 O s 335 -1.405676 13 C px 243 -1.286510 9 C d 2 Vector 280 Occ=0.000000D+00 E= 3.008123D+00 MO Center= 9.9D-01, 3.5D-01, 3.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.147639 6 C s 226 3.924536 9 C s 95 -3.732024 4 C s 257 -2.820778 10 N s 172 -2.480811 7 C s 231 -2.021047 9 C px 91 1.889036 4 C s 253 -1.744047 10 N s 340 -1.662198 13 C py 334 -1.561309 13 C s Vector 281 Occ=0.000000D+00 E= 3.010816D+00 MO Center= 7.9D-01, 7.1D-02, 8.2D-05, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.697903 4 C s 149 -5.455721 6 C s 340 4.044429 13 C py 226 -3.622152 9 C s 334 2.989170 13 C s 14 2.649268 1 O s 173 -2.661834 7 C px 41 -2.610468 2 N s 253 2.152921 10 N s 257 2.033311 10 N s Vector 282 Occ=0.000000D+00 E= 3.031213D+00 MO Center= 7.8D-01, -4.0D-02, 3.3D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.980214 7 C s 334 -4.695992 13 C s 226 -4.166128 9 C s 118 3.668648 5 C s 227 -2.620278 9 C px 92 -2.536042 4 C px 173 -2.432747 7 C px 146 2.320782 6 C px 257 2.231279 10 N s 95 -2.197969 4 C s Vector 283 Occ=0.000000D+00 E= 3.042135D+00 MO Center= 4.0D-01, 9.3D-02, -2.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.658319 13 C s 145 -5.097814 6 C s 91 -4.987795 4 C s 93 -4.118089 4 C py 120 3.108491 5 C py 118 2.475336 5 C s 227 2.148945 9 C px 336 -2.060699 13 C py 172 -2.020841 7 C s 174 -1.966089 7 C py Vector 284 Occ=0.000000D+00 E= 3.124755D+00 MO Center= 1.4D-01, -2.2D-02, 4.9D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.821429 4 C s 149 -2.834815 6 C s 227 1.701425 9 C px 361 1.450805 14 O s 254 -1.183534 10 N px 256 -1.178360 10 N pz 231 1.067342 9 C px 90 -1.041362 4 C pz 336 1.035951 13 C py 225 1.005094 9 C pz Vector 285 Occ=0.000000D+00 E= 3.197110D+00 MO Center= 1.0D+00, -3.9D-01, 1.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.278055 7 C s 334 -3.430267 13 C s 146 2.599348 6 C px 199 -2.504238 8 O s 340 2.421150 13 C py 119 -2.382922 5 C px 232 -2.076722 9 C py 91 -2.061832 4 C s 253 2.005801 10 N s 42 -1.790786 2 N px Vector 286 Occ=0.000000D+00 E= 3.212759D+00 MO Center= 1.4D+00, -6.4D-01, 1.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.720582 6 C s 91 4.490009 4 C s 120 -4.307273 5 C py 118 -4.126559 5 C s 146 -3.932596 6 C px 257 2.463471 10 N s 336 2.357697 13 C py 93 2.234695 4 C py 172 -2.185333 7 C s 104 1.847748 4 C d -2 Vector 287 Occ=0.000000D+00 E= 3.242271D+00 MO Center= 9.8D-01, -2.0D-01, 2.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.930079 4 C s 118 -1.907524 5 C s 334 -1.853336 13 C s 257 1.729597 10 N s 145 1.662680 6 C s 120 -1.463132 5 C py 93 1.410361 4 C py 336 1.328113 13 C py 361 1.308802 14 O s 337 1.266157 13 C pz Vector 288 Occ=0.000000D+00 E= 3.294483D+00 MO Center= 3.4D-01, 1.0D-01, 3.9D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.213739 13 C s 226 -5.001131 9 C s 172 3.840899 7 C s 410 -2.836170 18 H s 228 2.763821 9 C py 149 2.595123 6 C s 336 2.345688 13 C py 95 -2.310021 4 C s 146 2.083550 6 C px 174 -2.000793 7 C py Vector 289 Occ=0.000000D+00 E= 3.355339D+00 MO Center= 5.3D-01, -3.4D-01, 9.6D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.092485 13 C s 410 -2.878955 18 H s 145 -2.483162 6 C s 335 -2.346590 13 C px 226 -2.194054 9 C s 172 2.171218 7 C s 37 -1.259293 2 N s 380 1.234615 15 H s 118 1.012414 5 C s 174 -0.995322 7 C py Vector 290 Occ=0.000000D+00 E= 3.385290D+00 MO Center= 1.1D+00, -4.5D-01, 1.9D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 3.110822 5 C s 410 -2.566153 18 H s 91 -1.987425 4 C s 146 1.896750 6 C px 335 -1.880281 13 C px 226 -1.836150 9 C s 145 -1.808424 6 C s 172 1.604174 7 C s 173 -1.373127 7 C px 120 1.354880 5 C py Vector 291 Occ=0.000000D+00 E= 3.398838D+00 MO Center= 4.0D-01, -4.5D-01, 3.2D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.083500 13 C s 336 4.727983 13 C py 145 -4.169536 6 C s 410 -3.536263 18 H s 174 -3.468724 7 C py 228 3.403492 9 C py 226 -3.328870 9 C s 227 3.253700 9 C px 229 2.870553 9 C pz 337 2.463784 13 C pz Vector 292 Occ=0.000000D+00 E= 3.429352D+00 MO Center= 6.3D-01, -9.2D-02, 1.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.162768 4 C s 226 -2.720332 9 C s 37 -2.503006 2 N s 253 2.246467 10 N s 97 -1.084166 4 C py 185 -1.080902 7 C d -2 340 1.067865 13 C py 131 -1.003556 5 C d -2 332 1.008544 13 C py 89 -0.983153 4 C py Vector 293 Occ=0.000000D+00 E= 3.437883D+00 MO Center= 7.8D-01, -3.1D-01, 1.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 5.197869 13 C s 149 -3.665994 6 C s 95 3.520054 4 C s 226 -3.282058 9 C s 145 -3.113306 6 C s 93 -2.184316 4 C py 91 -2.048824 4 C s 232 1.918123 9 C py 178 -1.692771 7 C py 162 1.465838 6 C d 2 Vector 294 Occ=0.000000D+00 E= 3.459497D+00 MO Center= 8.7D-01, -2.3D-01, 1.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -4.421008 5 C s 91 4.171094 4 C s 92 2.601559 4 C px 119 2.131755 5 C px 390 1.693537 16 H s 146 -1.561694 6 C px 172 -1.567854 7 C s 95 1.491701 4 C s 174 1.167675 7 C py 149 -1.133201 6 C s Vector 295 Occ=0.000000D+00 E= 3.486671D+00 MO Center= 1.2D+00, -8.4D-01, 9.0D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -4.157327 9 C s 118 3.920309 5 C s 145 3.578823 6 C s 93 3.105787 4 C py 334 -2.879645 13 C s 173 -2.778803 7 C px 336 2.635813 13 C py 92 -2.075236 4 C px 380 -2.068720 15 H s 150 1.736712 6 C px Vector 296 Occ=0.000000D+00 E= 3.501300D+00 MO Center= 7.3D-01, -4.1D-01, 1.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.227331 5 C s 92 -3.053900 4 C px 93 2.764991 4 C py 336 2.734469 13 C py 41 1.789556 2 N s 410 -1.712409 18 H s 37 -1.674670 2 N s 39 -1.680076 2 N py 119 -1.583757 5 C px 14 -1.538683 1 O s Vector 297 Occ=0.000000D+00 E= 3.521603D+00 MO Center= 5.1D-01, -3.5D-02, 1.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.582555 4 C s 149 -3.315749 6 C s 91 -3.216563 4 C s 227 2.982587 9 C px 173 2.702562 7 C px 334 2.661919 13 C s 337 2.054340 13 C pz 253 2.023728 10 N s 172 -1.828184 7 C s 231 1.741066 9 C px Vector 298 Occ=0.000000D+00 E= 3.546432D+00 MO Center= 5.2D-01, -3.0D-01, 3.6D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 337 2.382736 13 C pz 118 2.281782 5 C s 199 1.870545 8 O s 145 -1.821277 6 C s 162 1.807574 6 C d 2 334 1.811194 13 C s 91 -1.684220 4 C s 131 1.673959 5 C d -2 226 -1.646617 9 C s 104 1.624202 4 C d -2 Vector 299 Occ=0.000000D+00 E= 3.562687D+00 MO Center= 6.2D-01, -1.3D-01, 1.5D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.074574 4 C s 118 -5.071148 5 C s 172 -3.922106 7 C s 334 3.464387 13 C s 119 2.800872 5 C px 95 -2.278513 4 C s 146 -2.253342 6 C px 92 2.170051 4 C px 149 2.096840 6 C s 410 -1.855424 18 H s Vector 300 Occ=0.000000D+00 E= 3.593443D+00 MO Center= 9.6D-01, -1.1D-01, 2.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.364189 6 C s 172 -3.680318 7 C s 199 3.021700 8 O s 173 -2.532867 7 C px 226 -2.340422 9 C s 253 2.136278 10 N s 41 1.755471 2 N s 124 -1.706222 5 C py 410 1.699337 18 H s 390 -1.638427 16 H s Vector 301 Occ=0.000000D+00 E= 3.613377D+00 MO Center= 1.0D+00, -9.5D-02, 2.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.505267 6 C s 95 4.394129 4 C s 228 -2.963099 9 C py 41 -2.719040 2 N s 174 2.699651 7 C py 172 -2.555745 7 C s 257 2.309578 10 N s 334 -1.720690 13 C s 203 -1.707324 8 O s 177 1.683128 7 C px Vector 302 Occ=0.000000D+00 E= 3.646448D+00 MO Center= 9.1D-01, -3.6D-02, 2.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.172568 6 C s 149 -3.995288 6 C s 95 3.785886 4 C s 172 -2.949935 7 C s 146 -2.687479 6 C px 174 1.804851 7 C py 178 -1.578067 7 C py 227 -1.478409 9 C px 123 1.466232 5 C px 177 1.446336 7 C px Vector 303 Occ=0.000000D+00 E= 3.684217D+00 MO Center= 8.7D-01, -4.1D-01, 8.7D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.494309 4 C s 118 -2.136247 5 C s 95 -2.095244 4 C s 149 1.943654 6 C s 336 1.703115 13 C py 227 1.365661 9 C px 335 -1.279242 13 C px 172 -1.235283 7 C s 410 -1.106561 18 H s 37 -1.017246 2 N s Vector 304 Occ=0.000000D+00 E= 3.691034D+00 MO Center= 2.8D-01, -9.1D-02, -2.3D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.286699 6 C s 95 -3.987181 4 C s 91 3.657159 4 C s 227 -3.530858 9 C px 253 -3.064496 10 N s 37 -2.472496 2 N s 226 2.471659 9 C s 337 -2.227044 13 C pz 365 -2.176037 14 O s 172 2.097223 7 C s Vector 305 Occ=0.000000D+00 E= 3.694470D+00 MO Center= 1.2D+00, -1.3D-01, 2.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 2.903161 4 C px 226 2.720165 9 C s 145 -2.560805 6 C s 336 -2.358694 13 C py 149 2.059436 6 C s 91 1.810733 4 C s 120 1.727268 5 C py 228 -1.715944 9 C py 95 -1.659297 4 C s 93 -1.549885 4 C py Vector 306 Occ=0.000000D+00 E= 3.720700D+00 MO Center= 8.4D-01, -3.7D-01, 1.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -8.006118 6 C s 118 7.317892 5 C s 226 3.955625 9 C s 149 2.880750 6 C s 120 2.777397 5 C py 95 -2.389417 4 C s 146 2.377291 6 C px 91 -2.101992 4 C s 410 -1.640979 18 H s 257 -1.585282 10 N s Vector 307 Occ=0.000000D+00 E= 3.755375D+00 MO Center= 6.2D-01, -4.3D-01, 9.9D-03, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.359540 5 C s 95 4.929443 4 C s 91 -4.683734 4 C s 149 -4.281208 6 C s 334 2.344897 13 C s 41 -2.296735 2 N s 226 -2.134897 9 C s 340 2.142576 13 C py 93 -1.870489 4 C py 172 -1.851821 7 C s Vector 308 Occ=0.000000D+00 E= 3.761062D+00 MO Center= 7.1D-01, -1.9D-01, 1.5D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 6.164735 6 C s 118 -3.831286 5 C s 172 -2.723629 7 C s 146 -2.048726 6 C px 41 1.846424 2 N s 174 1.780522 7 C py 120 -1.760874 5 C py 257 1.454389 10 N s 149 -1.354567 6 C s 177 1.138274 7 C px Vector 309 Occ=0.000000D+00 E= 3.767934D+00 MO Center= 1.8D-02, 3.0D-02, -1.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 4.034912 13 C py 93 3.531482 4 C py 172 -2.921450 7 C s 227 2.858929 9 C px 91 2.841891 4 C s 92 -2.412552 4 C px 229 2.116317 9 C pz 228 1.901376 9 C py 120 -1.824072 5 C py 174 -1.775563 7 C py Vector 310 Occ=0.000000D+00 E= 3.786588D+00 MO Center= 2.9D-01, -2.4D-01, -1.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.838622 13 C s 226 -5.104481 9 C s 337 3.909103 13 C pz 410 -3.620699 18 H s 149 -3.581989 6 C s 95 3.214041 4 C s 361 2.682997 14 O s 91 -2.268633 4 C s 333 1.923302 13 C pz 231 1.531392 9 C px Vector 311 Occ=0.000000D+00 E= 3.807806D+00 MO Center= 5.2D-01, 1.5D-02, 2.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.561498 5 C s 172 -6.550961 7 C s 92 -5.686000 4 C px 336 4.938480 13 C py 227 3.861572 9 C px 119 -2.919417 5 C px 145 2.244076 6 C s 93 1.924301 4 C py 229 1.888218 9 C pz 226 -1.787574 9 C s Vector 312 Occ=0.000000D+00 E= 3.830714D+00 MO Center= 6.6D-01, -6.7D-01, -2.0D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.655176 4 C s 172 2.541944 7 C s 118 -2.439876 5 C s 334 -1.989555 13 C s 174 -1.738360 7 C py 149 -1.596069 6 C s 147 -1.544372 6 C py 410 1.550890 18 H s 120 -1.491734 5 C py 226 -1.356408 9 C s Vector 313 Occ=0.000000D+00 E= 3.834012D+00 MO Center= 3.2D-01, -1.6D-01, 6.2D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.594182 4 C s 336 2.835777 13 C py 334 -2.780702 13 C s 227 2.458347 9 C px 172 -2.425089 7 C s 93 2.160348 4 C py 41 -1.507485 2 N s 410 1.437559 18 H s 175 1.159008 7 C pz 118 -1.098810 5 C s Vector 314 Occ=0.000000D+00 E= 3.856261D+00 MO Center= 7.1D-01, -4.2D-01, 5.7D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -6.983670 9 C s 91 6.732557 4 C s 172 4.358953 7 C s 119 3.207352 5 C px 41 -2.676206 2 N s 227 -2.680937 9 C px 145 -2.535162 6 C s 173 -2.443152 7 C px 92 1.958983 4 C px 147 1.950732 6 C py Vector 315 Occ=0.000000D+00 E= 3.868406D+00 MO Center= 5.5D-01, 4.1D-01, 2.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.078008 7 C s 226 -7.022975 9 C s 145 -6.183794 6 C s 334 5.740541 13 C s 118 4.678024 5 C s 174 -3.796910 7 C py 228 2.948296 9 C py 91 -2.429008 4 C s 410 -2.440112 18 H s 92 -2.419355 4 C px Vector 316 Occ=0.000000D+00 E= 3.919530D+00 MO Center= 1.3D+00, 2.0D-01, 3.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.441054 4 C s 172 2.299596 7 C s 334 -2.103720 13 C s 226 -1.639733 9 C s 227 -1.454179 9 C px 118 -1.414172 5 C s 173 -1.241861 7 C px 149 1.184480 6 C s 95 -1.064140 4 C s 120 -1.002935 5 C py Vector 317 Occ=0.000000D+00 E= 3.931159D+00 MO Center= 8.3D-01, 5.1D-03, 2.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -6.210753 9 C s 145 -6.143261 6 C s 334 6.083714 13 C s 172 5.927489 7 C s 118 5.661180 5 C s 91 -3.439914 4 C s 174 -3.239870 7 C py 228 2.910535 9 C py 146 2.795641 6 C px 390 -2.731347 16 H s Vector 318 Occ=0.000000D+00 E= 3.964573D+00 MO Center= 8.4D-01, 6.4D-01, 4.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.219940 13 C s 95 3.420641 4 C s 149 -2.988487 6 C s 91 -2.007603 4 C s 172 -1.845276 7 C s 173 1.655612 7 C px 231 1.644578 9 C px 199 -1.574287 8 O s 118 1.522847 5 C s 150 1.393163 6 C px Vector 319 Occ=0.000000D+00 E= 3.981906D+00 MO Center= 2.4D-01, -4.9D-01, -4.8D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.191713 6 C s 95 3.133803 4 C s 334 2.246729 13 C s 172 2.167081 7 C s 91 -1.759556 4 C s 335 1.740727 13 C px 145 -1.688383 6 C s 108 1.488163 4 C d 2 226 -1.189077 9 C s 231 1.167544 9 C px Vector 320 Occ=0.000000D+00 E= 4.012587D+00 MO Center= -3.0D-01, -5.6D-01, -2.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.197639 6 C s 95 3.097657 4 C s 227 1.910395 9 C px 334 1.861926 13 C s 336 1.856905 13 C py 226 -1.837871 9 C s 91 1.630820 4 C s 173 1.573912 7 C px 41 -1.450861 2 N s 253 1.355053 10 N s Vector 321 Occ=0.000000D+00 E= 4.013779D+00 MO Center= 1.2D-01, 4.8D-01, 2.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -3.791556 9 C s 172 3.718157 7 C s 95 3.546112 4 C s 149 -3.516658 6 C s 118 2.811971 5 C s 91 -2.117749 4 C s 145 -2.085777 6 C s 119 -2.073404 5 C px 232 1.850494 9 C py 227 -1.804943 9 C px Vector 322 Occ=0.000000D+00 E= 4.035422D+00 MO Center= 2.3D-01, -2.5D-01, -2.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.091138 4 C s 149 -4.098225 6 C s 226 3.747906 9 C s 334 -3.352389 13 C s 162 3.089160 6 C d 2 232 2.871550 9 C py 380 2.362082 15 H s 91 2.342047 4 C s 135 2.259706 5 C d 2 145 2.157912 6 C s Vector 323 Occ=0.000000D+00 E= 4.082799D+00 MO Center= -5.6D-01, 2.8D-01, -9.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.447965 13 C s 227 2.603830 9 C px 91 2.364438 4 C s 226 -2.034977 9 C s 253 1.807655 10 N s 149 1.765939 6 C s 229 1.730648 9 C pz 95 -1.656232 4 C s 119 1.490223 5 C px 172 -1.475665 7 C s Vector 324 Occ=0.000000D+00 E= 4.086932D+00 MO Center= 6.2D-01, 2.2D-01, 2.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -3.506155 13 C s 118 3.200352 5 C s 227 -2.946928 9 C px 173 -2.842780 7 C px 147 2.562282 6 C py 95 -2.530381 4 C s 149 2.535925 6 C s 203 2.083725 8 O s 239 1.902038 9 C d -2 340 -1.780482 13 C py Vector 325 Occ=0.000000D+00 E= 4.102602D+00 MO Center= 1.6D+00, -3.6D-01, 2.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 2.560852 6 C s 226 2.151602 9 C s 118 -1.844440 5 C s 172 -1.758684 7 C s 173 1.417645 7 C px 147 -1.226970 6 C py 390 -1.161172 16 H s 380 -1.112320 15 H s 149 -1.073561 6 C s 95 0.972476 4 C s Vector 326 Occ=0.000000D+00 E= 4.112113D+00 MO Center= 1.5D+00, -4.5D-01, 1.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 2.671550 7 C s 145 -2.415730 6 C s 118 1.652965 5 C s 41 1.627169 2 N s 92 -1.605559 4 C px 334 -1.560197 13 C s 380 1.546992 15 H s 93 1.207976 4 C py 226 -1.096601 9 C s 91 -1.088077 4 C s Vector 327 Occ=0.000000D+00 E= 4.126684D+00 MO Center= 2.8D-01, 2.2D-01, -8.1D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.900319 6 C s 95 -5.351519 4 C s 334 3.744987 13 C s 227 1.911705 9 C px 340 -1.892075 13 C py 178 1.785361 7 C py 231 -1.741014 9 C px 390 1.660385 16 H s 93 -1.644103 4 C py 177 -1.627403 7 C px Vector 328 Occ=0.000000D+00 E= 4.155548D+00 MO Center= 1.6D+00, -1.5D+00, 3.7D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.345617 6 C s 95 -2.117813 4 C s 334 1.199362 13 C s 253 -1.115573 10 N s 177 -1.109975 7 C px 227 -1.012422 9 C px 93 -0.894558 4 C py 385 -0.878492 15 H pz 97 -0.863710 4 C py 145 0.851843 6 C s Vector 329 Occ=0.000000D+00 E= 4.168385D+00 MO Center= 8.1D-01, -5.0D-01, 8.7D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.370597 6 C s 95 -2.341945 4 C s 257 -2.270134 10 N s 173 -1.821697 7 C px 227 -1.773787 9 C px 253 -1.709774 10 N s 118 -1.639725 5 C s 177 -1.605906 7 C px 226 1.606723 9 C s 239 -1.542984 9 C d -2 Vector 330 Occ=0.000000D+00 E= 4.204017D+00 MO Center= 1.2D+00, 4.5D-01, 4.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 -3.799573 7 C s 91 3.628487 4 C s 226 2.961121 9 C s 334 -2.806812 13 C s 95 -2.715468 4 C s 228 -2.594491 9 C py 257 2.513198 10 N s 37 -2.447968 2 N s 149 2.347713 6 C s 118 -1.904885 5 C s Vector 331 Occ=0.000000D+00 E= 4.243083D+00 MO Center= -2.9D-01, 2.5D-01, -4.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.927347 4 C s 118 -3.186548 5 C s 334 -3.086710 13 C s 149 2.624647 6 C s 95 -2.419877 4 C s 253 2.361146 10 N s 228 -1.928551 9 C py 37 -1.674640 2 N s 145 1.665622 6 C s 172 1.603025 7 C s Vector 332 Occ=0.000000D+00 E= 4.278153D+00 MO Center= 4.0D-01, -1.3D-01, 9.5D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 2.994616 6 C s 91 2.321209 4 C s 334 -2.168954 13 C s 335 -1.980274 13 C px 41 -1.790932 2 N s 172 -1.576807 7 C s 337 -1.501208 13 C pz 93 1.462119 4 C py 37 1.323259 2 N s 174 1.316532 7 C py Vector 333 Occ=0.000000D+00 E= 4.299683D+00 MO Center= 4.8D-01, 3.9D-01, -8.4D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.024695 7 C s 226 -6.345897 9 C s 91 -3.042165 4 C s 380 2.409192 15 H s 334 2.355656 13 C s 335 2.288420 13 C px 41 2.259433 2 N s 145 -2.067575 6 C s 199 -1.933046 8 O s 253 1.724037 10 N s Vector 334 Occ=0.000000D+00 E= 4.354720D+00 MO Center= 1.2D+00, 7.2D-01, 5.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.374166 6 C s 95 4.190483 4 C s 145 -3.396760 6 C s 150 2.072677 6 C px 178 -2.030732 7 C py 401 -1.964267 17 H s 118 1.948860 5 C s 203 1.907950 8 O s 231 1.779857 9 C px 162 -1.727908 6 C d 2 Vector 335 Occ=0.000000D+00 E= 4.365235D+00 MO Center= 1.9D-01, -5.9D-01, -1.5D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.343735 6 C s 118 -6.621993 5 C s 172 -5.820401 7 C s 334 -5.579335 13 C s 226 5.240415 9 C s 91 4.423243 4 C s 174 2.843798 7 C py 146 -2.597975 6 C px 228 -2.547956 9 C py 120 -2.474862 5 C py Vector 336 Occ=0.000000D+00 E= 4.392379D+00 MO Center= 6.1D-01, 3.1D-01, 2.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.460416 6 C s 95 4.544590 4 C s 149 -4.197368 6 C s 118 -3.631743 5 C s 390 -3.022257 16 H s 162 2.778087 6 C d 2 91 2.295364 4 C s 185 -2.062143 7 C d -2 120 -1.962990 5 C py 93 1.906507 4 C py Vector 337 Occ=0.000000D+00 E= 4.418507D+00 MO Center= -7.5D-01, 6.7D-01, -9.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.512151 6 C s 95 5.297644 4 C s 118 -4.534239 5 C s 226 4.489172 9 C s 91 2.728887 4 C s 173 2.481556 7 C px 172 -2.260644 7 C s 334 -2.177828 13 C s 177 1.923792 7 C px 421 -1.901058 19 H s Vector 338 Occ=0.000000D+00 E= 4.428490D+00 MO Center= 8.4D-01, -7.2D-01, -1.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.325299 7 C s 118 4.511847 5 C s 119 -3.713473 5 C px 92 -3.276428 4 C px 145 -3.130381 6 C s 147 -2.796119 6 C py 91 -2.708528 4 C s 336 2.192165 13 C py 226 -2.143761 9 C s 93 1.687414 4 C py Vector 339 Occ=0.000000D+00 E= 4.452587D+00 MO Center= 9.6D-01, -1.3D-01, -8.7D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.296853 4 C s 173 -5.202209 7 C px 226 -4.714987 9 C s 147 4.672758 6 C py 119 3.694971 5 C px 145 3.216911 6 C s 174 2.991612 7 C py 227 -2.878134 9 C px 118 -2.271245 5 C s 92 2.205425 4 C px Vector 340 Occ=0.000000D+00 E= 4.501047D+00 MO Center= -8.9D-01, -9.8D-02, 2.7D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 7.723631 13 C py 91 6.782531 4 C s 93 4.818305 4 C py 95 -4.020172 4 C s 227 3.672471 9 C px 149 3.392875 6 C s 335 -3.230613 13 C px 120 -2.323540 5 C py 172 -2.256771 7 C s 92 -2.175807 4 C px Vector 341 Occ=0.000000D+00 E= 4.537780D+00 MO Center= 9.5D-01, 2.3D-01, 3.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.689075 5 C s 145 -4.649948 6 C s 173 -4.472068 7 C px 226 -4.092637 9 C s 147 4.059646 6 C py 172 3.685772 7 C s 227 -3.574826 9 C px 119 2.740347 5 C px 120 2.668010 5 C py 174 2.353263 7 C py Vector 342 Occ=0.000000D+00 E= 4.625073D+00 MO Center= -5.4D-02, -2.4D-01, 1.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 2.975360 4 C px 336 -2.486253 13 C py 119 2.399729 5 C px 173 -2.400644 7 C px 177 -1.831495 7 C px 227 -1.782536 9 C px 258 -1.785188 10 N px 93 -1.734605 4 C py 147 1.596467 6 C py 311 1.576778 12 O s Vector 343 Occ=0.000000D+00 E= 4.657707D+00 MO Center= -1.6D-01, 8.2D-02, 1.7D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.477484 13 C s 145 -2.635628 6 C s 119 2.341200 5 C px 95 -2.238934 4 C s 284 2.205912 11 O s 149 2.163402 6 C s 185 -1.988333 7 C d -2 14 -1.892810 1 O s 227 1.794930 9 C px 93 -1.732946 4 C py Vector 344 Occ=0.000000D+00 E= 4.697879D+00 MO Center= -4.0D-02, -3.6D-01, -3.4D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.430495 6 C s 149 -2.062826 6 C s 95 2.048094 4 C s 336 1.919695 13 C py 231 1.899090 9 C px 390 -1.871788 16 H s 14 1.552117 1 O s 42 -1.545584 2 N px 150 1.411059 6 C px 334 -1.392955 13 C s Vector 345 Occ=0.000000D+00 E= 4.761859D+00 MO Center= 7.3D-01, -8.5D-01, 1.0D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.796986 5 C s 95 5.018415 4 C s 149 -4.987875 6 C s 145 -4.259849 6 C s 91 -4.201330 4 C s 380 -3.725228 15 H s 131 -2.515524 5 C d -2 174 -2.250645 7 C py 178 -2.071206 7 C py 162 -1.942835 6 C d 2 Vector 346 Occ=0.000000D+00 E= 4.898865D+00 MO Center= 3.6D-01, 5.9D-01, 4.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 5.954348 9 C s 253 -3.898428 10 N s 145 -3.081698 6 C s 91 2.399163 4 C s 150 -2.253649 6 C px 334 -2.213259 13 C s 390 2.111098 16 H s 149 2.020451 6 C s 257 -1.976333 10 N s 95 -1.921165 4 C s Vector 347 Occ=0.000000D+00 E= 4.901290D+00 MO Center= -5.5D-01, -8.4D-01, -2.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.771131 4 C s 37 -3.634938 2 N s 95 -3.341272 4 C s 149 3.004232 6 C s 226 -3.013317 9 C s 253 2.800096 10 N s 89 -1.480602 4 C py 334 -1.462293 13 C s 39 -1.408768 2 N py 172 1.260194 7 C s Vector 348 Occ=0.000000D+00 E= 5.029468D+00 MO Center= -4.6D-01, 6.8D-01, 2.8D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.138207 9 C s 334 -2.259502 13 C s 91 1.787882 4 C s 145 1.459120 6 C s 253 -1.384619 10 N s 149 1.102411 6 C s 337 -1.010233 13 C pz 118 -0.984039 5 C s 120 -0.973106 5 C py 124 -0.908466 5 C py Vector 349 Occ=0.000000D+00 E= 5.038926D+00 MO Center= -6.5D-01, -1.5D+00, -4.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.685267 4 C s 149 -1.622624 6 C s 226 -0.991247 9 C s 172 0.856564 7 C s 48 0.851763 2 N d 1 53 -0.820937 2 N d 1 37 -0.746181 2 N s 91 0.637784 4 C s 178 -0.588443 7 C py 231 0.569570 9 C px Vector 350 Occ=0.000000D+00 E= 5.053294D+00 MO Center= 6.6D-01, -3.4D-01, 2.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.121624 6 C s 334 -3.952061 13 C s 91 2.126701 4 C s 174 2.133577 7 C py 149 1.829327 6 C s 228 -1.659191 9 C py 226 1.548980 9 C s 172 -1.360874 7 C s 257 1.342083 10 N s 150 1.298337 6 C px Vector 351 Occ=0.000000D+00 E= 5.068316D+00 MO Center= -6.7D-01, -2.6D-01, -4.9D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.014773 9 C s 95 1.950357 4 C s 172 -1.920661 7 C s 149 -1.899596 6 C s 253 -0.832369 10 N s 227 0.785683 9 C px 334 0.754729 13 C s 37 0.735562 2 N s 92 0.704377 4 C px 91 -0.699325 4 C s Vector 352 Occ=0.000000D+00 E= 5.073267D+00 MO Center= -3.9D-01, 5.7D-02, 1.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.679916 7 C s 226 -1.233701 9 C s 145 -1.020732 6 C s 410 0.996962 18 H s 227 -0.865286 9 C px 334 -0.841989 13 C s 411 0.730242 18 H s 124 0.700847 5 C py 232 0.657294 9 C py 173 -0.618287 7 C px Vector 353 Occ=0.000000D+00 E= 5.189295D+00 MO Center= 1.1D+00, 1.6D+00, 9.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.694515 4 C s 149 -2.493162 6 C s 340 1.188244 13 C py 198 1.107075 8 O pz 179 -1.095058 7 C pz 177 0.924151 7 C px 311 -0.927551 12 O s 233 0.898621 9 C pz 194 -0.887075 8 O pz 202 -0.844873 8 O pz Vector 354 Occ=0.000000D+00 E= 5.206239D+00 MO Center= 5.3D-01, -1.3D+00, -1.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.190264 5 C s 226 -1.593442 9 C s 14 1.498975 1 O s 145 -1.420230 6 C s 124 -1.326104 5 C py 336 1.296096 13 C py 334 -1.161606 13 C s 68 -1.080755 3 O s 332 1.083499 13 C py 172 1.044728 7 C s Vector 355 Occ=0.000000D+00 E= 5.219886D+00 MO Center= -1.8D-01, -6.0D-01, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.644592 6 C s 95 2.535172 4 C s 231 1.234112 9 C px 233 1.019489 9 C pz 9 0.987769 1 O pz 5 -0.805595 1 O pz 178 -0.799797 7 C py 179 -0.795881 7 C pz 306 -0.624232 12 O pz 13 -0.621002 1 O pz Vector 356 Occ=0.000000D+00 E= 5.224204D+00 MO Center= 2.1D-01, 1.0D-03, 2.6D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 1.367784 12 O s 336 -1.214955 13 C py 259 -1.059915 10 N py 341 -1.060064 13 C pz 226 1.054433 9 C s 95 -1.016118 4 C s 143 0.963394 6 C py 233 0.951443 9 C pz 92 0.943708 4 C px 91 -0.914935 4 C s Vector 357 Occ=0.000000D+00 E= 5.228852D+00 MO Center= -3.3D-01, 1.1D-01, 2.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.736897 4 C s 149 -2.688676 6 C s 226 -1.442450 9 C s 336 1.165879 13 C py 91 1.081961 4 C s 92 -1.004982 4 C px 178 -0.953097 7 C py 37 -0.890944 2 N s 253 0.837153 10 N s 9 -0.819139 1 O pz Vector 358 Occ=0.000000D+00 E= 5.239375D+00 MO Center= -8.9D-01, -1.1D+00, -3.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.864533 4 C s 149 -2.740091 6 C s 68 1.642310 3 O s 226 -1.431617 9 C s 91 1.402387 4 C s 42 1.388123 2 N px 336 1.262968 13 C py 232 1.148420 9 C py 177 1.100475 7 C px 124 1.051461 5 C py Vector 359 Occ=0.000000D+00 E= 5.247665D+00 MO Center= -1.5D+00, -8.8D-01, -4.5D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.242697 4 C s 149 -4.262099 6 C s 178 -1.763584 7 C py 68 1.533135 3 O s 232 1.439386 9 C py 118 -1.369124 5 C s 177 1.323908 7 C px 41 -1.284092 2 N s 231 1.281443 9 C px 284 1.285760 11 O s Vector 360 Occ=0.000000D+00 E= 5.262427D+00 MO Center= -1.2D+00, 1.1D+00, 1.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.168007 3 O s 42 1.778279 2 N px 14 -1.294894 1 O s 336 1.051578 13 C py 258 0.970465 10 N px 311 -0.938745 12 O s 41 -0.914339 2 N s 279 0.890937 11 O pz 123 0.868593 5 C px 96 -0.828045 4 C px Vector 361 Occ=0.000000D+00 E= 5.268032D+00 MO Center= -1.6D-01, 1.8D+00, 8.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 2.935662 12 O s 149 -1.884826 6 C s 259 -1.880131 10 N py 260 -1.773272 10 N pz 95 1.735987 4 C s 226 -1.697268 9 C s 253 1.629815 10 N s 284 -1.543017 11 O s 91 1.309380 4 C s 227 1.293800 9 C px Vector 362 Occ=0.000000D+00 E= 5.284296D+00 MO Center= 3.4D-01, -2.1D+00, -3.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.301802 6 C s 95 4.937482 4 C s 14 -3.470378 1 O s 43 -3.018050 2 N py 68 2.361323 3 O s 123 2.018236 5 C px 177 1.841956 7 C px 232 1.826730 9 C py 42 1.813283 2 N px 97 1.788565 4 C py Vector 363 Occ=0.000000D+00 E= 5.317482D+00 MO Center= -7.7D-01, -1.4D+00, -5.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.522903 6 C s 95 -3.137694 4 C s 41 -3.000115 2 N s 68 1.912029 3 O s 37 1.639241 2 N s 104 -1.602986 4 C d -2 380 -1.552374 15 H s 177 -1.363484 7 C px 226 1.359889 9 C s 42 1.284185 2 N px Vector 364 Occ=0.000000D+00 E= 5.337637D+00 MO Center= -4.4D-01, 7.0D-01, 2.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 2.515584 11 O s 258 1.841048 10 N px 257 -1.824105 10 N s 118 1.756783 5 C s 226 -1.655653 9 C s 91 -1.467501 4 C s 93 -1.306517 4 C py 145 -1.256667 6 C s 336 -1.260558 13 C py 340 1.251422 13 C py Vector 365 Occ=0.000000D+00 E= 5.343498D+00 MO Center= -6.9D-01, 7.2D-01, 1.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.762107 4 C s 284 4.237320 11 O s 149 -3.880252 6 C s 257 -3.464085 10 N s 340 3.342602 13 C py 258 2.963624 10 N px 91 2.328290 4 C s 177 2.102196 7 C px 226 2.103174 9 C s 172 -2.072893 7 C s Vector 366 Occ=0.000000D+00 E= 5.390067D+00 MO Center= 1.2D-01, -3.3D-01, 5.1D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 2.004405 10 N s 143 1.946908 6 C py 115 1.794331 5 C px 169 -1.598016 7 C px 223 -1.584561 9 C px 149 -1.573961 6 C s 41 -1.562794 2 N s 88 1.569761 4 C px 95 1.421147 4 C s 173 -1.244555 7 C px Vector 367 Occ=0.000000D+00 E= 5.411607D+00 MO Center= -8.6D-01, 2.3D-01, -1.4D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -2.744070 3 O s 41 2.580502 2 N s 336 -2.134410 13 C py 340 2.132979 13 C py 42 -2.072241 2 N px 91 -1.561662 4 C s 339 1.442018 13 C px 358 -1.259007 14 O px 93 -1.228489 4 C py 412 1.160963 18 H s Vector 368 Occ=0.000000D+00 E= 5.652068D+00 MO Center= -6.1D-01, 6.0D-01, 2.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.054745 13 C s 95 2.869982 4 C s 257 -2.457139 10 N s 41 -2.349746 2 N s 149 -2.360569 6 C s 228 1.997100 9 C py 232 1.734981 9 C py 93 -1.704919 4 C py 255 1.596737 10 N py 50 -1.351261 2 N d -2 Vector 369 Occ=0.000000D+00 E= 5.674659D+00 MO Center= -7.7D-01, 5.2D-01, -1.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.392283 10 N s 149 -1.950585 6 C s 311 -1.899977 12 O s 172 -1.747285 7 C s 231 1.710932 9 C px 95 1.533501 4 C s 173 1.521824 7 C px 227 1.470834 9 C px 54 -1.330135 2 N d 2 266 -1.310807 10 N d -2 Vector 370 Occ=0.000000D+00 E= 5.691288D+00 MO Center= -5.9D-01, -4.0D-01, -1.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.174474 2 N s 93 2.100150 4 C py 39 1.865008 2 N py 172 1.740897 7 C s 255 1.518414 10 N py 50 1.501761 2 N d -2 97 1.474724 4 C py 95 1.383445 4 C s 149 -1.368777 6 C s 257 -1.373151 10 N s Vector 371 Occ=0.000000D+00 E= 5.725843D+00 MO Center= -8.5D-01, 1.2D-01, -1.1D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.725496 9 C s 118 -1.866092 5 C s 334 -1.582201 13 C s 257 -1.559706 10 N s 41 1.549469 2 N s 91 1.506737 4 C s 361 -1.492911 14 O s 341 1.430043 13 C pz 365 1.388938 14 O s 360 -1.371334 14 O pz Vector 372 Occ=0.000000D+00 E= 5.749538D+00 MO Center= -4.6D-01, -8.9D-01, -1.9D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.351981 13 C s 54 2.169311 2 N d 2 108 1.810518 4 C d 2 14 -1.771814 1 O s 311 -1.775410 12 O s 257 1.696063 10 N s 104 1.524735 4 C d -2 226 1.361828 9 C s 68 1.315941 3 O s 335 1.289629 13 C px Vector 373 Occ=0.000000D+00 E= 5.837746D+00 MO Center= 1.6D+00, 1.4D+00, 9.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.168910 4 C s 149 -3.881891 6 C s 199 -3.718448 8 O s 257 -3.045576 10 N s 232 2.594500 9 C py 178 -2.000378 7 C py 334 -1.846659 13 C s 172 1.814376 7 C s 91 1.773765 4 C s 174 1.684610 7 C py Vector 374 Occ=0.000000D+00 E= 6.193693D+00 MO Center= -8.4D-01, -1.4D-02, -1.2D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.020669 4 C s 95 -3.060396 4 C s 149 2.717468 6 C s 336 2.474662 13 C py 37 -1.890031 2 N s 420 -1.614597 19 H s 257 1.486956 10 N s 253 -1.366486 10 N s 340 -1.369515 13 C py 359 1.368947 14 O py Vector 375 Occ=0.000000D+00 E= 6.213935D+00 MO Center= -7.2D-01, 1.0D+00, -1.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.277436 9 C s 334 -2.541228 13 C s 253 -2.527469 10 N s 41 2.446249 2 N s 336 -2.456589 13 C py 95 -2.374869 4 C s 257 2.203598 10 N s 280 2.039365 11 O s 149 2.028866 6 C s 227 -1.903791 9 C px Vector 376 Occ=0.000000D+00 E= 6.246249D+00 MO Center= -8.4D-01, -8.7D-01, -3.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.960898 4 C s 37 2.886462 2 N s 149 -2.825367 6 C s 41 -2.465512 2 N s 91 -2.319939 4 C s 253 -2.186189 10 N s 226 1.930114 9 C s 64 -1.900968 3 O s 10 -1.820244 1 O s 257 1.643390 10 N s Vector 377 Occ=0.000000D+00 E= 6.348692D+00 MO Center= 2.0D+00, 1.5D+00, 1.1D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.709814 6 C s 95 2.503132 4 C s 196 -1.968991 8 O px 185 -1.846296 7 C d -2 162 1.624396 6 C d 2 390 -1.527838 16 H s 227 -1.297063 9 C px 172 1.272720 7 C s 177 1.264468 7 C px 170 -1.147014 7 C py Vector 378 Occ=0.000000D+00 E= 6.504372D+00 MO Center= -7.5D-01, 1.9D+00, 6.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 3.217238 12 O s 280 -2.611086 11 O s 311 -2.474735 12 O s 227 2.048693 9 C px 284 1.841716 11 O s 334 1.699269 13 C s 172 -1.629659 7 C s 254 -1.573548 10 N px 258 1.498442 10 N px 250 -1.481620 10 N px Vector 379 Occ=0.000000D+00 E= 6.519273D+00 MO Center= -9.5D-01, -2.2D+00, -6.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -3.126674 3 O s 334 3.035655 13 C s 10 2.917676 1 O s 118 -2.204695 5 C s 38 -2.053844 2 N px 92 2.049871 4 C px 14 -1.961359 1 O s 68 1.932247 3 O s 34 -1.842322 2 N px 93 -1.557065 4 C py Vector 380 Occ=0.000000D+00 E= 6.930983D+00 MO Center= -3.8D-01, -3.4D+00, -7.9D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.864066 1 O d 1 20 -0.434229 1 O d 0 26 -0.424809 1 O d 1 41 -0.391920 2 N s 73 0.359573 3 O d -1 19 -0.321772 1 O d -1 91 0.280872 4 C s 337 0.255512 13 C pz 365 0.227955 14 O s 18 0.222196 1 O d -2 Vector 381 Occ=0.000000D+00 E= 6.942867D+00 MO Center= -2.8D-01, 2.9D+00, 1.3D+00, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 0.851319 13 C s 318 -0.706074 12 O d 1 257 -0.654855 10 N s 319 -0.604923 12 O d 2 149 0.548864 6 C s 228 0.534656 9 C py 254 -0.419815 10 N px 95 -0.407697 4 C s 316 -0.406556 12 O d -1 323 0.348722 12 O d 1 Vector 382 Occ=0.000000D+00 E= 6.961394D+00 MO Center= -1.7D+00, -2.5D+00, -9.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.570190 6 C s 95 -1.240846 4 C s 73 -0.997668 3 O d -1 231 -0.679896 9 C px 92 0.676176 4 C px 336 -0.668900 13 C py 226 0.619039 9 C s 178 0.582350 7 C py 257 -0.574178 10 N s 118 -0.556129 5 C s Vector 383 Occ=0.000000D+00 E= 6.994736D+00 MO Center= -1.4D+00, 2.1D+00, 1.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 -0.810731 13 C py 149 0.802968 6 C s 95 -0.713737 4 C s 336 -0.631007 13 C py 290 0.627387 11 O d 0 289 0.532397 11 O d -1 365 -0.519782 14 O s 421 0.496209 19 H s 118 -0.485621 5 C s 97 0.475854 4 C py Vector 384 Occ=0.000000D+00 E= 7.021607D+00 MO Center= -9.4D-01, -1.8D+00, -5.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.425711 13 C s 41 -1.249650 2 N s 93 -0.952477 4 C py 118 -0.940370 5 C s 257 -0.800511 10 N s 226 0.660117 9 C s 380 0.638122 15 H s 336 -0.587166 13 C py 232 0.583743 9 C py 74 -0.558434 3 O d 0 Vector 385 Occ=0.000000D+00 E= 7.026628D+00 MO Center= 1.2D-01, 1.8D+00, 1.0D+00, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.769449 7 C s 257 1.242476 10 N s 227 -1.188830 9 C px 280 1.044113 11 O s 336 -0.983062 13 C py 229 -0.920469 9 C pz 254 0.920922 10 N px 228 -0.835878 9 C py 334 -0.712164 13 C s 173 -0.691977 7 C px Vector 386 Occ=0.000000D+00 E= 7.041828D+00 MO Center= 1.8D+00, 1.6D+00, 1.1D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 210 0.780516 8 O d 1 208 0.578964 8 O d -1 226 -0.534297 9 C s 215 -0.487437 8 O d 1 311 0.463428 12 O s 211 0.413791 8 O d 2 118 -0.385263 5 C s 38 -0.364240 2 N px 172 0.359205 7 C s 213 -0.356050 8 O d -1 Vector 387 Occ=0.000000D+00 E= 7.054947D+00 MO Center= -9.0D-01, -2.2D+00, -7.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.390965 5 C s 172 1.575476 7 C s 227 -1.544059 9 C px 145 -1.459522 6 C s 10 -1.326571 1 O s 38 1.246810 2 N px 91 -1.232736 4 C s 64 1.224335 3 O s 334 -1.173430 13 C s 336 -1.125327 13 C py Vector 388 Occ=0.000000D+00 E= 7.085821D+00 MO Center= -1.3D+00, 1.8D+00, 6.0D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 2.994085 13 C py 226 -2.031172 9 C s 93 1.873180 4 C py 91 1.290538 4 C s 172 1.257290 7 C s 92 -1.244426 4 C px 307 -1.124849 12 O s 118 1.041203 5 C s 335 -0.957105 13 C px 284 -0.937053 11 O s Vector 389 Occ=0.000000D+00 E= 7.105919D+00 MO Center= 1.6D+00, 1.9D+00, 1.2D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 0.784381 5 C s 149 0.738441 6 C s 95 -0.707643 4 C s 209 -0.684007 8 O d 0 208 -0.560070 8 O d -1 172 0.529090 7 C s 334 -0.529527 13 C s 92 -0.472213 4 C px 93 0.471828 4 C py 214 0.463971 8 O d 0 Vector 390 Occ=0.000000D+00 E= 7.118911D+00 MO Center= -8.9D-01, -2.1D+00, -5.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.721966 1 O d -1 336 -0.647983 13 C py 75 0.598012 3 O d 1 226 0.590584 9 C s 24 -0.508689 1 O d -1 337 -0.502338 13 C pz 91 -0.488781 4 C s 93 -0.481976 4 C py 334 0.439565 13 C s 80 -0.427656 3 O d 1 Vector 391 Occ=0.000000D+00 E= 7.122341D+00 MO Center= -9.8D-01, 1.5D+00, 3.6D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.284688 4 C s 149 -1.262495 6 C s 172 -1.011333 7 C s 226 0.806462 9 C s 118 -0.633032 5 C s 227 0.571977 9 C px 291 0.540660 11 O d 1 178 -0.496397 7 C py 232 0.497574 9 C py 231 0.493516 9 C px Vector 392 Occ=0.000000D+00 E= 7.154351D+00 MO Center= -8.4D-01, 5.9D-01, 1.8D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 1.031976 9 C s 172 -0.936320 7 C s 317 -0.609016 12 O d 0 227 0.597718 9 C px 173 0.509325 7 C px 336 -0.438861 13 C py 75 0.435016 3 O d 1 290 0.433216 11 O d 0 322 0.425798 12 O d 0 334 0.409292 13 C s Vector 393 Occ=0.000000D+00 E= 7.159956D+00 MO Center= -1.0D+00, -1.1D+00, -5.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.166700 5 C s 92 -1.001871 4 C px 95 -0.863810 4 C s 149 0.777396 6 C s 334 -0.753665 13 C s 119 -0.720934 5 C px 93 0.658041 4 C py 227 0.648734 9 C px 75 -0.632089 3 O d 1 232 -0.610156 9 C py Vector 394 Occ=0.000000D+00 E= 7.176260D+00 MO Center= -1.0D+00, 7.0D-01, -9.1D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.458787 13 C s 92 1.802230 4 C px 172 -1.657039 7 C s 118 -1.632667 5 C s 149 -1.524131 6 C s 95 1.434459 4 C s 227 1.396089 9 C px 337 0.949194 13 C pz 119 0.914672 5 C px 93 -0.866803 4 C py Vector 395 Occ=0.000000D+00 E= 7.236878D+00 MO Center= -1.0D+00, 3.3D-01, -2.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 0.816197 9 C px 256 -0.570490 10 N pz 39 -0.565930 2 N py 38 0.561768 2 N px 254 -0.558070 10 N px 255 -0.533456 10 N py 307 0.509463 12 O s 92 -0.501160 4 C px 72 -0.487353 3 O d -2 10 -0.431156 1 O s Vector 396 Occ=0.000000D+00 E= 7.257219D+00 MO Center= -1.0D+00, -4.2D-01, -2.7D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.170175 5 C s 172 1.127904 7 C s 145 -1.016393 6 C s 91 -0.759707 4 C s 68 -0.709130 3 O s 226 -0.643894 9 C s 95 -0.639117 4 C s 149 0.627439 6 C s 284 -0.621838 11 O s 72 0.600225 3 O d -2 Vector 397 Occ=0.000000D+00 E= 7.290887D+00 MO Center= -2.1D-02, -1.0D-01, -7.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.568043 7 C s 226 -2.151631 9 C s 336 1.756149 13 C py 199 -1.523370 8 O s 145 -1.470461 6 C s 118 1.328314 5 C s 228 1.160916 9 C py 203 -1.098674 8 O s 257 1.090103 10 N s 95 -1.054123 4 C s Vector 398 Occ=0.000000D+00 E= 7.311217D+00 MO Center= 1.1D+00, 1.1D+00, 5.2D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.405549 7 C s 199 -3.028160 8 O s 145 -2.463133 6 C s 149 1.791746 6 C s 201 1.566801 8 O py 203 -1.404604 8 O s 95 -1.308028 4 C s 400 1.202308 17 H s 178 1.169612 7 C py 336 -0.995002 13 C py Vector 399 Occ=0.000000D+00 E= 7.340156D+00 MO Center= -4.2D-01, 1.6D+00, -1.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.287630 9 C s 172 -1.739134 7 C s 365 -1.535273 14 O s 257 -1.489233 10 N s 199 1.432197 8 O s 361 -1.408057 14 O s 255 1.298177 10 N py 254 -1.129226 10 N px 228 1.012429 9 C py 420 0.933387 19 H s Vector 400 Occ=0.000000D+00 E= 7.376502D+00 MO Center= -9.5D-01, -6.9D-01, -7.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.758705 4 C s 41 -2.154584 2 N s 95 1.947618 4 C s 149 -1.826793 6 C s 253 -1.717605 10 N s 37 -1.706839 2 N s 39 -1.526225 2 N py 92 -1.258992 4 C px 172 -1.161539 7 C s 336 1.159315 13 C py Vector 401 Occ=0.000000D+00 E= 7.390515D+00 MO Center= -9.5D-01, 1.9D-01, -1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -2.140967 9 C s 91 2.002771 4 C s 361 -1.938326 14 O s 334 1.810960 13 C s 336 1.712330 13 C py 365 -1.657298 14 O s 257 1.569277 10 N s 149 1.255038 6 C s 364 -1.057834 14 O pz 92 -1.031579 4 C px Vector 402 Occ=0.000000D+00 E= 7.413866D+00 MO Center= -1.2D+00, 5.1D-01, -9.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 -2.695230 10 N s 226 2.589972 9 C s 257 -2.495774 10 N s 91 -2.353975 4 C s 284 2.207883 11 O s 336 -2.122697 13 C py 41 1.987627 2 N s 227 -1.598765 9 C px 68 -1.524453 3 O s 149 1.433329 6 C s Vector 403 Occ=0.000000D+00 E= 7.442931D+00 MO Center= 5.7D-01, 2.2D+00, 1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -2.984729 12 O s 253 2.801063 10 N s 307 -2.054538 12 O s 255 1.378493 10 N py 258 1.351919 10 N px 284 1.285193 11 O s 260 1.135447 10 N pz 309 1.083353 12 O py 310 1.005233 12 O pz 334 -0.984772 13 C s Vector 404 Occ=0.000000D+00 E= 7.461607D+00 MO Center= -7.5D-01, -2.9D+00, -7.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 5.413556 2 N s 10 -2.337862 1 O s 14 -2.133773 1 O s 149 1.983033 6 C s 95 -1.878069 4 C s 91 -1.749026 4 C s 64 -1.566154 3 O s 12 -1.508294 1 O py 119 -1.157930 5 C px 340 -1.128665 13 C py Vector 405 Occ=0.000000D+00 E= 7.484299D+00 MO Center= -1.4D+00, -2.6D-01, -4.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.851986 1 O s 68 -2.831204 3 O s 284 2.312268 11 O s 38 -2.167293 2 N px 92 2.130055 4 C px 42 -1.983470 2 N px 311 -1.869279 12 O s 280 1.845388 11 O s 254 1.817031 10 N px 64 -1.795034 3 O s Vector 406 Occ=0.000000D+00 E= 7.497661D+00 MO Center= -9.7D-02, 9.6D-01, 5.5D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 3.002497 12 O s 172 -2.622725 7 C s 68 -2.517586 3 O s 334 2.521260 13 C s 118 -2.443280 5 C s 284 -2.284092 11 O s 254 -2.122611 10 N px 14 1.938975 1 O s 92 1.946483 4 C px 307 1.879904 12 O s Vector 407 Occ=0.000000D+00 E= 7.510883D+00 MO Center= -4.1D-02, 9.5D-01, 3.9D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 3.768965 10 N s 14 2.751287 1 O s 95 2.437154 4 C s 68 -2.351135 3 O s 149 -2.117589 6 C s 38 -1.980695 2 N px 42 -1.976952 2 N px 92 1.940855 4 C px 280 -1.759889 11 O s 172 -1.744477 7 C s Vector 408 Occ=0.000000D+00 E= 7.650980D+00 MO Center= 2.0D+00, 1.9D+00, 1.2D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.445621 4 C s 145 2.380951 6 C s 174 2.348839 7 C py 200 2.352642 8 O px 149 -2.305166 6 C s 400 -2.281937 17 H s 334 -1.829215 13 C s 203 -1.680354 8 O s 253 1.586486 10 N s 177 1.530667 7 C px Vector 409 Occ=0.000000D+00 E= 7.713983D+00 MO Center= -8.1D-01, 4.2D-01, -1.7D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 2.237131 14 O s 420 2.135988 19 H s 334 -1.768344 13 C s 363 -1.559203 14 O py 232 1.194843 9 C py 340 -1.192097 13 C py 362 1.083418 14 O px 149 -1.040844 6 C s 231 0.993845 9 C px 364 0.984164 14 O pz Vector 410 Occ=0.000000D+00 E= 2.397834D+01 MO Center= 1.0D+00, -4.4D-01, 1.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.881644 4 C s 149 -1.553212 6 C s 137 1.087277 6 C s 110 1.076540 5 C s 334 -1.067071 13 C s 136 -0.996621 6 C s 109 -0.985692 5 C s 83 0.957659 4 C s 164 0.882534 7 C s 82 -0.876854 4 C s Vector 411 Occ=0.000000D+00 E= 2.421132D+01 MO Center= -1.2D-01, -1.8D-01, -1.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.929920 13 C s 326 1.643253 13 C s 325 -1.490556 13 C s 95 1.029208 4 C s 149 -1.030911 6 C s 83 -1.005350 4 C s 93 -0.953017 4 C py 82 0.912844 4 C s 218 -0.883881 9 C s 217 0.802416 9 C s Vector 412 Occ=0.000000D+00 E= 2.428845D+01 MO Center= 9.9D-01, 2.1D-01, 3.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 164 1.636643 7 C s 163 -1.476429 7 C s 83 -0.934860 4 C s 218 0.927690 9 C s 168 -0.855294 7 C s 82 0.845233 4 C s 217 -0.837953 9 C s 95 0.828191 4 C s 257 -0.770946 10 N s 110 -0.701646 5 C s Vector 413 Occ=0.000000D+00 E= 2.430559D+01 MO Center= 7.9D-01, 2.7D-01, 3.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 1.394836 9 C s 217 -1.261726 9 C s 164 -1.131506 7 C s 163 1.021776 7 C s 137 0.971057 6 C s 83 -0.927841 4 C s 136 -0.879735 6 C s 82 0.838793 4 C s 227 0.660651 9 C px 222 -0.607848 9 C s Vector 414 Occ=0.000000D+00 E= 2.433845D+01 MO Center= 1.3D+00, -1.1D+00, 3.7D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 1.700716 5 C s 109 -1.537508 5 C s 137 -1.135865 6 C s 136 1.027691 6 C s 83 -0.821823 4 C s 149 0.806352 6 C s 82 0.743552 4 C s 114 -0.746073 5 C s 95 -0.678787 4 C s 120 0.622645 5 C py Vector 415 Occ=0.000000D+00 E= 2.453690D+01 MO Center= 3.3D-01, -2.1D-01, -3.3D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 326 1.423305 13 C s 325 -1.273397 13 C s 149 1.173712 6 C s 95 -1.115670 4 C s 137 -0.953393 6 C s 118 -0.919524 5 C s 218 0.879091 9 C s 83 0.857199 4 C s 136 0.853793 6 C s 330 -0.809545 13 C s Vector 416 Occ=0.000000D+00 E= 3.583562D+01 MO Center= -6.6D-01, 3.7D-01, 1.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 245 -1.807657 10 N s 244 1.688259 10 N s 29 -1.427573 2 N s 28 1.333444 2 N s 149 0.910860 6 C s 95 -0.809715 4 C s 257 -0.800512 10 N s 227 -0.653682 9 C px 226 0.540755 9 C s 228 0.526999 9 C py Vector 417 Occ=0.000000D+00 E= 3.585487D+01 MO Center= -6.8D-01, -7.1D-01, -1.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 -1.808620 2 N s 28 1.688398 2 N s 245 1.428767 10 N s 244 -1.333630 10 N s 41 -0.909988 2 N s 118 0.739469 5 C s 93 -0.728830 4 C py 257 0.707808 10 N s 228 -0.634019 9 C py 227 0.566302 9 C px Vector 418 Occ=0.000000D+00 E= 5.024059D+01 MO Center= -1.0D+00, 5.2D-01, 6.3D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.676616 10 N s 272 1.341515 11 O s 41 1.309369 2 N s 271 -1.284887 11 O s 299 1.185478 12 O s 298 -1.135463 12 O s 56 1.069613 3 O s 55 -1.024506 3 O s 2 0.911774 1 O s 1 -0.873403 1 O s Vector 419 Occ=0.000000D+00 E= 5.025498D+01 MO Center= -8.3D-01, -8.7D-01, -1.6D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.554187 2 N s 2 1.343220 1 O s 1 -1.286243 1 O s 257 -1.288210 10 N s 56 1.272064 3 O s 55 -1.217998 3 O s 299 -1.067032 12 O s 298 1.021656 12 O s 272 -0.888825 11 O s 271 0.851016 11 O s Vector 420 Occ=0.000000D+00 E= 5.027121D+01 MO Center= 1.7D+00, 1.7D+00, 1.1D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 -2.190030 8 O s 190 2.093082 8 O s 199 -1.018921 8 O s 174 0.752932 7 C py 145 0.738615 6 C s 173 0.724864 7 C px 118 -0.710846 5 C s 272 -0.677699 11 O s 271 0.648607 11 O s 334 -0.595755 13 C s Vector 421 Occ=0.000000D+00 E= 5.033826D+01 MO Center= -7.7D-01, 4.6D-01, -1.6D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 353 -2.245791 14 O s 352 2.146728 14 O s 361 -0.954656 14 O s 334 0.466431 13 C s 272 -0.432987 11 O s 337 -0.432754 13 C pz 271 0.413736 11 O s 357 0.395952 14 O s 145 0.361608 6 C s 364 -0.359202 14 O pz Vector 422 Occ=0.000000D+00 E= 5.036072D+01 MO Center= -9.2D-01, 3.8D-01, 1.6D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 299 -1.277076 12 O s 272 1.218150 11 O s 298 1.219711 12 O s 271 -1.163404 11 O s 56 -1.129593 3 O s 55 1.078870 3 O s 2 0.983213 1 O s 1 -0.939140 1 O s 311 0.613188 12 O s 280 0.541235 11 O s Vector 423 Occ=0.000000D+00 E= 5.036724D+01 MO Center= -7.7D-01, -6.8D-01, -1.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 -1.320762 1 O s 1 1.261379 1 O s 56 1.218600 3 O s 55 -1.163704 3 O s 299 -1.121888 12 O s 298 1.071337 12 O s 272 0.896604 11 O s 271 -0.856179 11 O s 334 -0.834810 13 C s 10 -0.556202 1 O s center of mass -------------- x = -0.04049419 y = 0.02117960 z = -0.00047204 moments of inertia (a.u.) ------------------ 3490.509565008612 -190.122980247165 -442.146666330874 -190.122980247165 1801.776598952937 -876.874632477535 -442.146666330874 -876.874632477535 4104.397179304480 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -52.000000 -52.000000 103.000000 1 1 0 0 2.064904 0.775827 0.775827 0.513250 1 0 1 0 0.248743 -0.735176 -0.735176 1.719095 1 0 0 1 0.622162 0.237515 0.237515 0.147133 2 2 0 0 -62.493173 -357.433820 -357.433820 652.374466 2 1 1 0 -1.766348 -45.843913 -45.843913 89.921479 2 1 0 1 -0.304918 -118.082762 -118.082762 235.860606 2 0 2 0 -94.870726 -780.410425 -780.410425 1465.950124 2 0 1 1 -11.318136 -225.025969 -225.025969 438.733802 2 0 0 2 -67.796298 -187.032973 -187.032973 306.269648 Line search: step= 1.00 grad=-6.1D-06 hess= 3.1D-06 energy= -791.767190 mode=accept new step= 1.00 predicted energy= -791.767190 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 -------- 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 -0.14566974 -3.59278808 -0.77501721 2 N 7.0000 -0.71839785 -2.49382633 -0.71485347 3 O 8.0000 -1.92703795 -2.37165143 -0.92933893 4 C 6.0000 0.01903909 -1.34694660 -0.37570017 5 C 6.0000 1.34580790 -1.47122286 -0.05439848 6 C 6.0000 2.07768135 -0.39525109 0.42763109 7 C 6.0000 1.43769126 0.82041273 0.70936609 8 O 8.0000 2.16265454 1.81724900 1.26646560 9 C 6.0000 0.08929627 0.98432003 0.41313785 10 N 7.0000 -0.61778233 2.15085639 0.70866980 11 O 8.0000 -1.74398463 2.27891775 0.18371247 12 O 8.0000 -0.15234390 3.01227215 1.45672367 13 C 6.0000 -0.67183356 -0.02980217 -0.39380942 14 O 8.0000 -0.82605876 0.40442214 -1.75837104 15 H 1.0000 1.80105854 -2.44783489 -0.15320464 16 H 1.0000 3.13418532 -0.49943507 0.64904145 17 H 1.0000 3.05371843 1.47862023 1.37814154 18 H 1.0000 -1.67308686 -0.13838804 0.02867907 19 H 1.0000 -1.41758442 1.16110060 -1.69227071 Atomic Mass ----------- O 15.994910 N 14.003070 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 929.0440877984 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.5132498942 1.7190945746 0.1471327321 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 27 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 27 5s4p2d O 6-311++G(2d,2p) 11 27 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 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: 428 number of shells: 184 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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: 911 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 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.11737E-06 Largest S eigenvalue : 8.73685E-06 !! The overlap matrix has 5 vectors deemed linearly dependent with eigenvalues: 1.12D-06 1.79D-06 2.34D-06 7.52D-06 8.74D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Time after variat. SCF: 1757.5 Time prior to 1st pass: 1757.5 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62248746 Stack Space remaining (MW): 62.26 62256420 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -791.7671906900 -1.72D+03 3.08D-06 2.85D-07 1765.2 d= 0,ls=0.0,diis 2 -791.7671905498 1.40D-07 2.13D-06 1.76D-06 1772.9 Total DFT energy = -791.767190549805 One electron energy = -2944.654750077066 Coulomb energy = 1323.032363367293 Exchange-Corr. energy = -99.188891638457 Nuclear repulsion energy = 929.044087798425 Numeric. integr. density = 104.000002876492 Total iterative time = 15.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.913831D+01 MO Center= 2.2D+00, 1.8D+00, 1.3D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.551690 8 O s 191 0.469513 8 O s Vector 2 Occ=2.000000D+00 E=-1.907818D+01 MO Center= -1.7D+00, 2.3D+00, 1.8D-01, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.551618 11 O s 272 0.469535 11 O s Vector 3 Occ=2.000000D+00 E=-1.907737D+01 MO Center= -1.5D-01, 3.0D+00, 1.5D+00, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.551614 12 O s 299 0.469532 12 O s 257 -0.030144 10 N s Vector 4 Occ=2.000000D+00 E=-1.907667D+01 MO Center= -1.9D+00, -2.4D+00, -9.3D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.551671 3 O s 56 0.469582 3 O s 41 -0.026243 2 N s Vector 5 Occ=2.000000D+00 E=-1.907286D+01 MO Center= -1.5D-01, -3.6D+00, -7.8D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.551674 1 O s 2 0.469580 1 O s 41 -0.026523 2 N s Vector 6 Occ=2.000000D+00 E=-1.906415D+01 MO Center= -8.3D-01, 4.0D-01, -1.8D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 0.551693 14 O s 353 0.469535 14 O s Vector 7 Occ=2.000000D+00 E=-1.446658D+01 MO Center= -6.2D-01, 2.2D+00, 7.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 0.557912 10 N s 245 0.465538 10 N s Vector 8 Occ=2.000000D+00 E=-1.446260D+01 MO Center= -7.2D-01, -2.5D+00, -7.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.557911 2 N s 29 0.465540 2 N s Vector 9 Occ=2.000000D+00 E=-1.019188D+01 MO Center= 1.4D+00, 8.2D-01, 7.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.563376 7 C s 164 0.463075 7 C s 95 -0.029017 4 C s Vector 10 Occ=2.000000D+00 E=-1.015557D+01 MO Center= -6.7D-01, -3.0D-02, -3.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 0.563478 13 C s 326 0.462997 13 C s Vector 11 Occ=2.000000D+00 E=-1.012911D+01 MO Center= 8.9D-02, 9.8D-01, 4.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 0.563283 9 C s 218 0.463044 9 C s Vector 12 Occ=2.000000D+00 E=-1.012412D+01 MO Center= 5.1D-02, -1.4D+00, -3.7D-01, r^2= 7.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 0.556383 4 C s 83 0.457435 4 C s 109 0.087704 5 C s 110 0.072237 5 C s Vector 13 Occ=2.000000D+00 E=-1.012181D+01 MO Center= 1.3D+00, -1.5D+00, -6.2D-02, r^2= 7.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 0.556299 5 C s 110 0.457398 5 C s 82 -0.087846 4 C s 83 -0.072122 4 C s Vector 14 Occ=2.000000D+00 E=-1.010279D+01 MO Center= 2.1D+00, -4.0D-01, 4.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 0.563170 6 C s 137 0.463035 6 C s 95 -0.028217 4 C s 149 0.027997 6 C s Vector 15 Occ=2.000000D+00 E=-1.106161D+00 MO Center= -7.4D-01, 2.4D+00, 7.7D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.402312 10 N s 303 0.265744 12 O s 276 0.251688 11 O s 257 0.218116 10 N s 307 0.203751 12 O s 280 0.189922 11 O s 253 0.163110 10 N s 245 -0.143983 10 N s 311 -0.109204 12 O s 299 -0.094776 12 O s Vector 16 Occ=2.000000D+00 E=-1.103418D+00 MO Center= -8.8D-01, -2.7D+00, -7.7D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.403149 2 N s 60 0.266722 3 O s 6 0.253674 1 O s 41 0.213484 2 N s 64 0.200042 3 O s 10 0.194343 1 O s 37 0.155559 2 N s 29 -0.144171 2 N s 14 -0.101844 1 O s 68 -0.099062 3 O s Vector 17 Occ=2.000000D+00 E=-1.002067D+00 MO Center= 2.1D+00, 1.6D+00, 1.2D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 0.502474 8 O s 199 0.422154 8 O s 191 -0.176466 8 O s 168 0.173809 7 C s 190 -0.109657 8 O s 399 0.088631 17 H s 173 -0.086197 7 C px 226 -0.081562 9 C s 174 -0.078577 7 C py 197 -0.078093 8 O py Vector 18 Occ=2.000000D+00 E=-9.274713D-01 MO Center= -8.2D-01, 1.5D+00, 7.8D-03, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 303 -0.289969 12 O s 276 0.274902 11 O s 357 0.265472 14 O s 307 -0.248904 12 O s 280 0.240561 11 O s 361 0.224470 14 O s 250 -0.114220 10 N px 330 0.110311 13 C s 299 0.101617 12 O s 252 -0.098779 10 N pz Vector 19 Occ=2.000000D+00 E=-9.214981D-01 MO Center= -8.8D-01, -2.2D+00, -6.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.339913 1 O s 60 -0.330223 3 O s 10 0.296890 1 O s 64 -0.287860 3 O s 34 0.160445 2 N px 276 0.127083 11 O s 303 -0.121949 12 O s 2 -0.119329 1 O s 56 0.115747 3 O s 280 0.112558 11 O s Vector 20 Occ=2.000000D+00 E=-9.120742D-01 MO Center= -8.8D-01, 7.3D-01, -8.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 357 0.415393 14 O s 361 0.353289 14 O s 276 -0.199589 11 O s 280 -0.174244 11 O s 303 0.165127 12 O s 307 0.146138 12 O s 353 -0.146114 14 O s 330 0.139069 13 C s 60 -0.102939 3 O s 64 -0.090386 3 O s Vector 21 Occ=2.000000D+00 E=-7.694143D-01 MO Center= 5.4D-01, -2.9D-01, 4.3D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.216914 4 C s 114 0.211002 5 C s 95 0.206607 4 C s 222 0.197202 9 C s 141 0.175673 6 C s 149 -0.165754 6 C s 168 0.165478 7 C s 41 -0.163026 2 N s 91 0.150706 4 C s 226 0.146141 9 C s Vector 22 Occ=2.000000D+00 E=-7.180284D-01 MO Center= -1.2D-02, 1.5D-01, 1.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 222 0.265732 9 C s 257 -0.247815 10 N s 87 -0.215753 4 C s 41 0.174004 2 N s 114 -0.153070 5 C s 253 0.143933 10 N s 226 0.141462 9 C s 276 -0.127066 11 O s 280 -0.127064 11 O s 251 -0.124714 10 N py Vector 23 Occ=2.000000D+00 E=-6.786806D-01 MO Center= 6.8D-01, -4.9D-01, 9.1D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.280766 6 C s 87 -0.158025 4 C s 145 0.158440 6 C s 168 0.150100 7 C s 41 0.148011 2 N s 37 -0.136100 2 N s 114 0.131596 5 C s 33 -0.116468 2 N s 60 0.113447 3 O s 64 0.111351 3 O s Vector 24 Occ=2.000000D+00 E=-5.919749D-01 MO Center= 4.4D-01, 4.0D-01, 2.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 0.239371 5 C s 168 -0.209112 7 C s 249 0.197534 10 N s 253 0.190623 10 N s 330 -0.178356 13 C s 118 0.154619 5 C s 280 -0.142932 11 O s 276 -0.139834 11 O s 307 -0.134129 12 O s 303 -0.128137 12 O s Vector 25 Occ=2.000000D+00 E=-5.869998D-01 MO Center= 7.1D-02, -3.9D-01, -1.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.267487 13 C s 168 -0.198237 7 C s 33 -0.193204 2 N s 37 -0.194073 2 N s 334 0.157756 13 C s 10 0.147252 1 O s 172 -0.145035 7 C s 6 0.140550 1 O s 64 0.126120 3 O s 89 0.126579 4 C py Vector 26 Occ=2.000000D+00 E=-5.300355D-01 MO Center= 1.2D+00, -7.3D-02, 3.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.227366 6 C s 145 0.207470 6 C s 95 0.193406 4 C s 149 -0.193902 6 C s 114 -0.181228 5 C s 118 -0.151526 5 C s 196 0.141437 8 O px 33 0.122420 2 N s 170 -0.120754 7 C py 64 -0.116064 3 O s Vector 27 Occ=2.000000D+00 E=-4.701629D-01 MO Center= 6.5D-01, 7.1D-01, 3.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 0.188633 8 O px 222 0.166282 9 C s 226 0.157790 9 C s 249 -0.142817 10 N s 253 -0.142710 10 N s 280 0.134147 11 O s 307 0.132300 12 O s 10 -0.130431 1 O s 200 0.128862 8 O px 169 -0.127336 7 C px Vector 28 Occ=2.000000D+00 E=-4.567977D-01 MO Center= 2.9D-01, 7.1D-01, 4.0D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.201146 12 O s 303 0.170066 12 O s 249 -0.165234 10 N s 280 0.152499 11 O s 253 -0.142974 10 N s 276 0.129018 11 O s 334 0.119436 13 C s 87 -0.117882 4 C s 196 -0.118389 8 O px 91 -0.117517 4 C s Vector 29 Occ=2.000000D+00 E=-4.347514D-01 MO Center= -6.5D-01, -1.4D+00, -4.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.346364 6 C s 95 0.337611 4 C s 64 -0.236459 3 O s 10 -0.212968 1 O s 60 -0.199586 3 O s 6 -0.177095 1 O s 33 0.174014 2 N s 37 0.156552 2 N s 61 0.144583 3 O px 35 -0.130594 2 N py Vector 30 Occ=2.000000D+00 E=-4.142860D-01 MO Center= -3.1D-01, -1.4D-02, -1.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.127319 2 N pz 250 -0.121631 10 N px 340 0.112637 13 C py 252 0.109476 10 N pz 10 -0.108855 1 O s 280 -0.108048 11 O s 35 -0.102891 2 N py 333 0.099214 13 C pz 359 0.095514 14 O py 276 -0.093189 11 O s Vector 31 Occ=2.000000D+00 E=-4.039933D-01 MO Center= 4.4D-02, 7.3D-01, 4.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 0.203281 10 N pz 95 -0.163090 4 C s 307 -0.162711 12 O s 149 0.132371 6 C s 303 -0.132937 12 O s 169 -0.129986 7 C px 248 0.129032 10 N pz 305 -0.123137 12 O py 10 0.118596 1 O s 256 0.114082 10 N pz Vector 32 Occ=2.000000D+00 E=-4.025048D-01 MO Center= -5.8D-01, -1.1D-01, 7.4D-03, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.214328 2 N pz 251 0.160654 10 N py 252 -0.149025 10 N pz 32 0.135761 2 N pz 40 0.130639 2 N pz 306 -0.115114 12 O pz 63 0.114410 3 O pz 9 0.106404 1 O pz 247 0.102154 10 N py 256 -0.101532 10 N pz Vector 33 Occ=2.000000D+00 E=-3.939103D-01 MO Center= -3.3D-01, -1.6D-01, -8.2D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.181157 11 O s 250 0.165691 10 N px 95 0.144392 4 C s 149 -0.142798 6 C s 276 0.138947 11 O s 87 0.134418 4 C s 34 -0.116191 2 N px 380 -0.113492 15 H s 64 -0.111330 3 O s 332 -0.110151 13 C py Vector 34 Occ=2.000000D+00 E=-3.833738D-01 MO Center= -6.9D-01, -3.3D-01, -2.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.259640 6 C s 95 0.253124 4 C s 10 -0.190378 1 O s 280 0.172366 11 O s 307 -0.163919 12 O s 64 0.153403 3 O s 6 -0.143890 1 O s 231 0.134670 9 C px 8 0.132716 1 O py 61 -0.126778 3 O px Vector 35 Occ=2.000000D+00 E=-3.776715D-01 MO Center= -7.6D-01, 3.8D-01, -3.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.182417 12 O s 36 0.163924 2 N pz 359 -0.136798 14 O py 358 0.131103 14 O px 361 0.130461 14 O s 306 0.128797 12 O pz 251 -0.125884 10 N py 303 0.125864 12 O s 420 -0.123560 19 H s 333 -0.117153 13 C pz Vector 36 Occ=2.000000D+00 E=-3.659131D-01 MO Center= 3.2D-01, -1.2D+00, -1.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.200152 3 O s 149 0.194411 6 C s 95 -0.187885 4 C s 34 0.168418 2 N px 61 -0.167097 3 O px 199 0.155913 8 O s 116 0.147089 5 C py 197 0.137888 8 O py 60 0.137088 3 O s 380 -0.134018 15 H s Vector 37 Occ=2.000000D+00 E=-3.392581D-01 MO Center= 8.8D-01, 2.7D-03, 5.5D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 142 0.203989 6 C px 390 0.182892 16 H s 331 0.177034 13 C px 138 0.141090 6 C px 389 0.125690 16 H s 327 0.116371 13 C px 146 0.103068 6 C px 41 0.098519 2 N s 170 0.098172 7 C py 410 -0.097825 18 H s Vector 38 Occ=2.000000D+00 E=-3.251416D-01 MO Center= 1.1D+00, 6.5D-01, 4.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.195644 8 O pz 202 0.168987 8 O pz 95 -0.146121 4 C s 149 0.145947 6 C s 171 0.134683 7 C pz 194 0.130264 8 O pz 332 -0.122491 13 C py 197 -0.117730 8 O py 231 -0.099169 9 C px 116 -0.095217 5 C py Vector 39 Occ=2.000000D+00 E=-3.132690D-01 MO Center= 8.7D-01, 7.2D-01, 3.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.309414 4 C s 149 -0.309250 6 C s 198 -0.215029 8 O pz 202 -0.188039 8 O pz 332 -0.145640 13 C py 194 -0.143545 8 O pz 171 -0.135543 7 C pz 233 0.128056 9 C pz 196 0.124754 8 O px 231 0.101474 9 C px Vector 40 Occ=2.000000D+00 E=-2.936973D-01 MO Center= 1.3D+00, 2.7D-01, 3.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 197 0.233985 8 O py 201 0.181006 8 O py 193 0.158308 8 O py 199 0.157533 8 O s 115 -0.149971 5 C px 88 0.115971 4 C px 143 0.114574 6 C py 111 -0.104878 5 C px 142 0.105053 6 C px 390 0.104605 16 H s Vector 41 Occ=2.000000D+00 E=-2.683556D-01 MO Center= 8.6D-01, 1.9D-01, -7.8D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.209799 6 C s 95 0.207673 4 C s 360 0.175725 14 O pz 197 -0.158533 8 O py 364 0.147637 14 O pz 170 0.139157 7 C py 199 -0.139266 8 O s 116 0.133082 5 C py 361 -0.132816 14 O s 201 -0.127612 8 O py Vector 42 Occ=2.000000D+00 E=-2.398398D-01 MO Center= -2.2D-01, -2.3D-03, -6.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.214011 4 C s 361 -0.210829 14 O s 149 -0.198245 6 C s 359 0.163129 14 O py 360 0.152433 14 O pz 357 -0.139269 14 O s 363 0.133643 14 O py 364 0.131515 14 O pz 420 0.127918 19 H s 355 0.112342 14 O py Vector 43 Occ=2.000000D+00 E=-2.152188D-01 MO Center= 1.0D+00, -5.0D-01, 5.7D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.211486 5 C pz 144 0.174405 6 C pz 198 -0.161699 8 O pz 121 0.154081 5 C pz 202 -0.148777 8 O pz 113 0.132415 5 C pz 148 0.132420 6 C pz 90 0.121818 4 C pz 149 -0.112726 6 C s 360 0.111928 14 O pz Vector 44 Occ=2.000000D+00 E=-1.844990D-01 MO Center= -8.7D-01, 1.7D+00, 3.6D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 0.375876 10 N s 278 0.258768 11 O py 282 0.244450 11 O py 274 0.177769 11 O py 305 0.168517 12 O py 284 -0.156554 11 O s 304 -0.152801 12 O px 232 -0.149863 9 C py 308 -0.148354 12 O px 309 0.144712 12 O py Vector 45 Occ=2.000000D+00 E=-1.815411D-01 MO Center= -9.0D-01, -2.0D+00, -6.7D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.319146 2 N s 62 -0.224692 3 O py 66 -0.214174 3 O py 7 -0.167096 1 O px 8 -0.167850 1 O py 11 -0.166870 1 O px 58 -0.154413 3 O py 12 -0.140938 1 O py 9 -0.130674 1 O pz 97 0.121430 4 C py Vector 46 Occ=2.000000D+00 E=-1.771063D-01 MO Center= -9.4D-01, 1.2D+00, 3.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.284051 4 C s 149 -0.272007 6 C s 279 -0.211760 11 O pz 306 0.205457 12 O pz 283 -0.196864 11 O pz 310 0.182294 12 O pz 9 -0.156384 1 O pz 13 -0.143150 1 O pz 275 -0.142576 11 O pz 278 0.138451 11 O py Vector 47 Occ=2.000000D+00 E=-1.761217D-01 MO Center= -9.7D-01, -1.5D+00, -5.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.251889 3 O pz 67 0.229188 3 O pz 9 -0.226246 1 O pz 13 -0.207348 1 O pz 59 0.169638 3 O pz 5 -0.151891 1 O pz 279 0.148168 11 O pz 257 0.144539 10 N s 283 0.140309 11 O pz 41 -0.124806 2 N s Vector 48 Occ=2.000000D+00 E=-1.628230D-01 MO Center= -8.8D-01, -1.3D-01, -9.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 0.239357 14 O px 362 0.222276 14 O px 359 0.189287 14 O py 363 0.183166 14 O py 354 0.161833 14 O px 62 0.151198 3 O py 66 0.135405 3 O py 355 0.127799 14 O py 63 -0.110843 3 O pz 58 0.101913 3 O py Vector 49 Occ=2.000000D+00 E=-1.568395D-01 MO Center= -8.0D-01, 1.4D+00, 5.3D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 0.273376 12 O px 308 0.247976 12 O px 278 0.215573 11 O py 282 0.210604 11 O py 300 0.186472 12 O px 62 -0.166908 3 O py 66 -0.157261 3 O py 274 0.145637 11 O py 309 -0.135702 12 O py 305 -0.128179 12 O py Vector 50 Occ=2.000000D+00 E=-1.519260D-01 MO Center= -7.7D-01, -1.5D+00, -5.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.310618 6 C s 95 0.291358 4 C s 7 -0.260969 1 O px 62 0.243221 3 O py 11 -0.241657 1 O px 66 0.231151 3 O py 3 -0.178320 1 O px 58 0.165187 3 O py 304 0.143454 12 O px 308 0.134049 12 O px Vector 51 Occ=2.000000D+00 E=-1.368297D-01 MO Center= 4.6D-01, 3.7D-01, 2.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 0.205759 9 C pz 198 -0.159716 8 O pz 202 -0.154751 8 O pz 171 0.152277 7 C pz 90 -0.149073 4 C pz 229 0.140288 9 C pz 175 0.133633 7 C pz 221 0.129595 9 C pz 94 -0.119253 4 C pz 117 -0.119611 5 C pz Vector 52 Occ=2.000000D+00 E=-7.858809D-02 MO Center= 3.8D-01, -3.2D-01, 4.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 148 -0.212250 6 C pz 94 0.205788 4 C pz 90 0.202061 4 C pz 144 -0.202249 6 C pz 225 0.162984 9 C pz 229 0.154020 9 C pz 95 0.132363 4 C s 140 -0.129375 6 C pz 152 -0.129118 6 C pz 86 0.128068 4 C pz Vector 53 Occ=0.000000D+00 E= 4.652179D-02 MO Center= 4.3D-02, -1.7D-01, 1.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.262230 5 C pz 175 -0.209612 7 C pz 40 -0.201533 2 N pz 121 0.198588 5 C pz 341 0.183618 13 C pz 36 -0.180084 2 N pz 98 -0.172647 4 C pz 117 0.170069 5 C pz 171 -0.170078 7 C pz 260 0.168223 10 N pz Vector 54 Occ=0.000000D+00 E= 8.069684D-02 MO Center= 4.3D+00, 4.4D-01, 1.3D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 3.954945 16 H s 150 -3.410324 6 C px 95 -3.045382 4 C s 231 -1.636104 9 C px 402 1.307735 17 H s 149 1.173629 6 C s 96 -1.089042 4 C px 176 -0.965177 7 C s 230 -0.937456 9 C s 257 -0.927984 10 N s Vector 55 Occ=0.000000D+00 E= 9.074858D-02 MO Center= -2.7D-01, -1.2D-01, -1.1D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.283208 6 C s 95 -1.024243 4 C s 340 -0.731330 13 C py 422 0.474449 19 H s 412 -0.465043 18 H s 392 -0.459799 16 H s 152 0.444509 6 C pz 233 -0.433771 9 C pz 177 -0.422716 7 C px 178 0.297603 7 C py Vector 56 Occ=0.000000D+00 E= 1.101132D-01 MO Center= 3.6D+00, -1.4D+00, 6.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 4.009540 15 H s 392 3.544259 16 H s 124 3.094866 5 C py 402 -2.494757 17 H s 150 -2.436994 6 C px 149 -2.422486 6 C s 177 2.279549 7 C px 122 -1.615996 5 C s 340 1.513301 13 C py 178 1.314751 7 C py Vector 57 Occ=0.000000D+00 E= 1.259168D-01 MO Center= -1.6D+00, 6.8D-01, -6.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 3.984522 18 H s 95 -3.445530 4 C s 392 -2.971939 16 H s 339 2.946747 13 C px 149 2.529857 6 C s 422 2.053082 19 H s 340 -2.029178 13 C py 150 1.971806 6 C px 338 -1.969674 13 C s 382 1.493199 15 H s Vector 58 Occ=0.000000D+00 E= 1.385017D-01 MO Center= 1.3D+00, -4.3D-01, -2.3D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 6.458106 16 H s 382 -5.665875 15 H s 124 -4.169541 5 C py 150 -3.940497 6 C px 149 -3.004038 6 C s 123 2.386255 5 C px 422 2.184697 19 H s 402 -1.945261 17 H s 340 -1.932601 13 C py 412 -1.788569 18 H s Vector 59 Occ=0.000000D+00 E= 1.454077D-01 MO Center= 3.2D-01, -7.7D-01, 6.3D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 5.456178 15 H s 412 -5.097975 18 H s 392 -4.737442 16 H s 339 -3.934879 13 C px 124 3.623031 5 C py 150 3.191892 6 C px 341 2.130805 13 C pz 123 -2.093318 5 C px 402 2.035007 17 H s 177 -2.005821 7 C px Vector 60 Occ=0.000000D+00 E= 1.671753D-01 MO Center= 1.1D-01, 6.1D-01, 6.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.061352 10 N s 231 5.907850 9 C px 150 5.045372 6 C px 392 -4.032064 16 H s 412 3.426428 18 H s 149 -3.363044 6 C s 177 -3.145708 7 C px 338 -3.151820 13 C s 41 3.017931 2 N s 402 2.751823 17 H s Vector 61 Occ=0.000000D+00 E= 1.710766D-01 MO Center= 8.1D-01, -4.6D-01, -3.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.054679 2 N s 97 2.327985 4 C py 95 -1.485761 4 C s 98 -1.461329 4 C pz 125 1.307685 5 C pz 177 -1.285830 7 C px 96 1.244924 4 C px 382 1.183460 15 H s 341 1.167352 13 C pz 402 1.066004 17 H s Vector 62 Occ=0.000000D+00 E= 1.751440D-01 MO Center= 9.8D-01, -1.6D-01, -5.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.101480 2 N s 97 3.011865 4 C py 340 -2.809505 13 C py 232 2.794835 9 C py 95 -1.662967 4 C s 422 1.452070 19 H s 14 -1.397193 1 O s 42 1.384886 2 N px 341 1.323559 13 C pz 177 -1.306917 7 C px Vector 63 Occ=0.000000D+00 E= 1.800020D-01 MO Center= 6.9D-01, 1.7D-01, 4.8D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.616598 6 C s 232 -4.945791 9 C py 95 -4.240290 4 C s 41 -3.952884 2 N s 97 -3.817041 4 C py 257 2.599693 10 N s 233 -2.428464 9 C pz 178 2.346519 7 C py 338 1.932316 13 C s 231 -1.859701 9 C px Vector 64 Occ=0.000000D+00 E= 1.839580D-01 MO Center= 3.1D+00, 4.2D-02, 7.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.184524 4 C s 149 -18.137653 6 C s 150 10.893858 6 C px 392 -8.121389 16 H s 231 8.028260 9 C px 97 7.913657 4 C py 96 5.817582 4 C px 177 5.203142 7 C px 41 5.115188 2 N s 340 4.801421 13 C py Vector 65 Occ=0.000000D+00 E= 2.002962D-01 MO Center= 1.1D+00, -9.1D-01, -7.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 1.972277 6 C px 392 -1.859213 16 H s 177 -1.674422 7 C px 125 -1.615427 5 C pz 149 1.551927 6 C s 341 1.452492 13 C pz 41 -1.438208 2 N s 152 1.257024 6 C pz 230 1.063890 9 C s 412 -1.061576 18 H s Vector 66 Occ=0.000000D+00 E= 2.063227D-01 MO Center= 6.3D-01, -1.6D-01, 1.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 5.714494 9 C py 95 5.603954 4 C s 257 -5.299634 10 N s 149 -4.677569 6 C s 178 -3.667160 7 C py 341 2.415201 13 C pz 179 -2.329937 7 C pz 412 -2.145744 18 H s 14 -1.668728 1 O s 203 1.666353 8 O s Vector 67 Occ=0.000000D+00 E= 2.107059D-01 MO Center= 2.1D+00, -1.1D+00, 2.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.935856 6 C s 392 -6.115702 16 H s 150 6.085080 6 C px 177 -5.258007 7 C px 382 -4.989625 15 H s 124 -4.334171 5 C py 340 -3.835744 13 C py 122 2.621016 5 C s 338 2.428998 13 C s 95 -2.415290 4 C s Vector 68 Occ=0.000000D+00 E= 2.132376D-01 MO Center= 8.5D-01, 1.2D+00, 3.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.090178 6 C s 95 -4.301579 4 C s 231 -3.198728 9 C px 177 -2.865584 7 C px 179 2.861871 7 C pz 233 -2.356281 9 C pz 311 -2.061565 12 O s 338 2.041779 13 C s 259 1.786049 10 N py 123 -1.612386 5 C px Vector 69 Occ=0.000000D+00 E= 2.181943D-01 MO Center= 7.3D-01, -1.0D-01, 4.7D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.197717 4 C s 149 -18.136765 6 C s 178 -9.944522 7 C py 340 6.066359 13 C py 257 -5.870488 10 N s 41 -5.837160 2 N s 232 4.797528 9 C py 230 4.749358 9 C s 123 4.234543 5 C px 150 4.218373 6 C px Vector 70 Occ=0.000000D+00 E= 2.320685D-01 MO Center= -1.0D+00, 5.0D-01, -1.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.277192 4 C s 339 -7.345976 13 C px 340 6.062690 13 C py 149 -5.322451 6 C s 412 -4.838501 18 H s 233 -3.694068 9 C pz 341 3.139767 13 C pz 231 2.505215 9 C px 422 -2.237291 19 H s 230 2.041049 9 C s Vector 71 Occ=0.000000D+00 E= 2.327749D-01 MO Center= 6.8D-01, -4.6D-01, -1.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -6.071571 6 C s 95 5.779969 4 C s 179 -4.511020 7 C pz 178 -4.399667 7 C py 233 4.377990 9 C pz 232 4.143352 9 C py 257 -4.081032 10 N s 123 2.894260 5 C px 97 2.845142 4 C py 41 -2.409813 2 N s Vector 72 Occ=0.000000D+00 E= 2.420837D-01 MO Center= -4.5D-01, 4.5D-01, -8.3D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 -7.032706 13 C px 257 6.890632 10 N s 412 -6.892364 18 H s 232 -4.413726 9 C py 233 3.694989 9 C pz 179 -3.159911 7 C pz 149 2.762674 6 C s 178 2.431465 7 C py 284 -2.422268 11 O s 95 -1.897369 4 C s Vector 73 Occ=0.000000D+00 E= 2.433788D-01 MO Center= -3.0D-01, -9.6D-02, 1.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 12.179314 10 N s 232 -9.411251 9 C py 97 -7.767845 4 C py 95 -6.293167 4 C s 41 -5.927170 2 N s 178 5.674895 7 C py 123 -5.522801 5 C px 149 5.528676 6 C s 124 5.256462 5 C py 412 4.514941 18 H s Vector 74 Occ=0.000000D+00 E= 2.494420D-01 MO Center= 1.4D+00, -7.7D-01, 1.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -39.312783 6 C s 95 37.877406 4 C s 177 13.228979 7 C px 178 -10.674686 7 C py 123 10.286413 5 C px 231 10.051887 9 C px 340 8.603399 13 C py 41 -6.225108 2 N s 257 5.672116 10 N s 341 5.468780 13 C pz Vector 75 Occ=0.000000D+00 E= 2.527484D-01 MO Center= 8.8D-01, -7.8D-01, 1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -10.155607 4 C s 41 9.238295 2 N s 124 -9.049914 5 C py 149 7.251416 6 C s 382 -6.841336 15 H s 340 -6.701773 13 C py 151 5.533357 6 C py 150 -4.857320 6 C px 392 3.965582 16 H s 97 3.724409 4 C py Vector 76 Occ=0.000000D+00 E= 2.586043D-01 MO Center= -7.7D-02, -4.3D-02, 1.8D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -19.090427 6 C s 95 18.597242 4 C s 340 6.861888 13 C py 231 6.463710 9 C px 311 5.017203 12 O s 341 4.863293 13 C pz 177 4.657267 7 C px 233 4.284696 9 C pz 98 -4.103293 4 C pz 257 -3.872492 10 N s Vector 77 Occ=0.000000D+00 E= 2.666227D-01 MO Center= 3.8D-01, -6.1D-01, -2.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.371875 4 C s 149 -14.089177 6 C s 232 10.997650 9 C py 231 10.217515 9 C px 150 9.309537 6 C px 178 -9.027025 7 C py 392 -7.626816 16 H s 233 7.050895 9 C pz 382 6.437420 15 H s 339 -5.841634 13 C px Vector 78 Occ=0.000000D+00 E= 2.683975D-01 MO Center= -5.8D-01, -3.9D-01, -3.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -20.321458 6 C s 95 19.434470 4 C s 340 9.350702 13 C py 233 7.926516 9 C pz 341 -7.569218 13 C pz 98 6.798882 4 C pz 177 6.815297 7 C px 41 5.069441 2 N s 124 4.960299 5 C py 178 -4.762623 7 C py Vector 79 Occ=0.000000D+00 E= 2.703668D-01 MO Center= 1.6D+00, -1.0D+00, -3.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.580032 4 C s 149 -10.518484 6 C s 125 7.563374 5 C pz 98 -6.865997 4 C pz 341 5.631386 13 C pz 152 -5.468867 6 C pz 178 -5.326651 7 C py 179 5.327135 7 C pz 232 5.287209 9 C py 150 4.635891 6 C px Vector 80 Occ=0.000000D+00 E= 2.819346D-01 MO Center= 5.8D-01, -1.5D-01, 3.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -10.890552 6 C s 95 10.680727 4 C s 177 10.687934 7 C px 123 6.591469 5 C px 150 -6.561675 6 C px 96 -5.901657 4 C px 124 4.519616 5 C py 258 4.125374 10 N px 231 -3.532215 9 C px 42 3.445695 2 N px Vector 81 Occ=0.000000D+00 E= 2.889311D-01 MO Center= 1.1D+00, -2.5D-02, 5.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.510135 6 C s 177 -6.940703 7 C px 95 -6.771090 4 C s 392 -6.609203 16 H s 150 6.431713 6 C px 41 6.321562 2 N s 14 -3.911503 1 O s 284 3.546985 11 O s 203 3.312804 8 O s 311 -3.241487 12 O s Vector 82 Occ=0.000000D+00 E= 3.020644D-01 MO Center= -1.1D+00, -2.3D-01, -3.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.757231 4 C s 340 13.748206 13 C py 149 -12.810416 6 C s 42 -10.077712 2 N px 257 -9.919568 10 N s 68 -8.971650 3 O s 284 8.096747 11 O s 96 6.543148 4 C px 258 6.436468 10 N px 341 6.392143 13 C pz Vector 83 Occ=0.000000D+00 E= 3.059817D-01 MO Center= -4.2D-01, -5.3D-03, 2.8D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -75.087610 6 C s 95 73.490425 4 C s 178 -25.054273 7 C py 231 23.447935 9 C px 177 18.043004 7 C px 232 16.961429 9 C py 340 15.306237 13 C py 123 14.158387 5 C px 233 12.423767 9 C pz 230 9.822738 9 C s Vector 84 Occ=0.000000D+00 E= 3.173509D-01 MO Center= 6.1D-01, 3.0D-01, 2.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.390069 10 N s 232 -8.135858 9 C py 311 -5.752810 12 O s 233 -3.681156 9 C pz 124 -3.565659 5 C py 150 3.250899 6 C px 341 3.035492 13 C pz 259 3.010879 10 N py 392 -2.683780 16 H s 260 2.621973 10 N pz Vector 85 Occ=0.000000D+00 E= 3.226048D-01 MO Center= 2.4D-01, -1.5D-01, -3.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 23.159595 6 C s 95 -17.483087 4 C s 231 -12.869484 9 C px 41 -11.547282 2 N s 97 -9.455533 4 C py 257 -8.766265 10 N s 96 -6.825344 4 C px 150 -5.496033 6 C px 340 -4.144412 13 C py 338 4.041673 13 C s Vector 86 Occ=0.000000D+00 E= 3.280944D-01 MO Center= 2.5D-01, -8.8D-01, 3.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 12.719342 2 N s 97 12.495236 4 C py 232 8.953127 9 C py 340 -7.534357 13 C py 257 -7.078427 10 N s 14 -6.383467 1 O s 43 -5.152712 2 N py 124 -5.167466 5 C py 231 -4.057433 9 C px 98 3.427259 4 C pz Vector 87 Occ=0.000000D+00 E= 3.297058D-01 MO Center= -5.6D-02, -3.6D-01, 4.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.959649 4 C s 149 -12.212010 6 C s 41 -8.383664 2 N s 257 -7.067101 10 N s 150 5.954941 6 C px 340 5.641896 13 C py 178 -5.080761 7 C py 232 4.900110 9 C py 231 4.855085 9 C px 230 4.311310 9 C s Vector 88 Occ=0.000000D+00 E= 3.403169D-01 MO Center= 8.3D-02, 1.9D-01, -2.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.291429 4 C py 257 -13.344183 10 N s 232 12.654971 9 C py 41 12.496561 2 N s 149 -11.162676 6 C s 95 10.687518 4 C s 311 6.223422 12 O s 233 5.908050 9 C pz 96 5.039926 4 C px 340 -4.911438 13 C py Vector 89 Occ=0.000000D+00 E= 3.491848D-01 MO Center= -1.8D-01, -5.7D-01, -5.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 6.350546 6 C px 231 5.340776 9 C px 124 -4.211725 5 C py 257 3.416294 10 N s 392 -3.432495 16 H s 258 -3.373659 10 N px 149 -3.312038 6 C s 177 -3.153506 7 C px 95 3.097589 4 C s 284 -3.074918 11 O s Vector 90 Occ=0.000000D+00 E= 3.547308D-01 MO Center= -3.2D-01, -7.2D-02, -5.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.701508 10 N s 340 -4.726782 13 C py 95 -3.620410 4 C s 41 -3.188584 2 N s 149 3.174112 6 C s 98 -1.969431 4 C pz 232 -1.590336 9 C py 150 1.510352 6 C px 43 -1.459257 2 N py 124 -1.399877 5 C py Vector 91 Occ=0.000000D+00 E= 3.620058D-01 MO Center= 1.4D-01, 1.6D-01, -4.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 25.765399 4 C s 149 -23.263802 6 C s 340 10.807856 13 C py 150 10.560712 6 C px 97 7.684626 4 C py 96 7.517493 4 C px 231 7.483242 9 C px 42 -7.000904 2 N px 68 -5.779706 3 O s 178 -5.533527 7 C py Vector 92 Occ=0.000000D+00 E= 3.656244D-01 MO Center= -4.7D-01, 5.4D-02, -3.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 8.736764 9 C py 41 8.595145 2 N s 149 -7.614646 6 C s 95 7.522606 4 C s 98 6.800691 4 C pz 97 6.320671 4 C py 178 -5.402908 7 C py 257 -4.377632 10 N s 259 -4.314605 10 N py 150 3.526344 6 C px Vector 93 Occ=0.000000D+00 E= 3.728021D-01 MO Center= 8.3D-02, 8.2D-01, 5.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 14.546084 10 N s 232 -6.852541 9 C py 41 5.723407 2 N s 284 -5.573379 11 O s 231 5.217092 9 C px 178 4.706948 7 C py 179 3.876874 7 C pz 258 -3.559113 10 N px 233 -3.503658 9 C pz 230 -3.095381 9 C s Vector 94 Occ=0.000000D+00 E= 3.796455D-01 MO Center= 1.1D-01, 1.9D-01, -1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 26.154080 6 C s 95 -22.265778 4 C s 177 -12.553144 7 C px 340 -10.591140 13 C py 178 7.835797 7 C py 257 -7.529820 10 N s 123 -6.419221 5 C px 258 -4.911285 10 N px 311 4.592831 12 O s 231 -4.191387 9 C px Vector 95 Occ=0.000000D+00 E= 3.846367D-01 MO Center= 2.3D-01, 8.2D-01, 2.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.984041 4 C s 149 -10.399523 6 C s 340 5.884210 13 C py 177 4.616377 7 C px 41 -3.598357 2 N s 150 3.124827 6 C px 311 -3.128162 12 O s 260 2.702169 10 N pz 172 2.199506 7 C s 231 2.080414 9 C px Vector 96 Occ=0.000000D+00 E= 3.898183D-01 MO Center= 1.7D-01, 6.9D-01, 2.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.402988 4 C s 340 8.289511 13 C py 149 -6.162495 6 C s 177 5.297891 7 C px 232 -4.492084 9 C py 341 -3.854097 13 C pz 150 3.280366 6 C px 233 3.074372 9 C pz 339 2.835532 13 C px 392 -2.726221 16 H s Vector 97 Occ=0.000000D+00 E= 3.936498D-01 MO Center= 4.6D-01, -8.5D-02, 3.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.029858 4 C s 149 -6.555334 6 C s 340 6.001683 13 C py 41 4.230198 2 N s 124 4.214826 5 C py 178 -3.908179 7 C py 382 3.343093 15 H s 179 -3.152591 7 C pz 150 3.074071 6 C px 258 2.997988 10 N px Vector 98 Occ=0.000000D+00 E= 3.986415D-01 MO Center= 5.2D-01, -5.2D-01, 3.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.808067 6 C s 124 5.874086 5 C py 150 5.303704 6 C px 382 5.191133 15 H s 123 -4.947672 5 C px 392 -4.143906 16 H s 95 -3.814556 4 C s 177 -3.808655 7 C px 179 3.186473 7 C pz 381 2.812235 15 H s Vector 99 Occ=0.000000D+00 E= 4.047101D-01 MO Center= 2.4D-01, 2.2D-01, 3.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -15.240026 6 C s 95 13.856702 4 C s 257 10.840217 10 N s 97 6.856729 4 C py 177 6.829923 7 C px 98 5.251696 4 C pz 150 5.132835 6 C px 231 4.826659 9 C px 233 4.725309 9 C pz 43 -3.618443 2 N py Vector 100 Occ=0.000000D+00 E= 4.100131D-01 MO Center= 1.8D-01, -3.6D-01, 1.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.940698 4 C s 340 12.598297 13 C py 149 -12.101894 6 C s 124 7.099063 5 C py 177 7.028559 7 C px 151 -6.861349 6 C py 41 -6.060077 2 N s 232 -5.831967 9 C py 150 5.310009 6 C px 97 -4.631463 4 C py Vector 101 Occ=0.000000D+00 E= 4.146084D-01 MO Center= 3.0D-02, 6.7D-01, 1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -7.984777 6 C s 95 7.272756 4 C s 339 -6.002294 13 C px 150 -4.469311 6 C px 412 -3.514296 18 H s 260 -3.444285 10 N pz 340 3.292140 13 C py 392 3.197453 16 H s 311 3.160391 12 O s 177 2.812113 7 C px Vector 102 Occ=0.000000D+00 E= 4.185026D-01 MO Center= 4.7D-02, -8.1D-01, -1.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 11.184565 6 C px 231 11.077242 9 C px 149 -9.674417 6 C s 95 8.100434 4 C s 392 -6.523672 16 H s 257 6.440168 10 N s 338 -5.515015 13 C s 124 5.487567 5 C py 382 4.486107 15 H s 96 4.289990 4 C px Vector 103 Occ=0.000000D+00 E= 4.265406D-01 MO Center= -5.1D-02, -2.3D-02, 1.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 56.374943 4 C s 149 -51.962947 6 C s 178 -19.712221 7 C py 232 19.139268 9 C py 41 -18.143374 2 N s 177 14.327534 7 C px 231 13.507735 9 C px 230 9.659410 9 C s 97 8.695594 4 C py 341 7.385931 13 C pz Vector 104 Occ=0.000000D+00 E= 4.319548D-01 MO Center= -8.9D-02, -5.0D-01, -3.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 11.276755 2 N px 123 8.791186 5 C px 68 7.976774 3 O s 96 -7.651273 4 C px 149 -7.421789 6 C s 43 -7.133579 2 N py 14 -6.773341 1 O s 95 6.758075 4 C s 178 -6.360850 7 C py 232 6.008358 9 C py Vector 105 Occ=0.000000D+00 E= 4.338442D-01 MO Center= -1.9D-01, 1.0D+00, 3.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 30.781472 4 C s 149 -29.653695 6 C s 231 15.585289 9 C px 258 -10.286790 10 N px 233 10.160264 9 C pz 178 -9.955400 7 C py 150 9.344880 6 C px 260 -7.968233 10 N pz 232 7.594718 9 C py 311 7.603648 12 O s Vector 106 Occ=0.000000D+00 E= 4.409503D-01 MO Center= 2.0D-01, -7.7D-01, -1.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 33.616002 6 C s 95 -30.321487 4 C s 177 -13.866942 7 C px 123 -11.030875 5 C px 178 10.050227 7 C py 340 -8.075270 13 C py 233 -7.913717 9 C pz 150 7.495223 6 C px 231 -6.461573 9 C px 392 -6.173050 16 H s Vector 107 Occ=0.000000D+00 E= 4.449369D-01 MO Center= 5.5D-02, -5.0D-01, -3.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 7.099149 4 C pz 203 -6.716613 8 O s 177 6.397008 7 C px 44 -5.533468 2 N pz 150 -5.549616 6 C px 149 -4.777181 6 C s 259 -4.311021 10 N py 340 3.886548 13 C py 341 -3.856629 13 C pz 392 3.788728 16 H s Vector 108 Occ=0.000000D+00 E= 4.473410D-01 MO Center= 7.4D-02, -3.3D-01, 5.1D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.619112 4 C s 149 -6.435928 6 C s 177 4.820346 7 C px 232 4.291078 9 C py 124 3.788409 5 C py 382 3.555127 15 H s 179 3.398209 7 C pz 259 -3.175629 10 N py 341 2.754751 13 C pz 98 -2.651297 4 C pz Vector 109 Occ=0.000000D+00 E= 4.557042D-01 MO Center= -3.2D-01, 2.6D-01, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.313215 6 C s 95 -9.495820 4 C s 340 6.946155 13 C py 232 -6.644690 9 C py 97 -6.600150 4 C py 233 -6.568704 9 C pz 257 -5.001388 10 N s 231 -4.451969 9 C px 178 4.392471 7 C py 203 4.097137 8 O s Vector 110 Occ=0.000000D+00 E= 4.584367D-01 MO Center= 2.6D-01, -1.0D-01, 4.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 18.810526 6 C s 95 -14.594073 4 C s 124 -9.615287 5 C py 203 -8.634747 8 O s 233 -8.076148 9 C pz 340 -7.714955 13 C py 177 -6.748300 7 C px 178 6.191130 7 C py 382 -5.545792 15 H s 338 5.151457 13 C s Vector 111 Occ=0.000000D+00 E= 4.678926D-01 MO Center= -4.8D-01, 4.8D-01, -4.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 9.046335 13 C px 231 -8.196525 9 C px 179 5.868758 7 C pz 177 4.562333 7 C px 43 -4.372613 2 N py 68 4.153944 3 O s 258 4.114861 10 N px 259 -4.114162 10 N py 233 -4.049855 9 C pz 95 -3.945686 4 C s Vector 112 Occ=0.000000D+00 E= 4.739737D-01 MO Center= -1.2D-01, -4.1D-02, 1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.567264 4 C s 149 -11.351134 6 C s 258 -7.096132 10 N px 150 6.710951 6 C px 42 -6.571629 2 N px 96 6.136650 4 C px 231 6.112445 9 C px 151 -5.554029 6 C py 284 -5.419228 11 O s 98 5.307636 4 C pz Vector 113 Occ=0.000000D+00 E= 4.797281D-01 MO Center= -3.4D-01, 4.2D-01, 3.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 -9.129068 9 C py 95 8.559409 4 C s 259 8.079661 10 N py 149 -7.409139 6 C s 340 7.179189 13 C py 177 5.389258 7 C px 311 -4.123291 12 O s 338 4.024322 13 C s 43 -3.829150 2 N py 339 3.618063 13 C px Vector 114 Occ=0.000000D+00 E= 4.845567D-01 MO Center= -7.0D-01, -8.5D-03, -3.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -58.547229 6 C s 95 56.387293 4 C s 231 26.404817 9 C px 340 17.143681 13 C py 178 -17.041938 7 C py 150 11.564791 6 C px 232 10.276547 9 C py 177 9.852466 7 C px 338 -8.676371 13 C s 96 7.787231 4 C px Vector 115 Occ=0.000000D+00 E= 4.861752D-01 MO Center= 5.4D-01, 1.3D+00, 5.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 178 10.274673 7 C py 95 -8.299367 4 C s 203 -7.039811 8 O s 149 6.810057 6 C s 232 -6.416976 9 C py 123 -4.452033 5 C px 124 4.464782 5 C py 230 -3.837587 9 C s 257 3.669169 10 N s 382 3.217559 15 H s Vector 116 Occ=0.000000D+00 E= 4.950998D-01 MO Center= -1.5D-01, -1.5D-01, -3.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.393899 6 C s 95 -7.907776 4 C s 203 6.533662 8 O s 42 -4.472188 2 N px 177 -4.341504 7 C px 124 -4.297443 5 C py 340 -3.991732 13 C py 341 -3.952650 13 C pz 401 -3.954291 17 H s 231 -3.727728 9 C px Vector 117 Occ=0.000000D+00 E= 5.068026D-01 MO Center= -2.6D-01, -4.4D-01, -5.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.763432 2 N py 340 6.529887 13 C py 14 6.291981 1 O s 421 -5.412696 19 H s 97 -4.628633 4 C py 260 4.634657 10 N pz 95 4.119304 4 C s 41 -3.967049 2 N s 232 -3.678712 9 C py 365 3.594790 14 O s Vector 118 Occ=0.000000D+00 E= 5.113411D-01 MO Center= -4.0D-01, -6.1D-01, -6.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 28.127125 4 C s 149 -27.918836 6 C s 177 11.475755 7 C px 232 10.969685 9 C py 97 10.557802 4 C py 43 -7.945000 2 N py 178 -7.334009 7 C py 233 6.445873 9 C pz 14 -5.390766 1 O s 123 5.263760 5 C px Vector 119 Occ=0.000000D+00 E= 5.181383D-01 MO Center= 1.5D-01, 2.1D-02, -4.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 9.830278 13 C py 97 -6.821707 4 C py 203 -6.291197 8 O s 95 6.017183 4 C s 41 -5.824185 2 N s 96 -5.720981 4 C px 68 5.449714 3 O s 42 5.275122 2 N px 177 5.183412 7 C px 124 5.116603 5 C py Vector 120 Occ=0.000000D+00 E= 5.341896D-01 MO Center= 2.9D-01, 1.3D+00, 7.1D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 28.105365 4 C s 149 -23.826442 6 C s 257 -17.381783 10 N s 232 16.004101 9 C py 178 -11.199365 7 C py 259 -8.999058 10 N py 233 8.410552 9 C pz 311 8.343495 12 O s 150 6.603081 6 C px 230 6.416904 9 C s Vector 121 Occ=0.000000D+00 E= 5.432175D-01 MO Center= 1.1D-01, 4.6D-02, 2.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 19.355881 4 C s 149 -18.911238 6 C s 257 -10.693393 10 N s 340 8.523210 13 C py 41 8.358997 2 N s 178 -6.316767 7 C py 284 6.321044 11 O s 177 5.848512 7 C px 232 5.785289 9 C py 68 -5.750338 3 O s Vector 122 Occ=0.000000D+00 E= 5.464873D-01 MO Center= -2.1D-01, -6.7D-01, -7.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -40.043123 6 C s 95 39.524087 4 C s 231 12.379058 9 C px 178 -11.999467 7 C py 177 11.551716 7 C px 232 11.416189 9 C py 341 8.500631 13 C pz 233 7.623753 9 C pz 365 7.633536 14 O s 340 6.658040 13 C py Vector 123 Occ=0.000000D+00 E= 5.546855D-01 MO Center= -7.2D-01, -3.5D-01, -2.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 22.255461 2 N s 14 -9.364749 1 O s 68 -8.555422 3 O s 257 7.923984 10 N s 95 -7.675878 4 C s 284 -6.239880 11 O s 149 5.716067 6 C s 311 -4.261260 12 O s 341 -3.856722 13 C pz 96 3.772630 4 C px Vector 124 Occ=0.000000D+00 E= 5.582388D-01 MO Center= -1.1D+00, -1.1D-01, -3.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 17.236984 10 N s 41 13.864347 2 N s 232 -10.534388 9 C py 95 -7.758553 4 C s 178 7.593502 7 C py 284 -7.031712 11 O s 97 6.855413 4 C py 339 6.639443 13 C px 68 -5.695794 3 O s 42 -4.947719 2 N px Vector 125 Occ=0.000000D+00 E= 5.733480D-01 MO Center= -3.9D-01, 1.1D+00, -6.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 15.521854 14 O s 149 -13.388112 6 C s 257 11.717619 10 N s 95 10.881385 4 C s 231 8.604962 9 C px 421 -8.202046 19 H s 258 -6.177678 10 N px 284 -5.993628 11 O s 340 -5.193150 13 C py 338 -4.751250 13 C s Vector 126 Occ=0.000000D+00 E= 5.809344D-01 MO Center= -3.7D-01, 3.5D-01, -3.0D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 28.203633 10 N s 41 -17.705524 2 N s 232 -13.297621 9 C py 284 -12.426646 11 O s 311 -10.855571 12 O s 14 10.131523 1 O s 97 -9.447235 4 C py 259 5.657870 10 N py 43 5.177638 2 N py 68 4.322601 3 O s Vector 127 Occ=0.000000D+00 E= 5.995926D-01 MO Center= 3.4D-01, -2.3D-01, 2.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -36.746875 6 C s 95 35.713013 4 C s 41 -16.899248 2 N s 178 -12.386368 7 C py 232 11.520041 9 C py 231 10.909227 9 C px 68 8.594813 3 O s 177 8.093626 7 C px 311 7.785561 12 O s 233 6.152652 9 C pz Vector 128 Occ=0.000000D+00 E= 6.221188D-01 MO Center= 1.1D+00, -2.6D-01, 1.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 12.363105 6 C s 95 -10.790048 4 C s 284 6.576611 11 O s 68 -5.609494 3 O s 232 -5.459621 9 C py 14 5.219857 1 O s 311 -4.929810 12 O s 43 4.904059 2 N py 97 -4.631797 4 C py 42 -4.484395 2 N px Vector 129 Occ=0.000000D+00 E= 6.377557D-01 MO Center= 5.0D-01, -2.4D-01, 3.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -12.693973 12 O s 68 12.230731 3 O s 149 -12.061227 6 C s 42 9.879282 2 N px 257 9.432382 10 N s 95 9.203749 4 C s 177 7.942403 7 C px 258 7.784681 10 N px 14 -7.478469 1 O s 150 -6.208790 6 C px Vector 130 Occ=0.000000D+00 E= 6.443440D-01 MO Center= 7.3D-01, 7.6D-01, 4.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 15.393067 12 O s 284 -11.738509 11 O s 258 -9.258115 10 N px 260 -7.976307 10 N pz 340 -7.334986 13 C py 97 6.896420 4 C py 41 6.357354 2 N s 259 -5.990695 10 N py 232 5.437298 9 C py 68 -4.717993 3 O s Vector 131 Occ=0.000000D+00 E= 6.481134D-01 MO Center= 5.8D-01, -8.6D-01, 2.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.431322 3 O s 150 9.759154 6 C px 42 7.865523 2 N px 14 -7.138964 1 O s 43 -6.518231 2 N py 392 -6.477720 16 H s 41 -5.796378 2 N s 95 5.728517 4 C s 118 5.521789 5 C s 145 -5.547150 6 C s Vector 132 Occ=0.000000D+00 E= 6.635730D-01 MO Center= 5.8D-01, 2.1D-01, -2.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 6.507176 13 C py 257 5.476316 10 N s 95 5.352704 4 C s 149 -5.137967 6 C s 150 4.984360 6 C px 68 -4.642826 3 O s 42 -4.467887 2 N px 41 4.113447 2 N s 311 -4.031727 12 O s 96 3.252421 4 C px Vector 133 Occ=0.000000D+00 E= 6.754210D-01 MO Center= 5.7D-01, -1.3D-01, 8.9D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 7.861982 11 O s 340 -7.421776 13 C py 257 -6.318051 10 N s 14 -5.776861 1 O s 97 5.130843 4 C py 43 -4.889532 2 N py 232 4.674771 9 C py 68 4.512234 3 O s 149 4.446959 6 C s 42 4.254999 2 N px Vector 134 Occ=0.000000D+00 E= 6.820503D-01 MO Center= 2.2D-02, 3.2D-01, 4.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 25.683592 4 C s 149 -25.681862 6 C s 311 -13.755819 12 O s 284 13.326470 11 O s 68 -11.706907 3 O s 14 11.571581 1 O s 340 11.551957 13 C py 42 -9.985922 2 N px 178 -9.982387 7 C py 258 9.684768 10 N px Vector 135 Occ=0.000000D+00 E= 6.870763D-01 MO Center= 4.7D-01, -9.8D-01, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 15.820011 1 O s 149 14.826385 6 C s 95 -13.391825 4 C s 68 -12.093932 3 O s 42 -10.359691 2 N px 43 9.431057 2 N py 178 6.560583 7 C py 232 -6.493172 9 C py 123 -6.357777 5 C px 97 -5.919681 4 C py Vector 136 Occ=0.000000D+00 E= 6.963744D-01 MO Center= 2.6D-01, -5.8D-01, -1.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -17.127157 6 C s 95 16.175789 4 C s 97 7.892317 4 C py 14 -7.640852 1 O s 41 5.716957 2 N s 421 -5.519531 19 H s 232 5.474717 9 C py 178 -5.008953 7 C py 123 4.731362 5 C px 231 4.461104 9 C px Vector 137 Occ=0.000000D+00 E= 7.002130D-01 MO Center= 1.1D+00, -5.5D-01, 1.5D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.817037 2 N s 149 -7.843828 6 C s 95 7.546667 4 C s 232 6.119692 9 C py 97 5.691628 4 C py 257 -4.771345 10 N s 311 4.183708 12 O s 98 4.043958 4 C pz 14 -3.686690 1 O s 233 3.438288 9 C pz Vector 138 Occ=0.000000D+00 E= 7.109057D-01 MO Center= 4.0D-01, 5.4D-01, 3.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.150667 6 C s 95 -9.013044 4 C s 41 -7.940331 2 N s 257 -5.339671 10 N s 177 -4.716320 7 C px 97 -4.653689 4 C py 336 -3.958237 13 C py 68 3.333172 3 O s 284 3.347063 11 O s 340 -3.161960 13 C py Vector 139 Occ=0.000000D+00 E= 7.202979D-01 MO Center= 4.4D-01, -5.9D-01, 1.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 -6.880903 13 C py 41 6.692521 2 N s 95 -6.188445 4 C s 14 -5.636491 1 O s 311 4.833162 12 O s 43 -4.610565 2 N py 258 -4.491027 10 N px 97 4.325430 4 C py 177 -4.044740 7 C px 149 3.566626 6 C s Vector 140 Occ=0.000000D+00 E= 7.239933D-01 MO Center= 1.0D+00, 3.5D-01, 4.0D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 231 6.063417 9 C px 118 -5.383971 5 C s 177 -3.949675 7 C px 258 -3.690599 10 N px 150 3.570961 6 C px 145 3.511775 6 C s 120 -3.010552 5 C py 147 -3.023145 6 C py 96 2.954899 4 C px 257 2.928652 10 N s Vector 141 Occ=0.000000D+00 E= 7.471555D-01 MO Center= 1.9D-01, -1.4D-01, 1.8D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.544004 4 C s 149 -18.620491 6 C s 340 9.147943 13 C py 257 -8.905471 10 N s 177 7.836532 7 C px 284 5.728839 11 O s 178 -5.532390 7 C py 232 4.555600 9 C py 41 -4.317692 2 N s 258 4.174132 10 N px Vector 142 Occ=0.000000D+00 E= 7.529383D-01 MO Center= 1.0D+00, -3.6D-01, 1.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.239142 4 C s 14 5.685077 1 O s 149 -5.440022 6 C s 42 -4.200923 2 N px 172 -4.122763 7 C s 124 4.091692 5 C py 43 3.628567 2 N py 91 3.607390 4 C s 147 3.434059 6 C py 68 -3.382418 3 O s Vector 143 Occ=0.000000D+00 E= 7.597195D-01 MO Center= 1.1D-02, -3.7D-02, -1.2D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.066993 4 C s 149 -12.951143 6 C s 340 9.280376 13 C py 68 -5.895634 3 O s 14 4.998691 1 O s 42 -4.909636 2 N px 177 3.943743 7 C px 231 3.954784 9 C px 150 3.385257 6 C px 339 -3.281680 13 C px Vector 144 Occ=0.000000D+00 E= 7.775122D-01 MO Center= 9.4D-02, -8.9D-02, -2.7D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.885599 4 C s 149 -14.591917 6 C s 284 8.239124 11 O s 177 8.089357 7 C px 41 -7.395793 2 N s 311 -6.736766 12 O s 340 6.638271 13 C py 258 6.189099 10 N px 260 5.322293 10 N pz 150 -4.815385 6 C px Vector 145 Occ=0.000000D+00 E= 7.898483D-01 MO Center= -3.0D-01, -2.1D-01, 1.6D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.002303 6 C s 95 -5.897367 4 C s 411 -5.859307 18 H s 97 4.811029 4 C py 233 -4.784883 9 C pz 177 -4.450085 7 C px 41 4.370322 2 N s 340 -4.129004 13 C py 339 -3.915380 13 C px 232 -3.847624 9 C py Vector 146 Occ=0.000000D+00 E= 7.980422D-01 MO Center= -9.9D-02, 1.7D-01, -1.5D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.838809 10 N s 233 4.270885 9 C pz 260 -4.026599 10 N pz 149 -4.006042 6 C s 259 -3.682266 10 N py 284 -3.386400 11 O s 228 -3.339131 9 C py 338 -3.338110 13 C s 341 -3.159337 13 C pz 172 -2.890676 7 C s Vector 147 Occ=0.000000D+00 E= 8.052110D-01 MO Center= 5.6D-01, -6.4D-01, 1.8D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.048429 10 N s 41 4.808086 2 N s 227 4.398256 9 C px 232 -3.342628 9 C py 411 -2.837409 18 H s 93 2.813895 4 C py 172 -2.700506 7 C s 341 2.664559 13 C pz 421 -2.596614 19 H s 173 2.557362 7 C px Vector 148 Occ=0.000000D+00 E= 8.103242D-01 MO Center= 8.9D-01, -7.9D-01, -5.5D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.182272 2 N s 97 6.678930 4 C py 124 -5.475772 5 C py 340 -5.051268 13 C py 381 -4.069910 15 H s 14 -3.751839 1 O s 123 3.635017 5 C px 150 -3.601808 6 C px 232 3.366437 9 C py 151 3.242755 6 C py Vector 149 Occ=0.000000D+00 E= 8.275576D-01 MO Center= 6.7D-01, -5.5D-01, 1.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.483137 10 N s 124 -5.843759 5 C py 381 -4.850198 15 H s 120 -4.241464 5 C py 365 -3.223854 14 O s 41 3.199801 2 N s 382 -3.210179 15 H s 123 3.093355 5 C px 226 3.012727 9 C s 232 -2.834250 9 C py Vector 150 Occ=0.000000D+00 E= 8.311710D-01 MO Center= -1.8D-01, -5.2D-02, -4.8D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.000311 13 C s 227 2.943160 9 C px 257 2.785089 10 N s 172 -2.449694 7 C s 411 -2.112972 18 H s 150 -1.981032 6 C px 253 1.842905 10 N s 120 -1.659157 5 C py 260 -1.646666 10 N pz 340 -1.570988 13 C py Vector 151 Occ=0.000000D+00 E= 8.454162D-01 MO Center= 8.8D-01, -4.1D-01, -4.5D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 9.939761 6 C px 95 8.793132 4 C s 149 -6.721442 6 C s 146 5.308796 6 C px 392 -5.248009 16 H s 123 -5.191762 5 C px 145 -5.136756 6 C s 42 -5.087315 2 N px 93 -4.738888 4 C py 391 -4.691260 16 H s Vector 152 Occ=0.000000D+00 E= 8.564484D-01 MO Center= 1.7D+00, 4.7D-01, 5.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 9.867174 6 C px 95 8.394097 4 C s 231 8.169528 9 C px 149 -6.715107 6 C s 145 4.491229 6 C s 392 -4.337977 16 H s 391 -4.170179 16 H s 258 -3.553581 10 N px 96 3.334721 4 C px 118 3.115645 5 C s Vector 153 Occ=0.000000D+00 E= 8.754189D-01 MO Center= 1.2D+00, 7.4D-01, 7.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.596250 10 N s 95 -4.249272 4 C s 150 -3.564215 6 C px 97 -3.061530 4 C py 149 3.070991 6 C s 124 2.985751 5 C py 259 -2.938245 10 N py 258 2.679013 10 N px 228 -2.554173 9 C py 253 2.494942 10 N s Vector 154 Occ=0.000000D+00 E= 8.856105D-01 MO Center= 6.0D-01, 1.5D-01, 5.6D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.495711 6 C s 41 5.203913 2 N s 227 -4.976445 9 C px 173 -4.420638 7 C px 365 -4.401175 14 O s 68 -3.108485 3 O s 229 -3.091778 9 C pz 95 2.809367 4 C s 336 -2.640328 13 C py 421 2.230184 19 H s Vector 155 Occ=0.000000D+00 E= 9.003756D-01 MO Center= 1.4D+00, -7.5D-01, 2.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.298614 6 C s 119 -5.471385 5 C px 147 -5.370510 6 C py 124 -4.008401 5 C py 92 -3.310846 4 C px 284 -3.251631 11 O s 118 -3.028803 5 C s 150 2.914252 6 C px 258 -2.914510 10 N px 336 2.781532 13 C py Vector 156 Occ=0.000000D+00 E= 9.070647D-01 MO Center= 9.4D-01, -3.4D-01, 7.3D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 12.088195 6 C s 95 -10.533850 4 C s 227 -8.303676 9 C px 118 7.514585 5 C s 257 -7.046897 10 N s 173 -6.549059 7 C px 177 -6.581671 7 C px 147 5.597700 6 C py 91 -5.176654 4 C s 203 4.946006 8 O s Vector 157 Occ=0.000000D+00 E= 9.287720D-01 MO Center= 7.9D-01, 7.3D-01, 4.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.836172 10 N s 226 -7.549718 9 C s 95 -7.114998 4 C s 232 -6.510692 9 C py 149 4.829330 6 C s 311 -4.423518 12 O s 233 -2.905733 9 C pz 97 -2.818281 4 C py 178 2.611216 7 C py 145 2.376243 6 C s Vector 158 Occ=0.000000D+00 E= 9.352281D-01 MO Center= 1.1D+00, -4.2D-01, 7.6D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -16.865138 6 C s 95 16.088521 4 C s 118 10.943796 5 C s 257 7.525127 10 N s 231 7.334004 9 C px 150 7.246140 6 C px 92 -6.513409 4 C px 172 -6.107383 7 C s 226 -5.357133 9 C s 334 -4.690758 13 C s Vector 159 Occ=0.000000D+00 E= 9.472442D-01 MO Center= -8.5D-02, -3.6D-01, -5.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.263491 4 C s 149 -13.962743 6 C s 41 -10.247821 2 N s 118 7.872160 5 C s 92 -7.489946 4 C px 91 6.014427 4 C s 336 5.339777 13 C py 145 -5.228378 6 C s 43 -4.793517 2 N py 178 -4.648802 7 C py Vector 160 Occ=0.000000D+00 E= 9.674497D-01 MO Center= 9.0D-01, 2.4D-01, 4.5D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.231196 4 C s 149 -7.365996 6 C s 91 6.476509 4 C s 172 6.151284 7 C s 41 -5.616914 2 N s 177 5.341680 7 C px 203 -5.073715 8 O s 228 -3.741710 9 C py 226 -3.276227 9 C s 119 2.882650 5 C px Vector 161 Occ=0.000000D+00 E= 9.738574D-01 MO Center= 3.4D-01, -1.2D+00, -2.8D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 9.800262 2 N s 91 -9.029303 4 C s 93 7.064077 4 C py 119 -5.101585 5 C px 334 -4.504612 13 C s 92 -4.171944 4 C px 97 4.157316 4 C py 118 3.913637 5 C s 258 -3.329569 10 N px 340 -3.218406 13 C py Vector 162 Occ=0.000000D+00 E= 9.837864D-01 MO Center= 4.0D-01, 7.3D-02, 1.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 12.633688 9 C s 95 8.141097 4 C s 149 -6.911654 6 C s 173 5.799089 7 C px 172 -5.730025 7 C s 91 5.242269 4 C s 232 4.652347 9 C py 257 -4.426758 10 N s 93 4.402259 4 C py 231 3.917909 9 C px Vector 163 Occ=0.000000D+00 E= 9.916765D-01 MO Center= 1.2D+00, 5.9D-02, 2.7D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 173 10.238974 7 C px 95 -9.128041 4 C s 149 7.686904 6 C s 91 -7.425495 4 C s 147 -7.334261 6 C py 203 -6.695073 8 O s 172 6.274206 7 C s 119 -5.997897 5 C px 145 -5.955029 6 C s 93 5.611162 4 C py Vector 164 Occ=0.000000D+00 E= 1.005839D+00 MO Center= 5.0D-02, 7.1D-01, 2.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.900952 6 C s 228 -7.687553 9 C py 118 -6.900550 5 C s 174 6.282768 7 C py 95 -4.876920 4 C s 334 -4.861882 13 C s 149 4.797192 6 C s 92 4.034862 4 C px 203 -3.343217 8 O s 229 -3.333384 9 C pz Vector 165 Occ=0.000000D+00 E= 1.013601D+00 MO Center= 8.2D-02, -2.3D-01, -3.0D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.602262 13 C s 118 -5.128473 5 C s 257 -4.709786 10 N s 232 4.555792 9 C py 92 4.483960 4 C px 93 -3.842680 4 C py 41 -3.486187 2 N s 336 -3.198606 13 C py 340 -3.131583 13 C py 339 -3.096563 13 C px Vector 166 Occ=0.000000D+00 E= 1.019026D+00 MO Center= -1.5D-01, -8.5D-01, -3.5D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -18.866225 6 C s 95 18.466855 4 C s 177 6.190325 7 C px 41 -5.670393 2 N s 178 -5.215281 7 C py 231 5.170612 9 C px 91 5.117203 4 C s 93 -4.148544 4 C py 118 3.884372 5 C s 123 3.896470 5 C px Vector 167 Occ=0.000000D+00 E= 1.027450D+00 MO Center= -6.8D-01, -1.2D-01, 7.3D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -15.760961 6 C s 95 14.896432 4 C s 231 6.171783 9 C px 232 5.138690 9 C py 178 -4.263427 7 C py 177 4.083041 7 C px 98 3.380982 4 C pz 97 3.338263 4 C py 150 3.132282 6 C px 259 -3.018187 10 N py Vector 168 Occ=0.000000D+00 E= 1.030139D+00 MO Center= 9.3D-02, 9.0D-01, 9.9D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 13.799430 6 C s 95 -11.227411 4 C s 257 -7.922861 10 N s 177 -6.553340 7 C px 203 5.420420 8 O s 174 -5.370969 7 C py 340 -4.698721 13 C py 226 4.461869 9 C s 231 -3.740193 9 C px 233 -3.540083 9 C pz Vector 169 Occ=0.000000D+00 E= 1.054327D+00 MO Center= 1.5D-01, 5.9D-01, 5.9D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.476384 7 C s 203 -7.117344 8 O s 174 5.948901 7 C py 227 -4.382785 9 C px 95 4.042341 4 C s 229 -2.860528 9 C pz 149 -2.476631 6 C s 175 2.472803 7 C pz 228 -2.360200 9 C py 199 -2.083747 8 O s Vector 170 Occ=0.000000D+00 E= 1.069628D+00 MO Center= -2.2D-01, -9.9D-01, -1.8D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.078997 2 N s 226 7.341904 9 C s 172 -5.857232 7 C s 95 -5.160843 4 C s 149 4.908854 6 C s 68 -4.236023 3 O s 173 3.372905 7 C px 340 3.262699 13 C py 145 2.985265 6 C s 284 2.737999 11 O s Vector 171 Occ=0.000000D+00 E= 1.090788D+00 MO Center= 2.3D-01, 8.9D-01, 3.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.377820 10 N s 226 6.244044 9 C s 95 -3.930428 4 C s 365 -3.683350 14 O s 334 -3.577774 13 C s 149 3.217324 6 C s 311 -3.046207 12 O s 228 -2.762713 9 C py 145 2.676788 6 C s 337 -2.646252 13 C pz Vector 172 Occ=0.000000D+00 E= 1.096049D+00 MO Center= 5.2D-01, -4.7D-01, -2.2D-03, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.271493 4 C s 149 -11.436105 6 C s 91 -8.580825 4 C s 334 7.943614 13 C s 41 -7.515074 2 N s 178 -5.324153 7 C py 231 4.118099 9 C px 93 -4.050142 4 C py 120 4.032971 5 C py 232 3.990418 9 C py Vector 173 Occ=0.000000D+00 E= 1.114894D+00 MO Center= 5.6D-01, 7.3D-01, 3.4D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.474860 6 C s 118 -8.068201 5 C s 257 6.526253 10 N s 174 6.480330 7 C py 91 5.838099 4 C s 173 -5.786122 7 C px 227 -4.445722 9 C px 334 -4.282571 13 C s 284 -4.223773 11 O s 340 -4.078187 13 C py Vector 174 Occ=0.000000D+00 E= 1.127336D+00 MO Center= 4.2D-01, -1.7D-01, 2.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 8.440901 5 C s 95 6.941206 4 C s 149 -6.920814 6 C s 91 -6.242267 4 C s 119 -3.926392 5 C px 92 -3.798975 4 C px 145 -3.750569 6 C s 340 3.168652 13 C py 41 -3.094501 2 N s 146 2.872983 6 C px Vector 175 Occ=0.000000D+00 E= 1.139266D+00 MO Center= 7.7D-01, -2.6D-01, 5.6D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 13.244067 6 C s 172 -12.722169 7 C s 226 10.123326 9 C s 91 8.780448 4 C s 118 -8.756424 5 C s 146 -7.855772 6 C px 95 7.703966 4 C s 149 -7.035918 6 C s 174 6.917264 7 C py 334 -6.869033 13 C s Vector 176 Occ=0.000000D+00 E= 1.156254D+00 MO Center= 2.7D-01, 6.5D-01, 1.3D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.058241 4 C s 149 -15.068340 6 C s 172 -11.560313 7 C s 226 9.661767 9 C s 178 -6.054334 7 C py 118 -5.913219 5 C s 91 5.872817 4 C s 173 5.486688 7 C px 227 5.262263 9 C px 231 5.012830 9 C px Vector 177 Occ=0.000000D+00 E= 1.161241D+00 MO Center= -5.5D-02, -7.2D-02, -6.7D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 9.498670 13 C s 227 7.061855 9 C px 172 -5.966341 7 C s 174 -4.172287 7 C py 118 4.080152 5 C s 173 4.078446 7 C px 229 3.781580 9 C pz 145 -3.643043 6 C s 91 -3.194959 4 C s 336 3.095694 13 C py Vector 178 Occ=0.000000D+00 E= 1.191684D+00 MO Center= -2.7D-01, 3.8D-01, -4.8D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 13.211815 9 C s 172 -10.432017 7 C s 334 -5.372516 13 C s 95 -4.838703 4 C s 91 4.793600 4 C s 173 4.681685 7 C px 335 -4.453792 13 C px 227 4.383112 9 C px 149 3.481102 6 C s 118 -3.233167 5 C s Vector 179 Occ=0.000000D+00 E= 1.204187D+00 MO Center= 7.7D-03, -3.0D-01, -9.7D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 6.281451 6 C s 172 -4.184510 7 C s 311 -3.623469 12 O s 91 3.290619 4 C s 149 -3.223732 6 C s 95 3.168578 4 C s 226 3.100980 9 C s 334 -3.026963 13 C s 257 3.007727 10 N s 118 -2.848171 5 C s Vector 180 Occ=0.000000D+00 E= 1.214127D+00 MO Center= -5.8D-02, 7.3D-02, -1.0D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 11.528218 5 C s 145 -11.541117 6 C s 120 4.604851 5 C py 146 4.149787 6 C px 92 -4.038634 4 C px 336 3.560015 13 C py 174 -3.299010 7 C py 41 -3.242234 2 N s 253 2.947736 10 N s 227 2.677835 9 C px Vector 181 Occ=0.000000D+00 E= 1.224215D+00 MO Center= -1.5D-01, -3.9D-01, -6.3D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.304582 4 C s 149 -12.015428 6 C s 118 9.971159 5 C s 91 -9.689374 4 C s 145 -7.022612 6 C s 41 -6.082850 2 N s 178 -4.596074 7 C py 231 4.595883 9 C px 120 4.489860 5 C py 226 3.834682 9 C s Vector 182 Occ=0.000000D+00 E= 1.225611D+00 MO Center= -4.6D-01, -7.7D-01, -1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -11.753668 6 C s 95 11.322481 4 C s 37 -5.536629 2 N s 145 -5.330398 6 C s 177 5.108487 7 C px 118 4.791107 5 C s 340 4.036447 13 C py 41 -3.624181 2 N s 14 3.531724 1 O s 124 3.242487 5 C py Vector 183 Occ=0.000000D+00 E= 1.235907D+00 MO Center= -2.4D-01, 1.8D-01, 1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 -5.495023 7 C s 95 5.347733 4 C s 149 -5.087373 6 C s 334 4.568638 13 C s 145 3.326983 6 C s 118 -3.260580 5 C s 226 3.125444 9 C s 340 3.006558 13 C py 311 -2.824984 12 O s 365 -2.389476 14 O s Vector 184 Occ=0.000000D+00 E= 1.242003D+00 MO Center= 3.7D-01, 6.1D-01, 4.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.992290 4 C s 311 3.574259 12 O s 334 -3.364541 13 C s 95 3.023523 4 C s 149 -3.002328 6 C s 14 2.681872 1 O s 93 2.624049 4 C py 203 -2.544314 8 O s 227 2.553082 9 C px 41 -2.393579 2 N s Vector 185 Occ=0.000000D+00 E= 1.252929D+00 MO Center= 7.2D-01, 8.9D-01, 5.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -14.435841 6 C s 95 13.988711 4 C s 172 -9.190486 7 C s 178 -8.342972 7 C py 232 7.816778 9 C py 257 -4.711379 10 N s 203 4.262694 8 O s 231 4.125431 9 C px 365 4.049065 14 O s 145 3.598727 6 C s Vector 186 Occ=0.000000D+00 E= 1.255068D+00 MO Center= -3.9D-01, -1.2D+00, -2.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.610612 6 C s 118 -9.101001 5 C s 91 8.741368 4 C s 149 -7.756994 6 C s 95 6.678878 4 C s 334 -6.016701 13 C s 37 -4.196936 2 N s 172 -4.035535 7 C s 146 -3.624223 6 C px 231 3.527942 9 C px Vector 187 Occ=0.000000D+00 E= 1.256179D+00 MO Center= -2.6D-01, -1.0D+00, -3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -9.838812 5 C s 91 9.183102 4 C s 145 7.336372 6 C s 340 3.512145 13 C py 92 3.395411 4 C px 146 -3.338129 6 C px 172 -3.313282 7 C s 119 3.239707 5 C px 120 -3.141220 5 C py 334 -3.023998 13 C s Vector 188 Occ=0.000000D+00 E= 1.264907D+00 MO Center= -2.4D-01, -4.7D-01, -3.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 5.863486 9 C s 173 5.045625 7 C px 149 -4.943515 6 C s 227 4.428164 9 C px 95 4.305105 4 C s 177 3.946245 7 C px 92 -3.508044 4 C px 257 3.361194 10 N s 203 -3.322057 8 O s 172 -3.186935 7 C s Vector 189 Occ=0.000000D+00 E= 1.277087D+00 MO Center= 4.1D-01, 2.3D-01, 1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.662070 6 C s 149 -5.799571 6 C s 95 5.370183 4 C s 118 -5.259761 5 C s 119 -4.921739 5 C px 203 -4.315993 8 O s 68 4.278720 3 O s 174 4.285546 7 C py 120 -4.101862 5 C py 14 -4.027556 1 O s Vector 190 Occ=0.000000D+00 E= 1.279743D+00 MO Center= 8.9D-01, 6.5D-01, 4.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -15.132285 6 C s 95 14.089545 4 C s 231 6.480639 9 C px 14 4.830295 1 O s 178 -4.742318 7 C py 233 4.742410 9 C pz 145 -4.380988 6 C s 179 -4.224320 7 C pz 91 4.012875 4 C s 365 3.939582 14 O s Vector 191 Occ=0.000000D+00 E= 1.287356D+00 MO Center= -2.1D-01, 2.2D-02, -8.6D-04, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.592198 4 C s 149 -15.707888 6 C s 145 8.687027 6 C s 340 6.184457 13 C py 178 -5.463075 7 C py 284 5.099637 11 O s 257 -4.893091 10 N s 91 -4.693137 4 C s 177 4.047561 7 C px 231 3.977719 9 C px Vector 192 Occ=0.000000D+00 E= 1.305927D+00 MO Center= -4.9D-01, 1.0D-01, -1.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -13.468323 6 C s 95 13.066297 4 C s 226 -7.388415 9 C s 172 6.921738 7 C s 173 -5.467602 7 C px 284 -4.896229 11 O s 231 4.868675 9 C px 340 4.623088 13 C py 227 -4.569512 9 C px 93 4.130371 4 C py Vector 193 Occ=0.000000D+00 E= 1.312570D+00 MO Center= -5.2D-01, -1.8D-01, 1.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.893824 6 C s 118 -8.186223 5 C s 172 -7.508349 7 C s 257 6.442280 10 N s 120 -4.870651 5 C py 95 -4.704244 4 C s 146 -4.437033 6 C px 149 3.966105 6 C s 91 3.820783 4 C s 232 -3.748579 9 C py Vector 194 Occ=0.000000D+00 E= 1.313455D+00 MO Center= -3.2D-01, -4.8D-01, -2.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.745758 4 C s 149 -9.449545 6 C s 172 8.551039 7 C s 118 8.325948 5 C s 226 -8.039145 9 C s 227 -5.905389 9 C px 173 -5.744398 7 C px 91 -5.538021 4 C s 68 -5.431316 3 O s 253 4.210678 10 N s Vector 195 Occ=0.000000D+00 E= 1.328040D+00 MO Center= 2.7D-02, 7.3D-01, 7.0D-03, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -8.819079 12 O s 284 8.387454 11 O s 334 -7.832551 13 C s 365 6.685316 14 O s 258 5.469122 10 N px 172 5.178676 7 C s 254 4.427651 10 N px 256 4.231371 10 N pz 260 4.072981 10 N pz 149 -4.025254 6 C s Vector 196 Occ=0.000000D+00 E= 1.329938D+00 MO Center= -1.6D-01, -3.7D-02, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -18.011021 6 C s 95 17.816825 4 C s 257 -6.317375 10 N s 311 5.994568 12 O s 178 -5.839126 7 C py 232 5.403945 9 C py 177 4.665508 7 C px 147 -4.203193 6 C py 227 4.210896 9 C px 340 4.111400 13 C py Vector 197 Occ=0.000000D+00 E= 1.337534D+00 MO Center= -2.7D-01, -3.0D-01, -1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -8.505330 5 C s 14 8.137331 1 O s 68 -7.426279 3 O s 149 7.429287 6 C s 311 -6.879406 12 O s 92 6.468495 4 C px 226 -6.179448 9 C s 42 -6.146122 2 N px 95 -6.094164 4 C s 227 -5.682305 9 C px Vector 198 Occ=0.000000D+00 E= 1.347991D+00 MO Center= 1.1D-01, 2.2D-01, 2.7D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.329308 13 C s 172 6.140483 7 C s 228 5.082365 9 C py 174 -4.573048 7 C py 118 -4.451125 5 C s 41 4.423463 2 N s 92 4.083514 4 C px 145 -3.992127 6 C s 253 -3.841742 10 N s 97 3.688081 4 C py Vector 199 Occ=0.000000D+00 E= 1.359691D+00 MO Center= -8.0D-01, -1.1D-01, -2.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.941131 4 C s 149 -13.332568 6 C s 232 6.322229 9 C py 14 5.973863 1 O s 178 -5.741765 7 C py 257 -5.528875 10 N s 118 -5.228723 5 C s 340 4.508357 13 C py 41 -4.358684 2 N s 43 4.134648 2 N py Vector 200 Occ=0.000000D+00 E= 1.365457D+00 MO Center= 3.5D-01, -5.5D-01, -7.3D-03, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 14.724368 7 C s 227 -9.087785 9 C px 226 -6.522965 9 C s 334 -6.214123 13 C s 145 -6.092453 6 C s 95 -5.614287 4 C s 173 -5.385292 7 C px 149 5.014524 6 C s 254 3.716202 10 N px 14 -3.579538 1 O s Vector 201 Occ=0.000000D+00 E= 1.385976D+00 MO Center= 3.9D-01, 1.1D-01, 8.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 11.876687 5 C s 145 -9.493088 6 C s 172 7.873005 7 C s 92 -5.397873 4 C px 226 -5.410093 9 C s 14 -4.534437 1 O s 120 4.471888 5 C py 146 4.179252 6 C px 311 -3.751019 12 O s 68 3.560702 3 O s Vector 202 Occ=0.000000D+00 E= 1.395637D+00 MO Center= -6.6D-01, 6.4D-02, -4.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 7.727019 9 C px 172 -6.001433 7 C s 149 -5.939250 6 C s 68 -5.627816 3 O s 95 5.275627 4 C s 41 5.086998 2 N s 340 4.983869 13 C py 42 -4.799767 2 N px 253 4.801008 10 N s 284 -4.509529 11 O s Vector 203 Occ=0.000000D+00 E= 1.398686D+00 MO Center= -8.9D-02, -5.6D-01, -1.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 14.299282 6 C s 118 -9.663952 5 C s 37 8.421842 2 N s 172 -7.474194 7 C s 93 6.869014 4 C py 120 -6.571622 5 C py 41 5.981536 2 N s 146 -5.415512 6 C px 334 -5.291141 13 C s 91 4.807796 4 C s Vector 204 Occ=0.000000D+00 E= 1.411546D+00 MO Center= 5.9D-01, -1.1D-01, -8.8D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.653300 4 C s 334 -5.272228 13 C s 118 4.985328 5 C s 145 -4.991129 6 C s 93 4.227823 4 C py 147 4.239480 6 C py 172 -3.282305 7 C s 284 3.194662 11 O s 119 3.176946 5 C px 38 3.063654 2 N px Vector 205 Occ=0.000000D+00 E= 1.417260D+00 MO Center= 4.2D-02, 9.6D-02, 3.2D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -4.532011 13 C s 257 4.462525 10 N s 340 -4.001943 13 C py 365 3.938368 14 O s 41 -3.706092 2 N s 145 -3.144189 6 C s 68 2.907514 3 O s 172 2.803494 7 C s 311 -2.815607 12 O s 254 2.718997 10 N px Vector 206 Occ=0.000000D+00 E= 1.436774D+00 MO Center= 2.4D-01, -1.2D-01, 4.5D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 11.591524 13 C s 226 -7.803140 9 C s 14 6.008973 1 O s 93 -5.228952 4 C py 68 -4.840334 3 O s 42 -4.650899 2 N px 91 -3.752728 4 C s 43 3.673465 2 N py 335 3.483023 13 C px 173 -3.386303 7 C px Vector 207 Occ=0.000000D+00 E= 1.446148D+00 MO Center= 1.5D-01, 1.2D+00, 4.5D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 -6.883169 9 C py 91 6.538811 4 C s 334 -6.227122 13 C s 14 5.753694 1 O s 311 -5.665371 12 O s 119 5.608647 5 C px 147 5.389708 6 C py 340 5.255883 13 C py 253 5.194885 10 N s 174 4.964764 7 C py Vector 208 Occ=0.000000D+00 E= 1.464650D+00 MO Center= 6.0D-02, -7.5D-01, -3.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 10.028996 5 C s 226 -4.957817 9 C s 92 -4.732839 4 C px 42 3.802158 2 N px 41 -3.451027 2 N s 120 3.320344 5 C py 147 3.315481 6 C py 68 3.263582 3 O s 257 3.129426 10 N s 173 -3.076968 7 C px Vector 209 Occ=0.000000D+00 E= 1.480018D+00 MO Center= 2.9D-01, -3.8D-01, 4.1D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.496350 4 C s 68 7.659962 3 O s 172 -7.149072 7 C s 42 5.516922 2 N px 147 5.301260 6 C py 145 5.025713 6 C s 334 -4.416851 13 C s 119 4.263070 5 C px 284 -4.170749 11 O s 174 4.017143 7 C py Vector 210 Occ=0.000000D+00 E= 1.489265D+00 MO Center= 9.2D-01, -1.4D-01, 2.4D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 119 14.017557 5 C px 92 13.432351 4 C px 91 12.451635 4 C s 147 12.037074 6 C py 95 10.136880 4 C s 172 -9.770459 7 C s 118 -9.488501 5 C s 149 -8.809307 6 C s 173 -8.071071 7 C px 174 7.579875 7 C py Vector 211 Occ=0.000000D+00 E= 1.501254D+00 MO Center= 3.8D-01, -5.0D-01, -1.6D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.685604 13 C s 145 -7.769549 6 C s 149 6.274796 6 C s 95 -5.989018 4 C s 337 3.986741 13 C pz 227 3.557507 9 C px 228 3.040422 9 C py 174 -3.019984 7 C py 232 -2.964718 9 C py 92 2.935230 4 C px Vector 212 Occ=0.000000D+00 E= 1.505863D+00 MO Center= 4.1D-01, -7.6D-01, -3.8D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 18.728557 13 C s 93 -10.450919 4 C py 95 8.999744 4 C s 149 -8.844314 6 C s 91 -8.601966 4 C s 92 6.436876 4 C px 145 -5.430842 6 C s 120 5.327039 5 C py 172 -4.602425 7 C s 336 -4.528397 13 C py Vector 213 Occ=0.000000D+00 E= 1.520684D+00 MO Center= 1.1D-01, -1.6D-01, 1.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 14.879043 9 C s 173 10.748229 7 C px 118 -10.176138 5 C s 172 -9.586807 7 C s 227 7.704580 9 C px 95 6.910557 4 C s 147 -5.558401 6 C py 334 5.455007 13 C s 149 -5.245609 6 C s 92 5.056803 4 C px Vector 214 Occ=0.000000D+00 E= 1.526027D+00 MO Center= 5.8D-02, -1.5D-01, -5.0D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 11.196784 9 C s 41 7.557817 2 N s 284 6.646711 11 O s 334 -6.266891 13 C s 68 -6.094302 3 O s 336 -5.519515 13 C py 91 -5.205054 4 C s 337 -4.722430 13 C pz 257 -4.445409 10 N s 258 3.946874 10 N px Vector 215 Occ=0.000000D+00 E= 1.542831D+00 MO Center= 3.4D-01, -3.1D-01, -6.1D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.061934 7 C s 91 -6.970625 4 C s 118 6.806749 5 C s 227 -5.527045 9 C px 119 -5.042800 5 C px 334 -4.583623 13 C s 149 -3.597684 6 C s 95 3.510259 4 C s 124 3.310362 5 C py 92 -3.281861 4 C px Vector 216 Occ=0.000000D+00 E= 1.547467D+00 MO Center= 1.7D-03, 2.7D-01, -5.5D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -10.366871 6 C s 95 9.569484 4 C s 145 7.952782 6 C s 334 -5.819682 13 C s 91 5.250854 4 C s 172 -4.503175 7 C s 231 4.157745 9 C px 118 -3.646001 5 C s 174 3.349592 7 C py 120 -3.320164 5 C py Vector 217 Occ=0.000000D+00 E= 1.553982D+00 MO Center= 2.5D-01, -1.2D-01, 1.5D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 12.753450 13 C s 226 -9.960888 9 C s 93 -7.127522 4 C py 147 5.389248 6 C py 95 5.254072 4 C s 337 5.214170 13 C pz 149 -5.153004 6 C s 335 5.046072 13 C px 119 4.591866 5 C px 173 -4.585538 7 C px Vector 218 Occ=0.000000D+00 E= 1.573559D+00 MO Center= 3.3D-02, -2.7D-01, -9.3D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.055958 9 C s 172 -8.130729 7 C s 118 -7.959233 5 C s 173 7.106591 7 C px 227 6.360819 9 C px 149 6.048552 6 C s 95 -5.978347 4 C s 257 4.032856 10 N s 147 -3.143264 6 C py 177 -2.914360 7 C px Vector 219 Occ=0.000000D+00 E= 1.593413D+00 MO Center= 9.3D-01, 2.0D-02, 3.3D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.643840 4 C s 118 -7.748803 5 C s 150 -5.120519 6 C px 227 4.920845 9 C px 172 -4.754185 7 C s 119 4.540594 5 C px 95 -4.208291 4 C s 334 4.158438 13 C s 336 3.972190 13 C py 68 3.677316 3 O s Vector 220 Occ=0.000000D+00 E= 1.608655D+00 MO Center= -3.6D-01, 9.4D-01, -1.6D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.813993 13 C s 145 -7.386246 6 C s 91 -6.327882 4 C s 284 -5.617901 11 O s 227 5.156634 9 C px 118 4.800441 5 C s 173 4.492745 7 C px 257 4.319418 10 N s 174 -3.727395 7 C py 149 -3.384095 6 C s Vector 221 Occ=0.000000D+00 E= 1.615439D+00 MO Center= 8.7D-01, 5.7D-01, 4.7D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 11.719781 4 C s 172 -7.662427 7 C s 227 7.451349 9 C px 336 7.003027 13 C py 95 5.144454 4 C s 41 -4.917815 2 N s 149 -4.536298 6 C s 401 -3.948495 17 H s 118 -3.832857 5 C s 37 -3.255696 2 N s Vector 222 Occ=0.000000D+00 E= 1.632099D+00 MO Center= 1.3D-01, -2.7D-01, 6.4D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.912625 7 C s 226 -7.890759 9 C s 334 6.809740 13 C s 118 4.211550 5 C s 411 -3.845480 18 H s 149 3.793637 6 C s 146 3.467931 6 C px 145 -3.170933 6 C s 173 -3.005594 7 C px 391 -2.730471 16 H s Vector 223 Occ=0.000000D+00 E= 1.649482D+00 MO Center= 2.4D-01, -1.9D-01, -1.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.688418 6 C s 284 4.303908 11 O s 68 4.002563 3 O s 334 -3.674168 13 C s 258 3.615775 10 N px 150 -3.558304 6 C px 42 3.233892 2 N px 257 -3.218843 10 N s 177 3.128243 7 C px 172 -3.004055 7 C s Vector 224 Occ=0.000000D+00 E= 1.679513D+00 MO Center= 2.2D-01, -5.5D-01, -2.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.575734 6 C s 95 -5.090742 4 C s 91 -3.814478 4 C s 365 -3.555734 14 O s 177 -3.278880 7 C px 226 2.816366 9 C s 150 2.684513 6 C px 336 -2.591534 13 C py 391 -2.563944 16 H s 334 2.280665 13 C s Vector 225 Occ=0.000000D+00 E= 1.702801D+00 MO Center= -6.5D-03, 1.6D-01, -1.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.970401 4 C s 361 -3.149025 14 O s 226 3.087947 9 C s 334 -2.621636 13 C s 149 -2.105046 6 C s 124 -1.756459 5 C py 232 1.699237 9 C py 255 1.688574 10 N py 95 1.603196 4 C s 340 -1.538447 13 C py Vector 226 Occ=0.000000D+00 E= 1.714157D+00 MO Center= -1.7D-01, -1.1D+00, -2.7D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.900888 7 C s 226 -4.631284 9 C s 68 -3.377590 3 O s 381 2.725025 15 H s 124 2.687885 5 C py 123 -2.538168 5 C px 118 -2.351959 5 C s 42 -2.282998 2 N px 340 2.124875 13 C py 14 2.101587 1 O s Vector 227 Occ=0.000000D+00 E= 1.730108D+00 MO Center= 5.0D-01, 1.3D+00, 6.1D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 10.727371 10 N s 91 8.056471 4 C s 172 -6.722270 7 C s 336 5.223311 13 C py 232 -5.075898 9 C py 253 4.982306 10 N s 311 -4.202140 12 O s 334 -4.003213 13 C s 145 3.894756 6 C s 228 -3.725070 9 C py Vector 228 Occ=0.000000D+00 E= 1.740090D+00 MO Center= -6.0D-01, 3.9D-02, -1.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.392610 6 C s 95 -5.271657 4 C s 411 -4.511215 18 H s 91 3.850489 4 C s 335 -3.573649 13 C px 145 3.551208 6 C s 410 -3.462466 18 H s 150 -3.088210 6 C px 231 -2.998244 9 C px 233 -2.841471 9 C pz Vector 229 Occ=0.000000D+00 E= 1.754318D+00 MO Center= 1.5D-01, -3.3D-01, 2.1D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 4.059504 10 N s 68 3.965651 3 O s 226 -3.845555 9 C s 149 -3.789032 6 C s 95 3.068477 4 C s 120 3.081355 5 C py 311 -2.994504 12 O s 41 -2.874248 2 N s 380 2.885738 15 H s 124 2.870836 5 C py Vector 230 Occ=0.000000D+00 E= 1.783753D+00 MO Center= -3.1D-01, 2.2D-01, 3.6D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.459850 4 C s 149 -4.353287 6 C s 257 -3.747782 10 N s 118 3.716016 5 C s 37 -3.496652 2 N s 232 2.292063 9 C py 92 -2.242247 4 C px 311 2.098980 12 O s 336 1.871767 13 C py 421 -1.869685 19 H s Vector 231 Occ=0.000000D+00 E= 1.795471D+00 MO Center= -2.0D-01, -1.0D+00, -3.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.390706 2 N s 93 4.861980 4 C py 284 4.598138 11 O s 334 -4.500069 13 C s 41 3.623374 2 N s 257 -3.348163 10 N s 92 3.043919 4 C px 97 2.753642 4 C py 14 -2.599434 1 O s 335 -2.439309 13 C px Vector 232 Occ=0.000000D+00 E= 1.809477D+00 MO Center= -2.6D-02, 5.1D-01, 3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.356171 13 C s 91 -9.020213 4 C s 257 -8.830230 10 N s 226 -8.634369 9 C s 95 7.871070 4 C s 41 -7.519317 2 N s 311 7.462563 12 O s 149 -6.468791 6 C s 118 5.700167 5 C s 14 5.207873 1 O s Vector 233 Occ=0.000000D+00 E= 1.816179D+00 MO Center= -1.6D-01, -2.6D-01, -1.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 11.062131 9 C s 172 -9.199692 7 C s 41 5.623640 2 N s 91 -4.435670 4 C s 257 -3.938151 10 N s 95 -3.728354 4 C s 149 3.579712 6 C s 227 3.509413 9 C px 173 3.485652 7 C px 228 2.963217 9 C py Vector 234 Occ=0.000000D+00 E= 1.830678D+00 MO Center= -6.9D-01, -1.7D+00, -4.6D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 15.826854 2 N s 226 -9.719424 9 C s 14 -7.241672 1 O s 68 -6.073946 3 O s 95 -5.928053 4 C s 334 5.656395 13 C s 97 5.555639 4 C py 149 5.054505 6 C s 145 -4.618293 6 C s 172 4.385528 7 C s Vector 235 Occ=0.000000D+00 E= 1.839567D+00 MO Center= -2.9D-01, 1.3D+00, 4.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 12.464340 4 C s 257 -12.085140 10 N s 118 -8.088299 5 C s 284 7.736305 11 O s 253 6.875747 10 N s 334 -6.856685 13 C s 232 5.614007 9 C py 41 -5.569243 2 N s 145 5.502550 6 C s 174 5.163038 7 C py Vector 236 Occ=0.000000D+00 E= 1.854201D+00 MO Center= 8.5D-01, -1.2D-01, 1.9D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 17.686941 5 C s 145 -15.297290 6 C s 91 -13.279674 4 C s 172 10.562080 7 C s 37 4.095620 2 N s 95 -3.375733 4 C s 199 -3.301603 8 O s 92 -3.202482 4 C px 226 -3.113245 9 C s 93 3.005870 4 C py Vector 237 Occ=0.000000D+00 E= 1.864557D+00 MO Center= -3.7D-01, 2.0D-01, 9.4D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -8.677123 10 N s 91 8.314465 4 C s 118 -7.128704 5 C s 226 6.795251 9 C s 227 -5.212671 9 C px 14 -5.096409 1 O s 253 -4.495990 10 N s 232 3.765059 9 C py 255 3.710990 10 N py 145 3.630184 6 C s Vector 238 Occ=0.000000D+00 E= 1.880645D+00 MO Center= -2.0D-02, 7.4D-01, 3.0D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 7.134559 12 O s 284 -5.398358 11 O s 41 4.671962 2 N s 227 -4.544066 9 C px 258 -4.138059 10 N px 173 -4.039447 7 C px 336 -3.731530 13 C py 257 -3.493536 10 N s 93 -3.356741 4 C py 260 -3.235947 10 N pz Vector 239 Occ=0.000000D+00 E= 1.886230D+00 MO Center= -9.6D-02, 9.5D-02, -1.5D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.265500 4 C s 149 -4.730759 6 C s 93 3.783521 4 C py 145 3.532185 6 C s 311 -3.426761 12 O s 91 -3.334080 4 C s 92 -3.339356 4 C px 226 3.309171 9 C s 172 -3.288615 7 C s 336 3.178575 13 C py Vector 240 Occ=0.000000D+00 E= 1.922956D+00 MO Center= -4.6D-01, -1.3D+00, -4.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.093978 1 O s 68 -7.774307 3 O s 42 -5.853410 2 N px 145 -4.739868 6 C s 43 4.388640 2 N py 228 2.971857 9 C py 253 -2.807695 10 N s 311 2.712591 12 O s 64 2.563587 3 O s 10 -2.504750 1 O s Vector 241 Occ=0.000000D+00 E= 1.940240D+00 MO Center= -2.6D-01, -7.2D-01, -9.2D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 11.862821 6 C s 118 -8.994476 5 C s 68 -8.284343 3 O s 14 6.920319 1 O s 334 -6.403059 13 C s 257 6.345620 10 N s 42 -6.177430 2 N px 91 6.205158 4 C s 95 5.767314 4 C s 149 -5.595159 6 C s Vector 242 Occ=0.000000D+00 E= 1.956558D+00 MO Center= 1.6D-01, 1.3D-01, 2.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 19.351689 6 C s 118 -17.182244 5 C s 334 -9.634398 13 C s 172 -9.224207 7 C s 311 9.048867 12 O s 93 8.087099 4 C py 41 7.616417 2 N s 284 -7.192789 11 O s 120 -6.938069 5 C py 91 6.636635 4 C s Vector 243 Occ=0.000000D+00 E= 1.973554D+00 MO Center= -3.8D-01, 4.1D-01, 1.0D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 9.652655 7 C s 118 9.304670 5 C s 145 -9.026797 6 C s 226 -7.367000 9 C s 254 4.505943 10 N px 284 -4.264001 11 O s 92 -4.028462 4 C px 253 4.045815 10 N s 146 3.680836 6 C px 93 -3.597642 4 C py Vector 244 Occ=0.000000D+00 E= 1.996424D+00 MO Center= 3.5D-01, 4.9D-01, 2.9D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.733038 5 C s 37 3.500915 2 N s 149 3.489117 6 C s 226 3.405837 9 C s 334 -3.337637 13 C s 255 3.201939 10 N py 257 -3.042157 10 N s 380 -2.796182 15 H s 92 -2.580976 4 C px 91 -2.441092 4 C s Vector 245 Occ=0.000000D+00 E= 1.997352D+00 MO Center= 8.3D-01, 7.3D-01, 4.7D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -4.449561 13 C s 118 4.373621 5 C s 226 4.251672 9 C s 257 -4.149665 10 N s 145 -4.051995 6 C s 336 3.393927 13 C py 93 2.975207 4 C py 92 -2.607274 4 C px 14 2.571110 1 O s 172 -2.368617 7 C s Vector 246 Occ=0.000000D+00 E= 2.013069D+00 MO Center= -4.9D-01, -3.4D-01, -4.2D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.620767 13 C s 118 -5.399210 5 C s 228 5.307538 9 C py 226 -5.212074 9 C s 229 3.936685 9 C pz 336 3.611562 13 C py 38 -3.463672 2 N px 365 2.877326 14 O s 14 -2.672327 1 O s 254 -2.655391 10 N px Vector 247 Occ=0.000000D+00 E= 2.030397D+00 MO Center= -1.7D-01, -4.6D-01, -2.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 8.166866 5 C s 334 5.513866 13 C s 226 -4.055292 9 C s 227 3.648052 9 C px 41 3.427730 2 N s 92 -3.194504 4 C px 145 -3.203105 6 C s 14 -3.086466 1 O s 172 -2.895768 7 C s 37 -2.834051 2 N s Vector 248 Occ=0.000000D+00 E= 2.059507D+00 MO Center= -3.0D-01, 1.4D+00, 4.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 -9.125780 9 C px 172 9.051893 7 C s 37 4.688838 2 N s 255 4.671049 10 N py 173 -4.511672 7 C px 334 -4.470302 13 C s 256 3.934988 10 N pz 307 -3.741011 12 O s 92 3.279590 4 C px 253 -3.294849 10 N s Vector 249 Occ=0.000000D+00 E= 2.080891D+00 MO Center= -4.3D-01, -3.9D-01, -6.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.598151 6 C s 226 6.887921 9 C s 172 -6.149455 7 C s 91 -4.886773 4 C s 228 -4.799230 9 C py 92 -3.976140 4 C px 174 3.889984 7 C py 334 -3.865202 13 C s 336 -3.422934 13 C py 10 -3.219426 1 O s Vector 250 Occ=0.000000D+00 E= 2.093030D+00 MO Center= -2.0D-01, -8.1D-01, -2.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 12.729519 7 C s 145 -10.334338 6 C s 226 -8.942460 9 C s 336 8.371393 13 C py 93 8.132404 4 C py 92 -7.360615 4 C px 118 6.676843 5 C s 174 -6.562937 7 C py 38 5.903801 2 N px 228 5.340283 9 C py Vector 251 Occ=0.000000D+00 E= 2.116996D+00 MO Center= -9.3D-02, 9.2D-01, 3.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 4.594981 13 C py 226 -4.123959 9 C s 334 -4.036442 13 C s 91 3.613593 4 C s 253 3.457431 10 N s 257 -3.236492 10 N s 254 3.147805 10 N px 93 3.047998 4 C py 307 -2.796284 12 O s 335 -2.475241 13 C px Vector 252 Occ=0.000000D+00 E= 2.144628D+00 MO Center= 3.4D-01, -3.2D-02, -5.2D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.290235 13 C s 95 4.860094 4 C s 149 -4.608092 6 C s 93 -2.944542 4 C py 118 -2.732932 5 C s 226 -2.731955 9 C s 92 2.031876 4 C px 232 1.970591 9 C py 380 1.929466 15 H s 38 -1.853303 2 N px Vector 253 Occ=0.000000D+00 E= 2.163008D+00 MO Center= 1.2D-01, -1.1D+00, -1.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 9.017970 7 C s 145 -8.128262 6 C s 37 -7.743792 2 N s 118 7.043871 5 C s 227 -5.166070 9 C px 95 -4.202801 4 C s 146 3.857926 6 C px 120 3.783838 5 C py 149 3.724250 6 C s 226 -3.739784 9 C s Vector 254 Occ=0.000000D+00 E= 2.172581D+00 MO Center= 1.1D-01, 7.3D-01, 2.8D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.596931 7 C s 334 -4.964242 13 C s 227 -4.860026 9 C px 91 4.170756 4 C s 226 -3.528640 9 C s 37 -3.362877 2 N s 173 -3.315684 7 C px 149 3.009904 6 C s 95 -2.872645 4 C s 253 2.171925 10 N s Vector 255 Occ=0.000000D+00 E= 2.185291D+00 MO Center= 1.1D-01, -1.1D+00, -5.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 9.095946 4 C px 118 -7.612234 5 C s 37 4.923870 2 N s 39 4.936165 2 N py 119 4.787645 5 C px 334 4.091024 13 C s 336 -4.107038 13 C py 172 -2.906682 7 C s 95 2.555284 4 C s 93 -2.529995 4 C py Vector 256 Occ=0.000000D+00 E= 2.196534D+00 MO Center= -2.6D-02, 1.5D+00, 4.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.217098 9 C s 253 -8.976530 10 N s 334 -8.326335 13 C s 227 -5.133899 9 C px 145 4.318546 6 C s 280 3.245633 11 O s 174 3.220804 7 C py 229 -2.810124 9 C pz 255 2.600748 10 N py 118 -2.559215 5 C s Vector 257 Occ=0.000000D+00 E= 2.254100D+00 MO Center= -4.7D-01, -5.4D-01, -5.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.615601 4 C s 336 4.916291 13 C py 37 -4.889084 2 N s 172 -3.572011 7 C s 149 3.411763 6 C s 95 -3.281592 4 C s 380 -3.082702 15 H s 390 2.397065 16 H s 131 -2.325940 5 C d -2 227 2.242955 9 C px Vector 258 Occ=0.000000D+00 E= 2.270551D+00 MO Center= -8.3D-01, -1.9D+00, -6.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 4.043225 9 C s 91 -2.741701 4 C s 253 -2.267111 10 N s 149 1.871041 6 C s 334 -1.873667 13 C s 336 -1.707512 13 C py 95 -1.644362 4 C s 118 1.436116 5 C s 37 1.337660 2 N s 280 1.038881 11 O s Vector 259 Occ=0.000000D+00 E= 2.311543D+00 MO Center= -3.9D-02, 4.9D-01, 2.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.069474 4 C s 149 -4.866019 6 C s 95 4.574863 4 C s 334 -4.076433 13 C s 336 3.945855 13 C py 172 -3.837417 7 C s 253 3.830900 10 N s 228 -3.607503 9 C py 145 3.530082 6 C s 174 3.039716 7 C py Vector 260 Occ=0.000000D+00 E= 2.343241D+00 MO Center= -4.7D-01, 1.1D+00, -2.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 1.833558 13 C py 227 -1.700134 9 C px 172 1.652671 7 C s 363 -1.608053 14 O py 365 1.519285 14 O s 340 -1.456410 13 C py 118 1.379408 5 C s 145 -1.383241 6 C s 258 -1.339159 10 N px 226 -1.305737 9 C s Vector 261 Occ=0.000000D+00 E= 2.379482D+00 MO Center= -3.5D-01, 9.8D-02, -4.5D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.257479 7 C s 145 -4.764760 6 C s 149 4.190471 6 C s 228 3.573375 9 C py 95 -3.546670 4 C s 253 -3.495862 10 N s 334 3.330805 13 C s 227 -3.247835 9 C px 118 2.626519 5 C s 174 -2.296053 7 C py Vector 262 Occ=0.000000D+00 E= 2.413618D+00 MO Center= -9.0D-01, -2.0D-01, -2.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.420250 13 C s 361 -2.689992 14 O s 227 -2.083447 9 C px 172 1.935537 7 C s 337 -1.921056 13 C pz 91 -1.876995 4 C s 118 1.836535 5 C s 173 -1.754923 7 C px 226 -1.751497 9 C s 149 1.709568 6 C s Vector 263 Occ=0.000000D+00 E= 2.445613D+00 MO Center= 7.8D-01, 5.9D-01, 2.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.786548 13 C s 199 9.199540 8 O s 226 -7.442977 9 C s 91 -6.301896 4 C s 400 -6.242748 17 H s 118 5.176794 5 C s 390 -4.437946 16 H s 228 3.837370 9 C py 380 3.483480 15 H s 162 3.250243 6 C d 2 Vector 264 Occ=0.000000D+00 E= 2.487309D+00 MO Center= -3.9D-01, 5.0D-01, 2.7D-04, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.842960 6 C s 172 2.439874 7 C s 95 -2.381428 4 C s 178 1.546743 7 C py 232 -1.439740 9 C py 400 -1.418451 17 H s 226 -1.352910 9 C s 203 -1.165697 8 O s 231 -1.078725 9 C px 337 -1.060855 13 C pz Vector 265 Occ=0.000000D+00 E= 2.517023D+00 MO Center= -1.4D-01, 2.4D-01, -7.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 361 7.257763 14 O s 172 -5.426296 7 C s 149 -5.120101 6 C s 199 4.844873 8 O s 337 4.238533 13 C pz 420 -4.247081 19 H s 95 4.173070 4 C s 178 -2.861585 7 C py 364 2.799240 14 O pz 174 -2.768178 7 C py Vector 266 Occ=0.000000D+00 E= 2.546347D+00 MO Center= 1.3D+00, 1.3D+00, 7.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.925258 7 C s 199 -5.772962 8 O s 203 -5.056731 8 O s 95 -4.539774 4 C s 149 4.133087 6 C s 178 3.520994 7 C py 361 3.335488 14 O s 174 3.289758 7 C py 173 3.031885 7 C px 201 2.897458 8 O py Vector 267 Occ=0.000000D+00 E= 2.559838D+00 MO Center= -3.7D-01, 4.5D-01, -8.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -7.696305 6 C s 95 7.638916 4 C s 226 6.527742 9 C s 336 -6.227874 13 C py 420 5.881624 19 H s 172 -5.135016 7 C s 92 3.985271 4 C px 199 3.873753 8 O s 253 -3.869760 10 N s 231 3.718545 9 C px Vector 268 Occ=0.000000D+00 E= 2.592311D+00 MO Center= 5.4D-01, 8.4D-01, 1.8D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.977128 7 C s 91 -6.977972 4 C s 334 5.925871 13 C s 226 -5.733267 9 C s 199 -4.317205 8 O s 400 4.276221 17 H s 420 3.315193 19 H s 361 -2.805161 14 O s 390 -2.626287 16 H s 145 -2.527476 6 C s Vector 269 Occ=0.000000D+00 E= 2.631912D+00 MO Center= 1.6D+00, 1.1D+00, 7.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.647127 7 C s 95 -3.857241 4 C s 390 -3.588751 16 H s 149 3.484250 6 C s 189 3.256062 7 C d 2 162 3.068459 6 C d 2 226 -3.017157 9 C s 200 -2.907038 8 O px 380 2.542463 15 H s 147 -2.370734 6 C py Vector 270 Occ=0.000000D+00 E= 2.701921D+00 MO Center= -5.9D-01, -1.3D+00, -3.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.505655 2 N s 10 -5.301188 1 O s 91 -5.235932 4 C s 334 4.903157 13 C s 118 4.648746 5 C s 253 4.254455 10 N s 280 -3.326510 11 O s 12 -3.083152 1 O py 39 -2.718578 2 N py 119 -2.323329 5 C px Vector 271 Occ=0.000000D+00 E= 2.718481D+00 MO Center= -2.0D-01, 9.0D-01, 6.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 -5.889100 12 O s 253 5.637765 10 N s 10 3.201826 1 O s 173 -2.927878 7 C px 255 2.816678 10 N py 257 -2.745397 10 N s 309 2.532708 12 O py 38 -2.486737 2 N px 227 -2.400381 9 C px 118 -2.360011 5 C s Vector 272 Occ=0.000000D+00 E= 2.723167D+00 MO Center= -1.5D+00, -5.4D-01, -3.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 7.602135 2 N s 149 6.289584 6 C s 95 -5.795815 4 C s 64 -5.695546 3 O s 253 -5.634279 10 N s 280 4.981496 11 O s 336 -4.476049 13 C py 65 -3.650342 3 O px 340 -3.201517 13 C py 91 -3.074321 4 C s Vector 273 Occ=0.000000D+00 E= 2.747243D+00 MO Center= -9.9D-01, 9.8D-01, 2.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.610333 4 C s 149 -8.955764 6 C s 172 -5.909415 7 C s 280 -5.881152 11 O s 254 -5.309838 10 N px 307 4.998066 12 O s 334 4.912115 13 C s 118 -4.830356 5 C s 227 4.529530 9 C px 256 -4.047256 10 N pz Vector 274 Occ=0.000000D+00 E= 2.782259D+00 MO Center= -3.0D-01, -1.1D+00, -2.1D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.601848 4 C s 149 -7.574803 6 C s 38 -5.406439 2 N px 10 4.673154 1 O s 64 -4.449222 3 O s 39 4.336680 2 N py 14 3.524156 1 O s 92 3.345525 4 C px 231 3.144058 9 C px 178 -2.970478 7 C py Vector 275 Occ=0.000000D+00 E= 2.822106D+00 MO Center= 1.7D-01, 2.6D-01, 2.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.188263 13 C s 95 -6.467960 4 C s 149 5.684550 6 C s 92 4.574942 4 C px 226 -4.418821 9 C s 39 3.425050 2 N py 93 -3.412623 4 C py 91 -3.379093 4 C s 38 -3.290448 2 N px 10 3.237359 1 O s Vector 276 Occ=0.000000D+00 E= 2.850201D+00 MO Center= -4.8D-02, -5.7D-02, 1.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.839783 10 N s 41 4.776933 2 N s 149 -4.481675 6 C s 334 3.743611 13 C s 95 2.708911 4 C s 226 -2.653233 9 C s 91 -2.255207 4 C s 390 -2.108332 16 H s 14 -2.052743 1 O s 284 -1.905624 11 O s Vector 277 Occ=0.000000D+00 E= 2.866679D+00 MO Center= -6.0D-01, -4.6D-01, -6.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.560036 2 N s 257 -6.246892 10 N s 95 3.881439 4 C s 91 -3.841795 4 C s 68 -3.821254 3 O s 149 -3.583517 6 C s 336 -3.325575 13 C py 284 2.826376 11 O s 340 2.519326 13 C py 97 2.446063 4 C py Vector 278 Occ=0.000000D+00 E= 2.929074D+00 MO Center= 1.6D+00, -3.3D-01, 4.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 -3.317900 2 N s 14 3.235657 1 O s 380 -3.215786 15 H s 334 -2.715374 13 C s 257 -2.249254 10 N s 91 2.142326 4 C s 145 2.136083 6 C s 390 -2.113755 16 H s 172 -1.969659 7 C s 120 -1.743522 5 C py Vector 279 Occ=0.000000D+00 E= 2.932532D+00 MO Center= 9.2D-01, -4.8D-01, 4.4D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.672531 10 N s 41 2.566609 2 N s 95 -2.552272 4 C s 334 -2.464857 13 C s 284 -1.961505 11 O s 361 1.697361 14 O s 149 1.663780 6 C s 68 -1.502106 3 O s 335 -1.405592 13 C px 243 -1.286601 9 C d 2 Vector 280 Occ=0.000000D+00 E= 3.008125D+00 MO Center= 9.9D-01, 3.5D-01, 3.6D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.146936 6 C s 226 3.924488 9 C s 95 -3.731148 4 C s 257 -2.821040 10 N s 172 -2.480725 7 C s 231 -2.020781 9 C px 91 1.888332 4 C s 253 -1.744094 10 N s 340 -1.661540 13 C py 334 -1.560150 13 C s Vector 281 Occ=0.000000D+00 E= 3.010818D+00 MO Center= 7.9D-01, 7.1D-02, 2.7D-04, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.697816 4 C s 149 -5.455898 6 C s 340 4.044150 13 C py 226 -3.623289 9 C s 334 2.987725 13 C s 14 2.649257 1 O s 173 -2.662451 7 C px 41 -2.610546 2 N s 253 2.153370 10 N s 257 2.034308 10 N s Vector 282 Occ=0.000000D+00 E= 3.031218D+00 MO Center= 7.8D-01, -4.0D-02, 3.3D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.980572 7 C s 334 -4.697654 13 C s 226 -4.166353 9 C s 118 3.668246 5 C s 227 -2.620475 9 C px 92 -2.536393 4 C px 173 -2.432884 7 C px 146 2.320623 6 C px 257 2.231655 10 N s 95 -2.198549 4 C s Vector 283 Occ=0.000000D+00 E= 3.042139D+00 MO Center= 4.0D-01, 9.3D-02, -2.2D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.658035 13 C s 145 -5.098021 6 C s 91 -4.988137 4 C s 93 -4.117835 4 C py 120 3.108534 5 C py 118 2.476221 5 C s 227 2.148378 9 C px 336 -2.060833 13 C py 172 -2.019335 7 C s 174 -1.966113 7 C py Vector 284 Occ=0.000000D+00 E= 3.124769D+00 MO Center= 1.4D-01, -2.2D-02, 4.9D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.821491 4 C s 149 -2.834898 6 C s 227 1.701434 9 C px 361 1.450792 14 O s 254 -1.183533 10 N px 256 -1.178386 10 N pz 231 1.067363 9 C px 90 -1.041369 4 C pz 336 1.036020 13 C py 225 1.005069 9 C pz Vector 285 Occ=0.000000D+00 E= 3.197115D+00 MO Center= 1.0D+00, -3.9D-01, 1.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.278516 7 C s 334 -3.429625 13 C s 146 2.600218 6 C px 199 -2.504469 8 O s 340 2.420790 13 C py 119 -2.383287 5 C px 232 -2.076603 9 C py 91 -2.062840 4 C s 253 2.005693 10 N s 42 -1.790732 2 N px Vector 286 Occ=0.000000D+00 E= 3.212761D+00 MO Center= 1.4D+00, -6.4D-01, 1.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.720490 6 C s 91 4.489635 4 C s 120 -4.307087 5 C py 118 -4.126255 5 C s 146 -3.932046 6 C px 257 2.463657 10 N s 336 2.357867 13 C py 93 2.234804 4 C py 172 -2.184368 7 C s 104 1.847680 4 C d -2 Vector 287 Occ=0.000000D+00 E= 3.242277D+00 MO Center= 9.8D-01, -2.0D-01, 2.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.930025 4 C s 118 -1.907418 5 C s 334 -1.853504 13 C s 257 1.729603 10 N s 145 1.662578 6 C s 120 -1.463089 5 C py 93 1.410348 4 C py 336 1.328053 13 C py 361 1.308860 14 O s 337 1.266149 13 C pz Vector 288 Occ=0.000000D+00 E= 3.294493D+00 MO Center= 3.4D-01, 1.0D-01, 3.9D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.213526 13 C s 226 -5.000843 9 C s 172 3.840556 7 C s 410 -2.836002 18 H s 228 2.763761 9 C py 149 2.595072 6 C s 336 2.345584 13 C py 95 -2.309952 4 C s 146 2.083315 6 C px 174 -2.000638 7 C py Vector 289 Occ=0.000000D+00 E= 3.355348D+00 MO Center= 5.3D-01, -3.4D-01, 9.6D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.092235 13 C s 410 -2.878696 18 H s 145 -2.482873 6 C s 335 -2.346430 13 C px 226 -2.193748 9 C s 172 2.170986 7 C s 37 -1.259272 2 N s 380 1.234619 15 H s 118 1.011990 5 C s 174 -0.995171 7 C py Vector 290 Occ=0.000000D+00 E= 3.385295D+00 MO Center= 1.1D+00, -4.5D-01, 1.9D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 3.110800 5 C s 410 -2.566177 18 H s 91 -1.987428 4 C s 146 1.896731 6 C px 335 -1.880385 13 C px 226 -1.836034 9 C s 145 -1.808314 6 C s 172 1.604242 7 C s 173 -1.373194 7 C px 120 1.354860 5 C py Vector 291 Occ=0.000000D+00 E= 3.398847D+00 MO Center= 4.0D-01, -4.5D-01, 3.2D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.083664 13 C s 336 4.728012 13 C py 145 -4.169620 6 C s 410 -3.536467 18 H s 174 -3.468714 7 C py 228 3.403399 9 C py 226 -3.329298 9 C s 227 3.253659 9 C px 229 2.870518 9 C pz 337 2.463737 13 C pz Vector 292 Occ=0.000000D+00 E= 3.429361D+00 MO Center= 6.3D-01, -9.2D-02, 1.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.162670 4 C s 226 -2.720325 9 C s 37 -2.502942 2 N s 253 2.246607 10 N s 97 -1.084149 4 C py 185 -1.080971 7 C d -2 340 1.067935 13 C py 332 1.008559 13 C py 131 -1.003515 5 C d -2 89 -0.983161 4 C py Vector 293 Occ=0.000000D+00 E= 3.437890D+00 MO Center= 7.8D-01, -3.1D-01, 1.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 5.198155 13 C s 149 -3.665969 6 C s 95 3.520045 4 C s 226 -3.281912 9 C s 145 -3.113544 6 C s 93 -2.184442 4 C py 91 -2.048679 4 C s 232 1.918196 9 C py 178 -1.692779 7 C py 162 1.465781 6 C d 2 Vector 294 Occ=0.000000D+00 E= 3.459502D+00 MO Center= 8.7D-01, -2.3D-01, 1.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -4.421349 5 C s 91 4.171236 4 C s 92 2.601634 4 C px 119 2.131747 5 C px 390 1.693594 16 H s 146 -1.561795 6 C px 172 -1.568186 7 C s 95 1.491594 4 C s 174 1.167704 7 C py 149 -1.133054 6 C s Vector 295 Occ=0.000000D+00 E= 3.486677D+00 MO Center= 1.2D+00, -8.4D-01, 9.0D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -4.157391 9 C s 118 3.920388 5 C s 145 3.578677 6 C s 93 3.105776 4 C py 334 -2.879455 13 C s 173 -2.778928 7 C px 336 2.635869 13 C py 92 -2.075204 4 C px 380 -2.068765 15 H s 150 1.736730 6 C px Vector 296 Occ=0.000000D+00 E= 3.501308D+00 MO Center= 7.3D-01, -4.1D-01, 1.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.227179 5 C s 92 -3.053896 4 C px 93 2.764920 4 C py 336 2.734557 13 C py 41 1.789436 2 N s 410 -1.712384 18 H s 37 -1.674676 2 N s 39 -1.680062 2 N py 119 -1.583773 5 C px 14 -1.538642 1 O s Vector 297 Occ=0.000000D+00 E= 3.521614D+00 MO Center= 5.1D-01, -3.5D-02, 1.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.582747 4 C s 149 -3.315900 6 C s 91 -3.216801 4 C s 227 2.982491 9 C px 173 2.702487 7 C px 334 2.661865 13 C s 337 2.054231 13 C pz 253 2.023818 10 N s 172 -1.827800 7 C s 231 1.741125 9 C px Vector 298 Occ=0.000000D+00 E= 3.546439D+00 MO Center= 5.2D-01, -3.0D-01, 3.6D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 337 2.382740 13 C pz 118 2.282242 5 C s 199 1.870704 8 O s 145 -1.821125 6 C s 162 1.807608 6 C d 2 334 1.811101 13 C s 91 -1.684649 4 C s 131 1.674031 5 C d -2 226 -1.646936 9 C s 104 1.624240 4 C d -2 Vector 299 Occ=0.000000D+00 E= 3.562694D+00 MO Center= 6.2D-01, -1.3D-01, 1.5D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.074335 4 C s 118 -5.070943 5 C s 172 -3.922131 7 C s 334 3.464538 13 C s 119 2.800834 5 C px 95 -2.278378 4 C s 146 -2.253403 6 C px 92 2.169957 4 C px 149 2.096638 6 C s 410 -1.855471 18 H s Vector 300 Occ=0.000000D+00 E= 3.593450D+00 MO Center= 9.6D-01, -1.1D-01, 2.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.364386 6 C s 172 -3.680389 7 C s 199 3.021706 8 O s 173 -2.532755 7 C px 226 -2.340407 9 C s 253 2.136381 10 N s 41 1.755198 2 N s 124 -1.706228 5 C py 410 1.699498 18 H s 390 -1.638395 16 H s Vector 301 Occ=0.000000D+00 E= 3.613382D+00 MO Center= 1.0D+00, -9.5D-02, 2.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.505291 6 C s 95 4.394197 4 C s 228 -2.963085 9 C py 41 -2.719216 2 N s 174 2.699602 7 C py 172 -2.555589 7 C s 257 2.309552 10 N s 334 -1.720673 13 C s 203 -1.707340 8 O s 177 1.683188 7 C px Vector 302 Occ=0.000000D+00 E= 3.646455D+00 MO Center= 9.1D-01, -3.6D-02, 2.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.172479 6 C s 149 -3.994923 6 C s 95 3.785533 4 C s 172 -2.949638 7 C s 146 -2.687395 6 C px 174 1.804749 7 C py 178 -1.577905 7 C py 227 -1.478514 9 C px 123 1.466149 5 C px 177 1.446286 7 C px Vector 303 Occ=0.000000D+00 E= 3.684225D+00 MO Center= 8.7D-01, -4.1D-01, 8.7D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.494322 4 C s 118 -2.136348 5 C s 95 -2.095247 4 C s 149 1.943634 6 C s 336 1.703268 13 C py 227 1.365689 9 C px 335 -1.279125 13 C px 172 -1.235191 7 C s 410 -1.106423 18 H s 37 -1.017185 2 N s Vector 304 Occ=0.000000D+00 E= 3.691044D+00 MO Center= 2.8D-01, -9.1D-02, -2.3D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.285707 6 C s 95 -3.986373 4 C s 91 3.656013 4 C s 227 -3.530683 9 C px 253 -3.064745 10 N s 37 -2.472381 2 N s 226 2.470375 9 C s 337 -2.227031 13 C pz 365 -2.176098 14 O s 172 2.097122 7 C s Vector 305 Occ=0.000000D+00 E= 3.694473D+00 MO Center= 1.2D+00, -1.3D-01, 2.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 2.903104 4 C px 226 2.721526 9 C s 145 -2.560956 6 C s 336 -2.358766 13 C py 149 2.061920 6 C s 91 1.813158 4 C s 120 1.727263 5 C py 228 -1.715674 9 C py 95 -1.661641 4 C s 93 -1.550451 4 C py Vector 306 Occ=0.000000D+00 E= 3.720708D+00 MO Center= 8.4D-01, -3.7D-01, 1.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -8.006499 6 C s 118 7.317993 5 C s 226 3.955135 9 C s 149 2.880776 6 C s 120 2.777417 5 C py 95 -2.389461 4 C s 146 2.377476 6 C px 91 -2.101735 4 C s 410 -1.641025 18 H s 257 -1.585376 10 N s Vector 307 Occ=0.000000D+00 E= 3.755383D+00 MO Center= 6.2D-01, -4.3D-01, 9.9D-03, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.360133 5 C s 95 4.929302 4 C s 91 -4.683413 4 C s 149 -4.281124 6 C s 334 2.344748 13 C s 41 -2.296633 2 N s 226 -2.135015 9 C s 340 2.142595 13 C py 93 -1.869999 4 C py 172 -1.852568 7 C s Vector 308 Occ=0.000000D+00 E= 3.761070D+00 MO Center= 7.1D-01, -1.9D-01, 1.5D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 6.164415 6 C s 118 -3.830777 5 C s 172 -2.723514 7 C s 146 -2.048634 6 C px 41 1.846029 2 N s 174 1.780827 7 C py 120 -1.760368 5 C py 257 1.454289 10 N s 149 -1.354711 6 C s 177 1.138345 7 C px Vector 309 Occ=0.000000D+00 E= 3.767943D+00 MO Center= 1.8D-02, 3.0D-02, -1.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 4.034801 13 C py 93 3.531779 4 C py 172 -2.921763 7 C s 227 2.858934 9 C px 91 2.842072 4 C s 92 -2.412405 4 C px 229 2.116267 9 C pz 228 1.901325 9 C py 120 -1.824675 5 C py 174 -1.775433 7 C py Vector 310 Occ=0.000000D+00 E= 3.786595D+00 MO Center= 2.9D-01, -2.4D-01, -1.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.838588 13 C s 226 -5.104189 9 C s 337 3.908983 13 C pz 410 -3.620670 18 H s 149 -3.581917 6 C s 95 3.213997 4 C s 361 2.682975 14 O s 91 -2.268447 4 C s 333 1.923278 13 C pz 231 1.531385 9 C px Vector 311 Occ=0.000000D+00 E= 3.807817D+00 MO Center= 5.2D-01, 1.5D-02, 2.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.561205 5 C s 172 -6.551476 7 C s 92 -5.685714 4 C px 336 4.938428 13 C py 227 3.861744 9 C px 119 -2.919290 5 C px 145 2.244311 6 C s 93 1.924321 4 C py 229 1.888174 9 C pz 226 -1.787379 9 C s Vector 312 Occ=0.000000D+00 E= 3.830722D+00 MO Center= 6.6D-01, -6.7D-01, -2.0D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.653792 4 C s 172 2.541874 7 C s 118 -2.438807 5 C s 334 -1.988826 13 C s 174 -1.738499 7 C py 149 -1.596215 6 C s 147 -1.544527 6 C py 410 1.550545 18 H s 120 -1.491642 5 C py 226 -1.356642 9 C s Vector 313 Occ=0.000000D+00 E= 3.834024D+00 MO Center= 3.2D-01, -1.6D-01, 6.2D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.594578 4 C s 336 2.835842 13 C py 334 -2.780773 13 C s 227 2.458401 9 C px 172 -2.424397 7 C s 93 2.160419 4 C py 41 -1.507529 2 N s 410 1.437755 18 H s 175 1.158846 7 C pz 118 -1.099234 5 C s Vector 314 Occ=0.000000D+00 E= 3.856269D+00 MO Center= 7.1D-01, -4.2D-01, 5.7D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -6.983641 9 C s 91 6.732903 4 C s 172 4.358783 7 C s 119 3.207449 5 C px 41 -2.676148 2 N s 227 -2.680836 9 C px 145 -2.534986 6 C s 173 -2.443155 7 C px 92 1.959027 4 C px 147 1.950754 6 C py Vector 315 Occ=0.000000D+00 E= 3.868412D+00 MO Center= 5.5D-01, 4.1D-01, 2.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.077826 7 C s 226 -7.023308 9 C s 145 -6.183829 6 C s 334 5.740735 13 C s 118 4.678367 5 C s 174 -3.796805 7 C py 228 2.948366 9 C py 91 -2.429269 4 C s 410 -2.440312 18 H s 92 -2.419406 4 C px Vector 316 Occ=0.000000D+00 E= 3.919530D+00 MO Center= 1.3D+00, 2.0D-01, 3.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.439908 4 C s 172 2.300929 7 C s 334 -2.101543 13 C s 226 -1.641424 9 C s 227 -1.453920 9 C px 118 -1.412253 5 C s 173 -1.241849 7 C px 149 1.184106 6 C s 95 -1.063676 4 C s 120 -1.002351 5 C py Vector 317 Occ=0.000000D+00 E= 3.931167D+00 MO Center= 8.3D-01, 5.0D-03, 2.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -6.210279 9 C s 145 -6.143310 6 C s 334 6.084503 13 C s 172 5.926756 7 C s 118 5.661769 5 C s 91 -3.440643 4 C s 174 -3.239693 7 C py 228 2.910539 9 C py 146 2.795693 6 C px 390 -2.731543 16 H s Vector 318 Occ=0.000000D+00 E= 3.964578D+00 MO Center= 8.4D-01, 6.4D-01, 4.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.219262 13 C s 95 3.419790 4 C s 149 -2.987599 6 C s 91 -2.007399 4 C s 172 -1.846412 7 C s 173 1.655407 7 C px 231 1.644338 9 C px 199 -1.574310 8 O s 118 1.522437 5 C s 150 1.392974 6 C px Vector 319 Occ=0.000000D+00 E= 3.981919D+00 MO Center= 2.4D-01, -4.9D-01, -4.8D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.192898 6 C s 95 3.135047 4 C s 334 2.248051 13 C s 172 2.166377 7 C s 91 -1.759466 4 C s 335 1.740988 13 C px 145 -1.688144 6 C s 108 1.488700 4 C d 2 226 -1.189042 9 C s 231 1.168041 9 C px Vector 320 Occ=0.000000D+00 E= 4.012604D+00 MO Center= -3.0D-01, -5.6D-01, -2.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.198090 6 C s 95 3.098157 4 C s 227 1.910336 9 C px 334 1.861368 13 C s 336 1.857038 13 C py 226 -1.837461 9 C s 91 1.631363 4 C s 173 1.573861 7 C px 41 -1.451067 2 N s 253 1.354822 10 N s Vector 321 Occ=0.000000D+00 E= 4.013792D+00 MO Center= 1.2D-01, 4.8D-01, 2.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -3.791774 9 C s 172 3.718216 7 C s 95 3.545574 4 C s 149 -3.516108 6 C s 118 2.812110 5 C s 91 -2.118548 4 C s 145 -2.086040 6 C s 119 -2.073578 5 C px 232 1.849954 9 C py 227 -1.804892 9 C px Vector 322 Occ=0.000000D+00 E= 4.035430D+00 MO Center= 2.3D-01, -2.5D-01, -2.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.091635 4 C s 149 -4.098732 6 C s 226 3.747441 9 C s 334 -3.352904 13 C s 162 3.088901 6 C d 2 232 2.871872 9 C py 380 2.362044 15 H s 91 2.341340 4 C s 135 2.259623 5 C d 2 145 2.157484 6 C s Vector 323 Occ=0.000000D+00 E= 4.082808D+00 MO Center= -5.6D-01, 2.8D-01, -9.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.447026 13 C s 227 2.603027 9 C px 91 2.364260 4 C s 226 -2.035019 9 C s 253 1.807300 10 N s 149 1.766268 6 C s 229 1.730478 9 C pz 95 -1.656570 4 C s 119 1.490334 5 C px 172 -1.475204 7 C s Vector 324 Occ=0.000000D+00 E= 4.086940D+00 MO Center= 6.2D-01, 2.2D-01, 2.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -3.507011 13 C s 118 3.200538 5 C s 227 -2.947441 9 C px 173 -2.842912 7 C px 147 2.562126 6 C py 95 -2.530197 4 C s 149 2.535735 6 C s 203 2.083680 8 O s 239 1.901771 9 C d -2 340 -1.780593 13 C py Vector 325 Occ=0.000000D+00 E= 4.102602D+00 MO Center= 1.6D+00, -3.6D-01, 2.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 2.559668 6 C s 226 2.150841 9 C s 118 -1.843644 5 C s 172 -1.757238 7 C s 173 1.417283 7 C px 147 -1.226888 6 C py 390 -1.161117 16 H s 380 -1.111557 15 H s 149 -1.074004 6 C s 95 0.972780 4 C s Vector 326 Occ=0.000000D+00 E= 4.112115D+00 MO Center= 1.5D+00, -4.5D-01, 1.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 2.672433 7 C s 145 -2.417049 6 C s 118 1.653275 5 C s 41 1.627386 2 N s 92 -1.605577 4 C px 334 -1.558702 13 C s 380 1.547335 15 H s 93 1.207710 4 C py 226 -1.097598 9 C s 91 -1.088857 4 C s Vector 327 Occ=0.000000D+00 E= 4.126690D+00 MO Center= 2.8D-01, 2.2D-01, -8.2D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.900050 6 C s 95 -5.351203 4 C s 334 3.745492 13 C s 227 1.912137 9 C px 340 -1.891999 13 C py 178 1.785277 7 C py 231 -1.740593 9 C px 390 1.660248 16 H s 93 -1.644593 4 C py 177 -1.627438 7 C px Vector 328 Occ=0.000000D+00 E= 4.155547D+00 MO Center= 1.6D+00, -1.5D+00, 3.7D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.344299 6 C s 95 -2.116821 4 C s 334 1.199346 13 C s 177 -1.109448 7 C px 253 -1.114974 10 N s 227 -1.011796 9 C px 93 -0.894585 4 C py 385 -0.878588 15 H pz 97 -0.863655 4 C py 145 0.851773 6 C s Vector 329 Occ=0.000000D+00 E= 4.168392D+00 MO Center= 8.0D-01, -5.0D-01, 8.7D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.371040 6 C s 95 -2.342310 4 C s 257 -2.270481 10 N s 173 -1.821946 7 C px 227 -1.774112 9 C px 253 -1.710173 10 N s 118 -1.639932 5 C s 177 -1.606175 7 C px 226 1.606860 9 C s 239 -1.543192 9 C d -2 Vector 330 Occ=0.000000D+00 E= 4.204018D+00 MO Center= 1.2D+00, 4.5D-01, 4.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 -3.800668 7 C s 91 3.628082 4 C s 226 2.962184 9 C s 334 -2.806587 13 C s 95 -2.714970 4 C s 228 -2.594263 9 C py 257 2.513269 10 N s 37 -2.447651 2 N s 149 2.347197 6 C s 118 -1.904874 5 C s Vector 331 Occ=0.000000D+00 E= 4.243093D+00 MO Center= -2.9D-01, 2.5D-01, -4.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.927753 4 C s 118 -3.186499 5 C s 334 -3.086896 13 C s 149 2.625081 6 C s 95 -2.420366 4 C s 253 2.361533 10 N s 228 -1.928865 9 C py 37 -1.675050 2 N s 145 1.665304 6 C s 172 1.602952 7 C s Vector 332 Occ=0.000000D+00 E= 4.278161D+00 MO Center= 4.0D-01, -1.3D-01, 9.5D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 2.994271 6 C s 91 2.320659 4 C s 334 -2.168543 13 C s 335 -1.979706 13 C px 41 -1.790607 2 N s 172 -1.575405 7 C s 337 -1.501087 13 C pz 93 1.461596 4 C py 37 1.322860 2 N s 174 1.316648 7 C py Vector 333 Occ=0.000000D+00 E= 4.299687D+00 MO Center= 4.7D-01, 3.9D-01, -8.4D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.024737 7 C s 226 -6.345822 9 C s 91 -3.042582 4 C s 380 2.409227 15 H s 334 2.356043 13 C s 335 2.289009 13 C px 41 2.259681 2 N s 145 -2.068416 6 C s 199 -1.933257 8 O s 253 1.724061 10 N s Vector 334 Occ=0.000000D+00 E= 4.354716D+00 MO Center= 1.2D+00, 7.2D-01, 5.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.375932 6 C s 95 4.192413 4 C s 145 -3.399878 6 C s 150 2.072906 6 C px 178 -2.031476 7 C py 401 -1.965191 17 H s 118 1.951284 5 C s 203 1.908806 8 O s 231 1.779967 9 C px 162 -1.727054 6 C d 2 Vector 335 Occ=0.000000D+00 E= 4.365241D+00 MO Center= 1.9D-01, -5.9D-01, -1.5D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.341275 6 C s 118 -6.620008 5 C s 172 -5.819370 7 C s 334 -5.579249 13 C s 226 5.240052 9 C s 91 4.422768 4 C s 174 2.842959 7 C py 146 -2.597014 6 C px 228 -2.547324 9 C py 120 -2.474160 5 C py Vector 336 Occ=0.000000D+00 E= 4.392384D+00 MO Center= 6.0D-01, 3.1D-01, 2.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.461738 6 C s 95 4.544395 4 C s 149 -4.197138 6 C s 118 -3.633146 5 C s 390 -3.022742 16 H s 162 2.778540 6 C d 2 91 2.295481 4 C s 185 -2.062373 7 C d -2 120 -1.963438 5 C py 93 1.906526 4 C py Vector 337 Occ=0.000000D+00 E= 4.418509D+00 MO Center= -7.5D-01, 6.7D-01, -9.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.511367 6 C s 95 5.296776 4 C s 118 -4.534329 5 C s 226 4.489352 9 C s 91 2.729062 4 C s 173 2.481813 7 C px 172 -2.260578 7 C s 334 -2.178522 13 C s 177 1.923741 7 C px 421 -1.901172 19 H s Vector 338 Occ=0.000000D+00 E= 4.428491D+00 MO Center= 8.4D-01, -7.2D-01, -1.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.326005 7 C s 118 4.513046 5 C s 119 -3.713867 5 C px 92 -3.276916 4 C px 145 -3.131355 6 C s 147 -2.796337 6 C py 91 -2.709324 4 C s 336 2.192458 13 C py 226 -2.144377 9 C s 93 1.687505 4 C py Vector 339 Occ=0.000000D+00 E= 4.452587D+00 MO Center= 9.6D-01, -1.3D-01, -8.7D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.296080 4 C s 173 -5.202575 7 C px 226 -4.715378 9 C s 147 4.672913 6 C py 119 3.694930 5 C px 145 3.216267 6 C s 174 2.991711 7 C py 227 -2.878708 9 C px 118 -2.270377 5 C s 92 2.205404 4 C px Vector 340 Occ=0.000000D+00 E= 4.501062D+00 MO Center= -8.9D-01, -9.8D-02, 2.7D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 7.723790 13 C py 91 6.783134 4 C s 93 4.818395 4 C py 95 -4.019939 4 C s 227 3.672494 9 C px 149 3.392693 6 C s 335 -3.230656 13 C px 120 -2.323647 5 C py 172 -2.257266 7 C s 92 -2.175656 4 C px Vector 341 Occ=0.000000D+00 E= 4.537786D+00 MO Center= 9.5D-01, 2.3D-01, 3.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.688904 5 C s 145 -4.650110 6 C s 173 -4.471253 7 C px 226 -4.092169 9 C s 147 4.059058 6 C py 172 3.685531 7 C s 227 -3.574094 9 C px 119 2.739976 5 C px 120 2.667671 5 C py 174 2.352974 7 C py Vector 342 Occ=0.000000D+00 E= 4.625089D+00 MO Center= -5.4D-02, -2.4D-01, 1.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 2.975376 4 C px 336 -2.486372 13 C py 119 2.399825 5 C px 173 -2.400823 7 C px 177 -1.831432 7 C px 227 -1.782682 9 C px 258 -1.785121 10 N px 93 -1.734849 4 C py 147 1.596636 6 C py 311 1.576756 12 O s Vector 343 Occ=0.000000D+00 E= 4.657722D+00 MO Center= -1.6D-01, 8.3D-02, 1.7D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.477167 13 C s 145 -2.635133 6 C s 119 2.340869 5 C px 95 -2.238773 4 C s 284 2.205855 11 O s 149 2.163241 6 C s 185 -1.988300 7 C d -2 14 -1.892617 1 O s 227 1.795175 9 C px 93 -1.732685 4 C py Vector 344 Occ=0.000000D+00 E= 4.697894D+00 MO Center= -4.0D-02, -3.6D-01, -3.4D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.430653 6 C s 149 -2.063134 6 C s 95 2.048406 4 C s 336 1.919736 13 C py 231 1.899284 9 C px 390 -1.871679 16 H s 14 1.552317 1 O s 42 -1.545770 2 N px 150 1.411228 6 C px 334 -1.393121 13 C s Vector 345 Occ=0.000000D+00 E= 4.761868D+00 MO Center= 7.3D-01, -8.5D-01, 1.0D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.796990 5 C s 95 5.018370 4 C s 149 -4.987826 6 C s 145 -4.259927 6 C s 91 -4.201231 4 C s 380 -3.725194 15 H s 131 -2.515535 5 C d -2 174 -2.250639 7 C py 178 -2.071186 7 C py 162 -1.942879 6 C d 2 Vector 346 Occ=0.000000D+00 E= 4.898878D+00 MO Center= 3.6D-01, 5.8D-01, 4.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 5.951476 9 C s 253 -3.895890 10 N s 145 -3.082283 6 C s 91 2.403265 4 C s 150 -2.254358 6 C px 334 -2.214336 13 C s 390 2.111426 16 H s 149 2.022943 6 C s 257 -1.976264 10 N s 95 -1.923991 4 C s Vector 347 Occ=0.000000D+00 E= 4.901310D+00 MO Center= -5.5D-01, -8.4D-01, -2.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.769028 4 C s 37 -3.633552 2 N s 95 -3.339753 4 C s 226 -3.018537 9 C s 149 3.002620 6 C s 253 2.803510 10 N s 89 -1.480198 4 C py 334 -1.460294 13 C s 39 -1.408340 2 N py 172 1.261295 7 C s Vector 348 Occ=0.000000D+00 E= 5.029489D+00 MO Center= -4.6D-01, 6.8D-01, 2.8D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.138468 9 C s 334 -2.260176 13 C s 91 1.788445 4 C s 145 1.459859 6 C s 253 -1.384815 10 N s 149 1.102585 6 C s 337 -1.010395 13 C pz 118 -0.984024 5 C s 120 -0.973277 5 C py 124 -0.908740 5 C py Vector 349 Occ=0.000000D+00 E= 5.038951D+00 MO Center= -6.5D-01, -1.5D+00, -4.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.685440 4 C s 149 -1.622940 6 C s 226 -0.991886 9 C s 172 0.856723 7 C s 48 0.851844 2 N d 1 53 -0.821024 2 N d 1 37 -0.745943 2 N s 91 0.637287 4 C s 178 -0.588489 7 C py 231 0.569633 9 C px Vector 350 Occ=0.000000D+00 E= 5.053304D+00 MO Center= 6.6D-01, -3.4D-01, 2.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.121357 6 C s 334 -3.951444 13 C s 91 2.126543 4 C s 174 2.133433 7 C py 149 1.829693 6 C s 228 -1.659005 9 C py 226 1.548628 9 C s 172 -1.360996 7 C s 257 1.342331 10 N s 150 1.298427 6 C px Vector 351 Occ=0.000000D+00 E= 5.068341D+00 MO Center= -6.7D-01, -2.6D-01, -4.8D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.015751 9 C s 95 1.950124 4 C s 172 -1.921911 7 C s 149 -1.898955 6 C s 253 -0.832600 10 N s 227 0.786126 9 C px 334 0.754800 13 C s 37 0.735204 2 N s 92 0.704160 4 C px 145 0.703010 6 C s Vector 352 Occ=0.000000D+00 E= 5.073288D+00 MO Center= -3.9D-01, 5.4D-02, 9.9D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.678166 7 C s 226 -1.231773 9 C s 145 -1.018804 6 C s 410 0.997167 18 H s 227 -0.865083 9 C px 334 -0.842891 13 C s 411 0.730174 18 H s 124 0.700399 5 C py 232 0.657258 9 C py 173 -0.617964 7 C px Vector 353 Occ=0.000000D+00 E= 5.189282D+00 MO Center= 1.1D+00, 1.6D+00, 9.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.693828 4 C s 149 -2.492669 6 C s 340 1.187836 13 C py 198 1.107505 8 O pz 179 -1.095630 7 C pz 177 0.923839 7 C px 311 -0.926830 12 O s 233 0.899242 9 C pz 194 -0.887416 8 O pz 202 -0.845188 8 O pz Vector 354 Occ=0.000000D+00 E= 5.206244D+00 MO Center= 5.3D-01, -1.3D+00, -1.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.190793 5 C s 226 -1.593055 9 C s 14 1.499108 1 O s 145 -1.420419 6 C s 124 -1.326422 5 C py 336 1.295664 13 C py 334 -1.161746 13 C s 68 -1.081026 3 O s 332 1.083172 13 C py 172 1.044635 7 C s Vector 355 Occ=0.000000D+00 E= 5.219885D+00 MO Center= -1.8D-01, -6.0D-01, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.643254 6 C s 95 2.533850 4 C s 231 1.233911 9 C px 233 1.020082 9 C pz 9 0.987731 1 O pz 5 -0.805557 1 O pz 178 -0.799294 7 C py 179 -0.796342 7 C pz 306 -0.624697 12 O pz 13 -0.621007 1 O pz Vector 356 Occ=0.000000D+00 E= 5.224205D+00 MO Center= 2.1D-01, -3.3D-03, 2.6D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 1.368514 12 O s 336 -1.213500 13 C py 259 -1.060503 10 N py 341 -1.060574 13 C pz 226 1.052440 9 C s 95 -1.016881 4 C s 143 0.962834 6 C py 233 0.950666 9 C pz 92 0.942567 4 C px 91 -0.913871 4 C s Vector 357 Occ=0.000000D+00 E= 5.228860D+00 MO Center= -3.3D-01, 1.2D-01, 2.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.743152 4 C s 149 -2.694679 6 C s 226 -1.443680 9 C s 336 1.166991 13 C py 91 1.083475 4 C s 92 -1.005696 4 C px 178 -0.955102 7 C py 37 -0.891774 2 N s 253 0.838508 10 N s 9 -0.817957 1 O pz Vector 358 Occ=0.000000D+00 E= 5.239388D+00 MO Center= -8.9D-01, -1.1D+00, -3.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.858965 4 C s 149 -2.734632 6 C s 68 1.641781 3 O s 226 -1.431048 9 C s 91 1.401539 4 C s 42 1.388153 2 N px 336 1.262923 13 C py 232 1.146875 9 C py 177 1.098979 7 C px 124 1.050871 5 C py Vector 359 Occ=0.000000D+00 E= 5.247687D+00 MO Center= -1.5D+00, -8.8D-01, -4.5D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.242819 4 C s 149 -4.262368 6 C s 178 -1.764306 7 C py 68 1.536188 3 O s 232 1.439978 9 C py 118 -1.369974 5 C s 177 1.324353 7 C px 41 -1.285061 2 N s 231 1.281070 9 C px 284 1.286946 11 O s Vector 360 Occ=0.000000D+00 E= 5.262461D+00 MO Center= -1.2D+00, 1.1D+00, 1.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.166112 3 O s 42 1.776962 2 N px 14 -1.293924 1 O s 336 1.051425 13 C py 258 0.969191 10 N px 311 -0.937759 12 O s 41 -0.912946 2 N s 279 0.891506 11 O pz 123 0.867793 5 C px 96 -0.827514 4 C px Vector 361 Occ=0.000000D+00 E= 5.268038D+00 MO Center= -1.6D-01, 1.8D+00, 8.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 2.935320 12 O s 149 -1.885487 6 C s 259 -1.880126 10 N py 260 -1.773045 10 N pz 95 1.736740 4 C s 226 -1.697874 9 C s 253 1.630117 10 N s 284 -1.542527 11 O s 91 1.309877 4 C s 227 1.293937 9 C px Vector 362 Occ=0.000000D+00 E= 5.284304D+00 MO Center= 3.4D-01, -2.1D+00, -3.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.301729 6 C s 95 4.937473 4 C s 14 -3.470386 1 O s 43 -3.018109 2 N py 68 2.361373 3 O s 123 2.018182 5 C px 177 1.841992 7 C px 232 1.826773 9 C py 42 1.813299 2 N px 97 1.788627 4 C py Vector 363 Occ=0.000000D+00 E= 5.317496D+00 MO Center= -7.7D-01, -1.4D+00, -5.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.521947 6 C s 95 -3.136418 4 C s 41 -3.000328 2 N s 68 1.911424 3 O s 37 1.639276 2 N s 104 -1.603119 4 C d -2 380 -1.552687 15 H s 177 -1.362875 7 C px 226 1.360404 9 C s 42 1.283574 2 N px Vector 364 Occ=0.000000D+00 E= 5.337658D+00 MO Center= -4.4D-01, 7.0D-01, 2.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 2.511925 11 O s 258 1.838541 10 N px 257 -1.820757 10 N s 118 1.758378 5 C s 226 -1.657551 9 C s 91 -1.469667 4 C s 93 -1.307270 4 C py 145 -1.258222 6 C s 336 -1.260792 13 C py 340 1.248906 13 C py Vector 365 Occ=0.000000D+00 E= 5.343529D+00 MO Center= -6.9D-01, 7.2D-01, 1.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.762677 4 C s 284 4.239777 11 O s 149 -3.880657 6 C s 257 -3.465122 10 N s 340 3.344280 13 C py 258 2.965549 10 N px 91 2.327248 4 C s 177 2.102873 7 C px 226 2.101562 9 C s 172 -2.071901 7 C s Vector 366 Occ=0.000000D+00 E= 5.390083D+00 MO Center= 1.2D-01, -3.3D-01, 5.1D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 2.004585 10 N s 143 1.946773 6 C py 115 1.794270 5 C px 169 -1.597968 7 C px 223 -1.584452 9 C px 149 -1.573904 6 C s 41 -1.563415 2 N s 88 1.569697 4 C px 95 1.421086 4 C s 173 -1.244443 7 C px Vector 367 Occ=0.000000D+00 E= 5.411596D+00 MO Center= -8.6D-01, 2.3D-01, -1.4D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -2.743887 3 O s 41 2.580542 2 N s 336 -2.134421 13 C py 340 2.132596 13 C py 42 -2.072144 2 N px 91 -1.561445 4 C s 339 1.442128 13 C px 358 -1.258931 14 O px 93 -1.228465 4 C py 412 1.161071 18 H s Vector 368 Occ=0.000000D+00 E= 5.652077D+00 MO Center= -6.1D-01, 6.0D-01, 2.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.054441 13 C s 95 2.870615 4 C s 257 -2.456813 10 N s 41 -2.349677 2 N s 149 -2.361259 6 C s 228 1.996947 9 C py 232 1.734981 9 C py 93 -1.704792 4 C py 255 1.596712 10 N py 50 -1.351156 2 N d -2 Vector 369 Occ=0.000000D+00 E= 5.674679D+00 MO Center= -7.7D-01, 5.2D-01, -1.7D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.392529 10 N s 149 -1.949933 6 C s 311 -1.899666 12 O s 172 -1.747691 7 C s 231 1.711080 9 C px 95 1.532737 4 C s 173 1.521717 7 C px 227 1.470655 9 C px 54 -1.330162 2 N d 2 266 -1.310602 10 N d -2 Vector 370 Occ=0.000000D+00 E= 5.691298D+00 MO Center= -5.9D-01, -4.0D-01, -1.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.174005 2 N s 93 2.100135 4 C py 39 1.864968 2 N py 172 1.740847 7 C s 255 1.518136 10 N py 50 1.501567 2 N d -2 97 1.474540 4 C py 95 1.383112 4 C s 149 -1.368489 6 C s 257 -1.372365 10 N s Vector 371 Occ=0.000000D+00 E= 5.725840D+00 MO Center= -8.5D-01, 1.2D-01, -1.1D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.725290 9 C s 118 -1.866554 5 C s 334 -1.581531 13 C s 257 -1.560663 10 N s 41 1.550449 2 N s 91 1.506251 4 C s 361 -1.492584 14 O s 341 1.429611 13 C pz 365 1.388230 14 O s 360 -1.370995 14 O pz Vector 372 Occ=0.000000D+00 E= 5.749555D+00 MO Center= -4.6D-01, -8.8D-01, -1.9D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.352390 13 C s 54 2.169156 2 N d 2 108 1.810264 4 C d 2 14 -1.771686 1 O s 311 -1.775804 12 O s 257 1.697058 10 N s 104 1.524676 4 C d -2 226 1.361583 9 C s 68 1.315981 3 O s 335 1.289624 13 C px Vector 373 Occ=0.000000D+00 E= 5.837730D+00 MO Center= 1.6D+00, 1.4D+00, 9.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.168852 4 C s 149 -3.881909 6 C s 199 -3.718353 8 O s 257 -3.045077 10 N s 232 2.594270 9 C py 178 -2.000280 7 C py 334 -1.846480 13 C s 172 1.814129 7 C s 91 1.773728 4 C s 174 1.684668 7 C py Vector 374 Occ=0.000000D+00 E= 6.193689D+00 MO Center= -8.4D-01, -1.3D-02, -1.2D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.020500 4 C s 95 -3.058539 4 C s 149 2.715861 6 C s 336 2.476431 13 C py 37 -1.889331 2 N s 420 -1.615377 19 H s 257 1.485459 10 N s 253 -1.364761 10 N s 340 -1.369665 13 C py 359 1.369602 14 O py Vector 375 Occ=0.000000D+00 E= 6.213946D+00 MO Center= -7.2D-01, 1.0D+00, -1.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.277296 9 C s 334 -2.542054 13 C s 253 -2.527844 10 N s 41 2.447888 2 N s 336 -2.454485 13 C py 95 -2.377898 4 C s 257 2.204274 10 N s 149 2.031586 6 C s 280 2.039238 11 O s 227 -1.903141 9 C px Vector 376 Occ=0.000000D+00 E= 6.246266D+00 MO Center= -8.4D-01, -8.7D-01, -3.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.960205 4 C s 37 2.886266 2 N s 149 -2.824770 6 C s 41 -2.464779 2 N s 91 -2.320073 4 C s 253 -2.186949 10 N s 226 1.931148 9 C s 64 -1.900702 3 O s 10 -1.820084 1 O s 257 1.644078 10 N s Vector 377 Occ=0.000000D+00 E= 6.348671D+00 MO Center= 2.0D+00, 1.5D+00, 1.1D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.709965 6 C s 95 2.503308 4 C s 196 -1.968973 8 O px 185 -1.846333 7 C d -2 162 1.624412 6 C d 2 390 -1.527848 16 H s 227 -1.297066 9 C px 172 1.272797 7 C s 177 1.264480 7 C px 170 -1.147011 7 C py Vector 378 Occ=0.000000D+00 E= 6.504390D+00 MO Center= -7.5D-01, 1.9D+00, 6.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 3.216925 12 O s 280 -2.611091 11 O s 311 -2.474488 12 O s 227 2.048592 9 C px 284 1.841648 11 O s 334 1.698899 13 C s 172 -1.629422 7 C s 254 -1.573481 10 N px 258 1.498372 10 N px 250 -1.481610 10 N px Vector 379 Occ=0.000000D+00 E= 6.519287D+00 MO Center= -9.5D-01, -2.2D+00, -6.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -3.126550 3 O s 334 3.035990 13 C s 10 2.917459 1 O s 118 -2.204552 5 C s 38 -2.053763 2 N px 92 2.049745 4 C px 14 -1.961171 1 O s 68 1.932152 3 O s 34 -1.842239 2 N px 93 -1.557058 4 C py Vector 380 Occ=0.000000D+00 E= 6.930981D+00 MO Center= -3.8D-01, -3.4D+00, -7.9D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.864099 1 O d 1 20 -0.434254 1 O d 0 26 -0.424829 1 O d 1 41 -0.391889 2 N s 73 0.359417 3 O d -1 19 -0.321821 1 O d -1 91 0.280881 4 C s 337 0.255469 13 C pz 365 0.227965 14 O s 18 0.222214 1 O d -2 Vector 381 Occ=0.000000D+00 E= 6.942863D+00 MO Center= -2.8D-01, 2.9D+00, 1.3D+00, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 0.851234 13 C s 318 -0.706122 12 O d 1 257 -0.654867 10 N s 319 -0.604975 12 O d 2 149 0.548612 6 C s 228 0.534721 9 C py 254 -0.419854 10 N px 95 -0.407476 4 C s 316 -0.406597 12 O d -1 323 0.348748 12 O d 1 Vector 382 Occ=0.000000D+00 E= 6.961403D+00 MO Center= -1.7D+00, -2.5D+00, -9.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.570218 6 C s 95 -1.240862 4 C s 73 -0.997719 3 O d -1 231 -0.679920 9 C px 92 0.676224 4 C px 336 -0.669001 13 C py 226 0.619091 9 C s 178 0.582361 7 C py 257 -0.574206 10 N s 118 -0.556146 5 C s Vector 383 Occ=0.000000D+00 E= 6.994780D+00 MO Center= -1.4D+00, 2.1D+00, 1.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 -0.810665 13 C py 149 0.803068 6 C s 95 -0.713875 4 C s 336 -0.630789 13 C py 290 0.627418 11 O d 0 289 0.532342 11 O d -1 365 -0.519706 14 O s 421 0.496180 19 H s 118 -0.485357 5 C s 97 0.475845 4 C py Vector 384 Occ=0.000000D+00 E= 7.021613D+00 MO Center= -9.4D-01, -1.8D+00, -5.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.426389 13 C s 41 -1.249511 2 N s 93 -0.952768 4 C py 118 -0.941080 5 C s 257 -0.800863 10 N s 226 0.660657 9 C s 380 0.638118 15 H s 336 -0.587311 13 C py 232 0.583955 9 C py 74 -0.558282 3 O d 0 Vector 385 Occ=0.000000D+00 E= 7.026618D+00 MO Center= 1.2D-01, 1.8D+00, 1.0D+00, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.769325 7 C s 257 1.242049 10 N s 227 -1.188898 9 C px 280 1.044024 11 O s 336 -0.982919 13 C py 229 -0.920321 9 C pz 254 0.920857 10 N px 228 -0.835660 9 C py 334 -0.711740 13 C s 173 -0.691910 7 C px Vector 386 Occ=0.000000D+00 E= 7.041805D+00 MO Center= 1.8D+00, 1.6D+00, 1.1D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 210 0.780404 8 O d 1 208 0.578970 8 O d -1 226 -0.534789 9 C s 215 -0.487368 8 O d 1 311 0.463628 12 O s 211 0.413765 8 O d 2 118 -0.384470 5 C s 38 -0.363939 2 N px 172 0.360558 7 C s 213 -0.356057 8 O d -1 Vector 387 Occ=0.000000D+00 E= 7.054948D+00 MO Center= -9.0D-01, -2.2D+00, -7.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.390947 5 C s 172 1.575507 7 C s 227 -1.544118 9 C px 145 -1.459526 6 C s 10 -1.326686 1 O s 38 1.246896 2 N px 91 -1.232518 4 C s 64 1.224396 3 O s 334 -1.173172 13 C s 336 -1.124992 13 C py Vector 388 Occ=0.000000D+00 E= 7.085861D+00 MO Center= -1.3D+00, 1.8D+00, 6.1D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 2.993492 13 C py 226 -2.030371 9 C s 93 1.872410 4 C py 91 1.290421 4 C s 172 1.255811 7 C s 92 -1.243588 4 C px 307 -1.124270 12 O s 118 1.039681 5 C s 335 -0.956591 13 C px 284 -0.936550 11 O s Vector 389 Occ=0.000000D+00 E= 7.105900D+00 MO Center= 1.6D+00, 1.9D+00, 1.2D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 0.785472 5 C s 149 0.739341 6 C s 95 -0.708639 4 C s 209 -0.684059 8 O d 0 208 -0.560086 8 O d -1 172 0.530332 7 C s 334 -0.529388 13 C s 92 -0.473167 4 C px 93 0.473318 4 C py 214 0.464007 8 O d 0 Vector 390 Occ=0.000000D+00 E= 7.118917D+00 MO Center= -8.9D-01, -2.1D+00, -5.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.722646 1 O d -1 336 -0.647390 13 C py 75 0.598681 3 O d 1 226 0.589031 9 C s 24 -0.509180 1 O d -1 337 -0.501975 13 C pz 91 -0.488926 4 C s 93 -0.481449 4 C py 334 0.439460 13 C s 80 -0.428143 3 O d 1 Vector 391 Occ=0.000000D+00 E= 7.122367D+00 MO Center= -9.8D-01, 1.5D+00, 3.6D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.284102 4 C s 149 -1.261622 6 C s 172 -1.013085 7 C s 226 0.809145 9 C s 118 -0.633901 5 C s 227 0.572303 9 C px 291 0.541137 11 O d 1 178 -0.496164 7 C py 232 0.497232 9 C py 231 0.493147 9 C px Vector 392 Occ=0.000000D+00 E= 7.154361D+00 MO Center= -8.4D-01, 5.9D-01, 1.7D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 1.031445 9 C s 172 -0.934924 7 C s 317 -0.608428 12 O d 0 227 0.596513 9 C px 173 0.508643 7 C px 336 -0.438880 13 C py 75 0.435469 3 O d 1 290 0.433252 11 O d 0 322 0.425383 12 O d 0 334 0.408595 13 C s Vector 393 Occ=0.000000D+00 E= 7.159962D+00 MO Center= -1.0D+00, -1.1D+00, -5.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.167787 5 C s 92 -1.003044 4 C px 95 -0.865017 4 C s 149 0.778623 6 C s 334 -0.754961 13 C s 119 -0.721558 5 C px 93 0.658589 4 C py 227 0.648028 9 C px 75 -0.631902 3 O d 1 232 -0.610726 9 C py Vector 394 Occ=0.000000D+00 E= 7.176260D+00 MO Center= -1.0D+00, 7.0D-01, -9.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.458395 13 C s 92 1.801877 4 C px 172 -1.657507 7 C s 118 -1.632248 5 C s 149 -1.523563 6 C s 95 1.433791 4 C s 227 1.396609 9 C px 337 0.949557 13 C pz 119 0.914339 5 C px 93 -0.866670 4 C py Vector 395 Occ=0.000000D+00 E= 7.236888D+00 MO Center= -1.0D+00, 3.3D-01, -2.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 0.816062 9 C px 256 -0.570324 10 N pz 39 -0.565920 2 N py 38 0.561859 2 N px 254 -0.558063 10 N px 255 -0.533232 10 N py 307 0.509393 12 O s 92 -0.500542 4 C px 72 -0.487553 3 O d -2 10 -0.431168 1 O s Vector 396 Occ=0.000000D+00 E= 7.257231D+00 MO Center= -1.0D+00, -4.2D-01, -2.7D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.170088 5 C s 172 1.128118 7 C s 145 -1.016692 6 C s 91 -0.759694 4 C s 68 -0.709129 3 O s 226 -0.643278 9 C s 95 -0.638912 4 C s 149 0.627370 6 C s 284 -0.621611 11 O s 72 0.599979 3 O d -2 Vector 397 Occ=0.000000D+00 E= 7.290872D+00 MO Center= -2.0D-02, -1.0D-01, -7.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.569722 7 C s 226 -2.151487 9 C s 336 1.755867 13 C py 199 -1.524414 8 O s 145 -1.471410 6 C s 118 1.328563 5 C s 228 1.161091 9 C py 203 -1.099187 8 O s 257 1.089706 10 N s 95 -1.054510 4 C s Vector 398 Occ=0.000000D+00 E= 7.311200D+00 MO Center= 1.1D+00, 1.1D+00, 5.2D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.404657 7 C s 199 -3.028154 8 O s 145 -2.462635 6 C s 149 1.791574 6 C s 201 1.566758 8 O py 203 -1.404445 8 O s 95 -1.307896 4 C s 400 1.202323 17 H s 178 1.169483 7 C py 336 -0.995804 13 C py Vector 399 Occ=0.000000D+00 E= 7.340147D+00 MO Center= -4.2D-01, 1.6D+00, -1.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.286973 9 C s 172 -1.738039 7 C s 365 -1.535701 14 O s 257 -1.488730 10 N s 199 1.431288 8 O s 361 -1.408619 14 O s 255 1.297919 10 N py 254 -1.129034 10 N px 228 1.012270 9 C py 420 0.933725 19 H s Vector 400 Occ=0.000000D+00 E= 7.376504D+00 MO Center= -9.5D-01, -6.9D-01, -7.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.759580 4 C s 41 -2.155179 2 N s 95 1.947738 4 C s 149 -1.826793 6 C s 253 -1.717008 10 N s 37 -1.707163 2 N s 39 -1.526456 2 N py 92 -1.258961 4 C px 172 -1.161931 7 C s 336 1.159639 13 C py Vector 401 Occ=0.000000D+00 E= 7.390511D+00 MO Center= -9.5D-01, 1.9D-01, -1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -2.139776 9 C s 91 2.000762 4 C s 361 -1.938538 14 O s 334 1.811196 13 C s 336 1.710847 13 C py 365 -1.657653 14 O s 257 1.568048 10 N s 149 1.256115 6 C s 364 -1.057837 14 O pz 92 -1.031051 4 C px Vector 402 Occ=0.000000D+00 E= 7.413874D+00 MO Center= -1.2D+00, 5.1D-01, -9.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 -2.696022 10 N s 226 2.591981 9 C s 257 -2.497315 10 N s 91 -2.354792 4 C s 284 2.207456 11 O s 336 -2.123762 13 C py 41 1.987820 2 N s 227 -1.598674 9 C px 68 -1.523991 3 O s 149 1.431903 6 C s Vector 403 Occ=0.000000D+00 E= 7.442920D+00 MO Center= 5.7D-01, 2.2D+00, 1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -2.984855 12 O s 253 2.799551 10 N s 307 -2.054381 12 O s 255 1.378746 10 N py 258 1.352206 10 N px 284 1.285948 11 O s 260 1.135649 10 N pz 309 1.083272 12 O py 310 1.005155 12 O pz 334 -0.985015 13 C s Vector 404 Occ=0.000000D+00 E= 7.461610D+00 MO Center= -7.5D-01, -2.9D+00, -7.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 5.413391 2 N s 10 -2.338187 1 O s 14 -2.134461 1 O s 149 1.983571 6 C s 95 -1.878653 4 C s 91 -1.749024 4 C s 64 -1.565735 3 O s 12 -1.508524 1 O py 119 -1.158178 5 C px 340 -1.128855 13 C py Vector 405 Occ=0.000000D+00 E= 7.484324D+00 MO Center= -1.4D+00, -2.6D-01, -4.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.854947 1 O s 68 -2.834451 3 O s 284 2.310409 11 O s 38 -2.169699 2 N px 92 2.132625 4 C px 42 -1.985873 2 N px 311 -1.867208 12 O s 280 1.843717 11 O s 254 1.815231 10 N px 64 -1.796740 3 O s Vector 406 Occ=0.000000D+00 E= 7.497662D+00 MO Center= -9.2D-02, 9.6D-01, 5.6D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 3.003061 12 O s 172 -2.620319 7 C s 68 -2.512158 3 O s 334 2.518496 13 C s 118 -2.440042 5 C s 284 -2.283343 11 O s 254 -2.122000 10 N px 14 1.932491 1 O s 92 1.941994 4 C px 307 1.881167 12 O s Vector 407 Occ=0.000000D+00 E= 7.510893D+00 MO Center= -4.7D-02, 9.5D-01, 3.9D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 3.769319 10 N s 14 2.752246 1 O s 95 2.437753 4 C s 68 -2.353278 3 O s 149 -2.117984 6 C s 38 -1.982142 2 N px 42 -1.978339 2 N px 92 1.942393 4 C px 280 -1.763458 11 O s 172 -1.749741 7 C s Vector 408 Occ=0.000000D+00 E= 7.650955D+00 MO Center= 2.0D+00, 1.9D+00, 1.2D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.445653 4 C s 145 2.380986 6 C s 174 2.348865 7 C py 200 2.352650 8 O px 149 -2.305195 6 C s 400 -2.281939 17 H s 334 -1.829157 13 C s 203 -1.680368 8 O s 253 1.586680 10 N s 177 1.530678 7 C px Vector 409 Occ=0.000000D+00 E= 7.713965D+00 MO Center= -8.1D-01, 4.2D-01, -1.7D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 2.237144 14 O s 420 2.135989 19 H s 334 -1.768372 13 C s 363 -1.559206 14 O py 232 1.194847 9 C py 340 -1.192095 13 C py 362 1.083419 14 O px 149 -1.040863 6 C s 231 0.993851 9 C px 364 0.984172 14 O pz Vector 410 Occ=0.000000D+00 E= 2.397835D+01 MO Center= 1.0D+00, -4.4D-01, 1.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.881684 4 C s 149 -1.553251 6 C s 137 1.087287 6 C s 110 1.076537 5 C s 334 -1.067034 13 C s 136 -0.996631 6 C s 109 -0.985689 5 C s 83 0.957637 4 C s 164 0.882568 7 C s 82 -0.876834 4 C s Vector 411 Occ=0.000000D+00 E= 2.421133D+01 MO Center= -1.2D-01, -1.8D-01, -1.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.929938 13 C s 326 1.643251 13 C s 325 -1.490554 13 C s 95 1.029174 4 C s 149 -1.030884 6 C s 83 -1.005391 4 C s 93 -0.953023 4 C py 82 0.912881 4 C s 218 -0.883842 9 C s 217 0.802382 9 C s Vector 412 Occ=0.000000D+00 E= 2.428846D+01 MO Center= 9.9D-01, 2.1D-01, 3.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 164 1.637301 7 C s 163 -1.477022 7 C s 83 -0.934287 4 C s 218 0.926873 9 C s 168 -0.855567 7 C s 82 0.844715 4 C s 217 -0.837214 9 C s 95 0.828325 4 C s 257 -0.770984 10 N s 110 -0.701629 5 C s Vector 413 Occ=0.000000D+00 E= 2.430560D+01 MO Center= 7.9D-01, 2.7D-01, 3.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 1.395369 9 C s 217 -1.262207 9 C s 164 -1.130541 7 C s 163 1.020906 7 C s 137 0.970876 6 C s 83 -0.928289 4 C s 136 -0.879571 6 C s 82 0.839198 4 C s 227 0.660678 9 C px 222 -0.608180 9 C s Vector 414 Occ=0.000000D+00 E= 2.433846D+01 MO Center= 1.3D+00, -1.1D+00, 3.7D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 1.700664 5 C s 109 -1.537461 5 C s 137 -1.135818 6 C s 136 1.027649 6 C s 83 -0.821937 4 C s 149 0.806320 6 C s 82 0.743655 4 C s 114 -0.746043 5 C s 95 -0.678754 4 C s 120 0.622646 5 C py Vector 415 Occ=0.000000D+00 E= 2.453691D+01 MO Center= 3.3D-01, -2.1D-01, -3.3D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 326 1.423290 13 C s 325 -1.273384 13 C s 149 1.173695 6 C s 95 -1.115650 4 C s 137 -0.953384 6 C s 118 -0.919517 5 C s 218 0.879124 9 C s 83 0.857206 4 C s 136 0.853785 6 C s 330 -0.809538 13 C s Vector 416 Occ=0.000000D+00 E= 3.583566D+01 MO Center= -6.6D-01, 3.7D-01, 1.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 245 -1.808564 10 N s 244 1.689106 10 N s 29 -1.426424 2 N s 28 1.332372 2 N s 149 0.910846 6 C s 95 -0.809681 4 C s 257 -0.800961 10 N s 227 -0.654041 9 C px 226 0.541025 9 C s 228 0.527401 9 C py Vector 417 Occ=0.000000D+00 E= 3.585491D+01 MO Center= -6.8D-01, -7.1D-01, -1.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 -1.809526 2 N s 28 1.689245 2 N s 245 1.427619 10 N s 244 -1.332557 10 N s 41 -0.910251 2 N s 118 0.739634 5 C s 93 -0.729080 4 C py 257 0.707299 10 N s 228 -0.633683 9 C py 227 0.565886 9 C px Vector 418 Occ=0.000000D+00 E= 5.024061D+01 MO Center= -1.0D+00, 5.2D-01, 6.2D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.675607 10 N s 272 1.339978 11 O s 41 1.310784 2 N s 271 -1.283416 11 O s 299 1.185111 12 O s 298 -1.135111 12 O s 56 1.070608 3 O s 55 -1.025459 3 O s 2 0.913018 1 O s 1 -0.874594 1 O s Vector 419 Occ=0.000000D+00 E= 5.025499D+01 MO Center= -8.3D-01, -8.7D-01, -1.6D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.552824 2 N s 2 1.342403 1 O s 1 -1.285459 1 O s 257 -1.289470 10 N s 56 1.271004 3 O s 55 -1.216982 3 O s 299 -1.068437 12 O s 298 1.023001 12 O s 272 -0.888924 11 O s 271 0.851112 11 O s Vector 420 Occ=0.000000D+00 E= 5.027119D+01 MO Center= 1.7D+00, 1.7D+00, 1.1D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 -2.189627 8 O s 190 2.092696 8 O s 199 -1.018763 8 O s 174 0.752818 7 C py 145 0.738505 6 C s 173 0.724619 7 C px 118 -0.710727 5 C s 272 -0.678806 11 O s 271 0.649669 11 O s 334 -0.595903 13 C s Vector 421 Occ=0.000000D+00 E= 5.033822D+01 MO Center= -7.7D-01, 4.6D-01, -1.6D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 353 -2.245712 14 O s 352 2.146652 14 O s 361 -0.954653 14 O s 334 0.466124 13 C s 272 -0.432602 11 O s 337 -0.432844 13 C pz 271 0.413370 11 O s 357 0.395942 14 O s 145 0.361795 6 C s 364 -0.359198 14 O pz Vector 422 Occ=0.000000D+00 E= 5.036074D+01 MO Center= -9.2D-01, 3.7D-01, 1.5D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 299 -1.274899 12 O s 272 1.217624 11 O s 298 1.217632 12 O s 271 -1.162903 11 O s 56 -1.131448 3 O s 55 1.080640 3 O s 2 0.985123 1 O s 1 -0.940964 1 O s 311 0.612252 12 O s 280 0.540909 11 O s Vector 423 Occ=0.000000D+00 E= 5.036725D+01 MO Center= -7.7D-01, -6.7D-01, -1.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 -1.319230 1 O s 1 1.259915 1 O s 56 1.217081 3 O s 55 -1.162254 3 O s 299 -1.123436 12 O s 298 1.072815 12 O s 272 0.898864 11 O s 271 -0.858339 11 O s 334 -0.835045 13 C s 10 -0.555532 1 O s center of mass -------------- x = -0.04049419 y = 0.02117960 z = -0.00047204 moments of inertia (a.u.) ------------------ 3490.509565008612 -190.122980247165 -442.146666330874 -190.122980247165 1801.776598952937 -876.874632477535 -442.146666330874 -876.874632477535 4104.397179304480 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -52.000000 -52.000000 103.000000 1 1 0 0 2.063960 0.775355 0.775355 0.513250 1 0 1 0 0.248792 -0.735151 -0.735151 1.719095 1 0 0 1 0.621911 0.237389 0.237389 0.147133 2 2 0 0 -62.493146 -357.433806 -357.433806 652.374466 2 1 1 0 -1.767970 -45.844724 -45.844724 89.921479 2 1 0 1 -0.305504 -118.083055 -118.083055 235.860606 2 0 2 0 -94.873746 -780.411935 -780.411935 1465.950124 2 0 1 1 -11.320281 -225.027041 -225.027041 438.733802 2 0 0 2 -67.798135 -187.033891 -187.033891 306.269648 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 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: 428 number of shells: 184 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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: 911 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=pbe0 formula=C6H5N2O6 charge=-1 mult=1 charge = -1.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275276 -6.789385 -1.464570 -0.000009 -0.000148 0.000008 2 N -1.357575 -4.712648 -1.350877 -0.000155 0.000044 -0.000019 3 O -3.641574 -4.481771 -1.756196 0.000144 0.000001 0.000005 4 C 0.035979 -2.545360 -0.709970 0.000010 0.000142 -0.000048 5 C 2.543208 -2.780208 -0.102798 0.000118 0.000103 -0.000296 6 C 3.926248 -0.746916 0.808106 -0.000112 -0.000097 0.000152 7 C 2.716843 1.550355 1.340508 0.000059 -0.000098 -0.000051 8 O 4.086824 3.434103 2.393273 0.000224 0.000021 -0.000101 9 C 0.168745 1.860095 0.780717 -0.000126 0.000172 0.000149 10 N -1.167439 4.064529 1.339192 0.000240 -0.000018 -0.000109 11 O -3.295653 4.306530 0.347166 -0.000172 0.000003 -0.000064 12 O -0.287888 5.692369 2.752809 0.000022 -0.000112 0.000010 13 C -1.269581 -0.056318 -0.744192 -0.000058 -0.000147 0.000149 14 O -1.561025 0.764247 -3.322839 0.000008 0.000106 -0.000048 15 H 3.403507 -4.625737 -0.289515 -0.000050 -0.000016 0.000116 16 H 5.922751 -0.943795 1.226511 0.000042 0.000064 -0.000040 17 H 5.770691 2.794187 2.604310 -0.000166 0.000043 0.000156 18 H -3.161676 -0.261515 0.054196 0.000019 0.000014 0.000031 19 H -2.678846 2.194162 -3.197928 -0.000039 -0.000076 0.000001 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.02 | 23.71 | ---------------------------------------- | WALL | 0.02 | 26.34 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 13 -791.76719055 -4.0D-06 0.00019 0.00005 0.00137 0.00627 1814.2 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 1.24071 0.00013 2 Stretch 2 3 1.23359 -0.00014 3 Stretch 2 4 1.40505 0.00010 4 Stretch 4 5 1.37076 0.00003 5 Stretch 4 13 1.48745 -0.00004 6 Stretch 5 6 1.38770 -0.00001 7 Stretch 5 15 1.08203 -0.00002 8 Stretch 6 7 1.40243 -0.00004 9 Stretch 6 16 1.08447 0.00003 10 Stretch 7 8 1.35263 0.00010 11 Stretch 7 9 1.39025 0.00006 12 Stretch 8 17 0.95976 -0.00015 13 Stretch 9 10 1.39575 -0.00019 14 Stretch 9 13 1.50297 0.00002 15 Stretch 10 11 1.24912 0.00018 16 Stretch 10 12 1.23217 -0.00006 17 Stretch 13 14 1.44027 0.00006 18 Stretch 13 18 1.09215 -0.00001 19 Stretch 14 19 0.96272 -0.00004 20 Bend 1 2 3 122.11175 -0.00002 21 Bend 1 2 4 119.50036 0.00006 22 Bend 2 4 5 119.37851 0.00002 23 Bend 2 4 13 118.42999 -0.00003 24 Bend 3 2 4 118.38274 -0.00004 25 Bend 4 5 6 121.43945 0.00001 26 Bend 4 5 15 117.88246 -0.00001 27 Bend 4 13 9 110.83876 -0.00001 28 Bend 4 13 14 109.16204 -0.00000 29 Bend 4 13 18 109.45468 0.00001 30 Bend 5 4 13 122.18782 0.00001 31 Bend 5 6 7 120.08027 0.00001 32 Bend 5 6 16 120.67915 0.00003 33 Bend 6 5 15 120.64025 -0.00000 34 Bend 6 7 8 118.48791 0.00002 35 Bend 6 7 9 120.13237 -0.00001 36 Bend 7 6 16 119.13288 -0.00003 37 Bend 7 8 17 106.58918 0.00005 38 Bend 7 9 10 123.00865 -0.00000 39 Bend 7 9 13 121.73700 -0.00000 40 Bend 8 7 9 121.37937 -0.00001 41 Bend 9 10 11 116.96481 0.00003 42 Bend 9 10 12 121.43167 -0.00006 43 Bend 9 13 14 111.06824 0.00000 44 Bend 9 13 18 108.88432 -0.00000 45 Bend 10 9 13 114.90227 0.00001 46 Bend 11 10 12 121.60318 0.00004 47 Bend 13 14 19 103.75123 -0.00001 48 Bend 14 13 18 107.35634 -0.00000 49 Torsion 1 2 4 5 -3.10377 0.00001 50 Torsion 1 2 4 13 176.21463 0.00002 51 Torsion 2 4 5 6 -172.83355 0.00004 52 Torsion 2 4 5 15 4.94246 -0.00002 53 Torsion 2 4 13 9 160.93433 0.00000 54 Torsion 2 4 13 14 -76.41797 -0.00000 55 Torsion 2 4 13 18 40.81949 -0.00000 56 Torsion 3 2 4 5 176.08812 0.00000 57 Torsion 3 2 4 13 -4.59348 0.00002 58 Torsion 4 5 6 7 5.70571 -0.00004 59 Torsion 4 5 6 16 -178.09995 -0.00001 60 Torsion 4 13 9 7 20.47877 -0.00003 61 Torsion 4 13 9 10 -166.14094 -0.00003 62 Torsion 4 13 14 19 169.62251 -0.00002 63 Torsion 5 4 13 9 -19.76748 0.00001 64 Torsion 5 4 13 14 102.88022 0.00001 65 Torsion 5 4 13 18 -139.88233 0.00001 66 Torsion 5 6 7 8 175.38265 0.00002 67 Torsion 5 6 7 9 -4.83065 0.00003 68 Torsion 6 5 4 13 7.87471 0.00002 69 Torsion 6 7 8 17 -0.23707 -0.00007 70 Torsion 6 7 9 10 177.78148 0.00001 71 Torsion 6 7 9 13 -9.38121 0.00001 72 Torsion 7 6 5 15 -172.00946 0.00002 73 Torsion 7 9 10 11 167.27591 0.00001 74 Torsion 7 9 10 12 -12.93218 -0.00002 75 Torsion 7 9 13 14 -101.05554 -0.00003 76 Torsion 7 9 13 18 140.93314 -0.00002 77 Torsion 8 7 6 16 -0.87040 -0.00002 78 Torsion 8 7 9 10 -2.43812 0.00002 79 Torsion 8 7 9 13 170.39920 0.00002 80 Torsion 9 7 6 16 178.91630 -0.00001 81 Torsion 9 7 8 17 179.97902 -0.00008 82 Torsion 9 13 14 19 -67.86732 -0.00003 83 Torsion 10 9 13 14 72.32475 -0.00002 84 Torsion 10 9 13 18 -45.68657 -0.00002 85 Torsion 11 10 9 13 -6.01014 0.00001 86 Torsion 12 10 9 13 173.78176 -0.00003 87 Torsion 13 4 5 15 -174.34928 -0.00003 88 Torsion 15 5 6 16 4.18488 0.00005 89 Torsion 18 13 14 19 51.06603 -0.00003 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 27 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 27 5s4p2d O 6-311++G(2d,2p) 11 27 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 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: 428 number of shells: 184 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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: 911 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 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.11908E-06 Largest S eigenvalue : 8.75065E-06 !! The overlap matrix has 5 vectors deemed linearly dependent with eigenvalues: 1.12D-06 1.80D-06 2.34D-06 7.52D-06 8.75D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Time after variat. SCF: 1817.2 Time prior to 1st pass: 1817.2 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62248746 Stack Space remaining (MW): 62.26 62256420 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -791.7671825939 -1.72D+03 6.81D-05 6.29D-05 1824.8 d= 0,ls=0.0,diis 2 -791.7671927293 -1.01D-05 5.84D-06 9.67D-07 1832.6 d= 0,ls=0.0,diis 3 -791.7671928167 -8.74D-08 2.27D-06 9.79D-07 1840.1 Total DFT energy = -791.767192816738 One electron energy = -2944.627813345448 Coulomb energy = 1323.019200190895 Exchange-Corr. energy = -99.188830478179 Nuclear repulsion energy = 929.030250815995 Numeric. integr. density = 104.000003571045 Total iterative time = 22.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.913831D+01 MO Center= 2.2D+00, 1.8D+00, 1.3D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.551690 8 O s 191 0.469513 8 O s Vector 2 Occ=2.000000D+00 E=-1.907827D+01 MO Center= -1.7D+00, 2.3D+00, 1.8D-01, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.551628 11 O s 272 0.469544 11 O s Vector 3 Occ=2.000000D+00 E=-1.907737D+01 MO Center= -1.5D-01, 3.0D+00, 1.5D+00, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.551625 12 O s 299 0.469541 12 O s 257 -0.030110 10 N s Vector 4 Occ=2.000000D+00 E=-1.907659D+01 MO Center= -1.9D+00, -2.4D+00, -9.3D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.551670 3 O s 56 0.469582 3 O s 41 -0.026251 2 N s Vector 5 Occ=2.000000D+00 E=-1.907293D+01 MO Center= -1.5D-01, -3.6D+00, -7.7D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.551674 1 O s 2 0.469579 1 O s 41 -0.026521 2 N s Vector 6 Occ=2.000000D+00 E=-1.906419D+01 MO Center= -8.3D-01, 4.0D-01, -1.8D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 0.551693 14 O s 353 0.469535 14 O s Vector 7 Occ=2.000000D+00 E=-1.446660D+01 MO Center= -6.2D-01, 2.2D+00, 7.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 0.557912 10 N s 245 0.465538 10 N s Vector 8 Occ=2.000000D+00 E=-1.446262D+01 MO Center= -7.2D-01, -2.5D+00, -7.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.557911 2 N s 29 0.465540 2 N s Vector 9 Occ=2.000000D+00 E=-1.019186D+01 MO Center= 1.4D+00, 8.2D-01, 7.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.563376 7 C s 164 0.463075 7 C s 95 -0.029064 4 C s Vector 10 Occ=2.000000D+00 E=-1.015559D+01 MO Center= -6.7D-01, -3.0D-02, -3.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 0.563479 13 C s 326 0.462997 13 C s Vector 11 Occ=2.000000D+00 E=-1.012911D+01 MO Center= 8.9D-02, 9.8D-01, 4.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 0.563283 9 C s 218 0.463045 9 C s Vector 12 Occ=2.000000D+00 E=-1.012412D+01 MO Center= 5.1D-02, -1.4D+00, -3.7D-01, r^2= 7.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 0.556363 4 C s 83 0.457418 4 C s 109 0.087831 5 C s 110 0.072341 5 C s Vector 13 Occ=2.000000D+00 E=-1.012181D+01 MO Center= 1.3D+00, -1.5D+00, -6.1D-02, r^2= 7.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 0.556279 5 C s 110 0.457382 5 C s 82 -0.087972 4 C s 83 -0.072226 4 C s Vector 14 Occ=2.000000D+00 E=-1.010280D+01 MO Center= 2.1D+00, -4.0D-01, 4.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 0.563170 6 C s 137 0.463035 6 C s 95 -0.028314 4 C s 149 0.028030 6 C s Vector 15 Occ=2.000000D+00 E=-1.106239D+00 MO Center= -7.5D-01, 2.4D+00, 7.7D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.402350 10 N s 303 0.265464 12 O s 276 0.252120 11 O s 257 0.218166 10 N s 307 0.203536 12 O s 280 0.190240 11 O s 253 0.163077 10 N s 245 -0.143996 10 N s 311 -0.109061 12 O s 299 -0.094676 12 O s Vector 16 Occ=2.000000D+00 E=-1.103374D+00 MO Center= -8.8D-01, -2.7D+00, -7.7D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.403218 2 N s 60 0.266495 3 O s 6 0.253953 1 O s 41 0.213427 2 N s 64 0.199875 3 O s 10 0.194559 1 O s 37 0.155620 2 N s 29 -0.144195 2 N s 14 -0.101881 1 O s 68 -0.099028 3 O s Vector 17 Occ=2.000000D+00 E=-1.002054D+00 MO Center= 2.1D+00, 1.6D+00, 1.2D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 0.502454 8 O s 199 0.422175 8 O s 191 -0.176460 8 O s 168 0.173858 7 C s 190 -0.109652 8 O s 399 0.088588 17 H s 173 -0.086216 7 C px 226 -0.081419 9 C s 174 -0.078560 7 C py 197 -0.078009 8 O py Vector 18 Occ=2.000000D+00 E=-9.275329D-01 MO Center= -8.2D-01, 1.5D+00, 6.7D-03, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 303 -0.290056 12 O s 276 0.274503 11 O s 357 0.266290 14 O s 307 -0.248932 12 O s 280 0.240191 11 O s 361 0.225148 14 O s 250 -0.113999 10 N px 330 0.110574 13 C s 299 0.101647 12 O s 252 -0.098939 10 N pz Vector 19 Occ=2.000000D+00 E=-9.214950D-01 MO Center= -8.8D-01, -2.2D+00, -6.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.339717 1 O s 60 -0.330278 3 O s 10 0.296714 1 O s 64 -0.287905 3 O s 34 0.160417 2 N px 276 0.127003 11 O s 303 -0.121952 12 O s 2 -0.119259 1 O s 56 0.115768 3 O s 280 0.112478 11 O s Vector 20 Occ=2.000000D+00 E=-9.121782D-01 MO Center= -8.8D-01, 7.3D-01, -8.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 357 0.414731 14 O s 361 0.352682 14 O s 276 -0.199711 11 O s 280 -0.174308 11 O s 303 0.165603 12 O s 307 0.146504 12 O s 353 -0.145881 14 O s 330 0.138840 13 C s 60 -0.103965 3 O s 64 -0.091290 3 O s Vector 21 Occ=2.000000D+00 E=-7.693960D-01 MO Center= 5.4D-01, -2.9D-01, 4.3D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.216998 4 C s 114 0.211038 5 C s 95 0.207030 4 C s 222 0.197131 9 C s 141 0.175648 6 C s 149 -0.165773 6 C s 168 0.165437 7 C s 41 -0.163138 2 N s 91 0.150857 4 C s 226 0.146130 9 C s Vector 22 Occ=2.000000D+00 E=-7.180019D-01 MO Center= -1.3D-02, 1.5D-01, 1.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 222 0.265737 9 C s 257 -0.247730 10 N s 87 -0.215779 4 C s 41 0.174075 2 N s 114 -0.152929 5 C s 253 0.143918 10 N s 226 0.141514 9 C s 276 -0.126993 11 O s 280 -0.127012 11 O s 251 -0.124637 10 N py Vector 23 Occ=2.000000D+00 E=-6.786588D-01 MO Center= 6.8D-01, -4.8D-01, 9.2D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.280808 6 C s 87 -0.157888 4 C s 145 0.158551 6 C s 168 0.149954 7 C s 41 0.147896 2 N s 37 -0.136037 2 N s 114 0.131729 5 C s 33 -0.116432 2 N s 60 0.113414 3 O s 64 0.111317 3 O s Vector 24 Occ=2.000000D+00 E=-5.919364D-01 MO Center= 4.4D-01, 4.0D-01, 2.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 0.239014 5 C s 168 -0.208319 7 C s 249 0.197725 10 N s 253 0.190857 10 N s 330 -0.179358 13 C s 118 0.154563 5 C s 280 -0.142972 11 O s 276 -0.139857 11 O s 307 -0.134336 12 O s 303 -0.128321 12 O s Vector 25 Occ=2.000000D+00 E=-5.869953D-01 MO Center= 7.5D-02, -3.9D-01, -1.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.266814 13 C s 168 -0.199061 7 C s 33 -0.193269 2 N s 37 -0.194114 2 N s 334 0.157398 13 C s 10 0.147232 1 O s 172 -0.145604 7 C s 6 0.140502 1 O s 64 0.126237 3 O s 89 0.126409 4 C py Vector 26 Occ=2.000000D+00 E=-5.300290D-01 MO Center= 1.2D+00, -7.3D-02, 3.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.227357 6 C s 145 0.207485 6 C s 95 0.193302 4 C s 149 -0.193325 6 C s 114 -0.181175 5 C s 118 -0.151517 5 C s 196 0.141513 8 O px 33 0.122421 2 N s 170 -0.120662 7 C py 64 -0.116044 3 O s Vector 27 Occ=2.000000D+00 E=-4.701446D-01 MO Center= 6.4D-01, 7.1D-01, 3.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 0.188708 8 O px 222 0.166317 9 C s 226 0.157902 9 C s 249 -0.143118 10 N s 253 -0.142954 10 N s 280 0.134477 11 O s 307 0.132701 12 O s 10 -0.130534 1 O s 200 0.128919 8 O px 169 -0.127134 7 C px Vector 28 Occ=2.000000D+00 E=-4.568042D-01 MO Center= 2.9D-01, 7.1D-01, 4.1D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.200865 12 O s 303 0.169856 12 O s 249 -0.165008 10 N s 280 0.152471 11 O s 253 -0.142720 10 N s 276 0.128951 11 O s 334 0.119606 13 C s 196 -0.118898 8 O px 87 -0.117671 4 C s 91 -0.117409 4 C s Vector 29 Occ=2.000000D+00 E=-4.347662D-01 MO Center= -6.5D-01, -1.4D+00, -4.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.345029 6 C s 95 0.337086 4 C s 64 -0.236361 3 O s 10 -0.213137 1 O s 60 -0.199577 3 O s 6 -0.177209 1 O s 33 0.174135 2 N s 37 0.156654 2 N s 61 0.144487 3 O px 35 -0.130624 2 N py Vector 30 Occ=2.000000D+00 E=-4.143255D-01 MO Center= -3.1D-01, -9.8D-03, -1.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.126866 2 N pz 250 -0.121891 10 N px 340 0.112841 13 C py 252 0.109586 10 N pz 10 -0.108916 1 O s 280 -0.108114 11 O s 35 -0.102879 2 N py 333 0.099256 13 C pz 359 0.095596 14 O py 276 -0.093175 11 O s Vector 31 Occ=2.000000D+00 E=-4.039749D-01 MO Center= 4.5D-02, 7.2D-01, 4.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 0.203056 10 N pz 95 -0.162195 4 C s 307 -0.162701 12 O s 303 -0.132975 12 O s 149 0.130975 6 C s 169 -0.130080 7 C px 248 0.128889 10 N pz 305 -0.123059 12 O py 10 0.118823 1 O s 256 0.113874 10 N pz Vector 32 Occ=2.000000D+00 E=-4.025125D-01 MO Center= -5.9D-01, -1.1D-01, 7.3D-03, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.214224 2 N pz 251 0.160764 10 N py 252 -0.148962 10 N pz 32 0.135695 2 N pz 40 0.130582 2 N pz 306 -0.114973 12 O pz 63 0.114254 3 O pz 9 0.106433 1 O pz 247 0.102226 10 N py 256 -0.101463 10 N pz Vector 33 Occ=2.000000D+00 E=-3.939285D-01 MO Center= -3.3D-01, -1.6D-01, -8.2D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.181124 11 O s 250 0.165793 10 N px 95 0.145420 4 C s 149 -0.143489 6 C s 276 0.138850 11 O s 87 0.134381 4 C s 34 -0.116193 2 N px 380 -0.113475 15 H s 64 -0.111269 3 O s 332 -0.110191 13 C py Vector 34 Occ=2.000000D+00 E=-3.833932D-01 MO Center= -6.9D-01, -3.3D-01, -2.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.259076 6 C s 95 0.252920 4 C s 10 -0.190091 1 O s 280 0.172220 11 O s 307 -0.163642 12 O s 64 0.153410 3 O s 6 -0.143690 1 O s 231 0.134505 9 C px 8 0.132526 1 O py 61 -0.126782 3 O px Vector 35 Occ=2.000000D+00 E=-3.777175D-01 MO Center= -7.6D-01, 3.8D-01, -3.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.182772 12 O s 36 0.164005 2 N pz 359 -0.136589 14 O py 358 0.130807 14 O px 361 0.130298 14 O s 306 0.129023 12 O pz 251 -0.126029 10 N py 303 0.126188 12 O s 420 -0.123310 19 H s 333 -0.116921 13 C pz Vector 36 Occ=2.000000D+00 E=-3.659163D-01 MO Center= 3.1D-01, -1.2D+00, -1.4D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.200384 3 O s 149 0.195138 6 C s 95 -0.189114 4 C s 34 0.168535 2 N px 61 -0.167224 3 O px 199 0.155919 8 O s 116 0.146867 5 C py 60 0.137301 3 O s 197 0.137550 8 O py 380 -0.133931 15 H s Vector 37 Occ=2.000000D+00 E=-3.392476D-01 MO Center= 8.8D-01, -1.1D-04, 5.5D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 142 0.204216 6 C px 390 0.183069 16 H s 331 0.177056 13 C px 138 0.141245 6 C px 389 0.125832 16 H s 327 0.116383 13 C px 146 0.103297 6 C px 41 0.098382 2 N s 170 0.098283 7 C py 410 -0.097823 18 H s Vector 38 Occ=2.000000D+00 E=-3.250447D-01 MO Center= 1.0D+00, 6.5D-01, 4.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.195822 8 O pz 202 0.169152 8 O pz 95 -0.144060 4 C s 149 0.143523 6 C s 171 0.134421 7 C pz 194 0.130377 8 O pz 332 -0.122467 13 C py 197 -0.117063 8 O py 231 -0.099469 9 C px 116 -0.096018 5 C py Vector 39 Occ=2.000000D+00 E=-3.134144D-01 MO Center= 8.7D-01, 7.2D-01, 4.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.308267 4 C s 149 -0.307349 6 C s 198 -0.216220 8 O pz 202 -0.188924 8 O pz 332 -0.145700 13 C py 194 -0.144347 8 O pz 171 -0.135119 7 C pz 233 0.128565 9 C pz 196 0.124008 8 O px 231 0.102201 9 C px Vector 40 Occ=2.000000D+00 E=-2.937043D-01 MO Center= 1.3D+00, 2.7D-01, 3.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 197 0.234358 8 O py 201 0.181384 8 O py 193 0.158550 8 O py 199 0.157173 8 O s 115 -0.149910 5 C px 88 0.115944 4 C px 143 0.114730 6 C py 111 -0.104847 5 C px 142 0.105343 6 C px 390 0.104698 16 H s Vector 41 Occ=2.000000D+00 E=-2.683504D-01 MO Center= 8.7D-01, 1.9D-01, -7.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.207547 6 C s 95 0.205900 4 C s 360 0.175744 14 O pz 197 -0.158868 8 O py 364 0.147627 14 O pz 170 0.138898 7 C py 199 -0.139318 8 O s 116 0.133087 5 C py 361 -0.132666 14 O s 201 -0.127931 8 O py Vector 42 Occ=2.000000D+00 E=-2.398687D-01 MO Center= -2.2D-01, -2.6D-03, -6.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.214886 4 C s 361 -0.210897 14 O s 149 -0.198545 6 C s 359 0.163100 14 O py 360 0.152478 14 O pz 357 -0.139302 14 O s 363 0.133610 14 O py 364 0.131541 14 O pz 420 0.127972 19 H s 355 0.112321 14 O py Vector 43 Occ=2.000000D+00 E=-2.152038D-01 MO Center= 1.0D+00, -5.0D-01, 5.8D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.211517 5 C pz 144 0.174497 6 C pz 198 -0.161792 8 O pz 121 0.154021 5 C pz 202 -0.148850 8 O pz 113 0.132439 5 C pz 148 0.132266 6 C pz 90 0.121844 4 C pz 360 0.111641 14 O pz 149 -0.110891 6 C s Vector 44 Occ=2.000000D+00 E=-1.845439D-01 MO Center= -8.7D-01, 1.8D+00, 3.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 0.375881 10 N s 278 0.259199 11 O py 282 0.244845 11 O py 274 0.178063 11 O py 305 0.168481 12 O py 284 -0.156543 11 O s 304 -0.152678 12 O px 232 -0.150181 9 C py 308 -0.148238 12 O px 309 0.144624 12 O py Vector 45 Occ=2.000000D+00 E=-1.815359D-01 MO Center= -8.9D-01, -2.0D+00, -6.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.319077 2 N s 62 -0.224271 3 O py 66 -0.213783 3 O py 7 -0.167360 1 O px 8 -0.167927 1 O py 11 -0.167103 1 O px 58 -0.154126 3 O py 12 -0.141059 1 O py 9 -0.130726 1 O pz 13 -0.120751 1 O pz Vector 46 Occ=2.000000D+00 E=-1.771276D-01 MO Center= -9.4D-01, 1.3D+00, 3.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.286056 4 C s 149 -0.273020 6 C s 279 -0.213057 11 O pz 306 0.206046 12 O pz 283 -0.198114 11 O pz 310 0.182902 12 O pz 9 -0.153911 1 O pz 275 -0.143456 11 O pz 13 -0.140889 1 O pz 278 0.137888 11 O py Vector 47 Occ=2.000000D+00 E=-1.761281D-01 MO Center= -9.7D-01, -1.6D+00, -5.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.253381 3 O pz 67 0.230535 3 O pz 9 -0.227810 1 O pz 13 -0.208777 1 O pz 59 0.170641 3 O pz 5 -0.152942 1 O pz 279 0.145415 11 O pz 257 0.143181 10 N s 283 0.137744 11 O pz 41 -0.125822 2 N s Vector 48 Occ=2.000000D+00 E=-1.628210D-01 MO Center= -8.8D-01, -1.3D-01, -9.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 0.239529 14 O px 362 0.222436 14 O px 359 0.189241 14 O py 363 0.183144 14 O py 354 0.161945 14 O px 62 0.151441 3 O py 66 0.135640 3 O py 355 0.127765 14 O py 63 -0.110814 3 O pz 58 0.102079 3 O py Vector 49 Occ=2.000000D+00 E=-1.568634D-01 MO Center= -7.9D-01, 1.4D+00, 5.3D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 0.273749 12 O px 308 0.248338 12 O px 278 0.215357 11 O py 282 0.210422 11 O py 300 0.186718 12 O px 62 -0.166571 3 O py 66 -0.156943 3 O py 274 0.145480 11 O py 309 -0.135823 12 O py 305 -0.128328 12 O py Vector 50 Occ=2.000000D+00 E=-1.519340D-01 MO Center= -7.7D-01, -1.5D+00, -5.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.308632 6 C s 95 0.290056 4 C s 7 -0.260856 1 O px 62 0.243759 3 O py 11 -0.241523 1 O px 66 0.231655 3 O py 3 -0.178246 1 O px 58 0.165557 3 O py 304 0.142991 12 O px 308 0.133627 12 O px Vector 51 Occ=2.000000D+00 E=-1.368214D-01 MO Center= 4.6D-01, 3.7D-01, 2.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 0.205655 9 C pz 198 -0.159888 8 O pz 202 -0.154916 8 O pz 171 0.152376 7 C pz 90 -0.149137 4 C pz 229 0.140146 9 C pz 175 0.133669 7 C pz 221 0.129522 9 C pz 94 -0.119338 4 C pz 117 -0.119627 5 C pz Vector 52 Occ=2.000000D+00 E=-7.858658D-02 MO Center= 3.8D-01, -3.2D-01, 4.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 148 -0.212082 6 C pz 94 0.205720 4 C pz 90 0.201986 4 C pz 144 -0.202292 6 C pz 225 0.162996 9 C pz 229 0.153954 9 C pz 95 0.130286 4 C s 140 -0.129404 6 C pz 152 -0.129096 6 C pz 86 0.128023 4 C pz Vector 53 Occ=0.000000D+00 E= 4.653442D-02 MO Center= 4.2D-02, -1.7D-01, 1.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.262581 5 C pz 175 -0.209289 7 C pz 40 -0.201626 2 N pz 121 0.198660 5 C pz 341 0.183787 13 C pz 36 -0.180170 2 N pz 98 -0.172655 4 C pz 117 0.170076 5 C pz 171 -0.170073 7 C pz 260 0.168613 10 N pz Vector 54 Occ=0.000000D+00 E= 8.070082D-02 MO Center= 4.3D+00, 4.4D-01, 1.3D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 3.956964 16 H s 150 -3.409120 6 C px 95 -3.036827 4 C s 231 -1.635386 9 C px 402 1.307397 17 H s 149 1.160284 6 C s 96 -1.085771 4 C px 176 -0.963974 7 C s 230 -0.929487 9 C s 257 -0.929190 10 N s Vector 55 Occ=0.000000D+00 E= 9.073702D-02 MO Center= -2.7D-01, -1.2D-01, -1.0D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.287098 6 C s 95 -1.039679 4 C s 340 -0.735084 13 C py 422 0.474742 19 H s 412 -0.466219 18 H s 152 0.441772 6 C pz 233 -0.438286 9 C pz 392 -0.438415 16 H s 177 -0.422462 7 C px 178 0.301571 7 C py Vector 56 Occ=0.000000D+00 E= 1.101033D-01 MO Center= 3.6D+00, -1.4D+00, 6.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 4.009875 15 H s 392 3.545569 16 H s 124 3.093304 5 C py 402 -2.493746 17 H s 150 -2.438455 6 C px 149 -2.403610 6 C s 177 2.276312 7 C px 122 -1.615479 5 C s 340 1.511739 13 C py 178 1.320737 7 C py Vector 57 Occ=0.000000D+00 E= 1.259006D-01 MO Center= -1.6D+00, 6.8D-01, -6.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 3.979568 18 H s 95 -3.460431 4 C s 392 -2.972262 16 H s 339 2.941714 13 C px 149 2.538510 6 C s 422 2.056208 19 H s 340 -2.037242 13 C py 150 1.972922 6 C px 338 -1.972053 13 C s 382 1.497320 15 H s Vector 58 Occ=0.000000D+00 E= 1.385830D-01 MO Center= 1.3D+00, -4.3D-01, -2.2D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 6.449334 16 H s 382 -5.659978 15 H s 124 -4.166158 5 C py 150 -3.920047 6 C px 149 -3.032934 6 C s 123 2.382704 5 C px 422 2.188943 19 H s 402 -1.944980 17 H s 340 -1.927460 13 C py 412 -1.800431 18 H s Vector 59 Occ=0.000000D+00 E= 1.453311D-01 MO Center= 3.3D-01, -7.8D-01, 6.3D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 5.460968 15 H s 412 -5.086798 18 H s 392 -4.747217 16 H s 339 -3.932320 13 C px 124 3.627103 5 C py 150 3.206404 6 C px 341 2.127215 13 C pz 123 -2.096401 5 C px 402 2.032585 17 H s 177 -2.010807 7 C px Vector 60 Occ=0.000000D+00 E= 1.671609D-01 MO Center= 9.4D-02, 5.9D-01, 6.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.044075 10 N s 231 5.893450 9 C px 150 5.038379 6 C px 392 -4.022239 16 H s 412 3.456421 18 H s 149 -3.335821 6 C s 177 -3.131800 7 C px 338 -3.137493 13 C s 41 2.973165 2 N s 402 2.732229 17 H s Vector 61 Occ=0.000000D+00 E= 1.711222D-01 MO Center= 8.2D-01, -4.5D-01, -4.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.101359 2 N s 97 2.314104 4 C py 95 -1.546421 4 C s 98 -1.474230 4 C pz 177 -1.332808 7 C px 125 1.307580 5 C pz 96 1.274475 4 C px 382 1.203137 15 H s 341 1.177334 13 C pz 402 1.113353 17 H s Vector 62 Occ=0.000000D+00 E= 1.751007D-01 MO Center= 9.9D-01, -1.5D-01, -5.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.123007 2 N s 97 2.983855 4 C py 340 -2.840929 13 C py 232 2.775059 9 C py 95 -1.804277 4 C s 422 1.452184 19 H s 14 -1.411139 1 O s 42 1.402231 2 N px 177 -1.347939 7 C px 341 1.321125 13 C pz Vector 63 Occ=0.000000D+00 E= 1.799987D-01 MO Center= 6.7D-01, 1.6D-01, 4.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.843561 6 C s 232 -5.006182 9 C py 95 -4.531747 4 C s 41 -3.939080 2 N s 97 -3.878883 4 C py 257 2.637413 10 N s 233 -2.492640 9 C pz 178 2.422134 7 C py 231 -1.954128 9 C px 338 1.925415 13 C s Vector 64 Occ=0.000000D+00 E= 1.839340D-01 MO Center= 3.1D+00, 4.7D-02, 7.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.122789 4 C s 149 -18.027004 6 C s 150 10.871506 6 C px 392 -8.114460 16 H s 231 8.021577 9 C px 97 7.927322 4 C py 96 5.774671 4 C px 177 5.206816 7 C px 41 5.104734 2 N s 340 4.809253 13 C py Vector 65 Occ=0.000000D+00 E= 2.002993D-01 MO Center= 1.1D+00, -9.1D-01, -7.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 2.026992 6 C px 392 -1.907746 16 H s 177 -1.693144 7 C px 125 -1.622251 5 C pz 149 1.599777 6 C s 341 1.453441 13 C pz 41 -1.435904 2 N s 152 1.276215 6 C pz 230 1.075711 9 C s 412 -1.065987 18 H s Vector 66 Occ=0.000000D+00 E= 2.063116D-01 MO Center= 6.3D-01, -1.5D-01, 1.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 5.758340 9 C py 95 5.689420 4 C s 257 -5.339869 10 N s 149 -4.733951 6 C s 178 -3.713429 7 C py 341 2.413383 13 C pz 179 -2.349992 7 C pz 412 -2.149917 18 H s 14 -1.663187 1 O s 203 1.670688 8 O s Vector 67 Occ=0.000000D+00 E= 2.107105D-01 MO Center= 2.1D+00, -1.1D+00, 2.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.732062 6 C s 392 -6.106960 16 H s 150 6.070531 6 C px 177 -5.175375 7 C px 382 -4.987878 15 H s 124 -4.311656 5 C py 340 -3.826810 13 C py 122 2.601386 5 C s 338 2.375864 13 C s 230 2.335832 9 C s Vector 68 Occ=0.000000D+00 E= 2.132451D-01 MO Center= 8.4D-01, 1.2D+00, 3.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.437223 6 C s 95 -4.602567 4 C s 231 -3.222781 9 C px 177 -2.999448 7 C px 179 2.899896 7 C pz 233 -2.449630 9 C pz 311 -2.121772 12 O s 338 2.096499 13 C s 259 1.830323 10 N py 123 -1.656433 5 C px Vector 69 Occ=0.000000D+00 E= 2.181441D-01 MO Center= 7.2D-01, -1.0D-01, 4.6D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.125463 4 C s 149 -18.017701 6 C s 178 -9.953043 7 C py 340 6.092166 13 C py 41 -5.852252 2 N s 257 -5.838620 10 N s 232 4.796610 9 C py 230 4.678897 9 C s 233 4.227102 9 C pz 123 4.206036 5 C px Vector 70 Occ=0.000000D+00 E= 2.320450D-01 MO Center= -1.0D+00, 5.1D-01, -1.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.210263 4 C s 339 -7.372312 13 C px 340 6.125114 13 C py 149 -5.230415 6 C s 412 -4.872635 18 H s 233 -3.804260 9 C pz 341 3.212469 13 C pz 231 2.571586 9 C px 422 -2.196664 19 H s 338 2.027345 13 C s Vector 71 Occ=0.000000D+00 E= 2.327691D-01 MO Center= 7.0D-01, -4.7D-01, -1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -6.199532 6 C s 95 6.010365 4 C s 178 -4.452374 7 C py 179 -4.466748 7 C pz 233 4.269738 9 C pz 232 4.134245 9 C py 257 -4.057136 10 N s 123 2.862618 5 C px 97 2.829817 4 C py 41 -2.395168 2 N s Vector 72 Occ=0.000000D+00 E= 2.420944D-01 MO Center= -4.7D-01, 4.3D-01, -7.9D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 -7.113570 13 C px 412 -6.983660 18 H s 257 6.711682 10 N s 232 -4.244198 9 C py 233 3.725632 9 C pz 179 -3.177558 7 C pz 149 2.608547 6 C s 284 -2.386900 11 O s 178 2.328860 7 C py 392 1.778896 16 H s Vector 73 Occ=0.000000D+00 E= 2.433770D-01 MO Center= -2.9D-01, -8.1D-02, 1.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 12.287312 10 N s 232 -9.460963 9 C py 97 -7.764990 4 C py 95 -6.232363 4 C s 41 -5.938364 2 N s 178 5.680763 7 C py 123 -5.511780 5 C px 149 5.460029 6 C s 124 5.253494 5 C py 151 -4.467150 6 C py Vector 74 Occ=0.000000D+00 E= 2.494579D-01 MO Center= 1.4D+00, -7.7D-01, 1.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -39.271946 6 C s 95 37.929013 4 C s 177 13.245392 7 C px 178 -10.687239 7 C py 123 10.244946 5 C px 231 10.112997 9 C px 340 8.671133 13 C py 41 -6.240512 2 N s 257 5.641042 10 N s 341 5.499686 13 C pz Vector 75 Occ=0.000000D+00 E= 2.527422D-01 MO Center= 8.8D-01, -7.8D-01, 1.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -9.949577 4 C s 41 9.221496 2 N s 124 -9.040897 5 C py 149 7.023045 6 C s 382 -6.852890 15 H s 340 -6.672889 13 C py 151 5.534627 6 C py 150 -4.861312 6 C px 392 3.986287 16 H s 97 3.741269 4 C py Vector 76 Occ=0.000000D+00 E= 2.586135D-01 MO Center= -7.5D-02, -4.6D-02, 1.8D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -19.010171 6 C s 95 18.564297 4 C s 340 6.865956 13 C py 231 6.485001 9 C px 311 5.032024 12 O s 341 4.844125 13 C pz 177 4.629647 7 C px 233 4.339678 9 C pz 98 -4.079453 4 C pz 257 -3.878275 10 N s Vector 77 Occ=0.000000D+00 E= 2.665690D-01 MO Center= 3.7D-01, -6.0D-01, -2.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.825690 4 C s 149 -13.507432 6 C s 232 10.929069 9 C py 231 10.101301 9 C px 150 9.241419 6 C px 178 -8.882059 7 C py 392 -7.582778 16 H s 233 6.939491 9 C pz 382 6.374496 15 H s 339 -5.802420 13 C px Vector 78 Occ=0.000000D+00 E= 2.683742D-01 MO Center= -5.8D-01, -4.0D-01, -3.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -20.495592 6 C s 95 19.655034 4 C s 340 9.386990 13 C py 233 8.010317 9 C pz 341 -7.546843 13 C pz 98 6.814767 4 C pz 177 6.841267 7 C px 41 5.009715 2 N s 124 4.988379 5 C py 178 -4.870629 7 C py Vector 79 Occ=0.000000D+00 E= 2.703782D-01 MO Center= 1.6D+00, -1.0D+00, -3.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.768013 4 C s 149 -10.668040 6 C s 125 7.559041 5 C pz 98 -6.852672 4 C pz 341 5.642735 13 C pz 152 -5.453131 6 C pz 178 -5.400272 7 C py 232 5.376520 9 C py 179 5.299508 7 C pz 150 4.668928 6 C px Vector 80 Occ=0.000000D+00 E= 2.819133D-01 MO Center= 5.8D-01, -1.5D-01, 3.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -10.992928 6 C s 95 10.812532 4 C s 177 10.705433 7 C px 123 6.581036 5 C px 150 -6.534828 6 C px 96 -5.895585 4 C px 124 4.530385 5 C py 258 4.098352 10 N px 231 -3.458711 9 C px 42 3.425270 2 N px Vector 81 Occ=0.000000D+00 E= 2.889657D-01 MO Center= 1.1D+00, -2.7D-02, 5.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.648361 6 C s 95 -6.920557 4 C s 177 -6.941615 7 C px 392 -6.595574 16 H s 150 6.382106 6 C px 41 6.350072 2 N s 14 -3.907856 1 O s 284 3.569701 11 O s 203 3.309021 8 O s 311 -3.270241 12 O s Vector 82 Occ=0.000000D+00 E= 3.020457D-01 MO Center= -1.1D+00, -2.0D-01, -3.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.939950 4 C s 149 -13.983436 6 C s 340 13.996941 13 C py 42 -9.994671 2 N px 257 -10.014304 10 N s 68 -8.850173 3 O s 284 8.142723 11 O s 96 6.526452 4 C px 341 6.487933 13 C pz 258 6.424349 10 N px Vector 83 Occ=0.000000D+00 E= 3.059344D-01 MO Center= -4.2D-01, -3.6D-02, 2.8D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -74.660499 6 C s 95 73.227182 4 C s 178 -25.040983 7 C py 231 23.519127 9 C px 177 17.934338 7 C px 232 16.998197 9 C py 340 15.167821 13 C py 123 14.099170 5 C px 233 12.449717 9 C pz 230 9.586690 9 C s Vector 84 Occ=0.000000D+00 E= 3.173861D-01 MO Center= 6.1D-01, 2.9D-01, 2.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.405290 10 N s 232 -8.180128 9 C py 311 -5.751034 12 O s 233 -3.692317 9 C pz 124 -3.569384 5 C py 150 3.252116 6 C px 341 3.055587 13 C pz 259 3.005749 10 N py 392 -2.677392 16 H s 260 2.627260 10 N pz Vector 85 Occ=0.000000D+00 E= 3.226237D-01 MO Center= 2.4D-01, -1.6D-01, -3.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 23.071093 6 C s 95 -17.440323 4 C s 231 -12.830558 9 C px 41 -11.643747 2 N s 97 -9.561227 4 C py 257 -8.670273 10 N s 96 -6.814739 4 C px 150 -5.454419 6 C px 340 -4.103124 13 C py 338 4.004767 13 C s Vector 86 Occ=0.000000D+00 E= 3.280802D-01 MO Center= 2.4D-01, -8.7D-01, 4.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 12.533769 2 N s 97 12.422204 4 C py 232 9.065995 9 C py 340 -7.441396 13 C py 257 -7.245937 10 N s 14 -6.327189 1 O s 43 -5.136677 2 N py 124 -5.101231 5 C py 231 -4.020775 9 C px 177 3.457050 7 C px Vector 87 Occ=0.000000D+00 E= 3.297197D-01 MO Center= -5.3D-02, -3.6D-01, 3.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 17.088620 4 C s 149 -12.335737 6 C s 41 -8.540960 2 N s 257 -6.983453 10 N s 150 5.969707 6 C px 340 5.813807 13 C py 178 -5.131031 7 C py 231 4.968701 9 C px 232 4.836986 9 C py 230 4.257057 9 C s Vector 88 Occ=0.000000D+00 E= 3.403161D-01 MO Center= 8.3D-02, 1.9D-01, -2.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.271118 4 C py 257 -13.336272 10 N s 232 12.652450 9 C py 41 12.468340 2 N s 149 -11.004917 6 C s 95 10.566940 4 C s 311 6.220633 12 O s 233 5.915379 9 C pz 96 4.998861 4 C px 340 -4.934682 13 C py Vector 89 Occ=0.000000D+00 E= 3.491657D-01 MO Center= -1.8D-01, -5.7D-01, -5.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 6.357605 6 C px 231 5.347690 9 C px 124 -4.227302 5 C py 257 3.429894 10 N s 392 -3.444592 16 H s 258 -3.384294 10 N px 149 -3.228444 6 C s 177 -3.188119 7 C px 284 -3.081666 11 O s 95 3.021360 4 C s Vector 90 Occ=0.000000D+00 E= 3.547255D-01 MO Center= -3.2D-01, -7.5D-02, -5.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.723264 10 N s 340 -4.676805 13 C py 95 -3.514197 4 C s 41 -3.185835 2 N s 149 3.058856 6 C s 98 -1.963039 4 C pz 232 -1.612656 9 C py 150 1.545756 6 C px 43 -1.452750 2 N py 124 -1.410010 5 C py Vector 91 Occ=0.000000D+00 E= 3.620516D-01 MO Center= 1.5D-01, 1.4D-01, -4.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 25.774072 4 C s 149 -23.202485 6 C s 340 10.773072 13 C py 150 10.660873 6 C px 97 7.829758 4 C py 96 7.539935 4 C px 231 7.530825 9 C px 42 -7.024914 2 N px 68 -5.838857 3 O s 178 -5.560091 7 C py Vector 92 Occ=0.000000D+00 E= 3.656105D-01 MO Center= -4.8D-01, 4.9D-02, -3.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 8.711538 9 C py 41 8.516830 2 N s 149 -7.480499 6 C s 95 7.338748 4 C s 98 6.758459 4 C pz 97 6.237290 4 C py 178 -5.372382 7 C py 259 -4.321546 10 N py 257 -4.242243 10 N s 150 3.366458 6 C px Vector 93 Occ=0.000000D+00 E= 3.728421D-01 MO Center= 8.3D-02, 8.3D-01, 5.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 14.560233 10 N s 232 -6.847567 9 C py 41 5.726730 2 N s 284 -5.556778 11 O s 231 5.233875 9 C px 178 4.692067 7 C py 179 3.870266 7 C pz 258 -3.545083 10 N px 233 -3.499825 9 C pz 230 -3.102510 9 C s Vector 94 Occ=0.000000D+00 E= 3.797713D-01 MO Center= 1.1D-01, 2.0D-01, -1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 26.183332 6 C s 95 -22.385634 4 C s 177 -12.553874 7 C px 340 -10.706991 13 C py 178 7.857178 7 C py 257 -7.494381 10 N s 123 -6.342957 5 C px 258 -4.907540 10 N px 311 4.600686 12 O s 231 -4.277422 9 C px Vector 95 Occ=0.000000D+00 E= 3.845792D-01 MO Center= 2.4D-01, 8.3D-01, 2.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.947142 4 C s 149 -10.372174 6 C s 340 5.832598 13 C py 177 4.582522 7 C px 41 -3.599366 2 N s 311 -3.158164 12 O s 150 3.075789 6 C px 260 2.739443 10 N pz 172 2.200039 7 C s 231 2.108077 9 C px Vector 96 Occ=0.000000D+00 E= 3.899253D-01 MO Center= 1.7D-01, 6.8D-01, 1.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.722073 4 C s 340 8.469681 13 C py 149 -6.468039 6 C s 177 5.441211 7 C px 232 -4.543255 9 C py 341 -3.822591 13 C pz 150 3.359360 6 C px 233 3.115161 9 C pz 339 2.861101 13 C px 392 -2.754761 16 H s Vector 97 Occ=0.000000D+00 E= 3.935814D-01 MO Center= 4.5D-01, -7.2D-02, 3.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.072210 4 C s 149 -6.585200 6 C s 340 5.988920 13 C py 41 4.161907 2 N s 124 4.143691 5 C py 178 -3.927197 7 C py 382 3.270765 15 H s 179 -3.179349 7 C pz 150 2.999112 6 C px 258 3.014080 10 N px Vector 98 Occ=0.000000D+00 E= 3.985821D-01 MO Center= 5.3D-01, -5.3D-01, 3.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.795483 6 C s 124 5.933821 5 C py 150 5.385112 6 C px 382 5.245881 15 H s 123 -4.977040 5 C px 392 -4.200219 16 H s 177 -3.849219 7 C px 95 -3.806371 4 C s 179 3.150276 7 C pz 381 2.839586 15 H s Vector 99 Occ=0.000000D+00 E= 4.047005D-01 MO Center= 2.5D-01, 2.1D-01, 3.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -15.275566 6 C s 95 13.962294 4 C s 257 10.821120 10 N s 177 6.906592 7 C px 97 6.828166 4 C py 98 5.222121 4 C pz 150 5.108344 6 C px 231 4.807897 9 C px 233 4.753404 9 C pz 43 -3.604829 2 N py Vector 100 Occ=0.000000D+00 E= 4.100507D-01 MO Center= 1.7D-01, -3.7D-01, 9.5D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.904958 4 C s 340 12.588887 13 C py 149 -12.025013 6 C s 124 7.073982 5 C py 177 7.007301 7 C px 151 -6.852518 6 C py 41 -6.115115 2 N s 232 -5.756965 9 C py 150 5.178995 6 C px 97 -4.628043 4 C py Vector 101 Occ=0.000000D+00 E= 4.146585D-01 MO Center= 3.1D-02, 6.8D-01, 1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.890630 6 C s 95 -7.118782 4 C s 339 5.979399 13 C px 150 4.431889 6 C px 260 3.500217 10 N pz 412 3.447019 18 H s 340 -3.249341 13 C py 311 -3.177306 12 O s 392 -3.179645 16 H s 177 -2.763144 7 C px Vector 102 Occ=0.000000D+00 E= 4.185135D-01 MO Center= 4.6D-02, -8.1D-01, -1.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 11.250414 6 C px 231 11.113161 9 C px 149 -9.704496 6 C s 95 8.160832 4 C s 392 -6.572226 16 H s 257 6.478052 10 N s 124 5.487423 5 C py 338 -5.506445 13 C s 382 4.487765 15 H s 96 4.288656 4 C px Vector 103 Occ=0.000000D+00 E= 4.265204D-01 MO Center= -5.4D-02, -2.4D-02, 1.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 55.915941 4 C s 149 -51.397851 6 C s 178 -19.570787 7 C py 232 19.079687 9 C py 41 -18.040629 2 N s 177 14.285356 7 C px 231 13.369345 9 C px 230 9.369791 9 C s 97 8.707258 4 C py 341 7.384640 13 C pz Vector 104 Occ=0.000000D+00 E= 4.319898D-01 MO Center= -8.9D-02, -5.0D-01, -3.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 11.273249 2 N px 123 8.837760 5 C px 68 7.991513 3 O s 149 -7.733510 6 C s 96 -7.685708 4 C px 43 -7.152731 2 N py 95 7.103924 4 C s 14 -6.757216 1 O s 178 -6.507561 7 C py 232 6.168422 9 C py Vector 105 Occ=0.000000D+00 E= 4.337829D-01 MO Center= -1.8D-01, 1.0D+00, 3.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 31.333933 4 C s 149 -30.070090 6 C s 231 15.749065 9 C px 258 -10.296098 10 N px 178 -10.161584 7 C py 233 10.183803 9 C pz 150 9.389931 6 C px 260 -7.909097 10 N pz 232 7.822217 9 C py 311 7.587856 12 O s Vector 106 Occ=0.000000D+00 E= 4.409098D-01 MO Center= 2.0D-01, -7.6D-01, -1.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 33.998564 6 C s 95 -30.790043 4 C s 177 -13.989925 7 C px 123 -11.052717 5 C px 178 10.218543 7 C py 340 -8.161818 13 C py 233 -8.030861 9 C pz 150 7.436148 6 C px 231 -6.659226 9 C px 392 -6.159164 16 H s Vector 107 Occ=0.000000D+00 E= 4.450698D-01 MO Center= 3.9D-02, -5.2D-01, -3.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 7.143340 4 C pz 203 -6.627980 8 O s 177 6.308585 7 C px 44 -5.573997 2 N pz 150 -5.511911 6 C px 149 -4.596173 6 C s 259 -4.260464 10 N py 340 3.937742 13 C py 341 -3.889046 13 C pz 392 3.766961 16 H s Vector 108 Occ=0.000000D+00 E= 4.473199D-01 MO Center= 7.9D-02, -3.2D-01, 6.1D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.762889 4 C s 149 -6.542455 6 C s 177 4.905177 7 C px 232 4.311311 9 C py 124 3.770222 5 C py 382 3.535370 15 H s 179 3.378247 7 C pz 259 -3.215743 10 N py 341 2.749550 13 C pz 381 2.643871 15 H s Vector 109 Occ=0.000000D+00 E= 4.556428D-01 MO Center= -3.2D-01, 2.6D-01, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.309260 6 C s 95 -9.497514 4 C s 340 6.907173 13 C py 232 -6.693767 9 C py 97 -6.584884 4 C py 233 -6.597636 9 C pz 257 -5.010799 10 N s 231 -4.463303 9 C px 178 4.411088 7 C py 203 4.026943 8 O s Vector 110 Occ=0.000000D+00 E= 4.584094D-01 MO Center= 2.7D-01, -1.0D-01, 4.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 18.629988 6 C s 95 -14.456621 4 C s 124 -9.591016 5 C py 203 -8.684006 8 O s 233 -8.048157 9 C pz 340 -7.746477 13 C py 177 -6.693778 7 C px 178 6.169986 7 C py 382 -5.547434 15 H s 338 5.119030 13 C s Vector 111 Occ=0.000000D+00 E= 4.677588D-01 MO Center= -4.7D-01, 4.8D-01, -4.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 -9.013165 13 C px 231 8.206801 9 C px 179 -5.856021 7 C pz 177 -4.489513 7 C px 43 4.388359 2 N py 68 -4.131339 3 O s 259 4.115555 10 N py 95 4.063063 4 C s 258 -4.074155 10 N px 233 4.046075 9 C pz Vector 112 Occ=0.000000D+00 E= 4.739549D-01 MO Center= -1.2D-01, -3.5D-02, 1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.552090 4 C s 149 -11.319880 6 C s 258 -7.122532 10 N px 150 6.704013 6 C px 42 -6.563574 2 N px 231 6.156751 9 C px 96 6.119700 4 C px 151 -5.557322 6 C py 284 -5.433272 11 O s 98 5.277434 4 C pz Vector 113 Occ=0.000000D+00 E= 4.796717D-01 MO Center= -3.3D-01, 4.2D-01, 3.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.028808 4 C s 232 -9.025219 9 C py 259 8.058636 10 N py 149 -7.873255 6 C s 340 7.302425 13 C py 177 5.458967 7 C px 311 -4.124123 12 O s 338 3.970618 13 C s 43 -3.854499 2 N py 341 3.606278 13 C pz Vector 114 Occ=0.000000D+00 E= 4.845059D-01 MO Center= -7.1D-01, -1.7D-02, -3.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -58.327080 6 C s 95 56.283368 4 C s 231 26.410673 9 C px 340 17.184966 13 C py 178 -17.004323 7 C py 150 11.504052 6 C px 232 10.361294 9 C py 177 9.896163 7 C px 338 -8.615678 13 C s 233 7.831542 9 C pz Vector 115 Occ=0.000000D+00 E= 4.862249D-01 MO Center= 5.4D-01, 1.3D+00, 5.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 178 10.445509 7 C py 95 -8.799599 4 C s 149 7.300902 6 C s 203 -7.004754 8 O s 232 -6.525215 9 C py 123 -4.509259 5 C px 124 4.414258 5 C py 230 -3.877596 9 C s 257 3.690107 10 N s 382 3.208592 15 H s Vector 116 Occ=0.000000D+00 E= 4.951450D-01 MO Center= -1.5D-01, -1.6D-01, -3.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.187586 6 C s 95 -7.710987 4 C s 203 6.549089 8 O s 42 -4.481239 2 N px 177 -4.320703 7 C px 124 -4.272582 5 C py 340 -3.965840 13 C py 341 -3.930498 13 C pz 401 -3.898038 17 H s 231 -3.699146 9 C px Vector 117 Occ=0.000000D+00 E= 5.069106D-01 MO Center= -2.6D-01, -4.5D-01, -5.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.833733 2 N py 340 6.682128 13 C py 14 6.363120 1 O s 421 -5.363964 19 H s 97 -4.682886 4 C py 260 4.604273 10 N pz 95 4.334230 4 C s 41 -4.095672 2 N s 232 -3.711834 9 C py 365 3.537737 14 O s Vector 118 Occ=0.000000D+00 E= 5.113375D-01 MO Center= -4.1D-01, -6.0D-01, -6.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 28.315394 4 C s 149 -28.014535 6 C s 177 11.516063 7 C px 232 11.045324 9 C py 97 10.582351 4 C py 43 -7.910676 2 N py 178 -7.409754 7 C py 233 6.524666 9 C pz 14 -5.359209 1 O s 123 5.239765 5 C px Vector 119 Occ=0.000000D+00 E= 5.181919D-01 MO Center= 1.6D-01, 2.1D-02, -4.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 9.608940 13 C py 97 -6.854415 4 C py 203 -6.381912 8 O s 41 -5.736828 2 N s 96 -5.738235 4 C px 68 5.514945 3 O s 42 5.366578 2 N px 95 5.383249 4 C s 124 5.115429 5 C py 177 5.049950 7 C px Vector 120 Occ=0.000000D+00 E= 5.342889D-01 MO Center= 2.9D-01, 1.3D+00, 6.5D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 28.083690 4 C s 149 -23.694628 6 C s 257 -17.612309 10 N s 232 16.009580 9 C py 178 -11.175274 7 C py 259 -9.050226 10 N py 311 8.446458 12 O s 233 8.383434 9 C pz 150 6.568010 6 C px 230 6.345140 9 C s Vector 121 Occ=0.000000D+00 E= 5.431067D-01 MO Center= 9.3D-02, 3.0D-02, 2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 19.584523 4 C s 149 -19.133923 6 C s 257 -10.577540 10 N s 340 8.636815 13 C py 41 8.320094 2 N s 178 -6.353155 7 C py 284 6.325561 11 O s 177 5.963218 7 C px 232 5.756585 9 C py 68 -5.696325 3 O s Vector 122 Occ=0.000000D+00 E= 5.464531D-01 MO Center= -2.0D-01, -6.6D-01, -7.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -39.794235 6 C s 95 39.418657 4 C s 231 12.339345 9 C px 178 -11.982286 7 C py 177 11.535373 7 C px 232 11.521286 9 C py 341 8.444935 13 C pz 233 7.625790 9 C pz 365 7.606999 14 O s 340 6.581015 13 C py Vector 123 Occ=0.000000D+00 E= 5.547101D-01 MO Center= -7.2D-01, -3.4D-01, -2.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 22.266885 2 N s 14 -9.352210 1 O s 68 -8.548569 3 O s 257 7.694633 10 N s 95 -7.230171 4 C s 284 -6.203064 11 O s 149 5.283572 6 C s 311 -4.158136 12 O s 96 3.824261 4 C px 341 -3.827852 13 C pz Vector 124 Occ=0.000000D+00 E= 5.582330D-01 MO Center= -1.1D+00, -1.3D-01, -4.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 17.109094 10 N s 41 13.849003 2 N s 232 -10.478281 9 C py 95 -7.634006 4 C s 178 7.558609 7 C py 284 -7.009301 11 O s 97 6.876087 4 C py 339 6.603450 13 C px 68 -5.672987 3 O s 42 -4.946779 2 N px Vector 125 Occ=0.000000D+00 E= 5.732649D-01 MO Center= -3.9D-01, 1.1D+00, -6.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 15.505618 14 O s 149 -13.270886 6 C s 257 11.688322 10 N s 95 10.769698 4 C s 231 8.537545 9 C px 421 -8.208355 19 H s 258 -6.199937 10 N px 284 -6.029083 11 O s 340 -5.257895 13 C py 338 -4.746586 13 C s Vector 126 Occ=0.000000D+00 E= 5.809772D-01 MO Center= -3.7D-01, 3.5D-01, -2.9D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 28.202737 10 N s 41 -17.744597 2 N s 232 -13.227888 9 C py 284 -12.478483 11 O s 311 -10.808991 12 O s 14 10.133237 1 O s 97 -9.427150 4 C py 259 5.611648 10 N py 43 5.162429 2 N py 68 4.344310 3 O s Vector 127 Occ=0.000000D+00 E= 5.996120D-01 MO Center= 3.5D-01, -2.3D-01, 2.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -36.693680 6 C s 95 35.748387 4 C s 41 -16.876874 2 N s 178 -12.427794 7 C py 232 11.584179 9 C py 231 10.937678 9 C px 68 8.609627 3 O s 177 8.107784 7 C px 311 7.796612 12 O s 233 6.199157 9 C pz Vector 128 Occ=0.000000D+00 E= 6.222213D-01 MO Center= 1.1D+00, -2.7D-01, 1.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 12.616653 6 C s 95 -11.054017 4 C s 284 6.520961 11 O s 68 -5.705166 3 O s 232 -5.519562 9 C py 14 5.251744 1 O s 43 4.924948 2 N py 311 -4.885900 12 O s 97 -4.646557 4 C py 178 4.610259 7 C py Vector 129 Occ=0.000000D+00 E= 6.377188D-01 MO Center= 5.0D-01, -2.4D-01, 3.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -12.695564 12 O s 68 12.187965 3 O s 149 -12.140064 6 C s 42 9.860193 2 N px 257 9.498024 10 N s 95 9.304943 4 C s 177 7.957799 7 C px 258 7.711488 10 N px 14 -7.460413 1 O s 123 6.153716 5 C px Vector 130 Occ=0.000000D+00 E= 6.442767D-01 MO Center= 7.3D-01, 7.8D-01, 4.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 15.496172 12 O s 284 -11.825284 11 O s 258 -9.391567 10 N px 260 -8.053792 10 N pz 340 -7.473319 13 C py 97 6.984877 4 C py 41 6.256683 2 N s 259 -5.978403 10 N py 232 5.482827 9 C py 68 -4.446029 3 O s Vector 131 Occ=0.000000D+00 E= 6.482057D-01 MO Center= 5.8D-01, -8.7D-01, 1.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.530667 3 O s 150 9.681495 6 C px 42 7.878899 2 N px 14 -7.065285 1 O s 43 -6.431310 2 N py 392 -6.455270 16 H s 41 -5.975025 2 N s 95 5.606190 4 C s 145 -5.577232 6 C s 118 5.546755 5 C s Vector 132 Occ=0.000000D+00 E= 6.635850D-01 MO Center= 5.8D-01, 2.0D-01, -2.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 6.500320 13 C py 257 5.432782 10 N s 95 5.331255 4 C s 149 -5.106989 6 C s 150 4.940569 6 C px 68 -4.687941 3 O s 42 -4.495641 2 N px 41 4.153239 2 N s 311 -3.947287 12 O s 96 3.253366 4 C px Vector 133 Occ=0.000000D+00 E= 6.753548D-01 MO Center= 5.7D-01, -1.4D-01, 9.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 7.771217 11 O s 340 -7.509243 13 C py 257 -6.283753 10 N s 14 -5.847508 1 O s 97 5.078562 4 C py 43 -4.924484 2 N py 149 4.732363 6 C s 68 4.586609 3 O s 232 4.595090 9 C py 42 4.322853 2 N px Vector 134 Occ=0.000000D+00 E= 6.818974D-01 MO Center= 4.9D-02, 3.9D-01, 4.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 26.067572 4 C s 149 -26.011355 6 C s 311 -13.736275 12 O s 284 13.403500 11 O s 68 -11.404339 3 O s 340 11.458390 13 C py 14 11.118968 1 O s 178 -10.183480 7 C py 42 -9.722829 2 N px 258 9.678487 10 N px Vector 135 Occ=0.000000D+00 E= 6.870082D-01 MO Center= 4.5D-01, -1.0D+00, -2.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 16.115551 1 O s 149 14.292069 6 C s 95 -12.893783 4 C s 68 -12.336821 3 O s 42 -10.580742 2 N px 43 9.573727 2 N py 232 -6.448450 9 C py 123 -6.337129 5 C px 178 6.356234 7 C py 97 -5.923714 4 C py Vector 136 Occ=0.000000D+00 E= 6.963575D-01 MO Center= 2.6D-01, -5.9D-01, -1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -17.043236 6 C s 95 16.143515 4 C s 97 7.958388 4 C py 14 -7.701807 1 O s 41 5.810999 2 N s 232 5.549124 9 C py 421 -5.553135 19 H s 178 -5.003026 7 C py 123 4.707971 5 C px 231 4.510196 9 C px Vector 137 Occ=0.000000D+00 E= 7.002560D-01 MO Center= 1.1D+00, -5.4D-01, 1.6D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.607759 2 N s 149 -7.367707 6 C s 95 7.149418 4 C s 232 6.009408 9 C py 97 5.481646 4 C py 257 -4.811432 10 N s 311 4.167588 12 O s 98 3.996510 4 C pz 14 -3.469982 1 O s 233 3.401140 9 C pz Vector 138 Occ=0.000000D+00 E= 7.108250D-01 MO Center= 4.0D-01, 5.3D-01, 3.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.219079 6 C s 95 -9.097899 4 C s 41 -7.981081 2 N s 257 -5.279333 10 N s 97 -4.721886 4 C py 177 -4.713541 7 C px 336 -3.953493 13 C py 68 3.359739 3 O s 284 3.363829 11 O s 340 -3.155708 13 C py Vector 139 Occ=0.000000D+00 E= 7.203538D-01 MO Center= 4.3D-01, -5.9D-01, 1.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 -6.919073 13 C py 41 6.676034 2 N s 95 -6.221406 4 C s 14 -5.694450 1 O s 311 4.835019 12 O s 43 -4.654524 2 N py 258 -4.453897 10 N px 97 4.316629 4 C py 177 -4.027021 7 C px 149 3.593923 6 C s Vector 140 Occ=0.000000D+00 E= 7.238351D-01 MO Center= 1.0D+00, 3.5D-01, 4.0D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 231 6.069710 9 C px 118 -5.369655 5 C s 177 -4.006784 7 C px 258 -3.749256 10 N px 150 3.556953 6 C px 145 3.508423 6 C s 120 -3.015667 5 C py 147 -3.020907 6 C py 96 2.948077 4 C px 257 2.955833 10 N s Vector 141 Occ=0.000000D+00 E= 7.471538D-01 MO Center= 1.9D-01, -1.4D-01, 1.9D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.616097 4 C s 149 -18.629311 6 C s 340 9.186522 13 C py 257 -8.908025 10 N s 177 7.839898 7 C px 284 5.703670 11 O s 178 -5.558651 7 C py 232 4.616255 9 C py 41 -4.341958 2 N s 258 4.146217 10 N px Vector 142 Occ=0.000000D+00 E= 7.529416D-01 MO Center= 1.0D+00, -3.6D-01, 1.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.986620 4 C s 14 5.690718 1 O s 149 -5.182928 6 C s 42 -4.231638 2 N px 172 -4.146446 7 C s 124 4.062758 5 C py 43 3.650915 2 N py 91 3.630994 4 C s 68 -3.453556 3 O s 147 3.465190 6 C py Vector 143 Occ=0.000000D+00 E= 7.595899D-01 MO Center= 1.1D-02, -4.1D-02, -1.6D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.056389 4 C s 149 -12.917945 6 C s 340 9.305654 13 C py 68 -5.841552 3 O s 14 4.975165 1 O s 42 -4.854240 2 N px 177 3.972678 7 C px 231 3.948124 9 C px 150 3.327751 6 C px 339 -3.253390 13 C px Vector 144 Occ=0.000000D+00 E= 7.774997D-01 MO Center= 9.1D-02, -9.0D-02, -2.8D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.879216 4 C s 149 -14.531846 6 C s 284 8.209630 11 O s 177 8.060589 7 C px 41 -7.406514 2 N s 311 -6.704181 12 O s 340 6.632141 13 C py 258 6.159142 10 N px 260 5.303150 10 N pz 150 -4.788635 6 C px Vector 145 Occ=0.000000D+00 E= 7.898812D-01 MO Center= -2.9D-01, -2.1D-01, 1.6D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.018377 6 C s 95 -5.945638 4 C s 411 -5.831405 18 H s 97 4.864616 4 C py 233 -4.794964 9 C pz 41 4.470380 2 N s 177 -4.480431 7 C px 340 -4.198184 13 C py 339 -3.899015 13 C px 232 -3.820487 9 C py Vector 146 Occ=0.000000D+00 E= 7.980872D-01 MO Center= -9.8D-02, 1.7D-01, -1.5D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.827628 10 N s 233 4.277973 9 C pz 260 -4.027920 10 N pz 149 -3.977481 6 C s 259 -3.689940 10 N py 284 -3.370624 11 O s 228 -3.337960 9 C py 338 -3.326204 13 C s 341 -3.169585 13 C pz 172 -2.867977 7 C s Vector 147 Occ=0.000000D+00 E= 8.052594D-01 MO Center= 5.5D-01, -6.5D-01, 1.7D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.047250 10 N s 41 4.700679 2 N s 227 4.382976 9 C px 232 -3.366940 9 C py 411 -2.864518 18 H s 93 2.806225 4 C py 172 -2.710926 7 C s 341 2.686749 13 C pz 421 -2.632205 19 H s 68 -2.523167 3 O s Vector 148 Occ=0.000000D+00 E= 8.104250D-01 MO Center= 9.0D-01, -7.9D-01, -5.0D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.179322 2 N s 97 6.666571 4 C py 124 -5.498050 5 C py 340 -4.974869 13 C py 381 -4.081018 15 H s 14 -3.726391 1 O s 123 3.658153 5 C px 150 -3.638790 6 C px 232 3.344743 9 C py 151 3.243893 6 C py Vector 149 Occ=0.000000D+00 E= 8.274654D-01 MO Center= 6.6D-01, -5.5D-01, 1.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.489558 10 N s 124 -5.814152 5 C py 381 -4.828521 15 H s 120 -4.234756 5 C py 365 -3.226364 14 O s 41 3.190501 2 N s 382 -3.192022 15 H s 123 3.073161 5 C px 226 3.040271 9 C s 232 -2.837318 9 C py Vector 150 Occ=0.000000D+00 E= 8.311807D-01 MO Center= -1.8D-01, -5.4D-02, -4.8D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.998669 13 C s 227 2.916316 9 C px 257 2.793492 10 N s 172 -2.387982 7 C s 411 -2.084902 18 H s 150 -1.940974 6 C px 253 1.841047 10 N s 120 -1.659605 5 C py 260 -1.624417 10 N pz 259 -1.556736 10 N py Vector 151 Occ=0.000000D+00 E= 8.452891D-01 MO Center= 8.8D-01, -4.1D-01, -4.4D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 10.008269 6 C px 95 8.833162 4 C s 149 -6.725015 6 C s 146 5.341848 6 C px 392 -5.281230 16 H s 123 -5.223545 5 C px 42 -5.110100 2 N px 145 -5.097503 6 C s 93 -4.737072 4 C py 391 -4.728813 16 H s Vector 152 Occ=0.000000D+00 E= 8.566327D-01 MO Center= 1.7D+00, 4.8D-01, 5.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 9.784422 6 C px 95 8.318211 4 C s 231 8.129951 9 C px 149 -6.644926 6 C s 145 4.594232 6 C s 392 -4.288338 16 H s 391 -4.133000 16 H s 258 -3.525669 10 N px 96 3.303700 4 C px 177 -3.099078 7 C px Vector 153 Occ=0.000000D+00 E= 8.751086D-01 MO Center= 1.2D+00, 7.4D-01, 7.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.536204 10 N s 95 -4.202852 4 C s 150 -3.564688 6 C px 97 -3.024096 4 C py 149 3.030857 6 C s 124 2.979259 5 C py 259 -2.960833 10 N py 258 2.683685 10 N px 228 -2.560412 9 C py 253 2.499626 10 N s Vector 154 Occ=0.000000D+00 E= 8.854906D-01 MO Center= 6.1D-01, 1.3D-01, 5.2D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.638412 6 C s 41 5.273724 2 N s 227 -4.970029 9 C px 173 -4.394501 7 C px 365 -4.398010 14 O s 68 -3.132548 3 O s 229 -3.041529 9 C pz 95 2.888685 4 C s 336 -2.606547 13 C py 421 2.231629 19 H s Vector 155 Occ=0.000000D+00 E= 9.005115D-01 MO Center= 1.4D+00, -7.5D-01, 2.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.219598 6 C s 119 -5.495535 5 C px 147 -5.441688 6 C py 124 -4.002479 5 C py 92 -3.360076 4 C px 284 -3.238978 11 O s 118 -3.064010 5 C s 258 -2.928079 10 N px 336 2.858920 13 C py 150 2.843160 6 C px Vector 156 Occ=0.000000D+00 E= 9.070847D-01 MO Center= 9.3D-01, -3.4D-01, 7.0D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 12.155966 6 C s 95 -10.638416 4 C s 227 -8.309954 9 C px 118 7.488297 5 C s 257 -6.999033 10 N s 177 -6.611588 7 C px 173 -6.567417 7 C px 147 5.567695 6 C py 91 -5.172399 4 C s 203 4.976628 8 O s Vector 157 Occ=0.000000D+00 E= 9.284717D-01 MO Center= 7.8D-01, 7.3D-01, 4.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.798061 10 N s 226 -7.538496 9 C s 95 -7.232348 4 C s 232 -6.513074 9 C py 149 4.942207 6 C s 311 -4.420997 12 O s 233 -2.941542 9 C pz 97 -2.851088 4 C py 178 2.653204 7 C py 145 2.343768 6 C s Vector 158 Occ=0.000000D+00 E= 9.352382D-01 MO Center= 1.1D+00, -4.3D-01, 7.8D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -16.801900 6 C s 95 16.042560 4 C s 118 10.962781 5 C s 257 7.637413 10 N s 231 7.371705 9 C px 150 7.258893 6 C px 92 -6.520077 4 C px 172 -6.139009 7 C s 226 -5.396861 9 C s 334 -4.705152 13 C s Vector 159 Occ=0.000000D+00 E= 9.473618D-01 MO Center= -8.1D-02, -3.6D-01, -5.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.413159 4 C s 149 -14.085517 6 C s 41 -10.205606 2 N s 118 7.904909 5 C s 92 -7.501371 4 C px 91 5.960092 4 C s 336 5.332856 13 C py 145 -5.245995 6 C s 43 -4.803958 2 N py 178 -4.709570 7 C py Vector 160 Occ=0.000000D+00 E= 9.675825D-01 MO Center= 9.0D-01, 2.4D-01, 4.6D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.188782 4 C s 149 -7.303492 6 C s 91 6.462339 4 C s 172 6.173038 7 C s 41 -5.602631 2 N s 177 5.333343 7 C px 203 -5.019714 8 O s 228 -3.749453 9 C py 226 -3.362742 9 C s 119 2.892286 5 C px Vector 161 Occ=0.000000D+00 E= 9.738630D-01 MO Center= 3.4D-01, -1.2D+00, -2.8D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 9.854737 2 N s 91 -9.058413 4 C s 93 7.036484 4 C py 119 -5.084973 5 C px 334 -4.494261 13 C s 92 -4.128161 4 C px 97 4.136240 4 C py 118 3.864066 5 C s 258 -3.312247 10 N px 145 3.216183 6 C s Vector 162 Occ=0.000000D+00 E= 9.838131D-01 MO Center= 4.0D-01, 6.4D-02, 1.3D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 12.564175 9 C s 95 8.187676 4 C s 149 -6.950742 6 C s 172 -5.778196 7 C s 173 5.732412 7 C px 91 5.305300 4 C s 232 4.658312 9 C py 257 -4.390339 10 N s 93 4.368324 4 C py 231 3.963733 9 C px Vector 163 Occ=0.000000D+00 E= 9.915573D-01 MO Center= 1.2D+00, 5.1D-02, 2.7D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 173 10.276575 7 C px 95 -9.117917 4 C s 149 7.644735 6 C s 91 -7.409851 4 C s 147 -7.329564 6 C py 203 -6.760942 8 O s 172 6.216690 7 C s 119 -6.006537 5 C px 145 -5.861649 6 C s 93 5.694681 4 C py Vector 164 Occ=0.000000D+00 E= 1.005887D+00 MO Center= 5.0D-02, 7.2D-01, 2.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.934141 6 C s 228 -7.722960 9 C py 118 -6.828722 5 C s 174 6.336939 7 C py 334 -4.886578 13 C s 95 -4.763858 4 C s 149 4.651367 6 C s 92 4.000307 4 C px 229 -3.361070 9 C pz 203 -3.341001 8 O s Vector 165 Occ=0.000000D+00 E= 1.013584D+00 MO Center= 9.1D-02, -2.2D-01, -3.0D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.552446 13 C s 118 -5.214086 5 C s 257 -4.761277 10 N s 92 4.536838 4 C px 232 4.475348 9 C py 93 -3.749892 4 C py 41 -3.365622 2 N s 336 -3.220551 13 C py 340 -3.167542 13 C py 339 -3.099007 13 C px Vector 166 Occ=0.000000D+00 E= 1.018982D+00 MO Center= -1.6D-01, -8.8D-01, -3.7D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -18.698262 6 C s 95 18.381888 4 C s 177 6.124880 7 C px 41 -5.709007 2 N s 178 -5.206282 7 C py 231 5.162206 9 C px 91 5.060232 4 C s 93 -4.194871 4 C py 118 3.849047 5 C s 123 3.824572 5 C px Vector 167 Occ=0.000000D+00 E= 1.027502D+00 MO Center= -6.8D-01, -8.6D-02, 8.8D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -15.752472 6 C s 95 14.953615 4 C s 231 6.197947 9 C px 232 5.248869 9 C py 178 -4.324272 7 C py 177 4.061877 7 C px 97 3.361327 4 C py 98 3.348715 4 C pz 150 3.125744 6 C px 259 -3.045471 10 N py Vector 168 Occ=0.000000D+00 E= 1.030125D+00 MO Center= 9.1D-02, 8.9D-01, 8.6D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 13.990055 6 C s 95 -11.428775 4 C s 257 -7.961011 10 N s 177 -6.628615 7 C px 174 -5.348639 7 C py 203 5.368733 8 O s 340 -4.705829 13 C py 226 4.570752 9 C s 231 -3.810416 9 C px 233 -3.580598 9 C pz Vector 169 Occ=0.000000D+00 E= 1.054466D+00 MO Center= 1.5D-01, 5.9D-01, 6.3D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.484066 7 C s 203 -7.133911 8 O s 174 5.972818 7 C py 227 -4.385794 9 C px 95 4.029740 4 C s 229 -2.857953 9 C pz 149 -2.470238 6 C s 175 2.478457 7 C pz 228 -2.362050 9 C py 145 2.094570 6 C s Vector 170 Occ=0.000000D+00 E= 1.069648D+00 MO Center= -2.2D-01, -9.9D-01, -1.8D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.070394 2 N s 226 7.325991 9 C s 172 -5.863469 7 C s 95 -5.138527 4 C s 149 4.874671 6 C s 68 -4.234281 3 O s 173 3.365743 7 C px 340 3.272222 13 C py 145 2.945799 6 C s 284 2.758271 11 O s Vector 171 Occ=0.000000D+00 E= 1.090884D+00 MO Center= 2.4D-01, 9.1D-01, 3.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.421129 10 N s 226 6.178517 9 C s 95 -4.040919 4 C s 334 -3.684511 13 C s 365 -3.658393 14 O s 149 3.286628 6 C s 311 -3.057979 12 O s 228 -2.775878 9 C py 145 2.713513 6 C s 337 -2.657767 13 C pz Vector 172 Occ=0.000000D+00 E= 1.095940D+00 MO Center= 5.1D-01, -4.8D-01, -7.4D-03, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.187325 4 C s 149 -11.339847 6 C s 91 -8.548140 4 C s 334 7.896494 13 C s 41 -7.497079 2 N s 178 -5.310789 7 C py 231 4.101331 9 C px 93 -4.027513 4 C py 120 4.007720 5 C py 232 3.992067 9 C py Vector 173 Occ=0.000000D+00 E= 1.114940D+00 MO Center= 5.6D-01, 7.2D-01, 3.4D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.430188 6 C s 118 -8.068285 5 C s 257 6.487632 10 N s 174 6.437688 7 C py 91 5.851200 4 C s 173 -5.785406 7 C px 227 -4.422061 9 C px 334 -4.269361 13 C s 284 -4.213802 11 O s 340 -4.060431 13 C py Vector 174 Occ=0.000000D+00 E= 1.127370D+00 MO Center= 4.2D-01, -1.7D-01, 2.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 8.302922 5 C s 95 7.133988 4 C s 149 -7.079329 6 C s 91 -6.105162 4 C s 119 -3.873388 5 C px 92 -3.792216 4 C px 145 -3.554705 6 C s 41 -3.187350 2 N s 340 3.200061 13 C py 146 2.752753 6 C px Vector 175 Occ=0.000000D+00 E= 1.139185D+00 MO Center= 7.8D-01, -2.5D-01, 5.9D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 13.332856 6 C s 172 -12.770668 7 C s 226 10.122728 9 C s 118 -8.893750 5 C s 91 8.848448 4 C s 146 -7.907781 6 C px 95 7.687786 4 C s 149 -6.999764 6 C s 174 6.957682 7 C py 334 -6.825270 13 C s Vector 176 Occ=0.000000D+00 E= 1.156350D+00 MO Center= 2.7D-01, 6.4D-01, 1.3D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.001584 4 C s 149 -14.974332 6 C s 172 -11.403902 7 C s 226 9.610994 9 C s 178 -6.048972 7 C py 118 -6.006421 5 C s 91 5.922616 4 C s 173 5.378976 7 C px 227 5.094021 9 C px 231 5.037258 9 C px Vector 177 Occ=0.000000D+00 E= 1.161092D+00 MO Center= -6.5D-02, -5.9D-02, -5.9D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 9.500910 13 C s 227 7.154799 9 C px 172 -6.168884 7 C s 173 4.178848 7 C px 174 -4.182914 7 C py 118 3.980469 5 C s 229 3.763527 9 C pz 145 -3.628300 6 C s 91 -3.110069 4 C s 336 3.074204 13 C py Vector 178 Occ=0.000000D+00 E= 1.191666D+00 MO Center= -2.7D-01, 3.8D-01, -4.9D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 13.247915 9 C s 172 -10.458597 7 C s 334 -5.357619 13 C s 91 4.785817 4 C s 95 -4.789143 4 C s 173 4.717088 7 C px 335 -4.458254 13 C px 227 4.406076 9 C px 149 3.416706 6 C s 118 -3.255043 5 C s Vector 179 Occ=0.000000D+00 E= 1.204075D+00 MO Center= 1.3D-02, -3.1D-01, -9.5D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 6.305133 6 C s 172 -4.177604 7 C s 311 -3.600948 12 O s 91 3.279606 4 C s 149 -3.159836 6 C s 95 3.111890 4 C s 226 3.075285 9 C s 334 -3.022268 13 C s 257 2.993448 10 N s 118 -2.876138 5 C s Vector 180 Occ=0.000000D+00 E= 1.214362D+00 MO Center= -8.4D-02, 8.1D-02, -1.1D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 11.279090 5 C s 145 -11.316035 6 C s 120 4.474836 5 C py 146 4.045566 6 C px 92 -4.014601 4 C px 336 3.604755 13 C py 174 -3.248480 7 C py 41 -3.129935 2 N s 253 2.980851 10 N s 227 2.648198 9 C px Vector 181 Occ=0.000000D+00 E= 1.224134D+00 MO Center= -1.0D-01, -5.0D-01, -8.8D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.993828 4 C s 149 -12.697492 6 C s 118 10.528013 5 C s 91 -9.937072 4 C s 145 -7.692608 6 C s 41 -6.375643 2 N s 120 4.825960 5 C py 231 4.721787 9 C px 178 -4.676202 7 C py 226 3.994573 9 C s Vector 182 Occ=0.000000D+00 E= 1.225653D+00 MO Center= -4.8D-01, -6.5D-01, -1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -10.832875 6 C s 95 10.407871 4 C s 37 -5.469869 2 N s 145 -4.963633 6 C s 177 4.932896 7 C px 118 4.237605 5 C s 340 4.020425 13 C py 14 3.410988 1 O s 41 -3.229570 2 N s 124 3.159886 5 C py Vector 183 Occ=0.000000D+00 E= 1.235903D+00 MO Center= -2.4D-01, 1.6D-01, 1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.466083 4 C s 172 -5.489625 7 C s 149 -5.195361 6 C s 334 4.655269 13 C s 145 3.204049 6 C s 226 3.158058 9 C s 118 -3.130719 5 C s 340 3.073172 13 C py 311 -2.904706 12 O s 365 -2.404241 14 O s Vector 184 Occ=0.000000D+00 E= 1.242049D+00 MO Center= 3.9D-01, 6.2D-01, 4.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.977808 4 C s 311 3.520498 12 O s 334 -3.264569 13 C s 95 3.006659 4 C s 149 -2.979759 6 C s 14 2.671840 1 O s 93 2.594392 4 C py 203 -2.559890 8 O s 227 2.554574 9 C px 118 -2.444906 5 C s Vector 185 Occ=0.000000D+00 E= 1.252783D+00 MO Center= 7.1D-01, 8.8D-01, 4.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -14.485222 6 C s 95 14.059989 4 C s 172 -9.144717 7 C s 178 -8.331506 7 C py 232 7.840138 9 C py 257 -4.665151 10 N s 203 4.209952 8 O s 231 4.212484 9 C px 365 4.103971 14 O s 118 3.593147 5 C s Vector 186 Occ=0.000000D+00 E= 1.255091D+00 MO Center= -4.0D-01, -1.2D+00, -2.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.480091 6 C s 118 -8.954077 5 C s 91 8.593508 4 C s 149 -7.686894 6 C s 95 6.619182 4 C s 334 -5.992901 13 C s 37 -4.167547 2 N s 172 -3.955887 7 C s 146 -3.575618 6 C px 231 3.556527 9 C px Vector 187 Occ=0.000000D+00 E= 1.256087D+00 MO Center= -2.6D-01, -1.0D+00, -3.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -9.896475 5 C s 91 9.322821 4 C s 145 7.545099 6 C s 172 -3.638770 7 C s 340 3.584429 13 C py 146 -3.416428 6 C px 92 3.330613 4 C px 119 3.224073 5 C px 120 -3.208054 5 C py 334 -3.216893 13 C s Vector 188 Occ=0.000000D+00 E= 1.264909D+00 MO Center= -2.3D-01, -4.7D-01, -3.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 5.837531 9 C s 173 5.080334 7 C px 149 -4.811932 6 C s 227 4.455115 9 C px 95 4.200758 4 C s 177 3.923871 7 C px 92 -3.548351 4 C px 203 -3.360709 8 O s 257 3.363201 10 N s 172 -3.110319 7 C s Vector 189 Occ=0.000000D+00 E= 1.277153D+00 MO Center= 4.2D-01, 2.1D-01, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.821354 6 C s 149 -5.594215 6 C s 118 -5.324539 5 C s 95 5.196326 4 C s 119 -4.990331 5 C px 203 -4.359185 8 O s 68 4.328853 3 O s 174 4.329304 7 C py 120 -4.167355 5 C py 14 -4.119245 1 O s Vector 190 Occ=0.000000D+00 E= 1.279791D+00 MO Center= 8.8D-01, 6.6D-01, 4.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -15.207470 6 C s 95 14.205802 4 C s 231 6.539126 9 C px 14 4.764665 1 O s 233 4.746737 9 C pz 178 -4.711133 7 C py 179 -4.194162 7 C pz 145 -4.153640 6 C s 340 3.931448 13 C py 365 3.943270 14 O s Vector 191 Occ=0.000000D+00 E= 1.287266D+00 MO Center= -2.0D-01, 3.7D-02, 3.5D-03, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.355053 4 C s 149 -15.414542 6 C s 145 8.645689 6 C s 340 6.157736 13 C py 178 -5.417909 7 C py 284 5.104094 11 O s 257 -4.892705 10 N s 91 -4.720952 4 C s 177 3.975934 7 C px 120 -3.903270 5 C py Vector 192 Occ=0.000000D+00 E= 1.305824D+00 MO Center= -4.9D-01, 1.1D-01, -1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -13.391126 6 C s 95 13.023512 4 C s 226 -7.440214 9 C s 172 6.941537 7 C s 173 -5.529019 7 C px 284 -4.916221 11 O s 231 4.870670 9 C px 227 -4.618766 9 C px 340 4.621499 13 C py 93 4.126591 4 C py Vector 193 Occ=0.000000D+00 E= 1.312557D+00 MO Center= -5.3D-01, -6.3D-02, 3.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.052400 6 C s 118 -8.787324 5 C s 172 -8.115895 7 C s 257 6.315373 10 N s 95 -5.669482 4 C s 120 -4.928789 5 C py 149 4.826811 6 C s 146 -4.704022 6 C px 91 4.202511 4 C s 232 -3.879208 9 C py Vector 194 Occ=0.000000D+00 E= 1.313490D+00 MO Center= -3.1D-01, -5.9D-01, -2.9D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.439741 4 C s 149 -9.182401 6 C s 172 7.954339 7 C s 226 -7.817378 9 C s 118 7.642967 5 C s 173 -5.692715 7 C px 227 -5.680601 9 C px 68 -5.393847 3 O s 91 -5.252306 4 C s 253 4.100346 10 N s Vector 195 Occ=0.000000D+00 E= 1.328018D+00 MO Center= 3.8D-02, 7.0D-01, -1.0D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -8.586695 12 O s 284 8.291872 11 O s 334 -7.841058 13 C s 365 6.729897 14 O s 258 5.383346 10 N px 172 5.046125 7 C s 149 -4.571620 6 C s 254 4.331639 10 N px 95 4.205547 4 C s 256 4.163859 10 N pz Vector 196 Occ=0.000000D+00 E= 1.329740D+00 MO Center= -1.6D-01, -9.2D-03, -1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -17.985677 6 C s 95 17.830300 4 C s 257 -6.334652 10 N s 311 6.243926 12 O s 178 -5.838820 7 C py 232 5.410698 9 C py 177 4.618687 7 C px 227 4.335682 9 C px 147 -4.162227 6 C py 340 4.135219 13 C py Vector 197 Occ=0.000000D+00 E= 1.337369D+00 MO Center= -2.7D-01, -2.9D-01, -1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -8.472388 5 C s 14 8.112005 1 O s 68 -7.428889 3 O s 149 7.398049 6 C s 311 -6.985442 12 O s 92 6.432638 4 C px 226 -6.180572 9 C s 42 -6.137592 2 N px 95 -6.080102 4 C s 172 5.743891 7 C s Vector 198 Occ=0.000000D+00 E= 1.347889D+00 MO Center= 1.1D-01, 2.3D-01, 2.7D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.350244 13 C s 172 6.125923 7 C s 228 5.083324 9 C py 174 -4.560932 7 C py 118 -4.494660 5 C s 41 4.399818 2 N s 92 4.112469 4 C px 145 -3.941113 6 C s 253 -3.821451 10 N s 97 3.681735 4 C py Vector 199 Occ=0.000000D+00 E= 1.359697D+00 MO Center= -8.0D-01, -1.2D-01, -2.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.957693 4 C s 149 -13.303007 6 C s 232 6.315415 9 C py 14 6.050466 1 O s 178 -5.736330 7 C py 257 -5.480903 10 N s 118 -5.311481 5 C s 340 4.564905 13 C py 41 -4.386164 2 N s 43 4.186545 2 N py Vector 200 Occ=0.000000D+00 E= 1.365483D+00 MO Center= 3.5D-01, -5.4D-01, -7.6D-03, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 14.799271 7 C s 227 -9.137592 9 C px 226 -6.504153 9 C s 145 -6.223545 6 C s 334 -6.248190 13 C s 95 -5.429119 4 C s 173 -5.405586 7 C px 149 4.816099 6 C s 254 3.697732 10 N px 14 -3.577513 1 O s Vector 201 Occ=0.000000D+00 E= 1.386037D+00 MO Center= 3.9D-01, 1.2D-01, 8.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 11.824611 5 C s 145 -9.408634 6 C s 172 7.842476 7 C s 226 -5.410717 9 C s 92 -5.383158 4 C px 14 -4.510573 1 O s 120 4.434252 5 C py 146 4.154877 6 C px 311 -3.709163 12 O s 68 3.516597 3 O s Vector 202 Occ=0.000000D+00 E= 1.395611D+00 MO Center= -6.6D-01, 5.9D-02, -4.0D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 7.671082 9 C px 172 -5.985789 7 C s 149 -5.913923 6 C s 68 -5.626817 3 O s 95 5.263883 4 C s 41 5.132638 2 N s 340 4.981559 13 C py 42 -4.787443 2 N px 253 4.760962 10 N s 284 -4.501958 11 O s Vector 203 Occ=0.000000D+00 E= 1.398623D+00 MO Center= -8.6D-02, -5.6D-01, -1.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 14.359393 6 C s 118 -9.718943 5 C s 37 8.435059 2 N s 172 -7.457449 7 C s 93 6.854518 4 C py 120 -6.603766 5 C py 41 5.959748 2 N s 146 -5.430920 6 C px 334 -5.276196 13 C s 91 4.772664 4 C s Vector 204 Occ=0.000000D+00 E= 1.411497D+00 MO Center= 6.1D-01, -1.2D-01, -7.9D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.705605 4 C s 334 -5.423332 13 C s 118 4.954353 5 C s 145 -4.965123 6 C s 93 4.291931 4 C py 147 4.230838 6 C py 172 -3.234975 7 C s 284 3.213810 11 O s 119 3.170975 5 C px 38 3.071813 2 N px Vector 205 Occ=0.000000D+00 E= 1.417196D+00 MO Center= 2.6D-02, 8.9D-02, 2.3D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -4.528049 13 C s 257 4.485308 10 N s 340 -4.010736 13 C py 365 3.970851 14 O s 41 -3.682077 2 N s 145 -3.014894 6 C s 68 2.838794 3 O s 172 2.803751 7 C s 311 -2.795816 12 O s 254 2.679829 10 N px Vector 206 Occ=0.000000D+00 E= 1.436937D+00 MO Center= 2.5D-01, -1.1D-01, 5.1D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 11.459305 13 C s 226 -7.783906 9 C s 14 6.065190 1 O s 93 -5.232591 4 C py 68 -4.856969 3 O s 42 -4.668959 2 N px 43 3.694589 2 N py 91 -3.636320 4 C s 173 -3.441386 7 C px 335 3.447065 13 C px Vector 207 Occ=0.000000D+00 E= 1.446105D+00 MO Center= 1.5D-01, 1.2D+00, 4.5D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 -6.901622 9 C py 91 6.540222 4 C s 334 -6.334791 13 C s 14 5.714058 1 O s 311 -5.663679 12 O s 119 5.564558 5 C px 147 5.348703 6 C py 253 5.212095 10 N s 340 5.206176 13 C py 174 4.934213 7 C py Vector 208 Occ=0.000000D+00 E= 1.464610D+00 MO Center= 6.0D-02, -7.5D-01, -3.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 10.085890 5 C s 226 -4.922470 9 C s 92 -4.818589 4 C px 42 3.832686 2 N px 41 -3.419704 2 N s 68 3.292089 3 O s 120 3.302758 5 C py 147 3.206057 6 C py 257 3.111462 10 N s 173 -2.997724 7 C px Vector 209 Occ=0.000000D+00 E= 1.480038D+00 MO Center= 3.0D-01, -3.9D-01, 3.8D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 10.009810 4 C s 68 7.520307 3 O s 172 -7.479115 7 C s 147 5.783101 6 C py 42 5.398787 2 N px 145 5.263873 6 C s 119 4.815147 5 C px 334 -4.502221 13 C s 174 4.320804 7 C py 284 -4.175556 11 O s Vector 210 Occ=0.000000D+00 E= 1.489337D+00 MO Center= 9.0D-01, -1.4D-01, 2.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 119 13.863168 5 C px 92 13.492590 4 C px 91 11.936582 4 C s 147 11.837571 6 C py 95 10.175032 4 C s 172 -9.497271 7 C s 118 -9.372670 5 C s 149 -8.794710 6 C s 173 -7.931459 7 C px 174 7.355735 7 C py Vector 211 Occ=0.000000D+00 E= 1.501325D+00 MO Center= 3.8D-01, -4.9D-01, -1.2D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.619733 13 C s 145 -7.836091 6 C s 149 6.440706 6 C s 95 -6.192675 4 C s 337 4.004962 13 C pz 227 3.603880 9 C px 174 -3.122952 7 C py 228 3.065468 9 C py 232 -3.056758 9 C py 146 2.909885 6 C px Vector 212 Occ=0.000000D+00 E= 1.506106D+00 MO Center= 4.2D-01, -7.6D-01, -3.8D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 18.742744 13 C s 93 -10.444660 4 C py 95 8.857259 4 C s 91 -8.677443 4 C s 149 -8.695244 6 C s 92 6.332866 4 C px 145 -5.565829 6 C s 120 5.391306 5 C py 172 -4.472620 7 C s 336 -4.475836 13 C py Vector 213 Occ=0.000000D+00 E= 1.520634D+00 MO Center= 1.0D-01, -1.6D-01, 1.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 14.843206 9 C s 173 10.769619 7 C px 118 -10.174812 5 C s 172 -9.602873 7 C s 227 7.746425 9 C px 95 6.936095 4 C s 334 5.609017 13 C s 147 -5.555338 6 C py 149 -5.251750 6 C s 92 5.083470 4 C px Vector 214 Occ=0.000000D+00 E= 1.525882D+00 MO Center= 5.3D-02, -1.5D-01, -5.1D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 11.185410 9 C s 41 7.555636 2 N s 284 6.627133 11 O s 334 -6.346370 13 C s 68 -6.095844 3 O s 336 -5.508506 13 C py 91 -5.181836 4 C s 337 -4.728384 13 C pz 257 -4.438220 10 N s 258 3.921073 10 N px Vector 215 Occ=0.000000D+00 E= 1.542747D+00 MO Center= 3.0D-01, -2.6D-01, -7.2D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.726918 7 C s 91 -6.522830 4 C s 118 6.484295 5 C s 227 -5.517060 9 C px 334 -4.936100 13 C s 119 -4.904816 5 C px 149 -4.007256 6 C s 95 3.893283 4 C s 92 -3.239844 4 C px 150 3.240842 6 C px Vector 216 Occ=0.000000D+00 E= 1.547615D+00 MO Center= 3.8D-02, 2.2D-01, -5.0D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -10.234778 6 C s 95 9.460000 4 C s 145 8.082672 6 C s 91 5.589128 4 C s 334 -5.575888 13 C s 172 -4.987065 7 C s 231 4.089873 9 C px 118 -4.032602 5 C s 120 -3.427988 5 C py 174 3.432634 7 C py Vector 217 Occ=0.000000D+00 E= 1.553787D+00 MO Center= 2.6D-01, -1.2D-01, 1.7D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 12.685158 13 C s 226 -10.029045 9 C s 93 -7.084540 4 C py 147 5.369476 6 C py 95 5.275950 4 C s 337 5.223211 13 C pz 149 -5.164789 6 C s 335 5.040995 13 C px 173 -4.629549 7 C px 119 4.537531 5 C px Vector 218 Occ=0.000000D+00 E= 1.573397D+00 MO Center= 2.9D-02, -2.7D-01, -9.4D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.068969 9 C s 172 -8.200050 7 C s 118 -8.022022 5 C s 173 7.131487 7 C px 227 6.411472 9 C px 149 6.102284 6 C s 95 -6.051865 4 C s 257 4.038492 10 N s 147 -3.123441 6 C py 177 -2.922567 7 C px Vector 219 Occ=0.000000D+00 E= 1.593180D+00 MO Center= 9.2D-01, 9.5D-03, 3.2D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.796060 4 C s 118 -7.791142 5 C s 150 -5.093023 6 C px 227 4.940904 9 C px 172 -4.837491 7 C s 119 4.604301 5 C px 95 -4.150839 4 C s 334 4.124685 13 C s 336 4.015988 13 C py 68 3.697163 3 O s Vector 220 Occ=0.000000D+00 E= 1.608582D+00 MO Center= -3.5D-01, 9.5D-01, -1.5D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.849338 13 C s 145 -7.310760 6 C s 91 -6.062476 4 C s 284 -5.625344 11 O s 227 5.317095 9 C px 118 4.658963 5 C s 173 4.566655 7 C px 257 4.385243 10 N s 174 -3.722616 7 C py 149 -3.549998 6 C s Vector 221 Occ=0.000000D+00 E= 1.615506D+00 MO Center= 8.8D-01, 5.7D-01, 4.7D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 11.824363 4 C s 172 -7.774379 7 C s 227 7.325789 9 C px 336 6.942461 13 C py 95 5.171449 4 C s 41 -4.869413 2 N s 149 -4.538781 6 C s 401 -3.984828 17 H s 118 -3.949757 5 C s 37 -3.225129 2 N s Vector 222 Occ=0.000000D+00 E= 1.631928D+00 MO Center= 1.3D-01, -2.8D-01, 6.3D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -7.856152 9 C s 172 7.790673 7 C s 334 6.870565 13 C s 118 4.176234 5 C s 411 -3.860859 18 H s 149 3.705389 6 C s 146 3.454550 6 C px 145 -3.151122 6 C s 173 -2.940112 7 C px 391 -2.735438 16 H s Vector 223 Occ=0.000000D+00 E= 1.649432D+00 MO Center= 2.4D-01, -1.9D-01, -1.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.748051 6 C s 284 4.303087 11 O s 68 4.012304 3 O s 334 -3.694408 13 C s 258 3.601632 10 N px 150 -3.522298 6 C px 42 3.225149 2 N px 257 -3.226578 10 N s 177 3.129396 7 C px 172 -3.058550 7 C s Vector 224 Occ=0.000000D+00 E= 1.679583D+00 MO Center= 2.2D-01, -5.5D-01, -2.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.632161 6 C s 95 -5.166936 4 C s 91 -3.901961 4 C s 365 -3.543813 14 O s 177 -3.300545 7 C px 226 2.766428 9 C s 150 2.683168 6 C px 336 -2.613854 13 C py 391 -2.570731 16 H s 334 2.304962 13 C s Vector 225 Occ=0.000000D+00 E= 1.702746D+00 MO Center= -9.1D-03, 1.5D-01, -1.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.827125 4 C s 361 -3.138375 14 O s 226 3.024979 9 C s 334 -2.507085 13 C s 149 -2.065575 6 C s 124 -1.732274 5 C py 232 1.706495 9 C py 255 1.690252 10 N py 95 1.588273 4 C s 340 -1.514865 13 C py Vector 226 Occ=0.000000D+00 E= 1.714098D+00 MO Center= -1.5D-01, -1.1D+00, -2.6D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.932592 7 C s 226 -4.645298 9 C s 68 -3.373963 3 O s 381 2.739431 15 H s 124 2.703725 5 C py 123 -2.534326 5 C px 118 -2.357948 5 C s 42 -2.272588 2 N px 340 2.131705 13 C py 14 2.094566 1 O s Vector 227 Occ=0.000000D+00 E= 1.729905D+00 MO Center= 4.8D-01, 1.3D+00, 6.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 10.703612 10 N s 91 8.077239 4 C s 172 -6.707540 7 C s 336 5.225534 13 C py 232 -5.051603 9 C py 253 4.979346 10 N s 311 -4.202670 12 O s 334 -4.046769 13 C s 145 3.876276 6 C s 228 -3.732481 9 C py Vector 228 Occ=0.000000D+00 E= 1.740107D+00 MO Center= -5.9D-01, 4.6D-02, -1.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.345555 6 C s 95 -5.242895 4 C s 411 -4.504928 18 H s 91 3.845740 4 C s 335 -3.576081 13 C px 145 3.555212 6 C s 410 -3.460567 18 H s 150 -3.078503 6 C px 231 -2.979590 9 C px 233 -2.842978 9 C pz Vector 229 Occ=0.000000D+00 E= 1.754392D+00 MO Center= 1.5D-01, -3.4D-01, 1.9D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 4.091453 10 N s 68 3.976151 3 O s 226 -3.842290 9 C s 149 -3.744132 6 C s 120 3.088397 5 C py 95 3.030520 4 C s 311 -2.999070 12 O s 41 -2.898566 2 N s 380 2.891001 15 H s 124 2.875653 5 C py Vector 230 Occ=0.000000D+00 E= 1.783774D+00 MO Center= -3.1D-01, 2.3D-01, 4.0D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.531322 4 C s 149 -4.413239 6 C s 257 -3.760765 10 N s 118 3.660043 5 C s 37 -3.483677 2 N s 232 2.322246 9 C py 92 -2.222695 4 C px 311 2.103079 12 O s 421 -1.883584 19 H s 336 1.871577 13 C py Vector 231 Occ=0.000000D+00 E= 1.795447D+00 MO Center= -2.0D-01, -1.0D+00, -3.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.396124 2 N s 93 4.904875 4 C py 284 4.601334 11 O s 334 -4.604734 13 C s 41 3.610530 2 N s 257 -3.333156 10 N s 92 3.018953 4 C px 97 2.740869 4 C py 14 -2.627766 1 O s 335 -2.464956 13 C px Vector 232 Occ=0.000000D+00 E= 1.809354D+00 MO Center= -2.2D-02, 5.0D-01, 3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.324531 13 C s 91 -9.001333 4 C s 257 -8.811018 10 N s 226 -8.681349 9 C s 95 7.860946 4 C s 41 -7.512763 2 N s 311 7.440587 12 O s 149 -6.440816 6 C s 118 5.693174 5 C s 14 5.191692 1 O s Vector 233 Occ=0.000000D+00 E= 1.816111D+00 MO Center= -1.6D-01, -2.5D-01, -1.1D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 11.045323 9 C s 172 -9.181462 7 C s 41 5.529245 2 N s 91 -4.497672 4 C s 257 -4.071266 10 N s 95 -3.690602 4 C s 149 3.551886 6 C s 227 3.511767 9 C px 173 3.482255 7 C px 228 2.971923 9 C py Vector 234 Occ=0.000000D+00 E= 1.830692D+00 MO Center= -6.9D-01, -1.7D+00, -4.6D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 15.798714 2 N s 226 -9.699122 9 C s 14 -7.260250 1 O s 68 -6.042418 3 O s 95 -5.859503 4 C s 334 5.597254 13 C s 97 5.561154 4 C py 149 4.983337 6 C s 145 -4.540401 6 C s 172 4.336815 7 C s Vector 235 Occ=0.000000D+00 E= 1.839513D+00 MO Center= -2.9D-01, 1.3D+00, 4.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 12.365193 4 C s 257 -12.040235 10 N s 118 -7.963685 5 C s 284 7.706675 11 O s 253 6.872934 10 N s 334 -6.851025 13 C s 41 -5.749055 2 N s 232 5.598230 9 C py 145 5.402221 6 C s 174 5.148694 7 C py Vector 236 Occ=0.000000D+00 E= 1.854246D+00 MO Center= 8.5D-01, -1.3D-01, 1.9D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 17.817267 5 C s 145 -15.378375 6 C s 91 -13.408610 4 C s 172 10.611325 7 C s 37 4.098231 2 N s 95 -3.325698 4 C s 199 -3.264590 8 O s 92 -3.206251 4 C px 226 -3.196872 9 C s 93 2.965952 4 C py Vector 237 Occ=0.000000D+00 E= 1.864530D+00 MO Center= -3.6D-01, 1.9D-01, 9.7D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -8.723799 10 N s 91 8.283648 4 C s 118 -7.080215 5 C s 226 6.792378 9 C s 227 -5.209474 9 C px 14 -5.136876 1 O s 253 -4.464519 10 N s 232 3.793854 9 C py 255 3.717584 10 N py 145 3.642224 6 C s Vector 238 Occ=0.000000D+00 E= 1.880704D+00 MO Center= -3.3D-02, 7.2D-01, 2.9D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 7.156643 12 O s 284 -5.419159 11 O s 41 4.639390 2 N s 227 -4.541795 9 C px 258 -4.144256 10 N px 173 -4.049330 7 C px 336 -3.765653 13 C py 257 -3.452273 10 N s 93 -3.399461 4 C py 260 -3.248745 10 N pz Vector 239 Occ=0.000000D+00 E= 1.886234D+00 MO Center= -8.9D-02, 1.1D-01, -1.5D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.232820 4 C s 149 -4.690539 6 C s 93 3.749692 4 C py 145 3.588739 6 C s 91 -3.365798 4 C s 92 -3.322611 4 C px 172 -3.336899 7 C s 311 -3.336472 12 O s 226 3.276821 9 C s 336 3.143210 13 C py Vector 240 Occ=0.000000D+00 E= 1.923083D+00 MO Center= -4.7D-01, -1.3D+00, -4.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.081170 1 O s 68 -7.806306 3 O s 42 -5.869993 2 N px 145 -4.588505 6 C s 43 4.385629 2 N py 228 2.956855 9 C py 253 -2.797243 10 N s 311 2.765814 12 O s 64 2.580847 3 O s 284 -2.521224 11 O s Vector 241 Occ=0.000000D+00 E= 1.940177D+00 MO Center= -2.6D-01, -7.1D-01, -8.8D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 11.974737 6 C s 118 -9.083184 5 C s 68 -8.263127 3 O s 14 6.866334 1 O s 334 -6.463299 13 C s 257 6.352553 10 N s 91 6.216611 4 C s 42 -6.150165 2 N px 95 5.736648 4 C s 149 -5.563696 6 C s Vector 242 Occ=0.000000D+00 E= 1.956468D+00 MO Center= 1.6D-01, 1.3D-01, 2.2D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 19.291664 6 C s 118 -17.118558 5 C s 334 -9.589769 13 C s 172 -9.133395 7 C s 311 9.059611 12 O s 93 8.028966 4 C py 41 7.608504 2 N s 284 -7.207328 11 O s 120 -6.909798 5 C py 91 6.574263 4 C s Vector 243 Occ=0.000000D+00 E= 1.973483D+00 MO Center= -3.8D-01, 4.0D-01, 9.8D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 9.642029 7 C s 118 9.430363 5 C s 145 -9.135775 6 C s 226 -7.298083 9 C s 254 4.493882 10 N px 284 -4.218473 11 O s 92 -4.077187 4 C px 253 3.997011 10 N s 146 3.704637 6 C px 93 -3.581089 4 C py Vector 244 Occ=0.000000D+00 E= 1.996049D+00 MO Center= 4.2D-01, 7.2D-01, 4.3D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.099609 5 C s 149 3.206229 6 C s 255 3.210558 10 N py 37 3.065137 2 N s 227 -2.990716 9 C px 91 -2.932335 4 C s 95 -2.374430 4 C s 380 -2.237915 15 H s 177 -2.110284 7 C px 228 2.078109 9 C py Vector 245 Occ=0.000000D+00 E= 1.997367D+00 MO Center= 7.7D-01, 5.3D-01, 3.4D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.988358 5 C s 334 -5.284220 13 C s 226 5.116490 9 C s 257 -4.901603 10 N s 336 3.947648 13 C py 93 3.687164 4 C py 145 -3.611906 6 C s 92 -3.215158 4 C px 14 2.878933 1 O s 172 -2.703697 7 C s Vector 246 Occ=0.000000D+00 E= 2.012921D+00 MO Center= -5.0D-01, -3.3D-01, -4.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.597537 13 C s 118 -5.390253 5 C s 228 5.321397 9 C py 226 -5.185020 9 C s 229 3.930774 9 C pz 336 3.593784 13 C py 38 -3.448215 2 N px 365 2.866037 14 O s 14 -2.667911 1 O s 254 -2.668313 10 N px Vector 247 Occ=0.000000D+00 E= 2.030254D+00 MO Center= -1.8D-01, -4.8D-01, -2.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 8.168496 5 C s 334 5.577924 13 C s 226 -4.097031 9 C s 227 3.665150 9 C px 41 3.438816 2 N s 92 -3.208567 4 C px 145 -3.209817 6 C s 14 -3.087066 1 O s 172 -2.886621 7 C s 37 -2.847831 2 N s Vector 248 Occ=0.000000D+00 E= 2.059413D+00 MO Center= -2.9D-01, 1.4D+00, 4.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 9.065506 7 C s 227 -9.095247 9 C px 37 4.684125 2 N s 255 4.664072 10 N py 173 -4.500555 7 C px 334 -4.455392 13 C s 256 3.930947 10 N pz 307 -3.708832 12 O s 253 -3.340555 10 N s 92 3.218215 4 C px Vector 249 Occ=0.000000D+00 E= 2.080922D+00 MO Center= -4.4D-01, -4.1D-01, -6.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.459051 6 C s 226 6.829219 9 C s 172 -6.035875 7 C s 91 -4.889779 4 C s 228 -4.723148 9 C py 92 -4.082398 4 C px 334 -3.878801 13 C s 174 3.809220 7 C py 336 -3.318387 13 C py 10 -3.267148 1 O s Vector 250 Occ=0.000000D+00 E= 2.092935D+00 MO Center= -1.9D-01, -8.0D-01, -2.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 12.782120 7 C s 145 -10.393839 6 C s 226 -8.994470 9 C s 336 8.348309 13 C py 93 8.096241 4 C py 92 -7.284699 4 C px 118 6.575980 5 C s 174 -6.603990 7 C py 38 5.864364 2 N px 228 5.399790 9 C py Vector 251 Occ=0.000000D+00 E= 2.116641D+00 MO Center= -1.1D-01, 9.3D-01, 3.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 4.692109 13 C py 226 -4.189510 9 C s 334 -4.079354 13 C s 91 3.627498 4 C s 253 3.450671 10 N s 257 -3.269130 10 N s 93 3.150694 4 C py 254 3.147944 10 N px 307 -2.808403 12 O s 335 -2.488352 13 C px Vector 252 Occ=0.000000D+00 E= 2.144739D+00 MO Center= 3.3D-01, -3.5D-02, -5.5D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.278728 13 C s 95 4.841290 4 C s 149 -4.571746 6 C s 93 -2.928367 4 C py 226 -2.788430 9 C s 118 -2.741221 5 C s 92 2.026041 4 C px 232 1.978066 9 C py 380 1.929988 15 H s 38 -1.848052 2 N px Vector 253 Occ=0.000000D+00 E= 2.162846D+00 MO Center= 1.2D-01, -1.1D+00, -1.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.918960 7 C s 145 -8.088236 6 C s 37 -7.706872 2 N s 118 7.026419 5 C s 227 -5.128054 9 C px 95 -4.187860 4 C s 146 3.838999 6 C px 120 3.779818 5 C py 149 3.695737 6 C s 226 -3.639928 9 C s Vector 254 Occ=0.000000D+00 E= 2.172735D+00 MO Center= 9.7D-02, 7.2D-01, 2.7D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.687623 7 C s 334 -5.034039 13 C s 227 -4.886180 9 C px 91 4.218412 4 C s 226 -3.586610 9 C s 37 -3.481730 2 N s 173 -3.333203 7 C px 149 3.070602 6 C s 95 -2.945602 4 C s 253 2.189438 10 N s Vector 255 Occ=0.000000D+00 E= 2.185301D+00 MO Center= 1.2D-01, -1.1D+00, -5.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 9.078677 4 C px 118 -7.590087 5 C s 39 4.919450 2 N py 37 4.883122 2 N s 119 4.795480 5 C px 336 -4.116523 13 C py 334 4.057764 13 C s 172 -2.855680 7 C s 93 -2.543441 4 C py 95 2.502417 4 C s Vector 256 Occ=0.000000D+00 E= 2.196744D+00 MO Center= -2.1D-02, 1.5D+00, 4.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.183007 9 C s 253 -8.970036 10 N s 334 -8.270535 13 C s 227 -5.121110 9 C px 145 4.337639 6 C s 280 3.242353 11 O s 174 3.214704 7 C py 229 -2.801773 9 C pz 118 -2.629980 5 C s 255 2.590449 10 N py Vector 257 Occ=0.000000D+00 E= 2.254093D+00 MO Center= -4.7D-01, -5.4D-01, -5.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.593124 4 C s 37 -4.886349 2 N s 336 4.893617 13 C py 172 -3.562672 7 C s 149 3.399793 6 C s 95 -3.276078 4 C s 380 -3.084368 15 H s 390 2.400972 16 H s 131 -2.324163 5 C d -2 227 2.228504 9 C px Vector 258 Occ=0.000000D+00 E= 2.270557D+00 MO Center= -8.3D-01, -1.9D+00, -6.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 4.044686 9 C s 91 -2.760193 4 C s 253 -2.279022 10 N s 149 1.875918 6 C s 334 -1.863013 13 C s 336 -1.718135 13 C py 95 -1.654518 4 C s 118 1.445955 5 C s 37 1.350551 2 N s 280 1.042911 11 O s Vector 259 Occ=0.000000D+00 E= 2.311391D+00 MO Center= -3.8D-02, 4.9D-01, 2.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.055659 4 C s 149 -4.854842 6 C s 95 4.574058 4 C s 334 -4.057802 13 C s 336 3.950466 13 C py 172 -3.834715 7 C s 253 3.817818 10 N s 228 -3.601458 9 C py 145 3.522249 6 C s 174 3.039012 7 C py Vector 260 Occ=0.000000D+00 E= 2.343200D+00 MO Center= -4.7D-01, 1.1D+00, -2.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 1.837844 13 C py 227 -1.681746 9 C px 172 1.634543 7 C s 363 -1.607258 14 O py 365 1.515005 14 O s 340 -1.447557 13 C py 118 1.395416 5 C s 145 -1.386085 6 C s 258 -1.332044 10 N px 226 -1.321257 9 C s Vector 261 Occ=0.000000D+00 E= 2.379599D+00 MO Center= -3.5D-01, 1.0D-01, -4.5D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.259776 7 C s 145 -4.770440 6 C s 149 4.210729 6 C s 95 -3.575610 4 C s 228 3.574936 9 C py 253 -3.497472 10 N s 334 3.334844 13 C s 227 -3.251972 9 C px 118 2.634714 5 C s 174 -2.297863 7 C py Vector 262 Occ=0.000000D+00 E= 2.413600D+00 MO Center= -9.0D-01, -2.0D-01, -2.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.382438 13 C s 361 -2.684014 14 O s 227 -2.085929 9 C px 172 1.922913 7 C s 337 -1.924065 13 C pz 91 -1.861281 4 C s 118 1.831842 5 C s 173 -1.752796 7 C px 226 -1.726667 9 C s 149 1.689238 6 C s Vector 263 Occ=0.000000D+00 E= 2.445809D+00 MO Center= 7.8D-01, 5.9D-01, 2.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.810238 13 C s 199 9.208347 8 O s 226 -7.449552 9 C s 91 -6.315638 4 C s 400 -6.229013 17 H s 118 5.184787 5 C s 390 -4.447999 16 H s 228 3.845816 9 C py 380 3.491159 15 H s 162 3.256734 6 C d 2 Vector 264 Occ=0.000000D+00 E= 2.487213D+00 MO Center= -3.8D-01, 5.0D-01, 2.5D-03, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.871426 6 C s 172 2.472085 7 C s 95 -2.414242 4 C s 178 1.569008 7 C py 232 -1.451960 9 C py 400 -1.458376 17 H s 226 -1.375818 9 C s 203 -1.185719 8 O s 231 -1.088162 9 C px 337 -1.057332 13 C pz Vector 265 Occ=0.000000D+00 E= 2.517050D+00 MO Center= -1.4D-01, 2.4D-01, -7.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 361 7.260957 14 O s 172 -5.382449 7 C s 149 -5.081277 6 C s 199 4.816372 8 O s 420 -4.273709 19 H s 337 4.226463 13 C pz 95 4.146887 4 C s 178 -2.852538 7 C py 364 2.789467 14 O pz 174 -2.771757 7 C py Vector 266 Occ=0.000000D+00 E= 2.546469D+00 MO Center= 1.3D+00, 1.3D+00, 7.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.881999 7 C s 199 -5.745039 8 O s 203 -5.044552 8 O s 95 -4.509637 4 C s 149 4.089680 6 C s 178 3.508608 7 C py 361 3.348456 14 O s 174 3.279047 7 C py 173 3.030954 7 C px 201 2.885551 8 O py Vector 267 Occ=0.000000D+00 E= 2.559646D+00 MO Center= -3.6D-01, 4.5D-01, -8.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.616347 4 C s 149 -7.654299 6 C s 226 6.542279 9 C s 336 -6.207585 13 C py 420 5.834668 19 H s 172 -5.217124 7 C s 92 3.978619 4 C px 199 3.936854 8 O s 253 -3.890948 10 N s 231 3.718900 9 C px Vector 268 Occ=0.000000D+00 E= 2.592274D+00 MO Center= 5.3D-01, 8.4D-01, 1.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.932755 7 C s 91 -6.967695 4 C s 334 5.920018 13 C s 226 -5.670184 9 C s 199 -4.302771 8 O s 400 4.252712 17 H s 420 3.365611 19 H s 361 -2.838254 14 O s 390 -2.614859 16 H s 145 -2.509431 6 C s Vector 269 Occ=0.000000D+00 E= 2.632045D+00 MO Center= 1.6D+00, 1.1D+00, 7.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.671403 7 C s 95 -3.846179 4 C s 390 -3.593266 16 H s 149 3.463740 6 C s 189 3.255487 7 C d 2 162 3.069747 6 C d 2 226 -3.011462 9 C s 200 -2.907509 8 O px 380 2.544343 15 H s 147 -2.376185 6 C py Vector 270 Occ=0.000000D+00 E= 2.701932D+00 MO Center= -5.9D-01, -1.3D+00, -3.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.508113 2 N s 10 -5.294073 1 O s 91 -5.238555 4 C s 334 4.901554 13 C s 118 4.649827 5 C s 253 4.254090 10 N s 280 -3.318569 11 O s 12 -3.079301 1 O py 39 -2.713666 2 N py 119 -2.318394 5 C px Vector 271 Occ=0.000000D+00 E= 2.718308D+00 MO Center= -2.0D-01, 8.9D-01, 6.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 -5.890275 12 O s 253 5.635080 10 N s 10 3.214378 1 O s 173 -2.918824 7 C px 255 2.817196 10 N py 257 -2.745467 10 N s 309 2.531530 12 O py 38 -2.478430 2 N px 227 -2.395654 9 C px 310 2.363486 12 O pz Vector 272 Occ=0.000000D+00 E= 2.723158D+00 MO Center= -1.5D+00, -5.5D-01, -3.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 7.598357 2 N s 149 6.278387 6 C s 95 -5.798373 4 C s 64 -5.705013 3 O s 253 -5.619134 10 N s 280 4.970516 11 O s 336 -4.478698 13 C py 65 -3.655928 3 O px 340 -3.211031 13 C py 91 -3.058913 4 C s Vector 273 Occ=0.000000D+00 E= 2.747180D+00 MO Center= -9.9D-01, 9.8D-01, 2.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.642738 4 C s 149 -8.967446 6 C s 172 -5.918986 7 C s 280 -5.895981 11 O s 254 -5.309972 10 N px 307 4.990378 12 O s 334 4.921473 13 C s 118 -4.811294 5 C s 227 4.528521 9 C px 256 -4.055275 10 N pz Vector 274 Occ=0.000000D+00 E= 2.782229D+00 MO Center= -3.1D-01, -1.1D+00, -2.1D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.572074 4 C s 149 -7.528234 6 C s 38 -5.414437 2 N px 10 4.683549 1 O s 64 -4.451911 3 O s 39 4.344124 2 N py 14 3.526500 1 O s 92 3.355725 4 C px 231 3.146834 9 C px 178 -2.962112 7 C py Vector 275 Occ=0.000000D+00 E= 2.822231D+00 MO Center= 1.7D-01, 2.7D-01, 2.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.162454 13 C s 95 -6.511476 4 C s 149 5.711216 6 C s 92 4.554663 4 C px 226 -4.433767 9 C s 39 3.407083 2 N py 93 -3.409378 4 C py 91 -3.379715 4 C s 38 -3.277949 2 N px 10 3.219051 1 O s Vector 276 Occ=0.000000D+00 E= 2.850022D+00 MO Center= -4.8D-02, -4.6D-02, 1.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.860030 10 N s 41 4.746477 2 N s 149 -4.464222 6 C s 334 3.755915 13 C s 95 2.697964 4 C s 226 -2.665881 9 C s 91 -2.242514 4 C s 390 -2.108506 16 H s 14 -2.050404 1 O s 284 -1.922906 11 O s Vector 277 Occ=0.000000D+00 E= 2.866563D+00 MO Center= -6.0D-01, -4.8D-01, -7.4D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.588826 2 N s 257 -6.209188 10 N s 68 -3.831490 3 O s 91 -3.849195 4 C s 95 3.843921 4 C s 149 -3.545753 6 C s 336 -3.324738 13 C py 284 2.806761 11 O s 340 2.514612 13 C py 97 2.450783 4 C py Vector 278 Occ=0.000000D+00 E= 2.929032D+00 MO Center= 1.6D+00, -3.2D-01, 4.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 -3.395842 2 N s 14 3.230604 1 O s 380 -3.221171 15 H s 334 -2.642480 13 C s 257 -2.360533 10 N s 91 2.135389 4 C s 390 -2.132083 16 H s 145 2.121301 6 C s 172 -1.946580 7 C s 120 -1.730583 5 C py Vector 279 Occ=0.000000D+00 E= 2.932694D+00 MO Center= 9.2D-01, -4.8D-01, 4.0D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.626419 10 N s 334 -2.561092 13 C s 41 2.457171 2 N s 95 -2.468683 4 C s 284 -1.973270 11 O s 361 1.715023 14 O s 149 1.571561 6 C s 68 -1.518367 3 O s 335 -1.418540 13 C px 243 -1.272689 9 C d 2 Vector 280 Occ=0.000000D+00 E= 3.008011D+00 MO Center= 9.8D-01, 3.7D-01, 3.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.455932 6 C s 226 -4.093378 9 C s 95 4.058210 4 C s 257 2.929744 10 N s 172 2.487298 7 C s 231 2.121397 9 C px 340 1.886372 13 C py 253 1.873653 10 N s 91 -1.820316 4 C s 334 1.640062 13 C s Vector 281 Occ=0.000000D+00 E= 3.011190D+00 MO Center= 8.0D-01, 4.8D-02, 3.1D-03, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.501963 4 C s 149 -5.210960 6 C s 340 3.982683 13 C py 226 -3.335285 9 C s 334 2.979487 13 C s 41 -2.647023 2 N s 14 2.601372 1 O s 173 -2.564745 7 C px 253 2.042500 10 N s 119 1.968605 5 C px Vector 282 Occ=0.000000D+00 E= 3.031905D+00 MO Center= 8.3D-01, -7.4D-02, 6.4D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.991675 7 C s 334 -4.433703 13 C s 226 -4.178896 9 C s 118 3.750611 5 C s 227 -2.593706 9 C px 92 -2.496978 4 C px 173 -2.415138 7 C px 146 2.349436 6 C px 257 2.222916 10 N s 95 -2.143092 4 C s Vector 283 Occ=0.000000D+00 E= 3.041595D+00 MO Center= 3.5D-01, 1.3D-01, -2.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.812654 13 C s 145 -5.060198 6 C s 91 -5.019247 4 C s 93 -4.161386 4 C py 120 3.074579 5 C py 118 2.387057 5 C s 227 2.234617 9 C px 172 -2.142767 7 C s 336 -2.102106 13 C py 174 -1.966463 7 C py Vector 284 Occ=0.000000D+00 E= 3.124672D+00 MO Center= 1.4D-01, -2.2D-02, 4.9D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.825611 4 C s 149 -2.838437 6 C s 227 1.678388 9 C px 361 1.451921 14 O s 254 -1.174721 10 N px 256 -1.177270 10 N pz 231 1.079349 9 C px 90 -1.041573 4 C pz 336 1.028109 13 C py 284 -1.010801 11 O s Vector 285 Occ=0.000000D+00 E= 3.196979D+00 MO Center= 1.0D+00, -4.0D-01, 1.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.333890 7 C s 334 -3.389921 13 C s 146 2.667437 6 C px 199 -2.527726 8 O s 119 -2.413724 5 C px 340 2.391179 13 C py 91 -2.149929 4 C s 232 -2.065267 9 C py 253 1.999089 10 N s 42 -1.784787 2 N px Vector 286 Occ=0.000000D+00 E= 3.212635D+00 MO Center= 1.4D+00, -6.3D-01, 1.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.746950 6 C s 91 4.519138 4 C s 120 -4.319635 5 C py 118 -4.140115 5 C s 146 -3.919148 6 C px 257 2.503799 10 N s 336 2.374399 13 C py 93 2.263347 4 C py 172 -2.155512 7 C s 104 1.838983 4 C d -2 Vector 287 Occ=0.000000D+00 E= 3.242168D+00 MO Center= 9.8D-01, -2.0D-01, 2.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.866092 4 C s 334 -1.894947 13 C s 118 -1.846757 5 C s 257 1.703455 10 N s 145 1.594791 6 C s 120 -1.405245 5 C py 93 1.382142 4 C py 361 1.316435 14 O s 336 1.289290 13 C py 337 1.265496 13 C pz Vector 288 Occ=0.000000D+00 E= 3.294095D+00 MO Center= 3.3D-01, 1.1D-01, 3.7D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.193789 13 C s 226 -4.972055 9 C s 172 3.786273 7 C s 410 -2.837302 18 H s 228 2.763273 9 C py 149 2.591848 6 C s 336 2.365715 13 C py 95 -2.315398 4 C s 146 2.031402 6 C px 174 -1.984764 7 C py Vector 289 Occ=0.000000D+00 E= 3.355259D+00 MO Center= 5.3D-01, -3.4D-01, 9.8D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.068222 13 C s 410 -2.867240 18 H s 145 -2.490166 6 C s 335 -2.338127 13 C px 172 2.194417 7 C s 226 -2.197308 9 C s 37 -1.254379 2 N s 380 1.235558 15 H s 118 1.026400 5 C s 174 -0.991268 7 C py Vector 290 Occ=0.000000D+00 E= 3.385454D+00 MO Center= 1.1D+00, -4.6D-01, 1.8D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 3.070303 5 C s 410 -2.484703 18 H s 91 -1.976134 4 C s 146 1.846090 6 C px 335 -1.839048 13 C px 226 -1.767205 9 C s 145 -1.735646 6 C s 172 1.573221 7 C s 173 -1.388154 7 C px 120 1.319859 5 C py Vector 291 Occ=0.000000D+00 E= 3.398646D+00 MO Center= 3.9D-01, -4.4D-01, 3.4D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.147167 13 C s 336 4.721746 13 C py 145 -4.242590 6 C s 410 -3.615742 18 H s 174 -3.492393 7 C py 226 -3.427164 9 C s 228 3.404906 9 C py 227 3.218947 9 C px 229 2.854604 9 C pz 337 2.487386 13 C pz Vector 292 Occ=0.000000D+00 E= 3.429428D+00 MO Center= 6.3D-01, -8.9D-02, 1.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.141745 4 C s 226 -2.732508 9 C s 37 -2.503840 2 N s 253 2.249386 10 N s 97 -1.087273 4 C py 185 -1.089093 7 C d -2 340 1.064590 13 C py 332 1.007112 13 C py 131 -0.996585 5 C d -2 89 -0.980334 4 C py Vector 293 Occ=0.000000D+00 E= 3.437850D+00 MO Center= 7.8D-01, -3.1D-01, 1.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 5.135617 13 C s 149 -3.639585 6 C s 95 3.508416 4 C s 226 -3.226625 9 C s 145 -3.075989 6 C s 93 -2.183317 4 C py 91 -2.056323 4 C s 232 1.913690 9 C py 178 -1.687036 7 C py 162 1.465801 6 C d 2 Vector 294 Occ=0.000000D+00 E= 3.459528D+00 MO Center= 8.7D-01, -2.3D-01, 1.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -4.419481 5 C s 91 4.145767 4 C s 92 2.612081 4 C px 119 2.135379 5 C px 390 1.695912 16 H s 146 -1.545296 6 C px 172 -1.551825 7 C s 95 1.534765 4 C s 149 -1.168314 6 C s 174 1.152734 7 C py Vector 295 Occ=0.000000D+00 E= 3.486669D+00 MO Center= 1.2D+00, -8.4D-01, 8.9D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -4.178444 9 C s 118 3.918026 5 C s 145 3.582967 6 C s 93 3.110861 4 C py 334 -2.884237 13 C s 173 -2.789360 7 C px 336 2.640210 13 C py 92 -2.073650 4 C px 380 -2.070839 15 H s 150 1.726443 6 C px Vector 296 Occ=0.000000D+00 E= 3.501403D+00 MO Center= 7.3D-01, -4.2D-01, 1.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.172502 5 C s 92 -3.013571 4 C px 93 2.746282 4 C py 336 2.702974 13 C py 41 1.796199 2 N s 410 -1.695963 18 H s 37 -1.674340 2 N s 39 -1.672043 2 N py 119 -1.562534 5 C px 150 -1.552339 6 C px Vector 297 Occ=0.000000D+00 E= 3.521525D+00 MO Center= 5.1D-01, -3.7D-02, 1.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.575535 4 C s 149 -3.298353 6 C s 91 -3.236323 4 C s 227 2.976453 9 C px 173 2.698678 7 C px 334 2.654684 13 C s 337 2.053086 13 C pz 253 2.017581 10 N s 172 -1.825850 7 C s 231 1.740224 9 C px Vector 298 Occ=0.000000D+00 E= 3.546434D+00 MO Center= 5.2D-01, -3.0D-01, 3.5D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 337 2.395765 13 C pz 118 2.247427 5 C s 199 1.871470 8 O s 334 1.854037 13 C s 145 -1.833804 6 C s 162 1.806378 6 C d 2 131 1.668783 5 C d -2 91 -1.651427 4 C s 226 -1.630448 9 C s 104 1.621831 4 C d -2 Vector 299 Occ=0.000000D+00 E= 3.562750D+00 MO Center= 6.2D-01, -1.2D-01, 1.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.105353 4 C s 118 -5.103594 5 C s 172 -3.906649 7 C s 334 3.434220 13 C s 119 2.794517 5 C px 95 -2.250777 4 C s 146 -2.256102 6 C px 92 2.162560 4 C px 149 2.068393 6 C s 410 -1.843510 18 H s Vector 300 Occ=0.000000D+00 E= 3.593537D+00 MO Center= 9.6D-01, -1.1D-01, 2.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.376820 6 C s 172 -3.681280 7 C s 199 3.025971 8 O s 173 -2.536920 7 C px 226 -2.344539 9 C s 253 2.133333 10 N s 41 1.758716 2 N s 124 -1.710136 5 C py 410 1.695715 18 H s 390 -1.644389 16 H s Vector 301 Occ=0.000000D+00 E= 3.613429D+00 MO Center= 1.0D+00, -9.5D-02, 2.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.505437 6 C s 95 4.403202 4 C s 228 -2.962769 9 C py 41 -2.718031 2 N s 174 2.697511 7 C py 172 -2.539069 7 C s 257 2.313252 10 N s 334 -1.729402 13 C s 203 -1.705208 8 O s 177 1.684540 7 C px Vector 302 Occ=0.000000D+00 E= 3.646573D+00 MO Center= 9.2D-01, -3.8D-02, 2.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.155914 6 C s 149 -4.004552 6 C s 95 3.804688 4 C s 172 -2.956242 7 C s 146 -2.698571 6 C px 174 1.807915 7 C py 178 -1.590081 7 C py 123 1.468946 5 C px 227 -1.472683 9 C px 177 1.451547 7 C px Vector 303 Occ=0.000000D+00 E= 3.684375D+00 MO Center= 8.7D-01, -4.1D-01, 8.8D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.488502 4 C s 118 -2.099526 5 C s 95 -2.084724 4 C s 149 1.937006 6 C s 336 1.692870 13 C py 227 1.383447 9 C px 335 -1.281752 13 C px 172 -1.260825 7 C s 410 -1.121779 18 H s 37 -1.036914 2 N s Vector 304 Occ=0.000000D+00 E= 3.691063D+00 MO Center= 2.9D-01, -9.3D-02, -2.1D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.261719 6 C s 95 -3.974528 4 C s 91 3.621983 4 C s 227 -3.534935 9 C px 253 -3.069134 10 N s 37 -2.464125 2 N s 226 2.451006 9 C s 337 -2.226286 13 C pz 365 -2.168880 14 O s 172 2.105963 7 C s Vector 305 Occ=0.000000D+00 E= 3.694158D+00 MO Center= 1.2D+00, -1.3D-01, 2.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 2.906117 4 C px 226 2.730837 9 C s 145 -2.506703 6 C s 336 -2.360316 13 C py 149 2.055782 6 C s 91 1.825118 4 C s 120 1.707626 5 C py 228 -1.707519 9 C py 95 -1.661215 4 C s 93 -1.554404 4 C py Vector 306 Occ=0.000000D+00 E= 3.720460D+00 MO Center= 8.4D-01, -3.7D-01, 1.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -8.008876 6 C s 118 7.299987 5 C s 226 3.974592 9 C s 149 2.909883 6 C s 120 2.781383 5 C py 95 -2.422277 4 C s 146 2.384824 6 C px 91 -2.091503 4 C s 410 -1.638986 18 H s 257 -1.584556 10 N s Vector 307 Occ=0.000000D+00 E= 3.755437D+00 MO Center= 6.2D-01, -4.4D-01, 1.1D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.308503 5 C s 95 4.954723 4 C s 91 -4.707161 4 C s 149 -4.306291 6 C s 334 2.315077 13 C s 41 -2.238018 2 N s 340 2.151097 13 C py 226 -2.104472 9 C s 172 -1.949220 7 C s 93 -1.820478 4 C py Vector 308 Occ=0.000000D+00 E= 3.761191D+00 MO Center= 7.1D-01, -1.9D-01, 1.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 6.142694 6 C s 118 -3.957117 5 C s 172 -2.761950 7 C s 146 -2.069009 6 C px 41 1.928730 2 N s 120 -1.825370 5 C py 174 1.719143 7 C py 257 1.492099 10 N s 149 -1.250767 6 C s 177 1.117880 7 C px Vector 309 Occ=0.000000D+00 E= 3.767816D+00 MO Center= 1.7D-02, 3.4D-02, -1.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 4.036877 13 C py 93 3.548285 4 C py 91 2.875532 4 C s 172 -2.872523 7 C s 227 2.833968 9 C px 92 -2.413900 4 C px 229 2.114589 9 C pz 228 1.892126 9 C py 120 -1.815298 5 C py 174 -1.797515 7 C py Vector 310 Occ=0.000000D+00 E= 3.786731D+00 MO Center= 2.9D-01, -2.4D-01, -1.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.826600 13 C s 226 -5.130127 9 C s 337 3.924215 13 C pz 410 -3.625894 18 H s 149 -3.595744 6 C s 95 3.240610 4 C s 361 2.697003 14 O s 91 -2.277229 4 C s 333 1.931587 13 C pz 231 1.541233 9 C px Vector 311 Occ=0.000000D+00 E= 3.808043D+00 MO Center= 5.2D-01, 9.2D-03, 2.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.566864 5 C s 172 -6.552525 7 C s 92 -5.675474 4 C px 336 4.954396 13 C py 227 3.864775 9 C px 119 -2.909294 5 C px 145 2.231315 6 C s 93 1.936516 4 C py 229 1.892122 9 C pz 226 -1.815164 9 C s Vector 312 Occ=0.000000D+00 E= 3.830573D+00 MO Center= 6.6D-01, -6.7D-01, -1.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.626956 4 C s 172 2.553614 7 C s 118 -2.420629 5 C s 334 -1.963482 13 C s 174 -1.727414 7 C py 149 -1.602531 6 C s 147 -1.530619 6 C py 410 1.530581 18 H s 120 -1.480411 5 C py 226 -1.408362 9 C s Vector 313 Occ=0.000000D+00 E= 3.833952D+00 MO Center= 3.2D-01, -1.6D-01, 6.2D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.641613 4 C s 334 -2.797048 13 C s 336 2.808205 13 C py 227 2.444033 9 C px 172 -2.378949 7 C s 93 2.147740 4 C py 41 -1.507596 2 N s 410 1.456372 18 H s 118 -1.170400 5 C s 175 1.152186 7 C pz Vector 314 Occ=0.000000D+00 E= 3.856124D+00 MO Center= 7.2D-01, -4.2D-01, 5.8D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -6.968036 9 C s 91 6.705594 4 C s 172 4.344212 7 C s 119 3.204411 5 C px 41 -2.676399 2 N s 227 -2.682122 9 C px 145 -2.536428 6 C s 173 -2.446129 7 C px 92 1.965479 4 C px 147 1.958949 6 C py Vector 315 Occ=0.000000D+00 E= 3.868520D+00 MO Center= 5.6D-01, 4.1D-01, 2.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.077693 7 C s 226 -7.012563 9 C s 145 -6.199857 6 C s 334 5.756342 13 C s 118 4.656248 5 C s 174 -3.808574 7 C py 228 2.959522 9 C py 410 -2.433224 18 H s 91 -2.404666 4 C s 92 -2.411499 4 C px Vector 316 Occ=0.000000D+00 E= 3.919353D+00 MO Center= 1.3D+00, 2.0D-01, 3.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.417685 4 C s 172 2.315919 7 C s 334 -2.110027 13 C s 226 -1.652391 9 C s 227 -1.453565 9 C px 118 -1.370626 5 C s 173 -1.238215 7 C px 149 1.170105 6 C s 95 -1.051174 4 C s 120 -0.995828 5 C py Vector 317 Occ=0.000000D+00 E= 3.931141D+00 MO Center= 8.3D-01, 3.0D-03, 2.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -6.173509 9 C s 145 -6.116128 6 C s 334 6.050563 13 C s 172 5.889536 7 C s 118 5.655755 5 C s 91 -3.447690 4 C s 174 -3.221867 7 C py 228 2.891206 9 C py 146 2.788583 6 C px 390 -2.729745 16 H s Vector 318 Occ=0.000000D+00 E= 3.964635D+00 MO Center= 8.5D-01, 6.4D-01, 4.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.202637 13 C s 95 3.407185 4 C s 149 -2.966613 6 C s 91 -2.025129 4 C s 172 -1.871489 7 C s 173 1.662635 7 C px 231 1.643332 9 C px 199 -1.563812 8 O s 118 1.547183 5 C s 150 1.390027 6 C px Vector 319 Occ=0.000000D+00 E= 3.981800D+00 MO Center= 2.3D-01, -4.9D-01, -5.0D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.187025 6 C s 95 3.139333 4 C s 334 2.292507 13 C s 172 2.207020 7 C s 91 -1.768431 4 C s 335 1.749452 13 C px 145 -1.732171 6 C s 108 1.491405 4 C d 2 226 -1.228459 9 C s 118 1.181357 5 C s Vector 320 Occ=0.000000D+00 E= 4.012541D+00 MO Center= -3.1D-01, -5.3D-01, -2.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.277430 6 C s 95 3.185053 4 C s 226 -1.934943 9 C s 227 1.857391 9 C px 336 1.862664 13 C py 334 1.847707 13 C s 91 1.589465 4 C s 173 1.523346 7 C px 41 -1.497379 2 N s 253 1.341121 10 N s Vector 321 Occ=0.000000D+00 E= 4.013846D+00 MO Center= 1.2D-01, 4.4D-01, 2.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -3.719658 9 C s 172 3.697901 7 C s 95 3.461970 4 C s 149 -3.420657 6 C s 118 2.795075 5 C s 91 -2.153097 4 C s 119 -2.067361 5 C px 145 -2.054888 6 C s 227 -1.849313 9 C px 232 1.843321 9 C py Vector 322 Occ=0.000000D+00 E= 4.035544D+00 MO Center= 2.3D-01, -2.5D-01, -2.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.068754 4 C s 149 -4.066975 6 C s 226 3.755901 9 C s 334 -3.364276 13 C s 162 3.092089 6 C d 2 232 2.868969 9 C py 91 2.352433 4 C s 380 2.362022 15 H s 135 2.260314 5 C d 2 145 2.163408 6 C s Vector 323 Occ=0.000000D+00 E= 4.082865D+00 MO Center= -5.7D-01, 2.9D-01, -9.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.467848 13 C s 227 2.614225 9 C px 91 2.357390 4 C s 226 -2.050707 9 C s 253 1.817920 10 N s 149 1.748555 6 C s 229 1.736876 9 C pz 95 -1.643123 4 C s 119 1.480840 5 C px 172 -1.464608 7 C s Vector 324 Occ=0.000000D+00 E= 4.086959D+00 MO Center= 6.3D-01, 2.2D-01, 2.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -3.490551 13 C s 118 3.188132 5 C s 227 -2.935581 9 C px 173 -2.845473 7 C px 147 2.572755 6 C py 95 -2.522338 4 C s 149 2.523325 6 C s 203 2.091822 8 O s 239 1.909046 9 C d -2 340 -1.779249 13 C py Vector 325 Occ=0.000000D+00 E= 4.102555D+00 MO Center= 1.6D+00, -3.7D-01, 2.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 2.567329 6 C s 226 2.133927 9 C s 118 -1.852053 5 C s 172 -1.764605 7 C s 173 1.407512 7 C px 147 -1.208260 6 C py 390 -1.165141 16 H s 380 -1.102393 15 H s 149 -1.074075 6 C s 257 0.979796 10 N s Vector 326 Occ=0.000000D+00 E= 4.112184D+00 MO Center= 1.5D+00, -4.5D-01, 1.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 2.657473 7 C s 145 -2.395302 6 C s 41 1.639411 2 N s 118 1.637532 5 C s 92 -1.600314 4 C px 334 -1.581102 13 C s 380 1.552188 15 H s 93 1.223447 4 C py 116 1.090979 5 C py 91 -1.082429 4 C s Vector 327 Occ=0.000000D+00 E= 4.126570D+00 MO Center= 2.8D-01, 2.1D-01, -8.3D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.895499 6 C s 95 -5.357610 4 C s 334 3.744152 13 C s 227 1.908036 9 C px 340 -1.902388 13 C py 178 1.789386 7 C py 231 -1.748199 9 C px 93 -1.649294 4 C py 390 1.656949 16 H s 177 -1.631095 7 C px Vector 328 Occ=0.000000D+00 E= 4.155548D+00 MO Center= 1.6D+00, -1.5D+00, 3.9D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.325207 6 C s 95 -2.105638 4 C s 334 1.204959 13 C s 253 -1.107101 10 N s 177 -1.101280 7 C px 227 -1.005759 9 C px 93 -0.892858 4 C py 385 -0.878582 15 H pz 97 -0.863760 4 C py 145 0.838698 6 C s Vector 329 Occ=0.000000D+00 E= 4.168375D+00 MO Center= 8.0D-01, -4.9D-01, 8.7D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.364240 6 C s 95 -2.345530 4 C s 257 -2.265028 10 N s 173 -1.819786 7 C px 227 -1.777909 9 C px 253 -1.712912 10 N s 118 -1.653193 5 C s 226 1.626842 9 C s 177 -1.601497 7 C px 91 1.548906 4 C s Vector 330 Occ=0.000000D+00 E= 4.203802D+00 MO Center= 1.2D+00, 4.5D-01, 4.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 -3.813832 7 C s 91 3.614553 4 C s 226 2.964271 9 C s 334 -2.789547 13 C s 95 -2.713060 4 C s 228 -2.593095 9 C py 257 2.520472 10 N s 37 -2.441188 2 N s 149 2.336745 6 C s 118 -1.903972 5 C s Vector 331 Occ=0.000000D+00 E= 4.243036D+00 MO Center= -2.9D-01, 2.5D-01, -4.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.933460 4 C s 118 -3.194936 5 C s 334 -3.084816 13 C s 149 2.634333 6 C s 95 -2.437265 4 C s 253 2.366705 10 N s 228 -1.930696 9 C py 37 -1.681344 2 N s 145 1.659719 6 C s 172 1.601811 7 C s Vector 332 Occ=0.000000D+00 E= 4.278227D+00 MO Center= 4.0D-01, -1.3D-01, 9.5D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.000926 6 C s 91 2.329828 4 C s 334 -2.174930 13 C s 335 -1.984645 13 C px 41 -1.791127 2 N s 172 -1.573508 7 C s 337 -1.504780 13 C pz 93 1.466439 4 C py 37 1.322470 2 N s 174 1.317866 7 C py Vector 333 Occ=0.000000D+00 E= 4.299702D+00 MO Center= 4.7D-01, 3.9D-01, -8.5D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.035877 7 C s 226 -6.345565 9 C s 91 -3.041206 4 C s 380 2.406187 15 H s 334 2.346418 13 C s 335 2.286720 13 C px 41 2.259057 2 N s 145 -2.082931 6 C s 199 -1.934412 8 O s 253 1.718520 10 N s Vector 334 Occ=0.000000D+00 E= 4.354594D+00 MO Center= 1.2D+00, 7.3D-01, 5.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.386067 6 C s 95 4.213401 4 C s 145 -3.459465 6 C s 150 2.075518 6 C px 178 -2.040552 7 C py 118 1.992733 5 C s 401 -1.978484 17 H s 203 1.924632 8 O s 231 1.786576 9 C px 162 -1.721949 6 C d 2 Vector 335 Occ=0.000000D+00 E= 4.365061D+00 MO Center= 1.8D-01, -6.0D-01, -1.6D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.304700 6 C s 118 -6.598375 5 C s 172 -5.801173 7 C s 334 -5.574012 13 C s 226 5.231854 9 C s 91 4.415398 4 C s 174 2.830331 7 C py 146 -2.579954 6 C px 228 -2.541063 9 C py 120 -2.461150 5 C py Vector 336 Occ=0.000000D+00 E= 4.392282D+00 MO Center= 6.1D-01, 3.1D-01, 2.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.461680 6 C s 95 4.551571 4 C s 149 -4.192194 6 C s 118 -3.616519 5 C s 390 -3.027097 16 H s 162 2.779806 6 C d 2 91 2.274636 4 C s 185 -2.062748 7 C d -2 120 -1.960160 5 C py 93 1.901198 4 C py Vector 337 Occ=0.000000D+00 E= 4.418515D+00 MO Center= -7.5D-01, 6.8D-01, -9.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.546315 6 C s 95 5.344986 4 C s 118 -4.561877 5 C s 226 4.484419 9 C s 91 2.748579 4 C s 173 2.475165 7 C px 172 -2.273370 7 C s 334 -2.182580 13 C s 177 1.941414 7 C px 421 -1.908282 19 H s Vector 338 Occ=0.000000D+00 E= 4.428431D+00 MO Center= 8.4D-01, -7.2D-01, -1.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.312304 7 C s 118 4.501988 5 C s 119 -3.724207 5 C px 92 -3.282406 4 C px 145 -3.124957 6 C s 147 -2.813140 6 C py 91 -2.704240 4 C s 336 2.203986 13 C py 226 -2.123240 9 C s 93 1.701654 4 C py Vector 339 Occ=0.000000D+00 E= 4.452602D+00 MO Center= 9.6D-01, -1.3D-01, -8.7D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.296139 4 C s 173 -5.206144 7 C px 226 -4.724512 9 C s 147 4.663816 6 C py 119 3.682104 5 C px 145 3.212652 6 C s 174 2.987271 7 C py 227 -2.888302 9 C px 118 -2.256619 5 C s 92 2.190160 4 C px Vector 340 Occ=0.000000D+00 E= 4.500917D+00 MO Center= -8.9D-01, -9.8D-02, 2.7D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 7.717433 13 C py 91 6.792331 4 C s 93 4.817538 4 C py 95 -3.992180 4 C s 227 3.666223 9 C px 149 3.355424 6 C s 335 -3.234620 13 C px 120 -2.325453 5 C py 172 -2.268898 7 C s 92 -2.169033 4 C px Vector 341 Occ=0.000000D+00 E= 4.537830D+00 MO Center= 9.5D-01, 2.3D-01, 3.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.691297 5 C s 145 -4.654694 6 C s 173 -4.469070 7 C px 226 -4.082939 9 C s 147 4.060475 6 C py 172 3.681170 7 C s 227 -3.574495 9 C px 119 2.742576 5 C px 120 2.671539 5 C py 174 2.349409 7 C py Vector 342 Occ=0.000000D+00 E= 4.625033D+00 MO Center= -5.5D-02, -2.2D-01, 1.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 2.964804 4 C px 336 -2.481158 13 C py 119 2.388321 5 C px 173 -2.398875 7 C px 177 -1.824221 7 C px 227 -1.782122 9 C px 258 -1.782537 10 N px 93 -1.726588 4 C py 147 1.588067 6 C py 311 1.578939 12 O s Vector 343 Occ=0.000000D+00 E= 4.657537D+00 MO Center= -1.6D-01, 6.8D-02, 1.7D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.488489 13 C s 145 -2.635547 6 C s 119 2.350893 5 C px 95 -2.218303 4 C s 284 2.190456 11 O s 149 2.139311 6 C s 185 -1.982593 7 C d -2 14 -1.891463 1 O s 227 1.788354 9 C px 93 -1.742011 4 C py Vector 344 Occ=0.000000D+00 E= 4.697767D+00 MO Center= -4.0D-02, -3.6D-01, -3.4D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.439473 6 C s 149 -2.044943 6 C s 95 2.034310 4 C s 336 1.913515 13 C py 231 1.895360 9 C px 390 -1.870488 16 H s 14 1.551878 1 O s 42 -1.545042 2 N px 150 1.408587 6 C px 334 -1.401595 13 C s Vector 345 Occ=0.000000D+00 E= 4.761885D+00 MO Center= 7.3D-01, -8.5D-01, 1.1D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.798902 5 C s 95 5.036673 4 C s 149 -4.994366 6 C s 145 -4.263281 6 C s 91 -4.204377 4 C s 380 -3.726826 15 H s 131 -2.517131 5 C d -2 174 -2.252203 7 C py 178 -2.077410 7 C py 162 -1.944069 6 C d 2 Vector 346 Occ=0.000000D+00 E= 4.898916D+00 MO Center= 3.5D-01, 6.1D-01, 4.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 5.975765 9 C s 253 -3.924281 10 N s 145 -3.073104 6 C s 91 2.350349 4 C s 150 -2.242295 6 C px 334 -2.194713 13 C s 390 2.105182 16 H s 149 1.964377 6 C s 257 -1.972468 10 N s 95 -1.866853 4 C s Vector 347 Occ=0.000000D+00 E= 4.901217D+00 MO Center= -5.4D-01, -8.7D-01, -2.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.803018 4 C s 37 -3.651178 2 N s 95 -3.368811 4 C s 149 3.024975 6 C s 226 -2.942990 9 C s 253 2.756097 10 N s 89 -1.485713 4 C py 334 -1.487822 13 C s 39 -1.413566 2 N py 172 1.242142 7 C s Vector 348 Occ=0.000000D+00 E= 5.029363D+00 MO Center= -4.6D-01, 7.2D-01, 2.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.122242 9 C s 334 -2.258177 13 C s 91 1.793245 4 C s 145 1.441736 6 C s 253 -1.386905 10 N s 149 1.082373 6 C s 337 -1.009667 13 C pz 118 -0.984050 5 C s 120 -0.968763 5 C py 124 -0.902544 5 C py Vector 349 Occ=0.000000D+00 E= 5.039046D+00 MO Center= -6.5D-01, -1.5D+00, -4.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.702047 4 C s 149 -1.642854 6 C s 226 -1.031011 9 C s 172 0.878738 7 C s 48 0.856035 2 N d 1 53 -0.825773 2 N d 1 37 -0.732114 2 N s 91 0.609981 4 C s 178 -0.593942 7 C py 231 0.578381 9 C px Vector 350 Occ=0.000000D+00 E= 5.053267D+00 MO Center= 6.6D-01, -3.5D-01, 2.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.117619 6 C s 334 -3.949198 13 C s 91 2.124193 4 C s 174 2.132968 7 C py 149 1.805857 6 C s 228 -1.659082 9 C py 226 1.554177 9 C s 172 -1.368603 7 C s 257 1.340929 10 N s 150 1.302809 6 C px Vector 351 Occ=0.000000D+00 E= 5.068384D+00 MO Center= -6.7D-01, -2.9D-01, -5.8D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.009522 9 C s 95 1.957691 4 C s 149 -1.908180 6 C s 172 -1.904968 7 C s 253 -0.831843 10 N s 227 0.777927 9 C px 334 0.756525 13 C s 37 0.742633 2 N s 92 0.712811 4 C px 91 -0.707243 4 C s Vector 352 Occ=0.000000D+00 E= 5.073289D+00 MO Center= -3.9D-01, 9.0D-02, 1.1D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.698609 7 C s 226 -1.252606 9 C s 145 -1.032315 6 C s 410 0.994650 18 H s 227 -0.877083 9 C px 334 -0.852740 13 C s 411 0.730597 18 H s 124 0.699305 5 C py 232 0.649667 9 C py 173 -0.631052 7 C px Vector 353 Occ=0.000000D+00 E= 5.189374D+00 MO Center= 1.1D+00, 1.6D+00, 9.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.650627 4 C s 149 -2.439211 6 C s 340 1.182406 13 C py 198 1.105912 8 O pz 179 -1.092668 7 C pz 311 -0.928707 12 O s 177 0.904529 7 C px 233 0.893323 9 C pz 194 -0.886064 8 O pz 202 -0.842679 8 O pz Vector 354 Occ=0.000000D+00 E= 5.206310D+00 MO Center= 5.4D-01, -1.3D+00, -1.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.179150 5 C s 226 -1.591675 9 C s 14 1.500195 1 O s 145 -1.417686 6 C s 124 -1.321397 5 C py 336 1.295945 13 C py 334 -1.151216 13 C s 332 1.089937 13 C py 68 -1.080307 3 O s 172 1.046194 7 C s Vector 355 Occ=0.000000D+00 E= 5.219835D+00 MO Center= -1.5D-01, -5.1D-01, 1.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.602201 6 C s 95 2.492871 4 C s 231 1.232118 9 C px 233 1.053191 9 C pz 9 0.973137 1 O pz 179 -0.822598 7 C pz 5 -0.793496 1 O pz 178 -0.786874 7 C py 306 -0.630794 12 O pz 13 -0.611137 1 O pz Vector 356 Occ=0.000000D+00 E= 5.223832D+00 MO Center= 1.9D-01, -9.2D-02, 2.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 1.358859 12 O s 336 -1.227047 13 C py 95 -1.214995 4 C s 149 1.085114 6 C s 226 1.077177 9 C s 341 -1.062401 13 C pz 259 -1.052190 10 N py 143 0.983514 6 C py 92 0.967933 4 C px 91 -0.938757 4 C s Vector 357 Occ=0.000000D+00 E= 5.228803D+00 MO Center= -3.4D-01, 1.2D-01, 2.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.744077 4 C s 149 -2.693282 6 C s 226 -1.408738 9 C s 336 1.125733 13 C py 91 1.056974 4 C s 92 -0.976367 4 C px 178 -0.960371 7 C py 37 -0.871562 2 N s 9 -0.830597 1 O pz 253 0.817993 10 N s Vector 358 Occ=0.000000D+00 E= 5.239365D+00 MO Center= -8.9D-01, -1.1D+00, -3.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.851502 4 C s 149 -2.719966 6 C s 68 1.648855 3 O s 226 -1.423537 9 C s 42 1.395497 2 N px 91 1.400012 4 C s 336 1.259763 13 C py 232 1.150793 9 C py 177 1.097051 7 C px 124 1.048141 5 C py Vector 359 Occ=0.000000D+00 E= 5.247643D+00 MO Center= -1.5D+00, -9.0D-01, -4.5D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.264665 4 C s 149 -4.273068 6 C s 178 -1.777108 7 C py 68 1.547733 3 O s 232 1.452127 9 C py 118 -1.366985 5 C s 177 1.325741 7 C px 41 -1.292729 2 N s 231 1.296239 9 C px 284 1.283405 11 O s Vector 360 Occ=0.000000D+00 E= 5.262451D+00 MO Center= -1.2D+00, 1.1D+00, 1.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.159885 3 O s 42 1.775107 2 N px 14 -1.289613 1 O s 336 1.051600 13 C py 258 0.970278 10 N px 311 -0.953324 12 O s 41 -0.910262 2 N s 279 0.890793 11 O pz 123 0.865953 5 C px 96 -0.834428 4 C px Vector 361 Occ=0.000000D+00 E= 5.267946D+00 MO Center= -1.6D-01, 1.8D+00, 8.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 2.914753 12 O s 149 -1.892387 6 C s 259 -1.871887 10 N py 260 -1.768616 10 N pz 95 1.745724 4 C s 226 -1.706643 9 C s 253 1.635129 10 N s 284 -1.527313 11 O s 91 1.315642 4 C s 227 1.302163 9 C px Vector 362 Occ=0.000000D+00 E= 5.284357D+00 MO Center= 3.4D-01, -2.1D+00, -3.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.280147 6 C s 95 4.928629 4 C s 14 -3.472247 1 O s 43 -3.018140 2 N py 68 2.363107 3 O s 123 2.009601 5 C px 177 1.838106 7 C px 232 1.832584 9 C py 42 1.816970 2 N px 97 1.794061 4 C py Vector 363 Occ=0.000000D+00 E= 5.317370D+00 MO Center= -7.7D-01, -1.4D+00, -5.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.524020 6 C s 95 -3.148978 4 C s 41 -2.990935 2 N s 68 1.904529 3 O s 37 1.642701 2 N s 104 -1.600378 4 C d -2 380 -1.550414 15 H s 177 -1.369642 7 C px 226 1.362598 9 C s 42 1.280002 2 N px Vector 364 Occ=0.000000D+00 E= 5.337541D+00 MO Center= -4.3D-01, 6.8D-01, 2.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 2.471977 11 O s 258 1.808845 10 N px 257 -1.786206 10 N s 118 1.777108 5 C s 226 -1.678767 9 C s 91 -1.493988 4 C s 93 -1.317405 4 C py 145 -1.275772 6 C s 336 -1.262099 13 C py 340 1.219188 13 C py Vector 365 Occ=0.000000D+00 E= 5.343595D+00 MO Center= -6.9D-01, 7.5D-01, 1.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.757147 4 C s 284 4.257648 11 O s 149 -3.858446 6 C s 257 -3.487803 10 N s 340 3.359764 13 C py 258 2.973483 10 N px 91 2.310110 4 C s 177 2.102239 7 C px 226 2.087660 9 C s 172 -2.063307 7 C s Vector 366 Occ=0.000000D+00 E= 5.390007D+00 MO Center= 1.2D-01, -3.4D-01, 4.8D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.996150 10 N s 143 1.946370 6 C py 115 1.797132 5 C px 149 -1.603876 6 C s 169 -1.596198 7 C px 41 -1.579379 2 N s 223 -1.581532 9 C px 88 1.571574 4 C px 95 1.455927 4 C s 173 -1.237955 7 C px Vector 367 Occ=0.000000D+00 E= 5.411555D+00 MO Center= -8.6D-01, 2.3D-01, -1.4D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -2.740139 3 O s 41 2.576551 2 N s 336 -2.133068 13 C py 340 2.129857 13 C py 42 -2.070608 2 N px 91 -1.553055 4 C s 339 1.440310 13 C px 358 -1.258341 14 O px 93 -1.228249 4 C py 412 1.161652 18 H s Vector 368 Occ=0.000000D+00 E= 5.651968D+00 MO Center= -6.1D-01, 6.0D-01, 2.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.057099 13 C s 95 2.886173 4 C s 257 -2.417729 10 N s 149 -2.374102 6 C s 41 -2.357199 2 N s 228 1.987696 9 C py 232 1.727417 9 C py 93 -1.699585 4 C py 255 1.590785 10 N py 50 -1.350243 2 N d -2 Vector 369 Occ=0.000000D+00 E= 5.674710D+00 MO Center= -7.7D-01, 5.2D-01, -1.5D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.408452 10 N s 149 -1.924047 6 C s 311 -1.907404 12 O s 172 -1.735879 7 C s 231 1.701538 9 C px 173 1.524395 7 C px 95 1.506360 4 C s 227 1.463986 9 C px 54 -1.331228 2 N d 2 266 -1.315635 10 N d -2 Vector 370 Occ=0.000000D+00 E= 5.691092D+00 MO Center= -6.0D-01, -3.9D-01, -1.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.190754 2 N s 93 2.095879 4 C py 39 1.860766 2 N py 172 1.750025 7 C s 255 1.523350 10 N py 50 1.509737 2 N d -2 97 1.481938 4 C py 257 -1.396889 10 N s 95 1.372163 4 C s 149 -1.351792 6 C s Vector 371 Occ=0.000000D+00 E= 5.726114D+00 MO Center= -8.5D-01, 1.3D-01, -1.1D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.727381 9 C s 118 -1.857534 5 C s 334 -1.588893 13 C s 257 -1.559965 10 N s 41 1.533597 2 N s 91 1.515361 4 C s 361 -1.498580 14 O s 341 1.434959 13 C pz 365 1.397802 14 O s 360 -1.375669 14 O pz Vector 372 Occ=0.000000D+00 E= 5.749533D+00 MO Center= -4.6D-01, -9.1D-01, -1.9D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.345320 13 C s 54 2.177071 2 N d 2 108 1.815635 4 C d 2 14 -1.775162 1 O s 311 -1.760289 12 O s 257 1.687841 10 N s 104 1.530811 4 C d -2 226 1.373562 9 C s 68 1.314795 3 O s 335 1.288420 13 C px Vector 373 Occ=0.000000D+00 E= 5.837871D+00 MO Center= 1.6D+00, 1.4D+00, 9.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.170016 4 C s 149 -3.873162 6 C s 199 -3.721085 8 O s 257 -3.045223 10 N s 232 2.598797 9 C py 178 -2.001596 7 C py 334 -1.856462 13 C s 172 1.815378 7 C s 91 1.777909 4 C s 174 1.685901 7 C py Vector 374 Occ=0.000000D+00 E= 6.193788D+00 MO Center= -8.4D-01, -1.3D-02, -1.2D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.023162 4 C s 95 -3.053223 4 C s 149 2.702016 6 C s 336 2.462966 13 C py 37 -1.893800 2 N s 420 -1.610067 19 H s 257 1.491517 10 N s 253 -1.378743 10 N s 340 -1.366837 13 C py 359 1.366024 14 O py Vector 375 Occ=0.000000D+00 E= 6.213814D+00 MO Center= -7.2D-01, 1.0D+00, -1.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.273358 9 C s 253 -2.530772 10 N s 334 -2.532374 13 C s 336 -2.465493 13 C py 41 2.430417 2 N s 95 -2.342968 4 C s 257 2.206142 10 N s 280 2.039188 11 O s 149 1.992570 6 C s 227 -1.906031 9 C px Vector 376 Occ=0.000000D+00 E= 6.246161D+00 MO Center= -8.4D-01, -8.9D-01, -3.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.982832 4 C s 37 2.887928 2 N s 149 -2.840854 6 C s 41 -2.476439 2 N s 91 -2.319423 4 C s 253 -2.177758 10 N s 64 -1.904150 3 O s 226 1.913544 9 C s 10 -1.822154 1 O s 257 1.638027 10 N s Vector 377 Occ=0.000000D+00 E= 6.348312D+00 MO Center= 2.0D+00, 1.5D+00, 1.1D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.712085 6 C s 95 2.511821 4 C s 196 -1.969735 8 O px 185 -1.846864 7 C d -2 162 1.626100 6 C d 2 390 -1.528447 16 H s 227 -1.293825 9 C px 172 1.267044 7 C s 177 1.265357 7 C px 170 -1.147142 7 C py Vector 378 Occ=0.000000D+00 E= 6.504473D+00 MO Center= -7.5D-01, 1.9D+00, 6.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 3.207232 12 O s 280 -2.613653 11 O s 311 -2.467656 12 O s 227 2.041913 9 C px 284 1.836480 11 O s 334 1.684868 13 C s 172 -1.619552 7 C s 254 -1.569813 10 N px 258 1.492592 10 N px 250 -1.480081 10 N px Vector 379 Occ=0.000000D+00 E= 6.519166D+00 MO Center= -9.5D-01, -2.2D+00, -6.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -3.118842 3 O s 334 3.041110 13 C s 10 2.914569 1 O s 118 -2.198087 5 C s 38 -2.050245 2 N px 92 2.043408 4 C px 14 -1.958597 1 O s 68 1.930283 3 O s 34 -1.838954 2 N px 93 -1.558724 4 C py Vector 380 Occ=0.000000D+00 E= 6.930934D+00 MO Center= -3.8D-01, -3.4D+00, -7.9D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.863441 1 O d 1 20 -0.435072 1 O d 0 26 -0.424505 1 O d 1 41 -0.393675 2 N s 73 0.359840 3 O d -1 19 -0.321749 1 O d -1 91 0.279172 4 C s 337 0.256235 13 C pz 365 0.228509 14 O s 18 0.222332 1 O d -2 Vector 381 Occ=0.000000D+00 E= 6.942926D+00 MO Center= -2.8D-01, 2.9D+00, 1.3D+00, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 0.854569 13 C s 318 -0.705072 12 O d 1 257 -0.656215 10 N s 319 -0.606065 12 O d 2 149 0.556751 6 C s 228 0.536210 9 C py 254 -0.420543 10 N px 95 -0.416063 4 C s 316 -0.406227 12 O d -1 323 0.348193 12 O d 1 Vector 382 Occ=0.000000D+00 E= 6.961395D+00 MO Center= -1.7D+00, -2.5D+00, -9.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.566308 6 C s 95 -1.240021 4 C s 73 -0.997431 3 O d -1 231 -0.679784 9 C px 92 0.674685 4 C px 336 -0.666748 13 C py 226 0.616886 9 C s 178 0.582159 7 C py 257 -0.575108 10 N s 118 -0.552170 5 C s Vector 383 Occ=0.000000D+00 E= 6.994768D+00 MO Center= -1.4D+00, 2.1D+00, 1.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 -0.811755 13 C py 149 0.799467 6 C s 95 -0.712297 4 C s 336 -0.637076 13 C py 290 0.627459 11 O d 0 289 0.530850 11 O d -1 365 -0.519734 14 O s 421 0.496224 19 H s 118 -0.484882 5 C s 97 0.474659 4 C py Vector 384 Occ=0.000000D+00 E= 7.021646D+00 MO Center= -9.4D-01, -1.8D+00, -5.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.433195 13 C s 41 -1.241956 2 N s 93 -0.942620 4 C py 118 -0.930354 5 C s 257 -0.820930 10 N s 226 0.672655 9 C s 380 0.635716 15 H s 232 0.590236 9 C py 336 -0.573291 13 C py 74 -0.556671 3 O d 0 Vector 385 Occ=0.000000D+00 E= 7.026600D+00 MO Center= 9.7D-02, 1.7D+00, 1.0D+00, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.770358 7 C s 257 1.234460 10 N s 227 -1.185017 9 C px 280 1.042573 11 O s 336 -0.993401 13 C py 229 -0.917510 9 C pz 254 0.915399 10 N px 228 -0.828519 9 C py 173 -0.689196 7 C px 226 -0.688219 9 C s Vector 386 Occ=0.000000D+00 E= 7.041473D+00 MO Center= 1.8D+00, 1.6D+00, 1.2D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 210 0.788898 8 O d 1 208 0.577091 8 O d -1 226 -0.526051 9 C s 215 -0.492354 8 O d 1 311 0.456747 12 O s 211 0.412465 8 O d 2 118 -0.373763 5 C s 213 -0.355281 8 O d -1 172 0.351713 7 C s 38 -0.347703 2 N px Vector 387 Occ=0.000000D+00 E= 7.054952D+00 MO Center= -9.0D-01, -2.2D+00, -7.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.392860 5 C s 172 1.564344 7 C s 227 -1.540913 9 C px 145 -1.454873 6 C s 10 -1.329556 1 O s 38 1.252120 2 N px 64 1.228679 3 O s 91 -1.233089 4 C s 334 -1.174524 13 C s 336 -1.121391 13 C py Vector 388 Occ=0.000000D+00 E= 7.085775D+00 MO Center= -1.3D+00, 1.8D+00, 5.8D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 2.993785 13 C py 226 -2.031237 9 C s 93 1.877134 4 C py 91 1.291841 4 C s 172 1.262745 7 C s 92 -1.244462 4 C px 307 -1.125917 12 O s 118 1.039661 5 C s 335 -0.959642 13 C px 284 -0.938007 11 O s Vector 389 Occ=0.000000D+00 E= 7.105870D+00 MO Center= 1.6D+00, 1.9D+00, 1.2D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 0.790448 5 C s 149 0.733509 6 C s 95 -0.705460 4 C s 209 -0.683312 8 O d 0 208 -0.563626 8 O d -1 334 -0.532441 13 C s 172 0.509849 7 C s 92 -0.468880 4 C px 93 0.463014 4 C py 214 0.463174 8 O d 0 Vector 390 Occ=0.000000D+00 E= 7.118907D+00 MO Center= -8.8D-01, -2.1D+00, -5.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.722620 1 O d -1 336 -0.643632 13 C py 75 0.597672 3 O d 1 226 0.587739 9 C s 24 -0.509194 1 O d -1 337 -0.501794 13 C pz 91 -0.487654 4 C s 93 -0.477615 4 C py 334 0.436235 13 C s 80 -0.427423 3 O d 1 Vector 391 Occ=0.000000D+00 E= 7.122327D+00 MO Center= -9.8D-01, 1.5D+00, 3.6D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.287131 4 C s 149 -1.261125 6 C s 172 -1.007658 7 C s 226 0.806790 9 C s 118 -0.634585 5 C s 227 0.565860 9 C px 291 0.539182 11 O d 1 178 -0.497681 7 C py 231 0.496777 9 C px 232 0.498761 9 C py Vector 392 Occ=0.000000D+00 E= 7.154391D+00 MO Center= -8.4D-01, 5.8D-01, 1.7D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -1.032928 9 C s 172 0.940762 7 C s 317 0.608091 12 O d 0 227 -0.599824 9 C px 173 -0.510460 7 C px 75 -0.437229 3 O d 1 336 0.439068 13 C py 290 -0.432710 11 O d 0 322 -0.425206 12 O d 0 334 -0.412764 13 C s Vector 393 Occ=0.000000D+00 E= 7.159991D+00 MO Center= -1.0D+00, -1.1D+00, -5.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.166123 5 C s 92 -1.004018 4 C px 95 -0.866140 4 C s 149 0.777306 6 C s 334 -0.749650 13 C s 119 -0.724435 5 C px 93 0.657222 4 C py 227 0.654145 9 C px 75 -0.630909 3 O d 1 232 -0.613453 9 C py Vector 394 Occ=0.000000D+00 E= 7.176289D+00 MO Center= -1.0D+00, 7.0D-01, -9.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.459420 13 C s 92 1.798878 4 C px 172 -1.658153 7 C s 118 -1.625885 5 C s 149 -1.515513 6 C s 95 1.429923 4 C s 227 1.398748 9 C px 337 0.951623 13 C pz 119 0.912427 5 C px 93 -0.866526 4 C py Vector 395 Occ=0.000000D+00 E= 7.236923D+00 MO Center= -1.0D+00, 3.1D-01, -2.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 0.816429 9 C px 256 -0.570162 10 N pz 38 0.564397 2 N px 39 -0.566266 2 N py 254 -0.555347 10 N px 255 -0.532907 10 N py 307 0.509557 12 O s 92 -0.495221 4 C px 72 -0.491039 3 O d -2 10 -0.431357 1 O s Vector 396 Occ=0.000000D+00 E= 7.257215D+00 MO Center= -1.0D+00, -4.0D-01, -2.6D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.167077 5 C s 172 1.119742 7 C s 145 -1.013531 6 C s 91 -0.761360 4 C s 68 -0.709375 3 O s 95 -0.636926 4 C s 226 -0.634089 9 C s 149 0.623676 6 C s 284 -0.618009 11 O s 72 0.596996 3 O d -2 Vector 397 Occ=0.000000D+00 E= 7.290787D+00 MO Center= -1.9D-02, -9.7D-02, -7.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.570021 7 C s 226 -2.145543 9 C s 336 1.752392 13 C py 199 -1.525157 8 O s 145 -1.474095 6 C s 118 1.329658 5 C s 228 1.159581 9 C py 203 -1.099113 8 O s 257 1.088334 10 N s 95 -1.058031 4 C s Vector 398 Occ=0.000000D+00 E= 7.311203D+00 MO Center= 1.1D+00, 1.0D+00, 5.2D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.401170 7 C s 199 -3.027318 8 O s 145 -2.457748 6 C s 149 1.787739 6 C s 201 1.564693 8 O py 203 -1.405435 8 O s 95 -1.307301 4 C s 400 1.201362 17 H s 178 1.169780 7 C py 336 -0.997235 13 C py Vector 399 Occ=0.000000D+00 E= 7.340022D+00 MO Center= -4.2D-01, 1.6D+00, -1.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.293903 9 C s 172 -1.743290 7 C s 365 -1.534289 14 O s 257 -1.494223 10 N s 199 1.434710 8 O s 361 -1.406452 14 O s 255 1.300293 10 N py 254 -1.131178 10 N px 228 1.013872 9 C py 420 0.932158 19 H s Vector 400 Occ=0.000000D+00 E= 7.376505D+00 MO Center= -9.5D-01, -6.8D-01, -7.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.747882 4 C s 41 -2.148868 2 N s 95 1.957667 4 C s 149 -1.833391 6 C s 253 -1.723031 10 N s 37 -1.705164 2 N s 39 -1.520893 2 N py 92 -1.251000 4 C px 172 -1.162834 7 C s 336 1.145202 13 C py Vector 401 Occ=0.000000D+00 E= 7.390436D+00 MO Center= -9.5D-01, 1.8D-01, -1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -2.142583 9 C s 91 2.014163 4 C s 361 -1.935090 14 O s 334 1.811323 13 C s 336 1.719278 13 C py 365 -1.652493 14 O s 257 1.563464 10 N s 149 1.230442 6 C s 364 -1.056100 14 O pz 92 -1.037714 4 C px Vector 402 Occ=0.000000D+00 E= 7.413842D+00 MO Center= -1.2D+00, 5.1D-01, -9.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 2.693836 10 N s 226 -2.576041 9 C s 257 2.488490 10 N s 91 2.359961 4 C s 284 -2.206339 11 O s 336 2.121265 13 C py 41 -1.989725 2 N s 227 1.600252 9 C px 68 1.524507 3 O s 149 -1.448937 6 C s Vector 403 Occ=0.000000D+00 E= 7.442739D+00 MO Center= 5.7D-01, 2.2D+00, 1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -2.981848 12 O s 253 2.802301 10 N s 307 -2.053746 12 O s 255 1.377066 10 N py 258 1.346729 10 N px 284 1.282274 11 O s 260 1.136651 10 N pz 309 1.082545 12 O py 310 1.006668 12 O pz 334 -0.986630 13 C s Vector 404 Occ=0.000000D+00 E= 7.461620D+00 MO Center= -7.4D-01, -2.9D+00, -7.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 5.411450 2 N s 10 -2.340136 1 O s 14 -2.139346 1 O s 149 1.973125 6 C s 95 -1.873281 4 C s 91 -1.748212 4 C s 64 -1.563558 3 O s 12 -1.509662 1 O py 119 -1.160373 5 C px 340 -1.132081 13 C py Vector 405 Occ=0.000000D+00 E= 7.484268D+00 MO Center= -1.4D+00, -2.3D-01, -4.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.835019 1 O s 68 -2.815594 3 O s 284 2.322404 11 O s 38 -2.156238 2 N px 92 2.119215 4 C px 42 -1.971868 2 N px 311 -1.881248 12 O s 280 1.852578 11 O s 254 1.823637 10 N px 64 -1.788887 3 O s Vector 406 Occ=0.000000D+00 E= 7.497585D+00 MO Center= -9.6D-02, 9.4D-01, 5.5D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 2.992125 12 O s 172 -2.610690 7 C s 68 -2.529159 3 O s 334 2.513460 13 C s 118 -2.446496 5 C s 284 -2.269752 11 O s 254 -2.107798 10 N px 14 1.948374 1 O s 92 1.954633 4 C px 307 1.876116 12 O s Vector 407 Occ=0.000000D+00 E= 7.510644D+00 MO Center= -4.3D-02, 9.4D-01, 3.9D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 3.760412 10 N s 14 2.756103 1 O s 95 2.437100 4 C s 68 -2.357226 3 O s 149 -2.111192 6 C s 38 -1.986985 2 N px 42 -1.979979 2 N px 92 1.943160 4 C px 280 -1.756935 11 O s 172 -1.744496 7 C s Vector 408 Occ=0.000000D+00 E= 7.650695D+00 MO Center= 2.0D+00, 1.9D+00, 1.2D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.440155 4 C s 145 2.376346 6 C s 174 2.345760 7 C py 200 2.354880 8 O px 149 -2.294140 6 C s 400 -2.280174 17 H s 334 -1.826201 13 C s 203 -1.678499 8 O s 253 1.586588 10 N s 177 1.528839 7 C px Vector 409 Occ=0.000000D+00 E= 7.713911D+00 MO Center= -8.1D-01, 4.2D-01, -1.7D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 2.236210 14 O s 420 2.136069 19 H s 334 -1.771008 13 C s 363 -1.559848 14 O py 232 1.193451 9 C py 340 -1.192744 13 C py 362 1.082515 14 O px 149 -1.030099 6 C s 231 0.990166 9 C px 364 0.984615 14 O pz Vector 410 Occ=0.000000D+00 E= 2.397835D+01 MO Center= 1.0D+00, -4.4D-01, 1.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.886934 4 C s 149 -1.554883 6 C s 137 1.086518 6 C s 110 1.077037 5 C s 334 -1.065865 13 C s 136 -0.995925 6 C s 109 -0.986148 5 C s 83 0.957362 4 C s 164 0.882903 7 C s 82 -0.876582 4 C s Vector 411 Occ=0.000000D+00 E= 2.421135D+01 MO Center= -1.2D-01, -1.8D-01, -1.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.927669 13 C s 326 1.643312 13 C s 325 -1.490606 13 C s 95 1.030688 4 C s 149 -1.030082 6 C s 83 -1.003472 4 C s 93 -0.952705 4 C py 82 0.911138 4 C s 218 -0.884996 9 C s 217 0.803427 9 C s Vector 412 Occ=0.000000D+00 E= 2.428814D+01 MO Center= 9.9D-01, 2.0D-01, 3.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 164 1.632354 7 C s 163 -1.472572 7 C s 83 -0.939174 4 C s 218 0.931414 9 C s 82 0.849147 4 C s 168 -0.853280 7 C s 217 -0.841336 9 C s 95 0.830128 4 C s 257 -0.768818 10 N s 110 -0.704309 5 C s Vector 413 Occ=0.000000D+00 E= 2.430568D+01 MO Center= 8.0D-01, 2.7D-01, 3.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 1.389542 9 C s 217 -1.256942 9 C s 164 -1.136654 7 C s 163 1.026416 7 C s 137 0.978458 6 C s 83 -0.920351 4 C s 136 -0.886436 6 C s 82 0.832013 4 C s 227 0.659176 9 C px 222 -0.604725 9 C s Vector 414 Occ=0.000000D+00 E= 2.433829D+01 MO Center= 1.3D+00, -1.1D+00, 3.7D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 1.698570 5 C s 109 -1.535581 5 C s 137 -1.131739 6 C s 136 1.023964 6 C s 83 -0.827896 4 C s 149 0.809392 6 C s 82 0.749040 4 C s 114 -0.744792 5 C s 95 -0.684091 4 C s 120 0.623013 5 C py Vector 415 Occ=0.000000D+00 E= 2.453700D+01 MO Center= 3.3D-01, -2.1D-01, -3.3D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 326 1.423400 13 C s 325 -1.273478 13 C s 149 1.170293 6 C s 95 -1.115058 4 C s 137 -0.953072 6 C s 118 -0.919800 5 C s 218 0.879115 9 C s 83 0.857278 4 C s 136 0.853502 6 C s 330 -0.809515 13 C s Vector 416 Occ=0.000000D+00 E= 3.583562D+01 MO Center= -6.6D-01, 3.8D-01, 1.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 245 -1.811218 10 N s 244 1.691586 10 N s 29 -1.423050 2 N s 28 1.329221 2 N s 149 0.906896 6 C s 95 -0.807457 4 C s 257 -0.802248 10 N s 227 -0.654338 9 C px 226 0.541723 9 C s 228 0.528899 9 C py Vector 417 Occ=0.000000D+00 E= 3.585481D+01 MO Center= -6.8D-01, -7.2D-01, -1.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 -1.812178 2 N s 28 1.691725 2 N s 245 1.424238 10 N s 244 -1.329405 10 N s 41 -0.910567 2 N s 118 0.739649 5 C s 93 -0.730415 4 C py 257 0.705293 10 N s 228 -0.632698 9 C py 227 0.563510 9 C px Vector 418 Occ=0.000000D+00 E= 5.024054D+01 MO Center= -1.0D+00, 5.6D-01, 7.5D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.685439 10 N s 272 1.347109 11 O s 41 1.299107 2 N s 271 -1.290246 11 O s 299 1.192602 12 O s 298 -1.142287 12 O s 56 1.060655 3 O s 55 -1.015930 3 O s 2 0.903380 1 O s 1 -0.865361 1 O s Vector 419 Occ=0.000000D+00 E= 5.025494D+01 MO Center= -8.3D-01, -9.1D-01, -1.7D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.563338 2 N s 2 1.350153 1 O s 1 -1.292881 1 O s 56 1.278352 3 O s 257 -1.277451 10 N s 55 -1.224022 3 O s 299 -1.059111 12 O s 298 1.014073 12 O s 272 -0.879426 11 O s 271 0.842017 11 O s Vector 420 Occ=0.000000D+00 E= 5.027112D+01 MO Center= 1.7D+00, 1.7D+00, 1.1D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 -2.189613 8 O s 190 2.092687 8 O s 199 -1.019186 8 O s 174 0.752734 7 C py 145 0.737764 6 C s 173 0.724483 7 C px 118 -0.710088 5 C s 272 -0.678324 11 O s 271 0.649208 11 O s 334 -0.595957 13 C s Vector 421 Occ=0.000000D+00 E= 5.033817D+01 MO Center= -7.7D-01, 4.6D-01, -1.6D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 353 -2.245397 14 O s 352 2.146352 14 O s 361 -0.954718 14 O s 334 0.464770 13 C s 337 -0.433101 13 C pz 272 -0.430458 11 O s 271 0.411321 11 O s 357 0.395890 14 O s 145 0.361253 6 C s 191 -0.358388 8 O s Vector 422 Occ=0.000000D+00 E= 5.036068D+01 MO Center= -9.2D-01, 3.8D-01, 1.6D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 299 -1.276343 12 O s 272 1.218665 11 O s 298 1.219012 12 O s 271 -1.163896 11 O s 56 -1.130607 3 O s 55 1.079842 3 O s 2 0.983215 1 O s 1 -0.939142 1 O s 311 0.612391 12 O s 280 0.540945 11 O s Vector 423 Occ=0.000000D+00 E= 5.036718D+01 MO Center= -7.8D-01, -6.8D-01, -1.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 -1.319309 1 O s 1 1.259990 1 O s 56 1.218953 3 O s 55 -1.164046 3 O s 299 -1.121933 12 O s 298 1.071381 12 O s 272 0.897520 11 O s 271 -0.857055 11 O s 334 -0.834558 13 C s 10 -0.555641 1 O s center of mass -------------- x = -0.04064766 y = 0.02102821 z = -0.00004809 moments of inertia (a.u.) ------------------ 3491.177892989222 -189.825046492625 -442.060107256542 -189.825046492625 1801.922405386109 -877.345446788348 -442.060107256542 -877.345446788348 4104.138000666802 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -52.000000 -52.000000 103.000000 1 1 0 0 2.063879 0.782321 0.782321 0.499238 1 0 1 0 0.250753 -0.727252 -0.727252 1.705258 1 0 0 1 0.618535 0.216127 0.216127 0.186282 2 2 0 0 -62.480780 -357.329785 -357.329785 652.178789 2 1 1 0 -1.757337 -45.769267 -45.769267 89.781198 2 1 0 1 -0.322090 -118.058896 -118.058896 235.795702 2 0 2 0 -94.866660 -780.448412 -780.448412 1466.030165 2 0 1 1 -11.335075 -225.144302 -225.144302 438.953530 2 0 0 2 -67.824148 -187.169149 -187.169149 306.514150 Line search: step= 1.00 grad=-3.2D-06 hess= 9.7D-07 energy= -791.767193 mode=accept new step= 1.00 predicted energy= -791.767193 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 -------- 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 -0.14533758 -3.59275125 -0.77486526 2 N 7.0000 -0.71835834 -2.49399729 -0.71516995 3 O 8.0000 -1.92704090 -2.37194601 -0.93048464 4 C 6.0000 0.01885095 -1.34717041 -0.37568242 5 C 6.0000 1.34536028 -1.47157624 -0.05338053 6 C 6.0000 2.07750229 -0.39536162 0.42793562 7 C 6.0000 1.43737375 0.82026246 0.70979767 8 O 8.0000 2.16235899 1.81733471 1.26632114 9 C 6.0000 0.08897597 0.98392974 0.41383390 10 N 7.0000 -0.61819310 2.15066910 0.70969290 11 O 8.0000 -1.74330533 2.27946904 0.18330446 12 O 8.0000 -0.15376769 3.01176791 1.45893193 13 C 6.0000 -0.67175708 -0.02987303 -0.39406210 14 O 8.0000 -0.82510600 0.40473612 -1.75826146 15 H 1.0000 1.80075942 -2.44814945 -0.15254419 16 H 1.0000 3.13363771 -0.50021650 0.65045023 17 H 1.0000 3.05487324 1.48025930 1.37271678 18 H 1.0000 -1.67313847 -0.13802429 0.02829592 19 H 1.0000 -1.41633539 1.16166217 -1.69222544 Atomic Mass ----------- O 15.994910 N 14.003070 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 929.0302508160 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.4992378849 1.7052576811 0.1862819098 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 27 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 27 5s4p2d O 6-311++G(2d,2p) 11 27 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 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: 428 number of shells: 184 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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: 911 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 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.11908E-06 Largest S eigenvalue : 8.75065E-06 !! The overlap matrix has 5 vectors deemed linearly dependent with eigenvalues: 1.12D-06 1.80D-06 2.34D-06 7.52D-06 8.75D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Time after variat. SCF: 1844.3 Time prior to 1st pass: 1844.4 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62248746 Stack Space remaining (MW): 62.26 62256420 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -791.7671928810 -1.72D+03 2.75D-06 2.73D-07 1852.0 d= 0,ls=0.0,diis 2 -791.7671927441 1.37D-07 2.04D-06 1.74D-06 1859.8 Total DFT energy = -791.767192744076 One electron energy = -2944.627663309298 Coulomb energy = 1323.019025873801 Exchange-Corr. energy = -99.188806124574 Nuclear repulsion energy = 929.030250815995 Numeric. integr. density = 104.000003570342 Total iterative time = 15.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.913834D+01 MO Center= 2.2D+00, 1.8D+00, 1.3D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.551690 8 O s 191 0.469513 8 O s Vector 2 Occ=2.000000D+00 E=-1.907824D+01 MO Center= -1.7D+00, 2.3D+00, 1.8D-01, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.551622 11 O s 272 0.469538 11 O s Vector 3 Occ=2.000000D+00 E=-1.907739D+01 MO Center= -1.5D-01, 3.0D+00, 1.5D+00, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.551618 12 O s 299 0.469535 12 O s 257 -0.030130 10 N s Vector 4 Occ=2.000000D+00 E=-1.907664D+01 MO Center= -1.9D+00, -2.4D+00, -9.3D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.551671 3 O s 56 0.469582 3 O s 41 -0.026253 2 N s Vector 5 Occ=2.000000D+00 E=-1.907288D+01 MO Center= -1.5D-01, -3.6D+00, -7.7D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.551674 1 O s 2 0.469580 1 O s 41 -0.026518 2 N s Vector 6 Occ=2.000000D+00 E=-1.906418D+01 MO Center= -8.3D-01, 4.0D-01, -1.8D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 0.551693 14 O s 353 0.469535 14 O s Vector 7 Occ=2.000000D+00 E=-1.446664D+01 MO Center= -6.2D-01, 2.2D+00, 7.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 0.557912 10 N s 245 0.465538 10 N s Vector 8 Occ=2.000000D+00 E=-1.446260D+01 MO Center= -7.2D-01, -2.5D+00, -7.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.557911 2 N s 29 0.465540 2 N s Vector 9 Occ=2.000000D+00 E=-1.019186D+01 MO Center= 1.4D+00, 8.2D-01, 7.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.563376 7 C s 164 0.463075 7 C s 95 -0.029064 4 C s Vector 10 Occ=2.000000D+00 E=-1.015559D+01 MO Center= -6.7D-01, -3.0D-02, -3.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 0.563479 13 C s 326 0.462997 13 C s Vector 11 Occ=2.000000D+00 E=-1.012912D+01 MO Center= 8.9D-02, 9.8D-01, 4.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 0.563283 9 C s 218 0.463045 9 C s Vector 12 Occ=2.000000D+00 E=-1.012410D+01 MO Center= 5.1D-02, -1.4D+00, -3.7D-01, r^2= 7.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 0.556307 4 C s 83 0.457371 4 C s 109 0.088190 5 C s 110 0.072636 5 C s Vector 13 Occ=2.000000D+00 E=-1.012181D+01 MO Center= 1.3D+00, -1.5D+00, -6.1D-02, r^2= 7.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 0.556223 5 C s 110 0.457335 5 C s 82 -0.088331 4 C s 83 -0.072521 4 C s Vector 14 Occ=2.000000D+00 E=-1.010279D+01 MO Center= 2.1D+00, -4.0D-01, 4.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 0.563170 6 C s 137 0.463035 6 C s 95 -0.028315 4 C s 149 0.028031 6 C s Vector 15 Occ=2.000000D+00 E=-1.106251D+00 MO Center= -7.5D-01, 2.4D+00, 7.7D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.402367 10 N s 303 0.265486 12 O s 276 0.252100 11 O s 257 0.218176 10 N s 307 0.203552 12 O s 280 0.190225 11 O s 253 0.163082 10 N s 245 -0.144001 10 N s 311 -0.109074 12 O s 299 -0.094684 12 O s Vector 16 Occ=2.000000D+00 E=-1.103365D+00 MO Center= -8.8D-01, -2.7D+00, -7.7D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.403221 2 N s 60 0.266544 3 O s 6 0.253921 1 O s 41 0.213426 2 N s 64 0.199912 3 O s 10 0.194535 1 O s 37 0.155621 2 N s 29 -0.144197 2 N s 14 -0.101866 1 O s 68 -0.099045 3 O s Vector 17 Occ=2.000000D+00 E=-1.002067D+00 MO Center= 2.1D+00, 1.6D+00, 1.2D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 0.502462 8 O s 199 0.422177 8 O s 191 -0.176462 8 O s 168 0.173853 7 C s 190 -0.109654 8 O s 399 0.088587 17 H s 173 -0.086215 7 C px 226 -0.081417 9 C s 174 -0.078561 7 C py 197 -0.078009 8 O py Vector 18 Occ=2.000000D+00 E=-9.275357D-01 MO Center= -8.2D-01, 1.5D+00, 7.8D-03, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 303 -0.290182 12 O s 276 0.274646 11 O s 357 0.266151 14 O s 307 -0.249043 12 O s 280 0.240318 11 O s 361 0.225027 14 O s 250 -0.114061 10 N px 330 0.110525 13 C s 299 0.101691 12 O s 252 -0.098989 10 N pz Vector 19 Occ=2.000000D+00 E=-9.214890D-01 MO Center= -8.8D-01, -2.2D+00, -6.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.339780 1 O s 60 -0.330308 3 O s 10 0.296767 1 O s 64 -0.287931 3 O s 34 0.160432 2 N px 276 0.126843 11 O s 303 -0.121773 12 O s 2 -0.119282 1 O s 56 0.115778 3 O s 280 0.112337 11 O s Vector 20 Occ=2.000000D+00 E=-9.121761D-01 MO Center= -8.8D-01, 7.3D-01, -8.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 357 0.414792 14 O s 361 0.352734 14 O s 276 -0.199611 11 O s 280 -0.174222 11 O s 303 0.165499 12 O s 307 0.146414 12 O s 353 -0.145903 14 O s 330 0.138868 13 C s 60 -0.104009 3 O s 64 -0.091327 3 O s Vector 21 Occ=2.000000D+00 E=-7.693942D-01 MO Center= 5.4D-01, -2.9D-01, 4.3D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.216967 4 C s 114 0.211016 5 C s 95 0.207038 4 C s 222 0.197170 9 C s 141 0.175641 6 C s 149 -0.165778 6 C s 168 0.165455 7 C s 41 -0.163115 2 N s 91 0.150841 4 C s 226 0.146148 9 C s Vector 22 Occ=2.000000D+00 E=-7.180044D-01 MO Center= -1.3D-02, 1.5D-01, 1.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 222 0.265722 9 C s 257 -0.247725 10 N s 87 -0.215788 4 C s 41 0.174077 2 N s 114 -0.152971 5 C s 253 0.143927 10 N s 226 0.141493 9 C s 276 -0.126999 11 O s 280 -0.127018 11 O s 251 -0.124643 10 N py Vector 23 Occ=2.000000D+00 E=-6.786558D-01 MO Center= 6.8D-01, -4.9D-01, 9.2D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.280801 6 C s 87 -0.157913 4 C s 145 0.158543 6 C s 168 0.149984 7 C s 41 0.147914 2 N s 37 -0.136048 2 N s 114 0.131701 5 C s 33 -0.116440 2 N s 60 0.113420 3 O s 64 0.111323 3 O s Vector 24 Occ=2.000000D+00 E=-5.919391D-01 MO Center= 4.4D-01, 4.0D-01, 2.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 0.239029 5 C s 168 -0.208359 7 C s 249 0.197717 10 N s 253 0.190845 10 N s 330 -0.179306 13 C s 118 0.154563 5 C s 280 -0.142968 11 O s 276 -0.139854 11 O s 307 -0.134324 12 O s 303 -0.128308 12 O s Vector 25 Occ=2.000000D+00 E=-5.869934D-01 MO Center= 7.5D-02, -3.9D-01, -1.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.266849 13 C s 168 -0.199014 7 C s 33 -0.193261 2 N s 37 -0.194111 2 N s 334 0.157417 13 C s 10 0.147230 1 O s 172 -0.145576 7 C s 6 0.140502 1 O s 64 0.126232 3 O s 89 0.126414 4 C py Vector 26 Occ=2.000000D+00 E=-5.300302D-01 MO Center= 1.2D+00, -7.3D-02, 3.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.227352 6 C s 145 0.207485 6 C s 95 0.193323 4 C s 149 -0.193346 6 C s 114 -0.181192 5 C s 118 -0.151531 5 C s 196 0.141517 8 O px 33 0.122434 2 N s 170 -0.120666 7 C py 64 -0.116059 3 O s Vector 27 Occ=2.000000D+00 E=-4.701483D-01 MO Center= 6.4D-01, 7.1D-01, 3.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 0.188725 8 O px 222 0.166322 9 C s 226 0.157898 9 C s 249 -0.143103 10 N s 253 -0.142942 10 N s 280 0.134458 11 O s 307 0.132690 12 O s 10 -0.130486 1 O s 200 0.128930 8 O px 169 -0.127149 7 C px Vector 28 Occ=2.000000D+00 E=-4.568064D-01 MO Center= 2.9D-01, 7.1D-01, 4.1D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.200922 12 O s 303 0.169900 12 O s 249 -0.165031 10 N s 280 0.152473 11 O s 253 -0.142747 10 N s 276 0.128954 11 O s 334 0.119595 13 C s 196 -0.118874 8 O px 87 -0.117670 4 C s 91 -0.117413 4 C s Vector 29 Occ=2.000000D+00 E=-4.347646D-01 MO Center= -6.5D-01, -1.4D+00, -4.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.344976 6 C s 95 0.337028 4 C s 64 -0.236432 3 O s 10 -0.213044 1 O s 60 -0.199631 3 O s 6 -0.177138 1 O s 33 0.174132 2 N s 37 0.156645 2 N s 61 0.144556 3 O px 35 -0.130567 2 N py Vector 30 Occ=2.000000D+00 E=-4.143246D-01 MO Center= -3.1D-01, -8.1D-03, -1.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.126756 2 N pz 250 -0.121945 10 N px 340 0.112861 13 C py 252 0.109738 10 N pz 10 -0.108904 1 O s 280 -0.108086 11 O s 35 -0.102853 2 N py 333 0.099243 13 C pz 359 0.095571 14 O py 276 -0.093150 11 O s Vector 31 Occ=2.000000D+00 E=-4.039786D-01 MO Center= 4.4D-02, 7.3D-01, 4.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 0.203401 10 N pz 95 -0.162219 4 C s 307 -0.162577 12 O s 303 -0.132869 12 O s 149 0.131015 6 C s 169 -0.130023 7 C px 248 0.129109 10 N pz 305 -0.123162 12 O py 10 0.118750 1 O s 256 0.114105 10 N pz Vector 32 Occ=2.000000D+00 E=-4.025129D-01 MO Center= -5.8D-01, -1.2D-01, 5.9D-03, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.214390 2 N pz 251 0.160764 10 N py 252 -0.148404 10 N pz 32 0.135800 2 N pz 40 0.130687 2 N pz 306 -0.114973 12 O pz 63 0.114385 3 O pz 9 0.106488 1 O pz 247 0.102227 10 N py 256 -0.101145 10 N pz Vector 33 Occ=2.000000D+00 E=-3.939268D-01 MO Center= -3.3D-01, -1.6D-01, -8.2D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.181123 11 O s 250 0.165765 10 N px 95 0.145320 4 C s 149 -0.143394 6 C s 276 0.138850 11 O s 87 0.134379 4 C s 34 -0.116231 2 N px 380 -0.113470 15 H s 64 -0.111297 3 O s 332 -0.110208 13 C py Vector 34 Occ=2.000000D+00 E=-3.833895D-01 MO Center= -6.9D-01, -3.3D-01, -2.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.259204 6 C s 95 0.253074 4 C s 10 -0.190180 1 O s 280 0.172305 11 O s 307 -0.163709 12 O s 64 0.153321 3 O s 6 -0.143761 1 O s 231 0.134543 9 C px 8 0.132563 1 O py 61 -0.126730 3 O px Vector 35 Occ=2.000000D+00 E=-3.777179D-01 MO Center= -7.6D-01, 3.8D-01, -3.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.182633 12 O s 36 0.164113 2 N pz 359 -0.136633 14 O py 358 0.130823 14 O px 361 0.130301 14 O s 306 0.128956 12 O pz 251 -0.125961 10 N py 303 0.126082 12 O s 420 -0.123340 19 H s 333 -0.116955 13 C pz Vector 36 Occ=2.000000D+00 E=-3.659188D-01 MO Center= 3.1D-01, -1.2D+00, -1.4D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.200329 3 O s 149 0.195061 6 C s 95 -0.189031 4 C s 34 0.168524 2 N px 61 -0.167203 3 O px 199 0.155927 8 O s 116 0.146870 5 C py 60 0.137258 3 O s 197 0.137560 8 O py 380 -0.133942 15 H s Vector 37 Occ=2.000000D+00 E=-3.392470D-01 MO Center= 8.8D-01, -7.3D-06, 5.5D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 142 0.204199 6 C px 390 0.183055 16 H s 331 0.177061 13 C px 138 0.141233 6 C px 389 0.125823 16 H s 327 0.116386 13 C px 146 0.103289 6 C px 41 0.098389 2 N s 170 0.098285 7 C py 410 -0.097830 18 H s Vector 38 Occ=2.000000D+00 E=-3.250488D-01 MO Center= 1.0D+00, 6.5D-01, 4.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.195906 8 O pz 202 0.169225 8 O pz 95 -0.144172 4 C s 149 0.143633 6 C s 171 0.134476 7 C pz 194 0.130433 8 O pz 332 -0.122404 13 C py 197 -0.117099 8 O py 231 -0.099497 9 C px 116 -0.095988 5 C py Vector 39 Occ=2.000000D+00 E=-3.134199D-01 MO Center= 8.7D-01, 7.2D-01, 4.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.308213 4 C s 149 -0.307297 6 C s 198 -0.216160 8 O pz 202 -0.188871 8 O pz 332 -0.145752 13 C py 194 -0.144308 8 O pz 171 -0.135049 7 C pz 233 0.128540 9 C pz 196 0.124016 8 O px 231 0.102159 9 C px Vector 40 Occ=2.000000D+00 E=-2.937082D-01 MO Center= 1.3D+00, 2.7D-01, 3.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 197 0.234375 8 O py 201 0.181398 8 O py 193 0.158561 8 O py 199 0.157170 8 O s 115 -0.149904 5 C px 88 0.115932 4 C px 143 0.114769 6 C py 111 -0.104842 5 C px 142 0.105340 6 C px 390 0.104689 16 H s Vector 41 Occ=2.000000D+00 E=-2.683507D-01 MO Center= 8.7D-01, 1.9D-01, -7.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.207492 6 C s 95 0.205847 4 C s 360 0.175762 14 O pz 197 -0.158814 8 O py 364 0.147642 14 O pz 170 0.138883 7 C py 199 -0.139265 8 O s 116 0.133090 5 C py 361 -0.132678 14 O s 201 -0.127888 8 O py Vector 42 Occ=2.000000D+00 E=-2.398657D-01 MO Center= -2.2D-01, -2.6D-03, -6.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.214926 4 C s 361 -0.210901 14 O s 149 -0.198585 6 C s 359 0.163099 14 O py 360 0.152472 14 O pz 357 -0.139304 14 O s 363 0.133608 14 O py 364 0.131536 14 O pz 420 0.127973 19 H s 355 0.112320 14 O py Vector 43 Occ=2.000000D+00 E=-2.152037D-01 MO Center= 1.0D+00, -5.0D-01, 5.8D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.211511 5 C pz 144 0.174498 6 C pz 198 -0.161782 8 O pz 121 0.154016 5 C pz 202 -0.148841 8 O pz 113 0.132435 5 C pz 148 0.132268 6 C pz 90 0.121832 4 C pz 360 0.111650 14 O pz 149 -0.110859 6 C s Vector 44 Occ=2.000000D+00 E=-1.845426D-01 MO Center= -8.7D-01, 1.8D+00, 3.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 0.375870 10 N s 278 0.259082 11 O py 282 0.244735 11 O py 274 0.177984 11 O py 305 0.168552 12 O py 284 -0.156501 11 O s 304 -0.152780 12 O px 232 -0.150221 9 C py 308 -0.148329 12 O px 309 0.144699 12 O py Vector 45 Occ=2.000000D+00 E=-1.815306D-01 MO Center= -9.0D-01, -2.0D+00, -6.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.319147 2 N s 62 -0.224466 3 O py 66 -0.213962 3 O py 7 -0.167127 1 O px 8 -0.167868 1 O py 11 -0.166892 1 O px 58 -0.154259 3 O py 12 -0.140989 1 O py 9 -0.130645 1 O pz 13 -0.120676 1 O pz Vector 46 Occ=2.000000D+00 E=-1.771261D-01 MO Center= -9.4D-01, 1.3D+00, 3.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.285993 4 C s 149 -0.272923 6 C s 279 -0.213231 11 O pz 306 0.206112 12 O pz 283 -0.198278 11 O pz 310 0.182976 12 O pz 9 -0.153631 1 O pz 275 -0.143574 11 O pz 13 -0.140633 1 O pz 302 0.138525 12 O pz Vector 47 Occ=2.000000D+00 E=-1.761241D-01 MO Center= -9.7D-01, -1.6D+00, -5.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.253590 3 O pz 67 0.230728 3 O pz 9 -0.228030 1 O pz 13 -0.208980 1 O pz 59 0.170782 3 O pz 5 -0.153090 1 O pz 279 0.145067 11 O pz 257 0.143053 10 N s 283 0.137420 11 O pz 41 -0.125931 2 N s Vector 48 Occ=2.000000D+00 E=-1.628203D-01 MO Center= -8.8D-01, -1.3D-01, -9.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 0.239535 14 O px 362 0.222442 14 O px 359 0.189228 14 O py 363 0.183130 14 O py 354 0.161949 14 O px 62 0.151458 3 O py 66 0.135655 3 O py 355 0.127756 14 O py 63 -0.110796 3 O pz 58 0.102091 3 O py Vector 49 Occ=2.000000D+00 E=-1.568678D-01 MO Center= -7.9D-01, 1.4D+00, 5.3D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 0.273771 12 O px 308 0.248352 12 O px 278 0.215539 11 O py 282 0.210598 11 O py 300 0.186732 12 O px 62 -0.166320 3 O py 66 -0.156707 3 O py 274 0.145604 11 O py 309 -0.135815 12 O py 305 -0.128306 12 O py Vector 50 Occ=2.000000D+00 E=-1.519312D-01 MO Center= -7.7D-01, -1.5D+00, -5.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.308733 6 C s 95 0.290160 4 C s 7 -0.261024 1 O px 62 0.243671 3 O py 11 -0.241687 1 O px 66 0.231569 3 O py 3 -0.178361 1 O px 58 0.165497 3 O py 304 0.142823 12 O px 308 0.133474 12 O px Vector 51 Occ=2.000000D+00 E=-1.368237D-01 MO Center= 4.6D-01, 3.7D-01, 2.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 0.205664 9 C pz 198 -0.159863 8 O pz 202 -0.154891 8 O pz 171 0.152368 7 C pz 90 -0.149126 4 C pz 229 0.140152 9 C pz 175 0.133663 7 C pz 221 0.129528 9 C pz 94 -0.119323 4 C pz 117 -0.119640 5 C pz Vector 52 Occ=2.000000D+00 E=-7.858549D-02 MO Center= 3.8D-01, -3.2D-01, 4.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 148 -0.212085 6 C pz 94 0.205726 4 C pz 90 0.201996 4 C pz 144 -0.202293 6 C pz 225 0.162982 9 C pz 229 0.153951 9 C pz 95 0.130328 4 C s 140 -0.129405 6 C pz 152 -0.129097 6 C pz 86 0.128029 4 C pz Vector 53 Occ=0.000000D+00 E= 4.653350D-02 MO Center= 4.2D-02, -1.7D-01, 1.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.262553 5 C pz 175 -0.209301 7 C pz 40 -0.201603 2 N pz 121 0.198647 5 C pz 341 0.183775 13 C pz 36 -0.180148 2 N pz 98 -0.172658 4 C pz 117 0.170068 5 C pz 171 -0.170080 7 C pz 260 0.168620 10 N pz Vector 54 Occ=0.000000D+00 E= 8.069991D-02 MO Center= 4.3D+00, 4.4D-01, 1.3D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 3.956758 16 H s 150 -3.408991 6 C px 95 -3.036897 4 C s 231 -1.635373 9 C px 402 1.307500 17 H s 149 1.160452 6 C s 96 -1.085730 4 C px 176 -0.963953 7 C s 230 -0.929441 9 C s 257 -0.929209 10 N s Vector 55 Occ=0.000000D+00 E= 9.073653D-02 MO Center= -2.7D-01, -1.2D-01, -1.0D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.286992 6 C s 95 -1.039533 4 C s 340 -0.735050 13 C py 422 0.474693 19 H s 412 -0.466275 18 H s 152 0.441798 6 C pz 233 -0.438284 9 C pz 392 -0.438463 16 H s 177 -0.422448 7 C px 178 0.301535 7 C py Vector 56 Occ=0.000000D+00 E= 1.101039D-01 MO Center= 3.6D+00, -1.4D+00, 6.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 4.009423 15 H s 392 3.546386 16 H s 124 3.093026 5 C py 402 -2.493849 17 H s 150 -2.439034 6 C px 149 -2.403901 6 C s 177 2.276470 7 C px 122 -1.615437 5 C s 340 1.511715 13 C py 178 1.320630 7 C py Vector 57 Occ=0.000000D+00 E= 1.259008D-01 MO Center= -1.6D+00, 6.8D-01, -6.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 3.979863 18 H s 95 -3.460664 4 C s 392 -2.972189 16 H s 339 2.941937 13 C px 149 2.538692 6 C s 422 2.056039 19 H s 340 -2.037198 13 C py 150 1.972814 6 C px 338 -1.972053 13 C s 382 1.497496 15 H s Vector 58 Occ=0.000000D+00 E= 1.385838D-01 MO Center= 1.3D+00, -4.3D-01, -2.3D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 6.448433 16 H s 382 -5.659612 15 H s 124 -4.166007 5 C py 150 -3.919371 6 C px 149 -3.032579 6 C s 123 2.382406 5 C px 422 2.189210 19 H s 402 -1.944506 17 H s 340 -1.927785 13 C py 412 -1.800680 18 H s Vector 59 Occ=0.000000D+00 E= 1.453313D-01 MO Center= 3.3D-01, -7.8D-01, 6.3D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 5.461802 15 H s 412 -5.086407 18 H s 392 -4.747865 16 H s 339 -3.932077 13 C px 124 3.627790 5 C py 150 3.206766 6 C px 341 2.127037 13 C pz 123 -2.096690 5 C px 402 2.032729 17 H s 177 -2.010859 7 C px Vector 60 Occ=0.000000D+00 E= 1.671592D-01 MO Center= 9.4D-02, 5.9D-01, 6.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.044016 10 N s 231 5.893170 9 C px 150 5.038290 6 C px 392 -4.022340 16 H s 412 3.456491 18 H s 149 -3.335281 6 C s 177 -3.131712 7 C px 338 -3.137385 13 C s 41 2.972330 2 N s 402 2.732273 17 H s Vector 61 Occ=0.000000D+00 E= 1.711222D-01 MO Center= 8.2D-01, -4.4D-01, -4.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.101492 2 N s 97 2.314089 4 C py 95 -1.548046 4 C s 98 -1.474279 4 C pz 177 -1.333380 7 C px 125 1.307164 5 C pz 96 1.274194 4 C px 382 1.203032 15 H s 341 1.177702 13 C pz 402 1.113536 17 H s Vector 62 Occ=0.000000D+00 E= 1.751030D-01 MO Center= 9.9D-01, -1.5D-01, -5.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.122714 2 N s 97 2.983366 4 C py 340 -2.840959 13 C py 232 2.774931 9 C py 95 -1.804435 4 C s 422 1.451961 19 H s 14 -1.411103 1 O s 42 1.402230 2 N px 177 -1.348274 7 C px 341 1.320913 13 C pz Vector 63 Occ=0.000000D+00 E= 1.799984D-01 MO Center= 6.7D-01, 1.6D-01, 4.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.837878 6 C s 232 -5.004898 9 C py 95 -4.525536 4 C s 41 -3.937733 2 N s 97 -3.876502 4 C py 257 2.637228 10 N s 233 -2.491672 9 C pz 178 2.420890 7 C py 231 -1.951937 9 C px 338 1.925099 13 C s Vector 64 Occ=0.000000D+00 E= 1.839338D-01 MO Center= 3.1D+00, 4.6D-02, 7.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.124275 4 C s 149 -18.029510 6 C s 150 10.871600 6 C px 392 -8.114368 16 H s 231 8.022398 9 C px 97 7.928648 4 C py 96 5.775215 4 C px 177 5.206517 7 C px 41 5.106177 2 N s 340 4.809183 13 C py Vector 65 Occ=0.000000D+00 E= 2.003000D-01 MO Center= 1.1D+00, -9.1D-01, -7.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 2.027076 6 C px 392 -1.907811 16 H s 177 -1.693180 7 C px 125 -1.622399 5 C pz 149 1.599562 6 C s 341 1.453547 13 C pz 41 -1.436293 2 N s 152 1.276284 6 C pz 230 1.075843 9 C s 412 -1.066221 18 H s Vector 66 Occ=0.000000D+00 E= 2.063115D-01 MO Center= 6.3D-01, -1.5D-01, 1.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 5.758758 9 C py 95 5.691722 4 C s 257 -5.340331 10 N s 149 -4.736050 6 C s 178 -3.714190 7 C py 341 2.413146 13 C pz 179 -2.350881 7 C pz 412 -2.149748 18 H s 14 -1.662669 1 O s 203 1.670790 8 O s Vector 67 Occ=0.000000D+00 E= 2.107108D-01 MO Center= 2.1D+00, -1.1D+00, 2.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.735681 6 C s 392 -6.106829 16 H s 150 6.070376 6 C px 177 -5.175907 7 C px 382 -4.987436 15 H s 124 -4.311463 5 C py 340 -3.827388 13 C py 122 2.601441 5 C s 338 2.376161 13 C s 230 2.335073 9 C s Vector 68 Occ=0.000000D+00 E= 2.132433D-01 MO Center= 8.4D-01, 1.2D+00, 3.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.437694 6 C s 95 -4.603428 4 C s 231 -3.223192 9 C px 177 -2.999511 7 C px 179 2.899584 7 C pz 233 -2.449398 9 C pz 311 -2.122181 12 O s 338 2.096259 13 C s 259 1.830484 10 N py 123 -1.656896 5 C px Vector 69 Occ=0.000000D+00 E= 2.181428D-01 MO Center= 7.2D-01, -1.0D-01, 4.6D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.124546 4 C s 149 -18.016075 6 C s 178 -9.952585 7 C py 340 6.091583 13 C py 41 -5.852248 2 N s 257 -5.838697 10 N s 232 4.796117 9 C py 230 4.679256 9 C s 233 4.227162 9 C pz 123 4.206038 5 C px Vector 70 Occ=0.000000D+00 E= 2.320451D-01 MO Center= -1.0D+00, 5.1D-01, -1.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.207277 4 C s 339 -7.372615 13 C px 340 6.125171 13 C py 149 -5.227220 6 C s 412 -4.873102 18 H s 233 -3.807034 9 C pz 341 3.213500 13 C pz 231 2.572106 9 C px 422 -2.196024 19 H s 338 2.027533 13 C s Vector 71 Occ=0.000000D+00 E= 2.327696D-01 MO Center= 7.0D-01, -4.7D-01, -1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -6.200857 6 C s 95 6.013219 4 C s 178 -4.452943 7 C py 179 -4.466143 7 C pz 233 4.267873 9 C pz 232 4.134197 9 C py 257 -4.057289 10 N s 123 2.862306 5 C px 97 2.829842 4 C py 41 -2.393886 2 N s Vector 72 Occ=0.000000D+00 E= 2.420941D-01 MO Center= -4.7D-01, 4.3D-01, -7.9D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 -7.115209 13 C px 412 -6.985531 18 H s 257 6.707399 10 N s 232 -4.241439 9 C py 233 3.725969 9 C pz 179 -3.178081 7 C pz 149 2.607306 6 C s 284 -2.385655 11 O s 178 2.327323 7 C py 392 1.779545 16 H s Vector 73 Occ=0.000000D+00 E= 2.433772D-01 MO Center= -2.9D-01, -8.0D-02, 1.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 12.289713 10 N s 232 -9.463358 9 C py 97 -7.765587 4 C py 95 -6.237735 4 C s 41 -5.937998 2 N s 178 5.682798 7 C py 123 -5.512635 5 C px 149 5.465568 6 C s 124 5.252506 5 C py 151 -4.466472 6 C py Vector 74 Occ=0.000000D+00 E= 2.494581D-01 MO Center= 1.4D+00, -7.7D-01, 1.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -39.268424 6 C s 95 37.925213 4 C s 177 13.244579 7 C px 178 -10.686604 7 C py 123 10.244895 5 C px 231 10.112119 9 C px 340 8.670136 13 C py 41 -6.239818 2 N s 257 5.642719 10 N s 341 5.499567 13 C pz Vector 75 Occ=0.000000D+00 E= 2.527433D-01 MO Center= 8.8D-01, -7.8D-01, 1.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -9.950131 4 C s 41 9.222341 2 N s 124 -9.040059 5 C py 149 7.024122 6 C s 382 -6.851417 15 H s 340 -6.673561 13 C py 151 5.534867 6 C py 150 -4.859507 6 C px 392 3.984429 16 H s 97 3.741831 4 C py Vector 76 Occ=0.000000D+00 E= 2.586133D-01 MO Center= -7.5D-02, -4.6D-02, 1.8D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -19.009113 6 C s 95 18.563352 4 C s 340 6.865535 13 C py 231 6.485829 9 C px 311 5.032105 12 O s 341 4.844453 13 C pz 177 4.628568 7 C px 233 4.339466 9 C pz 98 -4.079886 4 C pz 257 -3.877184 10 N s Vector 77 Occ=0.000000D+00 E= 2.665699D-01 MO Center= 3.7D-01, -6.0D-01, -2.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.834475 4 C s 149 -13.516513 6 C s 232 10.928725 9 C py 231 10.103077 9 C px 150 9.242828 6 C px 178 -8.883442 7 C py 392 -7.584119 16 H s 233 6.942891 9 C pz 382 6.376375 15 H s 339 -5.802194 13 C px Vector 78 Occ=0.000000D+00 E= 2.683748D-01 MO Center= -5.8D-01, -4.0D-01, -3.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -20.487945 6 C s 95 19.646295 4 C s 340 9.389306 13 C py 233 8.008495 9 C pz 341 -7.548811 13 C pz 98 6.816243 4 C pz 177 6.842782 7 C px 41 5.011451 2 N s 124 4.986193 5 C py 178 -4.864860 7 C py Vector 79 Occ=0.000000D+00 E= 2.703795D-01 MO Center= 1.6D+00, -1.0D+00, -3.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.774556 4 C s 149 -10.674968 6 C s 125 7.558586 5 C pz 98 -6.850479 4 C pz 341 5.640104 13 C pz 152 -5.452278 6 C pz 178 -5.401471 7 C py 232 5.376720 9 C py 179 5.298038 7 C pz 150 4.669424 6 C px Vector 80 Occ=0.000000D+00 E= 2.819124D-01 MO Center= 5.8D-01, -1.5D-01, 3.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -10.997638 6 C s 95 10.816746 4 C s 177 10.707587 7 C px 123 6.582064 5 C px 150 -6.535822 6 C px 96 -5.895791 4 C px 124 4.530524 5 C py 258 4.097540 10 N px 231 -3.457750 9 C px 42 3.424863 2 N px Vector 81 Occ=0.000000D+00 E= 2.889648D-01 MO Center= 1.1D+00, -2.7D-02, 5.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.649482 6 C s 95 -6.921418 4 C s 177 -6.940275 7 C px 392 -6.595770 16 H s 41 6.349473 2 N s 150 6.381078 6 C px 14 -3.907975 1 O s 284 3.570230 11 O s 203 3.308906 8 O s 311 -3.270867 12 O s Vector 82 Occ=0.000000D+00 E= 3.020456D-01 MO Center= -1.1D+00, -2.0D-01, -3.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.939062 4 C s 149 -13.982578 6 C s 340 13.996548 13 C py 42 -9.994969 2 N px 257 -10.014214 10 N s 68 -8.850495 3 O s 284 8.142401 11 O s 96 6.526847 4 C px 341 6.488132 13 C pz 258 6.423983 10 N px Vector 83 Occ=0.000000D+00 E= 3.059335D-01 MO Center= -4.2D-01, -3.6D-02, 2.8D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -74.661136 6 C s 95 73.228024 4 C s 178 -25.041288 7 C py 231 23.519670 9 C px 177 17.934105 7 C px 232 16.998168 9 C py 340 15.168572 13 C py 123 14.098830 5 C px 233 12.449714 9 C pz 230 9.586745 9 C s Vector 84 Occ=0.000000D+00 E= 3.173859D-01 MO Center= 6.1D-01, 2.9D-01, 2.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.406310 10 N s 232 -8.179997 9 C py 311 -5.750995 12 O s 233 -3.691231 9 C pz 124 -3.568565 5 C py 150 3.254015 6 C px 341 3.056769 13 C pz 259 3.005719 10 N py 392 -2.677997 16 H s 260 2.627198 10 N pz Vector 85 Occ=0.000000D+00 E= 3.226243D-01 MO Center= 2.4D-01, -1.6D-01, -3.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 23.068750 6 C s 95 -17.437812 4 C s 231 -12.830777 9 C px 41 -11.640311 2 N s 97 -9.558140 4 C py 257 -8.670732 10 N s 96 -6.813680 4 C px 150 -5.453715 6 C px 340 -4.103316 13 C py 338 4.005171 13 C s Vector 86 Occ=0.000000D+00 E= 3.280821D-01 MO Center= 2.4D-01, -8.7D-01, 4.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 12.536031 2 N s 97 12.424037 4 C py 232 9.065261 9 C py 340 -7.440627 13 C py 257 -7.243533 10 N s 14 -6.327784 1 O s 43 -5.137006 2 N py 124 -5.101529 5 C py 231 -4.017907 9 C px 177 3.457036 7 C px Vector 87 Occ=0.000000D+00 E= 3.297192D-01 MO Center= -5.3D-02, -3.6D-01, 3.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 17.088111 4 C s 149 -12.335164 6 C s 41 -8.540324 2 N s 257 -6.985696 10 N s 150 5.969033 6 C px 340 5.812671 13 C py 178 -5.130447 7 C py 231 4.967808 9 C px 232 4.838724 9 C py 230 4.256969 9 C s Vector 88 Occ=0.000000D+00 E= 3.403161D-01 MO Center= 8.3D-02, 1.9D-01, -2.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 13.271781 4 C py 257 -13.336968 10 N s 232 12.652062 9 C py 41 12.469429 2 N s 149 -11.006189 6 C s 95 10.568088 4 C s 311 6.220190 12 O s 233 5.915219 9 C pz 96 4.999002 4 C px 340 -4.933497 13 C py Vector 89 Occ=0.000000D+00 E= 3.491676D-01 MO Center= -1.8D-01, -5.7D-01, -5.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 6.358155 6 C px 231 5.346885 9 C px 124 -4.227566 5 C py 257 3.429645 10 N s 392 -3.445073 16 H s 258 -3.384453 10 N px 149 -3.227063 6 C s 177 -3.188614 7 C px 284 -3.081664 11 O s 95 3.019865 4 C s Vector 90 Occ=0.000000D+00 E= 3.547256D-01 MO Center= -3.2D-01, -7.4D-02, -5.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.721773 10 N s 340 -4.675919 13 C py 95 -3.510644 4 C s 41 -3.182845 2 N s 149 3.055418 6 C s 98 -1.961394 4 C pz 232 -1.610705 9 C py 150 1.545839 6 C px 43 -1.453533 2 N py 124 -1.409214 5 C py Vector 91 Occ=0.000000D+00 E= 3.620515D-01 MO Center= 1.5D-01, 1.4D-01, -4.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 25.775993 4 C s 149 -23.204261 6 C s 340 10.775120 13 C py 150 10.660468 6 C px 97 7.828595 4 C py 96 7.539364 4 C px 231 7.531308 9 C px 42 -7.024904 2 N px 68 -5.838641 3 O s 178 -5.560480 7 C py Vector 92 Occ=0.000000D+00 E= 3.656092D-01 MO Center= -4.8D-01, 4.9D-02, -3.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 8.713497 9 C py 41 8.516813 2 N s 149 -7.482781 6 C s 95 7.341455 4 C s 98 6.758822 4 C pz 97 6.238291 4 C py 178 -5.373265 7 C py 259 -4.321844 10 N py 257 -4.245061 10 N s 150 3.366781 6 C px Vector 93 Occ=0.000000D+00 E= 3.728414D-01 MO Center= 8.3D-02, 8.3D-01, 5.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 14.559952 10 N s 232 -6.846890 9 C py 41 5.727700 2 N s 284 -5.556809 11 O s 231 5.234252 9 C px 178 4.691800 7 C py 179 3.870592 7 C pz 258 -3.545104 10 N px 233 -3.499627 9 C pz 230 -3.102410 9 C s Vector 94 Occ=0.000000D+00 E= 3.797713D-01 MO Center= 1.1D-01, 2.0D-01, -1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 26.185817 6 C s 95 -22.388413 4 C s 177 -12.554475 7 C px 340 -10.707309 13 C py 178 7.858481 7 C py 257 -7.492573 10 N s 123 -6.342981 5 C px 258 -4.907971 10 N px 311 4.600681 12 O s 231 -4.277731 9 C px Vector 95 Occ=0.000000D+00 E= 3.845784D-01 MO Center= 2.4D-01, 8.3D-01, 2.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.943346 4 C s 149 -10.368225 6 C s 340 5.829939 13 C py 177 4.580428 7 C px 41 -3.600140 2 N s 311 -3.157997 12 O s 150 3.075351 6 C px 260 2.739739 10 N pz 172 2.200025 7 C s 231 2.107562 9 C px Vector 96 Occ=0.000000D+00 E= 3.899236D-01 MO Center= 1.7D-01, 6.8D-01, 1.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.725629 4 C s 340 8.470881 13 C py 149 -6.471825 6 C s 177 5.442292 7 C px 232 -4.542598 9 C py 341 -3.822479 13 C pz 150 3.360165 6 C px 233 3.115794 9 C pz 339 2.861373 13 C px 392 -2.755035 16 H s Vector 97 Occ=0.000000D+00 E= 3.935820D-01 MO Center= 4.5D-01, -7.1D-02, 3.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.073541 4 C s 149 -6.587422 6 C s 340 5.987650 13 C py 41 4.161996 2 N s 124 4.141575 5 C py 178 -3.927693 7 C py 382 3.269069 15 H s 179 -3.180396 7 C pz 150 2.998381 6 C px 258 3.013271 10 N px Vector 98 Occ=0.000000D+00 E= 3.985820D-01 MO Center= 5.3D-01, -5.3D-01, 3.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.798101 6 C s 124 5.933609 5 C py 150 5.384837 6 C px 382 5.246265 15 H s 123 -4.977379 5 C px 392 -4.200079 16 H s 177 -3.850993 7 C px 95 -3.808762 4 C s 179 3.149868 7 C pz 381 2.839812 15 H s Vector 99 Occ=0.000000D+00 E= 4.047000D-01 MO Center= 2.5D-01, 2.1D-01, 3.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -15.279759 6 C s 95 13.967391 4 C s 257 10.820554 10 N s 177 6.907913 7 C px 97 6.827632 4 C py 98 5.222228 4 C pz 150 5.109850 6 C px 231 4.809375 9 C px 233 4.754009 9 C pz 43 -3.604308 2 N py Vector 100 Occ=0.000000D+00 E= 4.100499D-01 MO Center= 1.7D-01, -3.7D-01, 9.5D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.896167 4 C s 340 12.588219 13 C py 149 -12.015481 6 C s 124 7.073068 5 C py 177 7.004293 7 C px 151 -6.851739 6 C py 41 -6.114221 2 N s 232 -5.758692 9 C py 150 5.178119 6 C px 97 -4.629853 4 C py Vector 101 Occ=0.000000D+00 E= 4.146582D-01 MO Center= 3.1D-02, 6.8D-01, 1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.888496 6 C s 95 -7.117670 4 C s 339 5.979916 13 C px 150 4.434505 6 C px 260 3.499607 10 N pz 412 3.448517 18 H s 340 -3.251533 13 C py 311 -3.176700 12 O s 392 -3.181172 16 H s 177 -2.763959 7 C px Vector 102 Occ=0.000000D+00 E= 4.185142D-01 MO Center= 4.6D-02, -8.1D-01, -1.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 11.249020 6 C px 231 11.112643 9 C px 149 -9.705784 6 C s 95 8.162536 4 C s 392 -6.571311 16 H s 257 6.476369 10 N s 124 5.488222 5 C py 338 -5.505869 13 C s 382 4.487971 15 H s 96 4.288120 4 C px Vector 103 Occ=0.000000D+00 E= 4.265212D-01 MO Center= -5.4D-02, -2.4D-02, 1.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 55.913888 4 C s 149 -51.395848 6 C s 178 -19.570944 7 C py 232 19.080284 9 C py 41 -18.041733 2 N s 177 14.285232 7 C px 231 13.367645 9 C px 230 9.370245 9 C s 97 8.707439 4 C py 341 7.383673 13 C pz Vector 104 Occ=0.000000D+00 E= 4.319902D-01 MO Center= -8.9D-02, -5.0D-01, -3.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 11.273008 2 N px 123 8.838442 5 C px 68 7.990785 3 O s 149 -7.741608 6 C s 96 -7.683658 4 C px 43 -7.151962 2 N py 95 7.111313 4 C s 14 -6.757196 1 O s 178 -6.508895 7 C py 232 6.168397 9 C py Vector 105 Occ=0.000000D+00 E= 4.337813D-01 MO Center= -1.8D-01, 1.0D+00, 3.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 31.334933 4 C s 149 -30.070536 6 C s 231 15.750233 9 C px 258 -10.294421 10 N px 178 -10.159405 7 C py 233 10.184702 9 C pz 150 9.391830 6 C px 260 -7.910180 10 N pz 232 7.820089 9 C py 311 7.587063 12 O s Vector 106 Occ=0.000000D+00 E= 4.409117D-01 MO Center= 2.0D-01, -7.6D-01, -1.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 33.997216 6 C s 95 -30.788769 4 C s 177 -13.990775 7 C px 123 -11.052557 5 C px 178 10.217786 7 C py 340 -8.162758 13 C py 233 -8.030540 9 C pz 150 7.437609 6 C px 231 -6.658248 9 C px 392 -6.160102 16 H s Vector 107 Occ=0.000000D+00 E= 4.450698D-01 MO Center= 3.9D-02, -5.2D-01, -3.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 7.143639 4 C pz 203 -6.627360 8 O s 177 6.307484 7 C px 44 -5.574248 2 N pz 150 -5.511384 6 C px 149 -4.592264 6 C s 259 -4.260797 10 N py 340 3.936866 13 C py 341 -3.889071 13 C pz 392 3.766468 16 H s Vector 108 Occ=0.000000D+00 E= 4.473202D-01 MO Center= 7.9D-02, -3.2D-01, 6.1D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.763509 4 C s 149 -6.542621 6 C s 177 4.904594 7 C px 232 4.310319 9 C py 124 3.770345 5 C py 382 3.535486 15 H s 179 3.378076 7 C pz 259 -3.215352 10 N py 341 2.750630 13 C pz 381 2.643886 15 H s Vector 109 Occ=0.000000D+00 E= 4.556413D-01 MO Center= -3.2D-01, 2.6D-01, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.318234 6 C s 95 -9.505676 4 C s 340 6.904615 13 C py 232 -6.695852 9 C py 97 -6.584996 4 C py 233 -6.599797 9 C pz 257 -5.011157 10 N s 231 -4.465998 9 C px 178 4.414048 7 C py 203 4.026263 8 O s Vector 110 Occ=0.000000D+00 E= 4.584083D-01 MO Center= 2.7D-01, -1.0D-01, 4.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 18.629374 6 C s 95 -14.456534 4 C s 124 -9.591132 5 C py 203 -8.684985 8 O s 233 -8.047362 9 C pz 340 -7.747465 13 C py 177 -6.693022 7 C px 178 6.170330 7 C py 382 -5.547472 15 H s 338 5.118585 13 C s Vector 111 Occ=0.000000D+00 E= 4.677579D-01 MO Center= -4.7D-01, 4.8D-01, -4.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 -9.013306 13 C px 231 8.207202 9 C px 179 -5.856018 7 C pz 177 -4.489360 7 C px 43 4.388418 2 N py 68 -4.131149 3 O s 259 4.115715 10 N py 95 4.064880 4 C s 258 -4.073812 10 N px 233 4.045706 9 C pz Vector 112 Occ=0.000000D+00 E= 4.739561D-01 MO Center= -1.2D-01, -3.4D-02, 1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.555136 4 C s 149 -11.323774 6 C s 258 -7.123436 10 N px 150 6.703842 6 C px 42 -6.564019 2 N px 231 6.159416 9 C px 96 6.120803 4 C px 151 -5.557496 6 C py 284 -5.434464 11 O s 98 5.277698 4 C pz Vector 113 Occ=0.000000D+00 E= 4.796710D-01 MO Center= -3.3D-01, 4.2D-01, 3.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.041978 4 C s 232 -9.023161 9 C py 259 8.056961 10 N py 149 -7.885812 6 C s 340 7.305616 13 C py 177 5.461000 7 C px 311 -4.122856 12 O s 338 3.969307 13 C s 43 -3.855357 2 N py 341 3.606245 13 C pz Vector 114 Occ=0.000000D+00 E= 4.845063D-01 MO Center= -7.1D-01, -1.7D-02, -3.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -58.324920 6 C s 95 56.281558 4 C s 231 26.409997 9 C px 340 17.184225 13 C py 178 -17.006742 7 C py 150 11.503731 6 C px 232 10.362843 9 C py 177 9.894204 7 C px 338 -8.615288 13 C s 233 7.830929 9 C pz Vector 115 Occ=0.000000D+00 E= 4.862199D-01 MO Center= 5.4D-01, 1.3D+00, 5.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 178 10.440837 7 C py 95 -8.786019 4 C s 149 7.286635 6 C s 203 -7.004838 8 O s 232 -6.523318 9 C py 123 -4.508072 5 C px 124 4.415091 5 C py 230 -3.876372 9 C s 257 3.690159 10 N s 382 3.208438 15 H s Vector 116 Occ=0.000000D+00 E= 4.951451D-01 MO Center= -1.5D-01, -1.6D-01, -3.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.186668 6 C s 95 -7.709940 4 C s 203 6.549517 8 O s 42 -4.480604 2 N px 177 -4.320958 7 C px 124 -4.273344 5 C py 340 -3.967272 13 C py 341 -3.930751 13 C pz 401 -3.898150 17 H s 231 -3.698906 9 C px Vector 117 Occ=0.000000D+00 E= 5.069101D-01 MO Center= -2.6D-01, -4.5D-01, -5.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.833153 2 N py 340 6.682484 13 C py 14 6.362537 1 O s 421 -5.363736 19 H s 97 -4.682822 4 C py 260 4.604267 10 N pz 95 4.334676 4 C s 41 -4.095423 2 N s 232 -3.712595 9 C py 365 3.537861 14 O s Vector 118 Occ=0.000000D+00 E= 5.113401D-01 MO Center= -4.1D-01, -6.0D-01, -6.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 28.310271 4 C s 149 -28.010151 6 C s 177 11.514409 7 C px 232 11.044180 9 C py 97 10.581909 4 C py 43 -7.911084 2 N py 178 -7.408550 7 C py 233 6.523699 9 C pz 14 -5.359845 1 O s 123 5.239131 5 C px Vector 119 Occ=0.000000D+00 E= 5.181914D-01 MO Center= 1.6D-01, 2.1D-02, -4.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 9.608097 13 C py 97 -6.853734 4 C py 203 -6.382055 8 O s 41 -5.736810 2 N s 96 -5.738289 4 C px 68 5.515272 3 O s 42 5.367050 2 N px 95 5.385172 4 C s 124 5.116037 5 C py 177 5.050619 7 C px Vector 120 Occ=0.000000D+00 E= 5.342865D-01 MO Center= 2.9D-01, 1.3D+00, 6.6D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 28.091104 4 C s 149 -23.702155 6 C s 257 -17.613225 10 N s 232 16.011972 9 C py 178 -11.177306 7 C py 259 -9.051062 10 N py 311 8.446585 12 O s 233 8.384982 9 C pz 150 6.568515 6 C px 230 6.345717 9 C s Vector 121 Occ=0.000000D+00 E= 5.431049D-01 MO Center= 9.3D-02, 3.0D-02, 2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 19.579155 4 C s 149 -19.130010 6 C s 257 -10.572358 10 N s 340 8.634580 13 C py 41 8.322214 2 N s 178 -6.350478 7 C py 284 6.323558 11 O s 177 5.961805 7 C px 232 5.753449 9 C py 68 -5.697913 3 O s Vector 122 Occ=0.000000D+00 E= 5.464540D-01 MO Center= -2.0D-01, -6.6D-01, -7.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -39.794883 6 C s 95 39.419399 4 C s 231 12.339066 9 C px 178 -11.982551 7 C py 177 11.536066 7 C px 232 11.521384 9 C py 341 8.445399 13 C pz 233 7.626031 9 C pz 365 7.606777 14 O s 340 6.582320 13 C py Vector 123 Occ=0.000000D+00 E= 5.547107D-01 MO Center= -7.2D-01, -3.4D-01, -2.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 22.267385 2 N s 14 -9.351748 1 O s 68 -8.549531 3 O s 257 7.696332 10 N s 95 -7.233757 4 C s 284 -6.202428 11 O s 149 5.287147 6 C s 311 -4.159509 12 O s 96 3.823941 4 C px 341 -3.827586 13 C pz Vector 124 Occ=0.000000D+00 E= 5.582341D-01 MO Center= -1.1D+00, -1.3D-01, -4.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 17.112803 10 N s 41 13.845846 2 N s 232 -10.478793 9 C py 95 -7.634637 4 C s 178 7.558847 7 C py 284 -7.011713 11 O s 97 6.875629 4 C py 339 6.602858 13 C px 68 -5.670647 3 O s 42 -4.945007 2 N px Vector 125 Occ=0.000000D+00 E= 5.732643D-01 MO Center= -3.9D-01, 1.1D+00, -6.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 15.505960 14 O s 149 -13.271144 6 C s 257 11.690988 10 N s 95 10.769714 4 C s 231 8.538329 9 C px 421 -8.208105 19 H s 258 -6.200130 10 N px 284 -6.030069 11 O s 340 -5.257564 13 C py 338 -4.746821 13 C s Vector 126 Occ=0.000000D+00 E= 5.809786D-01 MO Center= -3.7D-01, 3.5D-01, -2.9D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 28.200774 10 N s 41 -17.745768 2 N s 232 -13.227367 9 C py 284 -12.476708 11 O s 311 -10.809579 12 O s 14 10.133144 1 O s 97 -9.427690 4 C py 259 5.611639 10 N py 43 5.162482 2 N py 68 4.345330 3 O s Vector 127 Occ=0.000000D+00 E= 5.996112D-01 MO Center= 3.5D-01, -2.3D-01, 2.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -36.693868 6 C s 95 35.748352 4 C s 41 -16.877498 2 N s 178 -12.427677 7 C py 232 11.584036 9 C py 231 10.937762 9 C px 68 8.611306 3 O s 177 8.107830 7 C px 311 7.796669 12 O s 233 6.199276 9 C pz Vector 128 Occ=0.000000D+00 E= 6.222222D-01 MO Center= 1.1D+00, -2.7D-01, 1.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 12.615865 6 C s 95 -11.053168 4 C s 284 6.521344 11 O s 68 -5.704794 3 O s 232 -5.519580 9 C py 14 5.252564 1 O s 43 4.925290 2 N py 311 -4.885943 12 O s 97 -4.647001 4 C py 178 4.610101 7 C py Vector 129 Occ=0.000000D+00 E= 6.377183D-01 MO Center= 5.0D-01, -2.4D-01, 3.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -12.700402 12 O s 68 12.188557 3 O s 149 -12.139799 6 C s 42 9.860238 2 N px 257 9.497791 10 N s 95 9.304638 4 C s 177 7.958391 7 C px 258 7.714806 10 N px 14 -7.460024 1 O s 123 6.153679 5 C px Vector 130 Occ=0.000000D+00 E= 6.442750D-01 MO Center= 7.3D-01, 7.8D-01, 4.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 15.491570 12 O s 284 -11.823165 11 O s 258 -9.389025 10 N px 260 -8.051851 10 N pz 340 -7.471645 13 C py 97 6.984331 4 C py 41 6.254699 2 N s 259 -5.977244 10 N py 232 5.482266 9 C py 68 -4.442905 3 O s Vector 131 Occ=0.000000D+00 E= 6.482062D-01 MO Center= 5.8D-01, -8.7D-01, 1.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.530395 3 O s 150 9.681396 6 C px 42 7.878878 2 N px 14 -7.065697 1 O s 43 -6.431396 2 N py 392 -6.455193 16 H s 41 -5.974458 2 N s 95 5.606182 4 C s 145 -5.577264 6 C s 118 5.546953 5 C s Vector 132 Occ=0.000000D+00 E= 6.635862D-01 MO Center= 5.8D-01, 2.0D-01, -2.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 6.500090 13 C py 257 5.432490 10 N s 95 5.331830 4 C s 149 -5.107425 6 C s 150 4.940809 6 C px 68 -4.687594 3 O s 42 -4.495257 2 N px 41 4.153132 2 N s 311 -3.948209 12 O s 96 3.253219 4 C px Vector 133 Occ=0.000000D+00 E= 6.753569D-01 MO Center= 5.7D-01, -1.4D-01, 9.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 7.769303 11 O s 340 -7.511654 13 C py 257 -6.283807 10 N s 14 -5.849551 1 O s 97 5.077382 4 C py 43 -4.925569 2 N py 149 4.738970 6 C s 68 4.589030 3 O s 232 4.593921 9 C py 42 4.324944 2 N px Vector 134 Occ=0.000000D+00 E= 6.818960D-01 MO Center= 4.9D-02, 3.9D-01, 4.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 26.072388 4 C s 149 -26.016045 6 C s 311 -13.736492 12 O s 284 13.406177 11 O s 68 -11.400010 3 O s 340 11.456755 13 C py 14 11.114078 1 O s 178 -10.186147 7 C py 42 -9.719336 2 N px 258 9.679639 10 N px Vector 135 Occ=0.000000D+00 E= 6.870106D-01 MO Center= 4.5D-01, -1.0D+00, -2.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 16.117988 1 O s 149 14.284350 6 C s 95 -12.886259 4 C s 68 -12.339061 3 O s 42 -10.582792 2 N px 43 9.574667 2 N py 232 -6.446981 9 C py 123 -6.336616 5 C px 178 6.353004 7 C py 97 -5.922452 4 C py Vector 136 Occ=0.000000D+00 E= 6.963596D-01 MO Center= 2.6D-01, -5.9D-01, -1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -17.038937 6 C s 95 16.139549 4 C s 97 7.956584 4 C py 14 -7.701535 1 O s 41 5.808346 2 N s 232 5.547533 9 C py 421 -5.552800 19 H s 178 -5.001968 7 C py 123 4.707519 5 C px 231 4.508831 9 C px Vector 137 Occ=0.000000D+00 E= 7.002570D-01 MO Center= 1.1D+00, -5.4D-01, 1.6D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.609630 2 N s 149 -7.373369 6 C s 95 7.154722 4 C s 232 6.011433 9 C py 97 5.484295 4 C py 257 -4.812069 10 N s 311 4.168830 12 O s 98 3.996482 4 C pz 14 -3.472604 1 O s 233 3.401864 9 C pz Vector 138 Occ=0.000000D+00 E= 7.108229D-01 MO Center= 4.0D-01, 5.3D-01, 3.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.220713 6 C s 95 -9.099588 4 C s 41 -7.981360 2 N s 257 -5.278744 10 N s 97 -4.722508 4 C py 177 -4.714111 7 C px 336 -3.953587 13 C py 68 3.358983 3 O s 284 3.364082 11 O s 340 -3.155585 13 C py Vector 139 Occ=0.000000D+00 E= 7.203550D-01 MO Center= 4.3D-01, -5.9D-01, 1.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 -6.919165 13 C py 41 6.676648 2 N s 95 -6.221112 4 C s 14 -5.695108 1 O s 311 4.834392 12 O s 43 -4.654778 2 N py 258 -4.453964 10 N px 97 4.317026 4 C py 177 -4.026955 7 C px 149 3.593404 6 C s Vector 140 Occ=0.000000D+00 E= 7.238335D-01 MO Center= 1.0D+00, 3.5D-01, 4.0D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 231 6.069496 9 C px 118 -5.369428 5 C s 177 -4.006294 7 C px 258 -3.748800 10 N px 150 3.557151 6 C px 145 3.508228 6 C s 120 -3.015609 5 C py 147 -3.021230 6 C py 96 2.947885 4 C px 257 2.956259 10 N s Vector 141 Occ=0.000000D+00 E= 7.471537D-01 MO Center= 1.9D-01, -1.4D-01, 1.9D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.614482 4 C s 149 -18.627748 6 C s 340 9.185996 13 C py 257 -8.908078 10 N s 177 7.839488 7 C px 284 5.703520 11 O s 178 -5.558172 7 C py 232 4.615923 9 C py 41 -4.342166 2 N s 258 4.146115 10 N px Vector 142 Occ=0.000000D+00 E= 7.529424D-01 MO Center= 1.0D+00, -3.6D-01, 1.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.987748 4 C s 14 5.691240 1 O s 149 -5.183974 6 C s 42 -4.231943 2 N px 172 -4.146531 7 C s 124 4.062764 5 C py 43 3.651088 2 N py 91 3.631086 4 C s 68 -3.453756 3 O s 147 3.465129 6 C py Vector 143 Occ=0.000000D+00 E= 7.595894D-01 MO Center= 1.1D-02, -4.1D-02, -1.6D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.057800 4 C s 149 -12.919283 6 C s 340 9.306295 13 C py 68 -5.841668 3 O s 14 4.975471 1 O s 42 -4.854485 2 N px 177 3.973283 7 C px 231 3.948388 9 C px 150 3.327945 6 C px 339 -3.253552 13 C px Vector 144 Occ=0.000000D+00 E= 7.775014D-01 MO Center= 9.1D-02, -9.0D-02, -2.8D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.878478 4 C s 149 -14.531073 6 C s 284 8.209699 11 O s 177 8.060304 7 C px 41 -7.406455 2 N s 311 -6.703982 12 O s 340 6.631726 13 C py 258 6.159103 10 N px 260 5.303179 10 N pz 150 -4.788899 6 C px Vector 145 Occ=0.000000D+00 E= 7.898812D-01 MO Center= -2.9D-01, -2.1D-01, 1.6D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.019464 6 C s 95 -5.946805 4 C s 411 -5.831369 18 H s 97 4.864248 4 C py 233 -4.795048 9 C pz 41 4.470171 2 N s 177 -4.480816 7 C px 340 -4.198429 13 C py 339 -3.898910 13 C px 232 -3.820865 9 C py Vector 146 Occ=0.000000D+00 E= 7.980861D-01 MO Center= -9.8D-02, 1.7D-01, -1.5D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.826605 10 N s 233 4.278564 9 C pz 260 -4.028073 10 N pz 149 -3.977644 6 C s 259 -3.689870 10 N py 284 -3.370207 11 O s 228 -3.338031 9 C py 338 -3.326147 13 C s 341 -3.170119 13 C pz 172 -2.867174 7 C s Vector 147 Occ=0.000000D+00 E= 8.052609D-01 MO Center= 5.5D-01, -6.5D-01, 1.7D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.048457 10 N s 41 4.701604 2 N s 227 4.383594 9 C px 232 -3.366068 9 C py 411 -2.863919 18 H s 93 2.806332 4 C py 172 -2.711457 7 C s 341 2.686042 13 C pz 421 -2.632427 19 H s 68 -2.523123 3 O s Vector 148 Occ=0.000000D+00 E= 8.104273D-01 MO Center= 9.0D-01, -7.9D-01, -5.0D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.178883 2 N s 97 6.666630 4 C py 124 -5.497774 5 C py 340 -4.975191 13 C py 381 -4.080676 15 H s 14 -3.726492 1 O s 123 3.657720 5 C px 150 -3.638066 6 C px 232 3.345063 9 C py 151 3.243758 6 C py Vector 149 Occ=0.000000D+00 E= 8.274653D-01 MO Center= 6.6D-01, -5.5D-01, 1.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.490057 10 N s 124 -5.813680 5 C py 381 -4.828254 15 H s 120 -4.234640 5 C py 365 -3.226317 14 O s 41 3.190205 2 N s 382 -3.191783 15 H s 123 3.073199 5 C px 226 3.039605 9 C s 232 -2.837438 9 C py Vector 150 Occ=0.000000D+00 E= 8.311821D-01 MO Center= -1.8D-01, -5.5D-02, -4.8D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.998640 13 C s 227 2.916230 9 C px 257 2.792972 10 N s 172 -2.387906 7 C s 411 -2.084845 18 H s 150 -1.941766 6 C px 253 1.841000 10 N s 120 -1.659672 5 C py 260 -1.624265 10 N pz 259 -1.556690 10 N py Vector 151 Occ=0.000000D+00 E= 8.452906D-01 MO Center= 8.8D-01, -4.1D-01, -4.4D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 10.007610 6 C px 95 8.832549 4 C s 149 -6.724390 6 C s 146 5.341758 6 C px 392 -5.280988 16 H s 123 -5.223650 5 C px 42 -5.109823 2 N px 145 -5.097438 6 C s 93 -4.737010 4 C py 391 -4.728608 16 H s Vector 152 Occ=0.000000D+00 E= 8.566305D-01 MO Center= 1.7D+00, 4.8D-01, 5.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 9.784921 6 C px 95 8.318633 4 C s 231 8.130196 9 C px 149 -6.645319 6 C s 145 4.593583 6 C s 392 -4.288579 16 H s 391 -4.133293 16 H s 258 -3.525414 10 N px 96 3.303985 4 C px 177 -3.098934 7 C px Vector 153 Occ=0.000000D+00 E= 8.751052D-01 MO Center= 1.2D+00, 7.4D-01, 7.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.535905 10 N s 95 -4.202027 4 C s 150 -3.564979 6 C px 97 -3.023939 4 C py 149 3.030098 6 C s 124 2.979876 5 C py 259 -2.961056 10 N py 258 2.683900 10 N px 228 -2.560610 9 C py 253 2.499719 10 N s Vector 154 Occ=0.000000D+00 E= 8.854896D-01 MO Center= 6.1D-01, 1.3D-01, 5.2D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.638273 6 C s 41 5.273807 2 N s 227 -4.970557 9 C px 173 -4.394913 7 C px 365 -4.398161 14 O s 68 -3.132561 3 O s 229 -3.041550 9 C pz 95 2.889071 4 C s 336 -2.606849 13 C py 421 2.231752 19 H s Vector 155 Occ=0.000000D+00 E= 9.005139D-01 MO Center= 1.4D+00, -7.5D-01, 2.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.219698 6 C s 119 -5.495448 5 C px 147 -5.441361 6 C py 124 -4.002499 5 C py 92 -3.359801 4 C px 284 -3.238905 11 O s 118 -3.063761 5 C s 258 -2.928006 10 N px 336 2.858413 13 C py 150 2.843017 6 C px Vector 156 Occ=0.000000D+00 E= 9.070852D-01 MO Center= 9.3D-01, -3.4D-01, 7.0D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 12.156023 6 C s 95 -10.638274 4 C s 227 -8.309948 9 C px 118 7.488203 5 C s 257 -7.000255 10 N s 177 -6.611551 7 C px 173 -6.567308 7 C px 147 5.567960 6 C py 91 -5.172347 4 C s 203 4.976655 8 O s Vector 157 Occ=0.000000D+00 E= 9.284686D-01 MO Center= 7.8D-01, 7.3D-01, 4.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.797852 10 N s 226 -7.538669 9 C s 95 -7.233591 4 C s 232 -6.513403 9 C py 149 4.943476 6 C s 311 -4.420880 12 O s 233 -2.941564 9 C pz 97 -2.851179 4 C py 178 2.653508 7 C py 145 2.343889 6 C s Vector 158 Occ=0.000000D+00 E= 9.352393D-01 MO Center= 1.1D+00, -4.3D-01, 7.8D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -16.801869 6 C s 95 16.042595 4 C s 118 10.962587 5 C s 257 7.636985 10 N s 231 7.371730 9 C px 150 7.259107 6 C px 92 -6.519423 4 C px 172 -6.138911 7 C s 226 -5.397088 9 C s 334 -4.705101 13 C s Vector 159 Occ=0.000000D+00 E= 9.473634D-01 MO Center= -8.0D-02, -3.6D-01, -5.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.412104 4 C s 149 -14.084782 6 C s 41 -10.204961 2 N s 118 7.905584 5 C s 92 -7.502003 4 C px 91 5.959169 4 C s 336 5.333236 13 C py 145 -5.245740 6 C s 43 -4.803788 2 N py 178 -4.709277 7 C py Vector 160 Occ=0.000000D+00 E= 9.675818D-01 MO Center= 9.0D-01, 2.4D-01, 4.6D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.188331 4 C s 149 -7.303271 6 C s 91 6.461402 4 C s 172 6.173368 7 C s 41 -5.601901 2 N s 177 5.332986 7 C px 203 -5.019857 8 O s 228 -3.749838 9 C py 226 -3.363006 9 C s 119 2.891681 5 C px Vector 161 Occ=0.000000D+00 E= 9.738664D-01 MO Center= 3.4D-01, -1.2D+00, -2.8D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 9.854541 2 N s 91 -9.058398 4 C s 93 7.035733 4 C py 119 -5.084547 5 C px 334 -4.493686 13 C s 92 -4.127567 4 C px 97 4.136276 4 C py 118 3.863911 5 C s 258 -3.312861 10 N px 145 3.217183 6 C s Vector 162 Occ=0.000000D+00 E= 9.838130D-01 MO Center= 4.0D-01, 6.4D-02, 1.3D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 12.564001 9 C s 95 8.189569 4 C s 149 -6.952576 6 C s 172 -5.778448 7 C s 173 5.732686 7 C px 91 5.305597 4 C s 232 4.658718 9 C py 93 4.368187 4 C py 257 -4.389942 10 N s 231 3.964181 9 C px Vector 163 Occ=0.000000D+00 E= 9.915572D-01 MO Center= 1.2D+00, 5.1D-02, 2.7D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 173 10.276562 7 C px 95 -9.117126 4 C s 149 7.643568 6 C s 91 -7.411365 4 C s 147 -7.329622 6 C py 203 -6.760979 8 O s 172 6.216477 7 C s 119 -6.007164 5 C px 145 -5.861092 6 C s 93 5.695644 4 C py Vector 164 Occ=0.000000D+00 E= 1.005885D+00 MO Center= 5.0D-02, 7.2D-01, 2.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.934639 6 C s 228 -7.723123 9 C py 118 -6.828790 5 C s 174 6.337192 7 C py 334 -4.887500 13 C s 95 -4.764035 4 C s 149 4.651357 6 C s 92 4.000169 4 C px 229 -3.361145 9 C pz 203 -3.341422 8 O s Vector 165 Occ=0.000000D+00 E= 1.013586D+00 MO Center= 9.2D-02, -2.2D-01, -3.0D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.551626 13 C s 118 -5.215717 5 C s 257 -4.762552 10 N s 92 4.537484 4 C px 232 4.475743 9 C py 93 -3.748739 4 C py 41 -3.364487 2 N s 336 -3.220546 13 C py 340 -3.169205 13 C py 339 -3.099242 13 C px Vector 166 Occ=0.000000D+00 E= 1.018984D+00 MO Center= -1.6D-01, -8.8D-01, -3.7D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -18.705205 6 C s 95 18.389130 4 C s 177 6.126140 7 C px 41 -5.711022 2 N s 178 -5.208439 7 C py 231 5.165578 9 C px 91 5.060390 4 C s 93 -4.197223 4 C py 118 3.846874 5 C s 123 3.824604 5 C px Vector 167 Occ=0.000000D+00 E= 1.027502D+00 MO Center= -6.8D-01, -8.5D-02, 8.9D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -15.726412 6 C s 95 14.930902 4 C s 231 6.190112 9 C px 232 5.250283 9 C py 178 -4.320875 7 C py 177 4.051194 7 C px 97 3.359156 4 C py 98 3.350622 4 C pz 150 3.125032 6 C px 259 -3.044975 10 N py Vector 168 Occ=0.000000D+00 E= 1.030122D+00 MO Center= 9.1D-02, 8.9D-01, 8.5D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 14.010837 6 C s 95 -11.448943 4 C s 257 -7.963021 10 N s 177 -6.633299 7 C px 174 -5.349283 7 C py 203 5.369115 8 O s 340 -4.704877 13 C py 226 4.573543 9 C s 231 -3.819144 9 C px 233 -3.582061 9 C pz Vector 169 Occ=0.000000D+00 E= 1.054464D+00 MO Center= 1.5D-01, 5.9D-01, 6.3D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.484779 7 C s 203 -7.133741 8 O s 174 5.972505 7 C py 227 -4.385946 9 C px 95 4.029855 4 C s 229 -2.857711 9 C pz 149 -2.470245 6 C s 175 2.478267 7 C pz 228 -2.361336 9 C py 145 2.094058 6 C s Vector 170 Occ=0.000000D+00 E= 1.069649D+00 MO Center= -2.2D-01, -9.9D-01, -1.8D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.069984 2 N s 226 7.326276 9 C s 172 -5.863054 7 C s 95 -5.136275 4 C s 149 4.872483 6 C s 68 -4.234135 3 O s 173 3.366032 7 C px 340 3.272538 13 C py 145 2.946248 6 C s 284 2.758103 11 O s Vector 171 Occ=0.000000D+00 E= 1.090880D+00 MO Center= 2.4D-01, 9.1D-01, 3.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.422751 10 N s 226 6.177649 9 C s 95 -4.044433 4 C s 334 -3.687501 13 C s 365 -3.658169 14 O s 149 3.289487 6 C s 311 -3.058021 12 O s 228 -2.776388 9 C py 145 2.715291 6 C s 337 -2.658138 13 C pz Vector 172 Occ=0.000000D+00 E= 1.095941D+00 MO Center= 5.1D-01, -4.8D-01, -7.5D-03, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.186204 4 C s 149 -11.339013 6 C s 91 -8.547707 4 C s 334 7.895854 13 C s 41 -7.496871 2 N s 178 -5.310726 7 C py 231 4.101284 9 C px 93 -4.027293 4 C py 120 4.007210 5 C py 232 3.992008 9 C py Vector 173 Occ=0.000000D+00 E= 1.114937D+00 MO Center= 5.6D-01, 7.2D-01, 3.4D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.428978 6 C s 118 -8.066455 5 C s 257 6.486530 10 N s 174 6.436994 7 C py 91 5.849985 4 C s 173 -5.786125 7 C px 227 -4.422279 9 C px 334 -4.269087 13 C s 284 -4.213798 11 O s 340 -4.060191 13 C py Vector 174 Occ=0.000000D+00 E= 1.127370D+00 MO Center= 4.2D-01, -1.7D-01, 2.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 8.303770 5 C s 95 7.135654 4 C s 149 -7.080799 6 C s 91 -6.105111 4 C s 119 -3.873344 5 C px 92 -3.792560 4 C px 145 -3.555941 6 C s 41 -3.188054 2 N s 340 3.201124 13 C py 146 2.752801 6 C px Vector 175 Occ=0.000000D+00 E= 1.139186D+00 MO Center= 7.8D-01, -2.5D-01, 5.9D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 13.333435 6 C s 172 -12.770167 7 C s 226 10.121926 9 C s 118 -8.894389 5 C s 91 8.848689 4 C s 146 -7.907888 6 C px 95 7.687665 4 C s 149 -6.999625 6 C s 174 6.957949 7 C py 334 -6.824995 13 C s Vector 176 Occ=0.000000D+00 E= 1.156348D+00 MO Center= 2.7D-01, 6.4D-01, 1.3D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.000790 4 C s 149 -14.973621 6 C s 172 -11.405440 7 C s 226 9.610811 9 C s 178 -6.048721 7 C py 118 -6.007536 5 C s 91 5.923618 4 C s 173 5.379184 7 C px 227 5.094959 9 C px 231 5.036846 9 C px Vector 177 Occ=0.000000D+00 E= 1.161092D+00 MO Center= -6.5D-02, -5.9D-02, -5.9D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 9.501062 13 C s 227 7.153490 9 C px 172 -6.166453 7 C s 173 4.177546 7 C px 174 -4.182864 7 C py 118 3.981605 5 C s 229 3.763665 9 C pz 145 -3.628844 6 C s 91 -3.111206 4 C s 336 3.074065 13 C py Vector 178 Occ=0.000000D+00 E= 1.191665D+00 MO Center= -2.7D-01, 3.8D-01, -4.9D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 13.248585 9 C s 172 -10.459297 7 C s 334 -5.356795 13 C s 91 4.784819 4 C s 95 -4.788081 4 C s 173 4.717672 7 C px 335 -4.457868 13 C px 227 4.406660 9 C px 149 3.415779 6 C s 118 -3.254197 5 C s Vector 179 Occ=0.000000D+00 E= 1.204076D+00 MO Center= 1.3D-02, -3.0D-01, -9.5D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 6.304809 6 C s 172 -4.178070 7 C s 311 -3.601751 12 O s 91 3.279908 4 C s 149 -3.159004 6 C s 95 3.111061 4 C s 226 3.075441 9 C s 334 -3.021691 13 C s 257 2.993415 10 N s 118 -2.876185 5 C s Vector 180 Occ=0.000000D+00 E= 1.214361D+00 MO Center= -8.4D-02, 8.1D-02, -1.1D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 11.278570 5 C s 145 -11.315239 6 C s 120 4.474487 5 C py 146 4.045137 6 C px 92 -4.014638 4 C px 336 3.604407 13 C py 174 -3.248341 7 C py 41 -3.129710 2 N s 253 2.980293 10 N s 227 2.648391 9 C px Vector 181 Occ=0.000000D+00 E= 1.224135D+00 MO Center= -1.0D-01, -5.0D-01, -8.7D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.978423 4 C s 149 -12.681416 6 C s 118 10.519056 5 C s 91 -9.932097 4 C s 145 -7.683614 6 C s 41 -6.371042 2 N s 120 4.821138 5 C py 231 4.718985 9 C px 178 -4.674310 7 C py 226 3.990047 9 C s Vector 182 Occ=0.000000D+00 E= 1.225651D+00 MO Center= -4.8D-01, -6.5D-01, -1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -10.849654 6 C s 95 10.425147 4 C s 37 -5.470820 2 N s 145 -4.976368 6 C s 177 4.936353 7 C px 118 4.254141 5 C s 340 4.020965 13 C py 14 3.412989 1 O s 41 -3.239494 2 N s 124 3.160835 5 C py Vector 183 Occ=0.000000D+00 E= 1.235906D+00 MO Center= -2.4D-01, 1.6D-01, 1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.468387 4 C s 172 -5.489653 7 C s 149 -5.197272 6 C s 334 4.655411 13 C s 145 3.202157 6 C s 226 3.157282 9 C s 118 -3.130139 5 C s 340 3.073704 13 C py 311 -2.904688 12 O s 365 -2.404039 14 O s Vector 184 Occ=0.000000D+00 E= 1.242044D+00 MO Center= 3.9D-01, 6.2D-01, 4.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.977802 4 C s 311 3.521016 12 O s 334 -3.266053 13 C s 95 3.004220 4 C s 149 -2.977348 6 C s 14 2.670405 1 O s 93 2.594937 4 C py 203 -2.560452 8 O s 227 2.554127 9 C px 118 -2.445070 5 C s Vector 185 Occ=0.000000D+00 E= 1.252779D+00 MO Center= 7.2D-01, 8.8D-01, 4.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -14.484901 6 C s 95 14.059576 4 C s 172 -9.143933 7 C s 178 -8.332501 7 C py 232 7.840045 9 C py 257 -4.665660 10 N s 203 4.211323 8 O s 231 4.212916 9 C px 365 4.104538 14 O s 118 3.591515 5 C s Vector 186 Occ=0.000000D+00 E= 1.255091D+00 MO Center= -4.0D-01, -1.2D+00, -2.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.510918 6 C s 118 -8.996022 5 C s 91 8.631438 4 C s 149 -7.695448 6 C s 95 6.628392 4 C s 334 -6.003799 13 C s 37 -4.178320 2 N s 172 -3.969545 7 C s 146 -3.589966 6 C px 231 3.551717 9 C px Vector 187 Occ=0.000000D+00 E= 1.256089D+00 MO Center= -2.6D-01, -1.0D+00, -3.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -9.861192 5 C s 91 9.288447 4 C s 145 7.507490 6 C s 172 -3.620246 7 C s 340 3.573899 13 C py 146 -3.401721 6 C px 92 3.325907 4 C px 119 3.218577 5 C px 120 -3.196766 5 C py 334 -3.194856 13 C s Vector 188 Occ=0.000000D+00 E= 1.264911D+00 MO Center= -2.3D-01, -4.7D-01, -3.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 5.838931 9 C s 173 5.080352 7 C px 149 -4.814876 6 C s 227 4.455789 9 C px 95 4.203625 4 C s 177 3.924566 7 C px 92 -3.548166 4 C px 203 -3.359889 8 O s 257 3.362422 10 N s 172 -3.113903 7 C s Vector 189 Occ=0.000000D+00 E= 1.277152D+00 MO Center= 4.2D-01, 2.1D-01, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.818431 6 C s 149 -5.593539 6 C s 118 -5.322551 5 C s 95 5.195055 4 C s 119 -4.989360 5 C px 203 -4.358310 8 O s 68 4.327509 3 O s 174 4.328583 7 C py 120 -4.165606 5 C py 14 -4.117752 1 O s Vector 190 Occ=0.000000D+00 E= 1.279786D+00 MO Center= 8.8D-01, 6.5D-01, 4.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -15.205324 6 C s 95 14.203523 4 C s 231 6.538711 9 C px 14 4.765440 1 O s 233 4.746577 9 C pz 178 -4.711084 7 C py 179 -4.194295 7 C pz 145 -4.159987 6 C s 340 3.929806 13 C py 365 3.943505 14 O s Vector 191 Occ=0.000000D+00 E= 1.287266D+00 MO Center= -2.0D-01, 3.7D-02, 3.3D-03, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.359179 4 C s 149 -15.418891 6 C s 145 8.646186 6 C s 340 6.158604 13 C py 178 -5.418303 7 C py 284 5.104122 11 O s 257 -4.892671 10 N s 91 -4.722461 4 C s 177 3.977368 7 C px 120 -3.903433 5 C py Vector 192 Occ=0.000000D+00 E= 1.305825D+00 MO Center= -4.9D-01, 1.1D-01, -1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -13.386367 6 C s 95 13.018452 4 C s 226 -7.437287 9 C s 172 6.940109 7 C s 173 -5.527214 7 C px 284 -4.914539 11 O s 231 4.869103 9 C px 227 -4.617632 9 C px 340 4.620068 13 C py 93 4.125824 4 C py Vector 193 Occ=0.000000D+00 E= 1.312555D+00 MO Center= -5.3D-01, -5.9D-02, 3.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.057763 6 C s 118 -8.804949 5 C s 172 -8.135058 7 C s 257 6.310572 10 N s 95 -5.690354 4 C s 120 -4.931056 5 C py 149 4.844648 6 C s 146 -4.712194 6 C px 91 4.214581 4 C s 232 -3.880903 9 C py Vector 194 Occ=0.000000D+00 E= 1.313491D+00 MO Center= -3.1D-01, -5.9D-01, -3.0D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.430631 4 C s 149 -9.175464 6 C s 172 7.936966 7 C s 226 -7.812423 9 C s 118 7.623923 5 C s 173 -5.693564 7 C px 227 -5.675497 9 C px 68 -5.392526 3 O s 91 -5.243675 4 C s 253 4.097449 10 N s Vector 195 Occ=0.000000D+00 E= 1.328018D+00 MO Center= 3.8D-02, 7.0D-01, -1.0D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -8.590859 12 O s 284 8.292916 11 O s 334 -7.841540 13 C s 365 6.729826 14 O s 258 5.384146 10 N px 172 5.045748 7 C s 149 -4.559177 6 C s 254 4.332978 10 N px 95 4.193179 4 C s 256 4.164936 10 N pz Vector 196 Occ=0.000000D+00 E= 1.329742D+00 MO Center= -1.6D-01, -9.0D-03, -1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -17.993255 6 C s 95 17.837307 4 C s 257 -6.335353 10 N s 311 6.241780 12 O s 178 -5.841946 7 C py 232 5.414252 9 C py 177 4.621576 7 C px 227 4.336227 9 C px 147 -4.163991 6 C py 340 4.135182 13 C py Vector 197 Occ=0.000000D+00 E= 1.337369D+00 MO Center= -2.7D-01, -2.9D-01, -1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -8.472326 5 C s 14 8.112608 1 O s 68 -7.429396 3 O s 149 7.391359 6 C s 311 -6.981995 12 O s 92 6.431807 4 C px 226 -6.181274 9 C s 42 -6.138451 2 N px 95 -6.073549 4 C s 172 5.743329 7 C s Vector 198 Occ=0.000000D+00 E= 1.347888D+00 MO Center= 1.1D-01, 2.3D-01, 2.7D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.350859 13 C s 172 6.125727 7 C s 228 5.083452 9 C py 174 -4.560869 7 C py 118 -4.493721 5 C s 41 4.400120 2 N s 92 4.111711 4 C px 145 -3.940950 6 C s 253 -3.821213 10 N s 97 3.681919 4 C py Vector 199 Occ=0.000000D+00 E= 1.359699D+00 MO Center= -8.0D-01, -1.2D-01, -2.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.957429 4 C s 149 -13.302944 6 C s 232 6.315570 9 C py 14 6.049612 1 O s 178 -5.736480 7 C py 257 -5.480584 10 N s 118 -5.311423 5 C s 340 4.564179 13 C py 41 -4.386490 2 N s 43 4.186017 2 N py Vector 200 Occ=0.000000D+00 E= 1.365485D+00 MO Center= 3.5D-01, -5.4D-01, -7.5D-03, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 14.801041 7 C s 227 -9.138239 9 C px 226 -6.504752 9 C s 145 -6.224697 6 C s 334 -6.247006 13 C s 95 -5.430462 4 C s 173 -5.405758 7 C px 149 4.817410 6 C s 254 3.698141 10 N px 14 -3.578045 1 O s Vector 201 Occ=0.000000D+00 E= 1.386037D+00 MO Center= 3.9D-01, 1.2D-01, 8.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 11.826155 5 C s 145 -9.410611 6 C s 172 7.843006 7 C s 92 -5.384096 4 C px 226 -5.410603 9 C s 14 -4.510075 1 O s 120 4.435044 5 C py 146 4.155674 6 C px 311 -3.709193 12 O s 68 3.516892 3 O s Vector 202 Occ=0.000000D+00 E= 1.395611D+00 MO Center= -6.6D-01, 5.9D-02, -4.0D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 7.669978 9 C px 172 -5.982848 7 C s 149 -5.913527 6 C s 68 -5.626925 3 O s 95 5.263797 4 C s 41 5.131250 2 N s 340 4.982286 13 C py 42 -4.788403 2 N px 253 4.760874 10 N s 284 -4.501345 11 O s Vector 203 Occ=0.000000D+00 E= 1.398625D+00 MO Center= -8.6D-02, -5.6D-01, -1.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 14.358369 6 C s 118 -9.716834 5 C s 37 8.434716 2 N s 172 -7.457611 7 C s 93 6.853887 4 C py 120 -6.603039 5 C py 41 5.961274 2 N s 146 -5.430264 6 C px 334 -5.274493 13 C s 91 4.772461 4 C s Vector 204 Occ=0.000000D+00 E= 1.411498D+00 MO Center= 6.1D-01, -1.2D-01, -7.9D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.704992 4 C s 334 -5.422420 13 C s 118 4.954773 5 C s 145 -4.965508 6 C s 93 4.291754 4 C py 147 4.230561 6 C py 172 -3.234277 7 C s 284 3.214079 11 O s 119 3.170709 5 C px 38 3.071691 2 N px Vector 205 Occ=0.000000D+00 E= 1.417195D+00 MO Center= 2.6D-02, 8.9D-02, 2.3D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -4.527393 13 C s 257 4.485926 10 N s 340 -4.010569 13 C py 365 3.970924 14 O s 41 -3.681522 2 N s 145 -3.013937 6 C s 68 2.838071 3 O s 172 2.802629 7 C s 311 -2.795707 12 O s 254 2.679562 10 N px Vector 206 Occ=0.000000D+00 E= 1.436937D+00 MO Center= 2.5D-01, -1.1D-01, 5.1D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 11.460024 13 C s 226 -7.783828 9 C s 14 6.065939 1 O s 93 -5.233649 4 C py 68 -4.856799 3 O s 42 -4.668911 2 N px 43 3.695042 2 N py 91 -3.636780 4 C s 173 -3.441645 7 C px 335 3.447242 13 C px Vector 207 Occ=0.000000D+00 E= 1.446102D+00 MO Center= 1.5D-01, 1.2D+00, 4.5D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 -6.901551 9 C py 91 6.539773 4 C s 334 -6.335424 13 C s 14 5.713612 1 O s 311 -5.663719 12 O s 119 5.563423 5 C px 147 5.347812 6 C py 253 5.212002 10 N s 340 5.206100 13 C py 174 4.933611 7 C py Vector 208 Occ=0.000000D+00 E= 1.464611D+00 MO Center= 6.0D-02, -7.5D-01, -3.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 10.086154 5 C s 226 -4.922386 9 C s 92 -4.819563 4 C px 42 3.833292 2 N px 41 -3.419383 2 N s 68 3.292902 3 O s 120 3.302498 5 C py 147 3.205400 6 C py 257 3.111839 10 N s 173 -2.996898 7 C px Vector 209 Occ=0.000000D+00 E= 1.480038D+00 MO Center= 3.0D-01, -3.9D-01, 3.8D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 10.010199 4 C s 68 7.521003 3 O s 172 -7.477822 7 C s 147 5.782015 6 C py 42 5.399200 2 N px 145 5.263959 6 C s 119 4.814000 5 C px 334 -4.503885 13 C s 174 4.320374 7 C py 284 -4.176120 11 O s Vector 210 Occ=0.000000D+00 E= 1.489337D+00 MO Center= 9.0D-01, -1.4D-01, 2.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 119 13.863538 5 C px 92 13.491629 4 C px 91 11.938420 4 C s 147 11.838677 6 C py 95 10.174599 4 C s 172 -9.496843 7 C s 118 -9.371800 5 C s 149 -8.794534 6 C s 173 -7.933045 7 C px 174 7.356779 7 C py Vector 211 Occ=0.000000D+00 E= 1.501324D+00 MO Center= 3.8D-01, -4.9D-01, -1.2D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.618872 13 C s 145 -7.834685 6 C s 149 6.439646 6 C s 95 -6.191430 4 C s 337 4.004708 13 C pz 227 3.603510 9 C px 174 -3.122008 7 C py 228 3.065061 9 C py 232 -3.056171 9 C py 146 2.909430 6 C px Vector 212 Occ=0.000000D+00 E= 1.506111D+00 MO Center= 4.2D-01, -7.6D-01, -3.8D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 18.741491 13 C s 93 -10.444728 4 C py 95 8.856933 4 C s 91 -8.675710 4 C s 149 -8.695149 6 C s 92 6.332667 4 C px 145 -5.565853 6 C s 120 5.391902 5 C py 172 -4.471971 7 C s 336 -4.475441 13 C py Vector 213 Occ=0.000000D+00 E= 1.520633D+00 MO Center= 1.0D-01, -1.6D-01, 1.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 14.842409 9 C s 173 10.769319 7 C px 118 -10.176274 5 C s 172 -9.604846 7 C s 227 7.747372 9 C px 95 6.937758 4 C s 334 5.611831 13 C s 147 -5.554074 6 C py 149 -5.253311 6 C s 92 5.085029 4 C px Vector 214 Occ=0.000000D+00 E= 1.525881D+00 MO Center= 5.4D-02, -1.5D-01, -5.1D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 11.187324 9 C s 41 7.555755 2 N s 284 6.627310 11 O s 334 -6.345667 13 C s 68 -6.095668 3 O s 336 -5.508761 13 C py 91 -5.182300 4 C s 337 -4.728169 13 C pz 257 -4.438359 10 N s 258 3.921156 10 N px Vector 215 Occ=0.000000D+00 E= 1.542748D+00 MO Center= 3.0D-01, -2.6D-01, -7.2D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.725799 7 C s 91 -6.521558 4 C s 118 6.483231 5 C s 227 -5.517050 9 C px 334 -4.937914 13 C s 119 -4.904681 5 C px 149 -4.008801 6 C s 95 3.894688 4 C s 92 -3.239919 4 C px 150 3.240867 6 C px Vector 216 Occ=0.000000D+00 E= 1.547617D+00 MO Center= 3.9D-02, 2.2D-01, -4.9D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -10.234240 6 C s 95 9.459513 4 C s 145 8.083487 6 C s 91 5.590868 4 C s 334 -5.575522 13 C s 172 -4.988311 7 C s 231 4.089535 9 C px 118 -4.033932 5 C s 120 -3.428460 5 C py 174 3.433117 7 C py Vector 217 Occ=0.000000D+00 E= 1.553788D+00 MO Center= 2.6D-01, -1.2D-01, 1.7D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 12.684671 13 C s 226 -10.029343 9 C s 93 -7.084465 4 C py 147 5.369408 6 C py 95 5.276648 4 C s 337 5.223222 13 C pz 149 -5.165416 6 C s 335 5.040715 13 C px 173 -4.630061 7 C px 119 4.536996 5 C px Vector 218 Occ=0.000000D+00 E= 1.573397D+00 MO Center= 2.9D-02, -2.7D-01, -9.4D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.067206 9 C s 172 -8.199939 7 C s 118 -8.022020 5 C s 173 7.131499 7 C px 227 6.412078 9 C px 149 6.101633 6 C s 95 -6.051487 4 C s 257 4.039071 10 N s 147 -3.123166 6 C py 177 -2.922286 7 C px Vector 219 Occ=0.000000D+00 E= 1.593178D+00 MO Center= 9.2D-01, 9.5D-03, 3.2D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.795036 4 C s 118 -7.790308 5 C s 150 -5.093204 6 C px 227 4.939883 9 C px 172 -4.836159 7 C s 119 4.604312 5 C px 95 -4.150438 4 C s 334 4.125308 13 C s 336 4.015295 13 C py 68 3.696924 3 O s Vector 220 Occ=0.000000D+00 E= 1.608581D+00 MO Center= -3.5D-01, 9.5D-01, -1.5D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.849160 13 C s 145 -7.310353 6 C s 91 -6.060159 4 C s 284 -5.625687 11 O s 227 5.318150 9 C px 118 4.658754 5 C s 173 4.566825 7 C px 257 4.385752 10 N s 174 -3.722540 7 C py 149 -3.551484 6 C s Vector 221 Occ=0.000000D+00 E= 1.615504D+00 MO Center= 8.8D-01, 5.7D-01, 4.7D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 11.825688 4 C s 172 -7.774769 7 C s 227 7.324866 9 C px 336 6.942310 13 C py 95 5.170911 4 C s 41 -4.869468 2 N s 149 -4.538269 6 C s 401 -3.984608 17 H s 118 -3.950814 5 C s 37 -3.225107 2 N s Vector 222 Occ=0.000000D+00 E= 1.631926D+00 MO Center= 1.3D-01, -2.8D-01, 6.3D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -7.856218 9 C s 172 7.790708 7 C s 334 6.871095 13 C s 118 4.176360 5 C s 411 -3.860850 18 H s 149 3.705263 6 C s 146 3.454639 6 C px 145 -3.151622 6 C s 173 -2.939760 7 C px 391 -2.735499 16 H s Vector 223 Occ=0.000000D+00 E= 1.649433D+00 MO Center= 2.4D-01, -1.9D-01, -1.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.747775 6 C s 284 4.302772 11 O s 68 4.012722 3 O s 334 -3.693679 13 C s 258 3.601584 10 N px 150 -3.522577 6 C px 42 3.225320 2 N px 257 -3.225830 10 N s 177 3.129594 7 C px 172 -3.058509 7 C s Vector 224 Occ=0.000000D+00 E= 1.679584D+00 MO Center= 2.2D-01, -5.5D-01, -2.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.632520 6 C s 95 -5.167254 4 C s 91 -3.901507 4 C s 365 -3.544143 14 O s 177 -3.300339 7 C px 226 2.766404 9 C s 150 2.682753 6 C px 336 -2.613665 13 C py 391 -2.570577 16 H s 334 2.304527 13 C s Vector 225 Occ=0.000000D+00 E= 1.702747D+00 MO Center= -9.0D-03, 1.5D-01, -1.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.826834 4 C s 361 -3.137927 14 O s 226 3.025572 9 C s 334 -2.506474 13 C s 149 -2.065492 6 C s 124 -1.732697 5 C py 232 1.706957 9 C py 255 1.690712 10 N py 95 1.588338 4 C s 340 -1.515283 13 C py Vector 226 Occ=0.000000D+00 E= 1.714099D+00 MO Center= -1.5D-01, -1.1D+00, -2.6D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.934113 7 C s 226 -4.645450 9 C s 68 -3.373828 3 O s 381 2.739020 15 H s 124 2.703208 5 C py 123 -2.534037 5 C px 118 -2.358132 5 C s 42 -2.272383 2 N px 340 2.131226 13 C py 14 2.094063 1 O s Vector 227 Occ=0.000000D+00 E= 1.729900D+00 MO Center= 4.8D-01, 1.3D+00, 6.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 10.703785 10 N s 91 8.078152 4 C s 172 -6.706320 7 C s 336 5.225689 13 C py 232 -5.052011 9 C py 253 4.979672 10 N s 311 -4.202758 12 O s 334 -4.046533 13 C s 145 3.876433 6 C s 228 -3.733092 9 C py Vector 228 Occ=0.000000D+00 E= 1.740107D+00 MO Center= -5.9D-01, 4.6D-02, -1.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.345206 6 C s 95 -5.242464 4 C s 411 -4.504689 18 H s 91 3.843893 4 C s 335 -3.575525 13 C px 145 3.554432 6 C s 410 -3.460503 18 H s 150 -3.078445 6 C px 231 -2.979844 9 C px 233 -2.842474 9 C pz Vector 229 Occ=0.000000D+00 E= 1.754392D+00 MO Center= 1.5D-01, -3.4D-01, 1.9D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 4.090411 10 N s 68 3.976101 3 O s 226 -3.842077 9 C s 149 -3.744312 6 C s 120 3.088636 5 C py 95 3.030825 4 C s 311 -2.998641 12 O s 41 -2.898985 2 N s 380 2.890871 15 H s 124 2.875867 5 C py Vector 230 Occ=0.000000D+00 E= 1.783776D+00 MO Center= -3.1D-01, 2.3D-01, 4.0D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.531098 4 C s 149 -4.413066 6 C s 257 -3.762369 10 N s 118 3.660211 5 C s 37 -3.480885 2 N s 232 2.322683 9 C py 92 -2.221236 4 C px 311 2.103239 12 O s 421 -1.884242 19 H s 336 1.870650 13 C py Vector 231 Occ=0.000000D+00 E= 1.795452D+00 MO Center= -2.0D-01, -1.0D+00, -3.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.398044 2 N s 93 4.905645 4 C py 284 4.600762 11 O s 334 -4.605085 13 C s 41 3.609337 2 N s 257 -3.331288 10 N s 92 3.019736 4 C px 97 2.740512 4 C py 14 -2.627764 1 O s 335 -2.465172 13 C px Vector 232 Occ=0.000000D+00 E= 1.809353D+00 MO Center= -2.2D-02, 5.0D-01, 3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.326008 13 C s 91 -9.000982 4 C s 257 -8.811378 10 N s 226 -8.682957 9 C s 95 7.859835 4 C s 41 -7.510855 2 N s 311 7.441755 12 O s 149 -6.439780 6 C s 118 5.693202 5 C s 14 5.190159 1 O s Vector 233 Occ=0.000000D+00 E= 1.816111D+00 MO Center= -1.6D-01, -2.5D-01, -1.1D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 11.044810 9 C s 172 -9.180692 7 C s 41 5.529787 2 N s 91 -4.499099 4 C s 257 -4.071491 10 N s 95 -3.690574 4 C s 149 3.551925 6 C s 227 3.511189 9 C px 173 3.481655 7 C px 228 2.972403 9 C py Vector 234 Occ=0.000000D+00 E= 1.830693D+00 MO Center= -6.9D-01, -1.7D+00, -4.6D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 15.799140 2 N s 226 -9.699424 9 C s 14 -7.259326 1 O s 68 -6.043626 3 O s 95 -5.859530 4 C s 334 5.595031 13 C s 97 5.560778 4 C py 149 4.983118 6 C s 145 -4.540488 6 C s 172 4.337231 7 C s Vector 235 Occ=0.000000D+00 E= 1.839512D+00 MO Center= -2.9D-01, 1.3D+00, 4.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 12.363256 4 C s 257 -12.040532 10 N s 118 -7.962193 5 C s 284 7.706247 11 O s 253 6.873096 10 N s 334 -6.851819 13 C s 41 -5.749372 2 N s 232 5.598440 9 C py 145 5.401675 6 C s 174 5.148755 7 C py Vector 236 Occ=0.000000D+00 E= 1.854246D+00 MO Center= 8.5D-01, -1.3D-01, 1.9D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 17.816309 5 C s 145 -15.377936 6 C s 91 -13.408311 4 C s 172 10.611496 7 C s 37 4.097970 2 N s 95 -3.326376 4 C s 199 -3.263729 8 O s 92 -3.205321 4 C px 226 -3.196490 9 C s 93 2.965141 4 C py Vector 237 Occ=0.000000D+00 E= 1.864530D+00 MO Center= -3.6D-01, 1.9D-01, 9.7D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -8.724446 10 N s 91 8.286573 4 C s 118 -7.083593 5 C s 226 6.791781 9 C s 227 -5.209559 9 C px 14 -5.137980 1 O s 253 -4.464077 10 N s 232 3.793956 9 C py 255 3.717308 10 N py 145 3.644758 6 C s Vector 238 Occ=0.000000D+00 E= 1.880700D+00 MO Center= -3.3D-02, 7.2D-01, 2.9D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 7.155617 12 O s 284 -5.419669 11 O s 41 4.639577 2 N s 227 -4.540956 9 C px 258 -4.144309 10 N px 173 -4.048688 7 C px 336 -3.765202 13 C py 257 -3.450652 10 N s 93 -3.398656 4 C py 260 -3.248543 10 N pz Vector 239 Occ=0.000000D+00 E= 1.886235D+00 MO Center= -8.9D-02, 1.1D-01, -1.5D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.233190 4 C s 149 -4.690871 6 C s 93 3.749633 4 C py 145 3.587594 6 C s 91 -3.366279 4 C s 92 -3.323117 4 C px 172 -3.336344 7 C s 311 -3.337204 12 O s 226 3.275705 9 C s 336 3.143748 13 C py Vector 240 Occ=0.000000D+00 E= 1.923085D+00 MO Center= -4.7D-01, -1.3D+00, -4.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.081178 1 O s 68 -7.804687 3 O s 42 -5.869192 2 N px 145 -4.589413 6 C s 43 4.385449 2 N py 228 2.957037 9 C py 253 -2.797679 10 N s 311 2.766272 12 O s 64 2.580051 3 O s 284 -2.521672 11 O s Vector 241 Occ=0.000000D+00 E= 1.940175D+00 MO Center= -2.6D-01, -7.1D-01, -8.8D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 11.978164 6 C s 118 -9.086663 5 C s 68 -8.263295 3 O s 14 6.866933 1 O s 334 -6.464764 13 C s 257 6.351841 10 N s 91 6.218026 4 C s 42 -6.150459 2 N px 95 5.737006 4 C s 149 -5.564013 6 C s Vector 242 Occ=0.000000D+00 E= 1.956467D+00 MO Center= 1.6D-01, 1.3D-01, 2.2D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 19.288950 6 C s 118 -17.115713 5 C s 334 -9.588756 13 C s 172 -9.132614 7 C s 311 9.060352 12 O s 93 8.028195 4 C py 41 7.608488 2 N s 284 -7.208090 11 O s 120 -6.908977 5 C py 91 6.573070 4 C s Vector 243 Occ=0.000000D+00 E= 1.973483D+00 MO Center= -3.8D-01, 4.0D-01, 9.8D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 9.643574 7 C s 118 9.431531 5 C s 145 -9.137459 6 C s 226 -7.298830 9 C s 254 4.493909 10 N px 284 -4.218096 11 O s 92 -4.077457 4 C px 253 3.996676 10 N s 146 3.705196 6 C px 93 -3.581845 4 C py Vector 244 Occ=0.000000D+00 E= 1.996044D+00 MO Center= 4.2D-01, 7.2D-01, 4.3D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.090526 5 C s 149 3.203754 6 C s 255 3.210276 10 N py 37 3.062053 2 N s 227 -2.992350 9 C px 91 -2.933494 4 C s 95 -2.373536 4 C s 380 -2.234724 15 H s 177 -2.108282 7 C px 228 2.078998 9 C py Vector 245 Occ=0.000000D+00 E= 1.997363D+00 MO Center= 7.7D-01, 5.3D-01, 3.4D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.997329 5 C s 334 -5.286530 13 C s 226 5.118281 9 C s 257 -4.903504 10 N s 336 3.948711 13 C py 93 3.688387 4 C py 145 -3.612244 6 C s 92 -3.218117 4 C px 14 2.880149 1 O s 172 -2.702627 7 C s Vector 246 Occ=0.000000D+00 E= 2.012921D+00 MO Center= -5.0D-01, -3.3D-01, -4.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.598115 13 C s 118 -5.390243 5 C s 228 5.321220 9 C py 226 -5.186269 9 C s 229 3.930821 9 C pz 336 3.593782 13 C py 38 -3.448611 2 N px 365 2.866118 14 O s 14 -2.668242 1 O s 254 -2.667778 10 N px Vector 247 Occ=0.000000D+00 E= 2.030254D+00 MO Center= -1.8D-01, -4.8D-01, -2.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 8.169049 5 C s 334 5.577357 13 C s 226 -4.096661 9 C s 227 3.664492 9 C px 41 3.438743 2 N s 92 -3.208469 4 C px 145 -3.210186 6 C s 14 -3.087157 1 O s 172 -2.886195 7 C s 37 -2.847360 2 N s Vector 248 Occ=0.000000D+00 E= 2.059411D+00 MO Center= -2.9D-01, 1.4D+00, 4.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 9.065679 7 C s 227 -9.095585 9 C px 37 4.684214 2 N s 255 4.664129 10 N py 173 -4.500720 7 C px 334 -4.455721 13 C s 256 3.930930 10 N pz 307 -3.708679 12 O s 253 -3.340975 10 N s 92 3.218504 4 C px Vector 249 Occ=0.000000D+00 E= 2.080921D+00 MO Center= -4.4D-01, -4.1D-01, -6.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.460649 6 C s 226 6.830504 9 C s 172 -6.037694 7 C s 91 -4.890558 4 C s 228 -4.723868 9 C py 92 -4.081287 4 C px 334 -3.878261 13 C s 174 3.810191 7 C py 336 -3.319766 13 C py 10 -3.266765 1 O s Vector 250 Occ=0.000000D+00 E= 2.092938D+00 MO Center= -1.9D-01, -8.0D-01, -2.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 12.780802 7 C s 145 -10.392269 6 C s 226 -8.992601 9 C s 336 8.347232 13 C py 93 8.096195 4 C py 92 -7.285000 4 C px 118 6.575804 5 C s 174 -6.603319 7 C py 38 5.864849 2 N px 228 5.399068 9 C py Vector 251 Occ=0.000000D+00 E= 2.116638D+00 MO Center= -1.1D-01, 9.3D-01, 3.2D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 4.693138 13 C py 226 -4.190092 9 C s 334 -4.079697 13 C s 91 3.627945 4 C s 253 3.450352 10 N s 257 -3.269366 10 N s 93 3.151561 4 C py 254 3.147822 10 N px 307 -2.808443 12 O s 335 -2.488489 13 C px Vector 252 Occ=0.000000D+00 E= 2.144740D+00 MO Center= 3.3D-01, -3.4D-02, -5.5D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.278122 13 C s 95 4.841309 4 C s 149 -4.571663 6 C s 93 -2.928702 4 C py 226 -2.788086 9 C s 118 -2.743033 5 C s 92 2.027196 4 C px 232 1.978283 9 C py 380 1.929584 15 H s 38 -1.848324 2 N px Vector 253 Occ=0.000000D+00 E= 2.162847D+00 MO Center= 1.2D-01, -1.1D+00, -1.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.917272 7 C s 145 -8.087473 6 C s 37 -7.705756 2 N s 118 7.025338 5 C s 227 -5.126806 9 C px 95 -4.186068 4 C s 146 3.838891 6 C px 120 3.779862 5 C py 149 3.693955 6 C s 226 -3.639233 9 C s Vector 254 Occ=0.000000D+00 E= 2.172733D+00 MO Center= 9.7D-02, 7.2D-01, 2.7D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.690302 7 C s 334 -5.035619 13 C s 227 -4.887184 9 C px 91 4.219099 4 C s 226 -3.587646 9 C s 37 -3.483889 2 N s 173 -3.333785 7 C px 149 3.072619 6 C s 95 -2.947839 4 C s 253 2.189267 10 N s Vector 255 Occ=0.000000D+00 E= 2.185307D+00 MO Center= 1.2D-01, -1.1D+00, -5.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 9.078476 4 C px 118 -7.590428 5 C s 39 4.919438 2 N py 37 4.883321 2 N s 119 4.795489 5 C px 336 -4.116174 13 C py 334 4.056548 13 C s 172 -2.855584 7 C s 93 -2.543015 4 C py 95 2.502271 4 C s Vector 256 Occ=0.000000D+00 E= 2.196737D+00 MO Center= -2.1D-02, 1.5D+00, 4.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.183278 9 C s 253 -8.970007 10 N s 334 -8.271011 13 C s 227 -5.121232 9 C px 145 4.337680 6 C s 280 3.242474 11 O s 174 3.214759 7 C py 229 -2.801890 9 C pz 118 -2.629780 5 C s 255 2.590490 10 N py Vector 257 Occ=0.000000D+00 E= 2.254093D+00 MO Center= -4.7D-01, -5.4D-01, -5.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.593245 4 C s 37 -4.886668 2 N s 336 4.893410 13 C py 172 -3.562107 7 C s 149 3.399881 6 C s 95 -3.276210 4 C s 380 -3.084132 15 H s 390 2.400843 16 H s 131 -2.324058 5 C d -2 227 2.228218 9 C px Vector 258 Occ=0.000000D+00 E= 2.270561D+00 MO Center= -8.3D-01, -1.9D+00, -6.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 4.044375 9 C s 91 -2.759108 4 C s 253 -2.278703 10 N s 149 1.876254 6 C s 334 -1.863000 13 C s 336 -1.717685 13 C py 95 -1.654824 4 C s 118 1.445829 5 C s 37 1.349942 2 N s 280 1.042776 11 O s Vector 259 Occ=0.000000D+00 E= 2.311390D+00 MO Center= -3.8D-02, 4.9D-01, 2.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.055967 4 C s 149 -4.854846 6 C s 95 4.574044 4 C s 334 -4.057678 13 C s 336 3.950852 13 C py 172 -3.834683 7 C s 253 3.817691 10 N s 228 -3.601270 9 C py 145 3.522130 6 C s 174 3.038966 7 C py Vector 260 Occ=0.000000D+00 E= 2.343198D+00 MO Center= -4.7D-01, 1.1D+00, -2.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 1.837617 13 C py 227 -1.682167 9 C px 172 1.635355 7 C s 363 -1.607217 14 O py 365 1.515096 14 O s 340 -1.447742 13 C py 118 1.395724 5 C s 145 -1.386927 6 C s 258 -1.332051 10 N px 226 -1.321455 9 C s Vector 261 Occ=0.000000D+00 E= 2.379601D+00 MO Center= -3.5D-01, 1.0D-01, -4.5D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.259597 7 C s 145 -4.770075 6 C s 149 4.210864 6 C s 95 -3.575709 4 C s 228 3.574585 9 C py 253 -3.497193 10 N s 334 3.334438 13 C s 227 -3.251883 9 C px 118 2.634299 5 C s 174 -2.297674 7 C py Vector 262 Occ=0.000000D+00 E= 2.413600D+00 MO Center= -9.0D-01, -2.0D-01, -2.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.382182 13 C s 361 -2.683965 14 O s 227 -2.085833 9 C px 172 1.922631 7 C s 337 -1.923973 13 C pz 91 -1.861223 4 C s 118 1.831834 5 C s 173 -1.752750 7 C px 226 -1.726510 9 C s 149 1.688960 6 C s Vector 263 Occ=0.000000D+00 E= 2.445806D+00 MO Center= 7.8D-01, 5.9D-01, 2.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.810422 13 C s 199 9.208438 8 O s 226 -7.449472 9 C s 91 -6.315656 4 C s 400 -6.229090 17 H s 118 5.184748 5 C s 390 -4.447833 16 H s 228 3.846093 9 C py 380 3.491125 15 H s 162 3.256605 6 C d 2 Vector 264 Occ=0.000000D+00 E= 2.487212D+00 MO Center= -3.8D-01, 5.0D-01, 2.5D-03, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.871917 6 C s 172 2.472396 7 C s 95 -2.414637 4 C s 178 1.569250 7 C py 232 -1.452095 9 C py 400 -1.458144 17 H s 226 -1.375311 9 C s 203 -1.185879 8 O s 231 -1.088293 9 C px 337 -1.057777 13 C pz Vector 265 Occ=0.000000D+00 E= 2.517051D+00 MO Center= -1.4D-01, 2.4D-01, -7.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 361 7.260403 14 O s 172 -5.383397 7 C s 149 -5.081916 6 C s 199 4.817121 8 O s 420 -4.273428 19 H s 337 4.226067 13 C pz 95 4.147633 4 C s 178 -2.853028 7 C py 364 2.789260 14 O pz 174 -2.772080 7 C py Vector 266 Occ=0.000000D+00 E= 2.546463D+00 MO Center= 1.3D+00, 1.3D+00, 7.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.882099 7 C s 199 -5.745118 8 O s 203 -5.044464 8 O s 95 -4.509948 4 C s 149 4.089872 6 C s 178 3.508623 7 C py 361 3.349656 14 O s 174 3.278809 7 C py 173 3.030987 7 C px 201 2.885482 8 O py Vector 267 Occ=0.000000D+00 E= 2.559647D+00 MO Center= -3.6D-01, 4.5D-01, -8.4D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.615401 4 C s 149 -7.653268 6 C s 226 6.542996 9 C s 336 -6.207654 13 C py 420 5.834205 19 H s 172 -5.217223 7 C s 92 3.978732 4 C px 199 3.936340 8 O s 253 -3.890772 10 N s 231 3.718553 9 C px Vector 268 Occ=0.000000D+00 E= 2.592270D+00 MO Center= 5.3D-01, 8.4D-01, 1.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.932079 7 C s 91 -6.967960 4 C s 334 5.920170 13 C s 226 -5.669481 9 C s 199 -4.301939 8 O s 400 4.252332 17 H s 420 3.366333 19 H s 361 -2.838584 14 O s 390 -2.615034 16 H s 145 -2.509376 6 C s Vector 269 Occ=0.000000D+00 E= 2.632039D+00 MO Center= 1.6D+00, 1.1D+00, 7.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.671532 7 C s 95 -3.846618 4 C s 390 -3.593319 16 H s 149 3.464145 6 C s 189 3.255519 7 C d 2 162 3.069800 6 C d 2 226 -3.011569 9 C s 200 -2.907489 8 O px 380 2.544358 15 H s 147 -2.376251 6 C py Vector 270 Occ=0.000000D+00 E= 2.701940D+00 MO Center= -5.9D-01, -1.3D+00, -3.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.507208 2 N s 10 -5.291570 1 O s 91 -5.237060 4 C s 334 4.902276 13 C s 118 4.648210 5 C s 253 4.257315 10 N s 280 -3.318859 11 O s 12 -3.077937 1 O py 39 -2.712182 2 N py 119 -2.316997 5 C px Vector 271 Occ=0.000000D+00 E= 2.718302D+00 MO Center= -2.0D-01, 8.9D-01, 6.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 -5.889997 12 O s 253 5.629449 10 N s 10 3.215931 1 O s 173 -2.919376 7 C px 255 2.816599 10 N py 257 -2.745755 10 N s 309 2.531292 12 O py 38 -2.479448 2 N px 227 -2.398870 9 C px 118 -2.354380 5 C s Vector 272 Occ=0.000000D+00 E= 2.723155D+00 MO Center= -1.5D+00, -5.5D-01, -3.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 7.599665 2 N s 149 6.274217 6 C s 95 -5.794221 4 C s 64 -5.705669 3 O s 253 -5.621718 10 N s 280 4.968841 11 O s 336 -4.478513 13 C py 65 -3.656270 3 O px 340 -3.209509 13 C py 91 -3.059979 4 C s Vector 273 Occ=0.000000D+00 E= 2.747178D+00 MO Center= -9.9D-01, 9.8D-01, 2.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.644681 4 C s 149 -8.969452 6 C s 172 -5.919861 7 C s 280 -5.897742 11 O s 254 -5.310726 10 N px 307 4.988934 12 O s 334 4.922183 13 C s 118 -4.811250 5 C s 227 4.529045 9 C px 256 -4.055214 10 N pz Vector 274 Occ=0.000000D+00 E= 2.782231D+00 MO Center= -3.1D-01, -1.1D+00, -2.1D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.573163 4 C s 149 -7.529422 6 C s 38 -5.413571 2 N px 10 4.683959 1 O s 64 -4.450588 3 O s 39 4.344055 2 N py 14 3.526312 1 O s 92 3.355065 4 C px 231 3.146983 9 C px 178 -2.962377 7 C py Vector 275 Occ=0.000000D+00 E= 2.822231D+00 MO Center= 1.7D-01, 2.7D-01, 2.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.162494 13 C s 95 -6.510795 4 C s 149 5.710569 6 C s 92 4.554990 4 C px 226 -4.433795 9 C s 39 3.407587 2 N py 93 -3.409660 4 C py 91 -3.379236 4 C s 38 -3.278446 2 N px 10 3.219748 1 O s Vector 276 Occ=0.000000D+00 E= 2.850022D+00 MO Center= -4.7D-02, -4.4D-02, 1.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.862037 10 N s 41 4.743950 2 N s 149 -4.462191 6 C s 334 3.756127 13 C s 95 2.695835 4 C s 226 -2.666826 9 C s 91 -2.241241 4 C s 390 -2.108300 16 H s 14 -2.050191 1 O s 284 -1.924027 11 O s Vector 277 Occ=0.000000D+00 E= 2.866563D+00 MO Center= -6.0D-01, -4.8D-01, -7.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.590592 2 N s 257 -6.207038 10 N s 68 -3.831846 3 O s 91 -3.849981 4 C s 95 3.844916 4 C s 149 -3.547404 6 C s 336 -3.324098 13 C py 284 2.805983 11 O s 340 2.514769 13 C py 97 2.451457 4 C py Vector 278 Occ=0.000000D+00 E= 2.929033D+00 MO Center= 1.6D+00, -3.2D-01, 4.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 -3.396252 2 N s 14 3.230584 1 O s 380 -3.221153 15 H s 334 -2.642061 13 C s 257 -2.361223 10 N s 91 2.135325 4 C s 390 -2.132055 16 H s 145 2.121057 6 C s 172 -1.946583 7 C s 120 -1.730386 5 C py Vector 279 Occ=0.000000D+00 E= 2.932696D+00 MO Center= 9.2D-01, -4.8D-01, 4.0D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.626114 10 N s 334 -2.561626 13 C s 41 2.456617 2 N s 95 -2.468338 4 C s 284 -1.973304 11 O s 361 1.715167 14 O s 149 1.571204 6 C s 68 -1.518422 3 O s 335 -1.418576 13 C px 243 -1.272622 9 C d 2 Vector 280 Occ=0.000000D+00 E= 3.008010D+00 MO Center= 9.8D-01, 3.7D-01, 3.5D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.457069 6 C s 226 -4.094141 9 C s 95 4.059348 4 C s 257 2.930077 10 N s 172 2.487574 7 C s 231 2.121749 9 C px 340 1.887007 13 C py 253 1.874094 10 N s 91 -1.819955 4 C s 334 1.640077 13 C s Vector 281 Occ=0.000000D+00 E= 3.011191D+00 MO Center= 8.0D-01, 4.8D-02, 3.3D-03, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.501118 4 C s 149 -5.210144 6 C s 340 3.982147 13 C py 226 -3.334957 9 C s 334 2.978403 13 C s 41 -2.647179 2 N s 14 2.601182 1 O s 173 -2.564796 7 C px 253 2.042252 10 N s 119 1.968605 5 C px Vector 282 Occ=0.000000D+00 E= 3.031908D+00 MO Center= 8.3D-01, -7.4D-02, 6.4D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.991843 7 C s 334 -4.435121 13 C s 226 -4.178788 9 C s 118 3.750246 5 C s 227 -2.593894 9 C px 92 -2.497307 4 C px 173 -2.415145 7 C px 146 2.349249 6 C px 257 2.222937 10 N s 95 -2.143395 4 C s Vector 283 Occ=0.000000D+00 E= 3.041597D+00 MO Center= 3.5D-01, 1.3D-01, -2.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.812337 13 C s 145 -5.060449 6 C s 91 -5.019301 4 C s 93 -4.161138 4 C py 120 3.074675 5 C py 118 2.387700 5 C s 227 2.234280 9 C px 172 -2.141746 7 C s 336 -2.101938 13 C py 174 -1.966531 7 C py Vector 284 Occ=0.000000D+00 E= 3.124671D+00 MO Center= 1.4D-01, -2.2D-02, 4.9D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.825509 4 C s 149 -2.838332 6 C s 227 1.678376 9 C px 361 1.451899 14 O s 254 -1.174740 10 N px 256 -1.177243 10 N pz 231 1.079283 9 C px 90 -1.041608 4 C pz 336 1.028231 13 C py 284 -1.010795 11 O s Vector 285 Occ=0.000000D+00 E= 3.196980D+00 MO Center= 1.0D+00, -4.0D-01, 1.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.333611 7 C s 334 -3.390030 13 C s 146 2.667269 6 C px 199 -2.527683 8 O s 119 -2.413679 5 C px 340 2.391258 13 C py 91 -2.149812 4 C s 232 -2.065304 9 C py 253 1.999101 10 N s 42 -1.784814 2 N px Vector 286 Occ=0.000000D+00 E= 3.212637D+00 MO Center= 1.4D+00, -6.3D-01, 1.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.747050 6 C s 91 4.519291 4 C s 120 -4.319727 5 C py 118 -4.140211 5 C s 146 -3.919240 6 C px 257 2.503856 10 N s 336 2.374408 13 C py 93 2.263390 4 C py 172 -2.155730 7 C s 104 1.838999 4 C d -2 Vector 287 Occ=0.000000D+00 E= 3.242169D+00 MO Center= 9.8D-01, -2.0D-01, 2.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.865928 4 C s 334 -1.894776 13 C s 118 -1.846651 5 C s 257 1.703416 10 N s 145 1.594684 6 C s 120 -1.405146 5 C py 93 1.382124 4 C py 361 1.316379 14 O s 336 1.289284 13 C py 337 1.265510 13 C pz Vector 288 Occ=0.000000D+00 E= 3.294094D+00 MO Center= 3.3D-01, 1.1D-01, 3.7D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.193809 13 C s 226 -4.972130 9 C s 172 3.786402 7 C s 410 -2.837336 18 H s 228 2.763215 9 C py 149 2.591926 6 C s 336 2.365695 13 C py 95 -2.315481 4 C s 146 2.031458 6 C px 174 -1.984765 7 C py Vector 289 Occ=0.000000D+00 E= 3.355259D+00 MO Center= 5.3D-01, -3.4D-01, 9.8D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.068142 13 C s 410 -2.867266 18 H s 145 -2.490053 6 C s 335 -2.338187 13 C px 172 2.194407 7 C s 226 -2.197460 9 C s 37 -1.254284 2 N s 380 1.235495 15 H s 118 1.026372 5 C s 174 -0.991220 7 C py Vector 290 Occ=0.000000D+00 E= 3.385456D+00 MO Center= 1.1D+00, -4.6D-01, 1.8D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 3.070495 5 C s 410 -2.484866 18 H s 91 -1.976254 4 C s 146 1.846250 6 C px 335 -1.839089 13 C px 226 -1.767377 9 C s 145 -1.735935 6 C s 172 1.573234 7 C s 173 -1.387982 7 C px 120 1.319999 5 C py Vector 291 Occ=0.000000D+00 E= 3.398648D+00 MO Center= 3.9D-01, -4.4D-01, 3.4D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.146871 13 C s 336 4.721800 13 C py 145 -4.242442 6 C s 410 -3.615587 18 H s 174 -3.492327 7 C py 226 -3.426826 9 C s 228 3.404884 9 C py 227 3.218934 9 C px 229 2.854626 9 C pz 337 2.487282 13 C pz Vector 292 Occ=0.000000D+00 E= 3.429428D+00 MO Center= 6.3D-01, -8.9D-02, 1.3D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.141429 4 C s 226 -2.732734 9 C s 37 -2.503717 2 N s 253 2.249455 10 N s 97 -1.087273 4 C py 185 -1.089222 7 C d -2 340 1.064619 13 C py 332 1.007075 13 C py 131 -0.996472 5 C d -2 89 -0.980256 4 C py Vector 293 Occ=0.000000D+00 E= 3.437850D+00 MO Center= 7.8D-01, -3.1D-01, 1.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 5.135739 13 C s 149 -3.639573 6 C s 95 3.508378 4 C s 226 -3.226708 9 C s 145 -3.075941 6 C s 93 -2.183174 4 C py 91 -2.056433 4 C s 232 1.913719 9 C py 178 -1.687009 7 C py 162 1.465788 6 C d 2 Vector 294 Occ=0.000000D+00 E= 3.459528D+00 MO Center= 8.7D-01, -2.3D-01, 1.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -4.419465 5 C s 91 4.145918 4 C s 92 2.612032 4 C px 119 2.135352 5 C px 390 1.695850 16 H s 146 -1.545237 6 C px 172 -1.551822 7 C s 95 1.534703 4 C s 149 -1.168261 6 C s 174 1.152827 7 C py Vector 295 Occ=0.000000D+00 E= 3.486674D+00 MO Center= 1.2D+00, -8.4D-01, 8.9D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -4.178330 9 C s 118 3.918324 5 C s 145 3.583062 6 C s 93 3.111084 4 C py 334 -2.884508 13 C s 173 -2.789457 7 C px 336 2.640279 13 C py 92 -2.073872 4 C px 380 -2.070933 15 H s 150 1.726314 6 C px Vector 296 Occ=0.000000D+00 E= 3.501404D+00 MO Center= 7.3D-01, -4.2D-01, 1.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.171881 5 C s 92 -3.013348 4 C px 93 2.746085 4 C py 336 2.702791 13 C py 41 1.796124 2 N s 410 -1.695868 18 H s 37 -1.674530 2 N s 39 -1.672013 2 N py 119 -1.562417 5 C px 150 -1.552481 6 C px Vector 297 Occ=0.000000D+00 E= 3.521524D+00 MO Center= 5.1D-01, -3.7D-02, 1.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.575351 4 C s 149 -3.298182 6 C s 91 -3.236128 4 C s 227 2.976486 9 C px 173 2.698491 7 C px 334 2.654685 13 C s 337 2.053141 13 C pz 253 2.017611 10 N s 172 -1.826174 7 C s 231 1.740196 9 C px Vector 298 Occ=0.000000D+00 E= 3.546435D+00 MO Center= 5.2D-01, -3.0D-01, 3.5D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 337 2.395760 13 C pz 118 2.247645 5 C s 199 1.871445 8 O s 334 1.853990 13 C s 145 -1.833914 6 C s 162 1.806397 6 C d 2 131 1.668782 5 C d -2 91 -1.651495 4 C s 226 -1.630421 9 C s 104 1.621824 4 C d -2 Vector 299 Occ=0.000000D+00 E= 3.562751D+00 MO Center= 6.2D-01, -1.2D-01, 1.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.105370 4 C s 118 -5.103485 5 C s 172 -3.906830 7 C s 334 3.434129 13 C s 119 2.794579 5 C px 95 -2.250823 4 C s 146 -2.256078 6 C px 92 2.162610 4 C px 149 2.068440 6 C s 410 -1.843471 18 H s Vector 300 Occ=0.000000D+00 E= 3.593537D+00 MO Center= 9.6D-01, -1.1D-01, 2.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.376911 6 C s 172 -3.681454 7 C s 199 3.026118 8 O s 173 -2.536930 7 C px 226 -2.344432 9 C s 253 2.133399 10 N s 41 1.758525 2 N s 124 -1.710118 5 C py 410 1.695713 18 H s 390 -1.644412 16 H s Vector 301 Occ=0.000000D+00 E= 3.613431D+00 MO Center= 1.0D+00, -9.5D-02, 2.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.505294 6 C s 95 4.403103 4 C s 228 -2.962630 9 C py 41 -2.718231 2 N s 174 2.697342 7 C py 172 -2.538619 7 C s 257 2.313237 10 N s 334 -1.729198 13 C s 203 -1.705247 8 O s 177 1.684593 7 C px Vector 302 Occ=0.000000D+00 E= 3.646573D+00 MO Center= 9.2D-01, -3.8D-02, 2.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.155662 6 C s 149 -4.004636 6 C s 95 3.804793 4 C s 172 -2.956069 7 C s 146 -2.698529 6 C px 174 1.807936 7 C py 178 -1.590091 7 C py 123 1.468913 5 C px 227 -1.472656 9 C px 177 1.451582 7 C px Vector 303 Occ=0.000000D+00 E= 3.684378D+00 MO Center= 8.7D-01, -4.1D-01, 8.8D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.489054 4 C s 118 -2.099385 5 C s 95 -2.085413 4 C s 149 1.937764 6 C s 336 1.692688 13 C py 227 1.382831 9 C px 335 -1.281936 13 C px 172 -1.260516 7 C s 410 -1.122108 18 H s 37 -1.037347 2 N s Vector 304 Occ=0.000000D+00 E= 3.691063D+00 MO Center= 2.9D-01, -9.3D-02, -2.1D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.261371 6 C s 95 -3.974196 4 C s 91 3.621623 4 C s 227 -3.535130 9 C px 253 -3.069145 10 N s 37 -2.464001 2 N s 226 2.450840 9 C s 337 -2.226302 13 C pz 365 -2.168816 14 O s 172 2.106046 7 C s Vector 305 Occ=0.000000D+00 E= 3.694159D+00 MO Center= 1.2D+00, -1.3D-01, 2.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 2.906082 4 C px 226 2.730869 9 C s 145 -2.506761 6 C s 336 -2.360420 13 C py 149 2.055649 6 C s 91 1.824742 4 C s 120 1.707639 5 C py 228 -1.707474 9 C py 95 -1.661073 4 C s 93 -1.554406 4 C py Vector 306 Occ=0.000000D+00 E= 3.720460D+00 MO Center= 8.4D-01, -3.7D-01, 1.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -8.008871 6 C s 118 7.299845 5 C s 226 3.974872 9 C s 149 2.910243 6 C s 120 2.781249 5 C py 95 -2.422643 4 C s 146 2.384818 6 C px 91 -2.091334 4 C s 410 -1.639013 18 H s 257 -1.584541 10 N s Vector 307 Occ=0.000000D+00 E= 3.755439D+00 MO Center= 6.2D-01, -4.4D-01, 1.1D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.308616 5 C s 95 4.954640 4 C s 91 -4.707218 4 C s 149 -4.306170 6 C s 334 2.315175 13 C s 41 -2.238110 2 N s 340 2.151093 13 C py 226 -2.104425 9 C s 172 -1.948816 7 C s 93 -1.820635 4 C py Vector 308 Occ=0.000000D+00 E= 3.761193D+00 MO Center= 7.1D-01, -1.9D-01, 1.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 6.142851 6 C s 118 -3.957011 5 C s 172 -2.762003 7 C s 146 -2.069043 6 C px 41 1.928535 2 N s 120 -1.825201 5 C py 174 1.719391 7 C py 257 1.492186 10 N s 149 -1.251022 6 C s 177 1.117998 7 C px Vector 309 Occ=0.000000D+00 E= 3.767816D+00 MO Center= 1.7D-02, 3.4D-02, -1.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 4.037002 13 C py 93 3.548353 4 C py 91 2.875199 4 C s 172 -2.873099 7 C s 227 2.834301 9 C px 92 -2.414072 4 C px 229 2.114647 9 C pz 228 1.892168 9 C py 120 -1.815520 5 C py 174 -1.797322 7 C py Vector 310 Occ=0.000000D+00 E= 3.786732D+00 MO Center= 2.9D-01, -2.4D-01, -1.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.826653 13 C s 226 -5.130047 9 C s 337 3.924098 13 C pz 410 -3.625907 18 H s 149 -3.595594 6 C s 95 3.240471 4 C s 361 2.697003 14 O s 91 -2.277271 4 C s 333 1.931576 13 C pz 231 1.541160 9 C px Vector 311 Occ=0.000000D+00 E= 3.808042D+00 MO Center= 5.2D-01, 9.3D-03, 2.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.567424 5 C s 172 -6.551694 7 C s 92 -5.675584 4 C px 336 4.954010 13 C py 227 3.864378 9 C px 119 -2.909481 5 C px 145 2.230790 6 C s 93 1.936064 4 C py 229 1.892186 9 C pz 226 -1.815692 9 C s Vector 312 Occ=0.000000D+00 E= 3.830576D+00 MO Center= 6.6D-01, -6.7D-01, -1.9D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.625733 4 C s 172 2.554324 7 C s 118 -2.420572 5 C s 334 -1.962759 13 C s 174 -1.727545 7 C py 149 -1.602468 6 C s 147 -1.530791 6 C py 410 1.530199 18 H s 120 -1.480311 5 C py 226 -1.408470 9 C s Vector 313 Occ=0.000000D+00 E= 3.833953D+00 MO Center= 3.2D-01, -1.6D-01, 6.2D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.642324 4 C s 334 -2.797381 13 C s 336 2.809084 13 C py 227 2.444579 9 C px 172 -2.379055 7 C s 93 2.148035 4 C py 41 -1.507916 2 N s 410 1.456550 18 H s 118 -1.169859 5 C s 175 1.151978 7 C pz Vector 314 Occ=0.000000D+00 E= 3.856126D+00 MO Center= 7.2D-01, -4.2D-01, 5.8D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -6.968706 9 C s 91 6.705392 4 C s 172 4.345091 7 C s 119 3.204280 5 C px 41 -2.676484 2 N s 227 -2.682192 9 C px 145 -2.537405 6 C s 173 -2.446192 7 C px 92 1.965291 4 C px 147 1.958708 6 C py Vector 315 Occ=0.000000D+00 E= 3.868519D+00 MO Center= 5.6D-01, 4.1D-01, 2.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.077548 7 C s 226 -7.011925 9 C s 145 -6.199740 6 C s 334 5.756442 13 C s 118 4.656275 5 C s 174 -3.808702 7 C py 228 2.959401 9 C py 410 -2.433193 18 H s 91 -2.405400 4 C s 92 -2.411509 4 C px Vector 316 Occ=0.000000D+00 E= 3.919354D+00 MO Center= 1.3D+00, 2.0D-01, 3.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.417249 4 C s 172 2.316544 7 C s 334 -2.109251 13 C s 226 -1.653100 9 C s 227 -1.453474 9 C px 118 -1.369912 5 C s 173 -1.238244 7 C px 149 1.170357 6 C s 95 -1.051445 4 C s 120 -0.995531 5 C py Vector 317 Occ=0.000000D+00 E= 3.931142D+00 MO Center= 8.3D-01, 2.9D-03, 2.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -6.173011 9 C s 145 -6.116142 6 C s 334 6.050586 13 C s 172 5.889142 7 C s 118 5.655793 5 C s 91 -3.448057 4 C s 174 -3.221854 7 C py 228 2.891192 9 C py 146 2.788598 6 C px 390 -2.729788 16 H s Vector 318 Occ=0.000000D+00 E= 3.964631D+00 MO Center= 8.5D-01, 6.4D-01, 4.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.202987 13 C s 95 3.407742 4 C s 149 -2.967180 6 C s 91 -2.025420 4 C s 172 -1.870875 7 C s 173 1.662589 7 C px 231 1.643526 9 C px 199 -1.563508 8 O s 118 1.547647 5 C s 150 1.390067 6 C px Vector 319 Occ=0.000000D+00 E= 3.981804D+00 MO Center= 2.3D-01, -4.9D-01, -5.0D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.187253 6 C s 95 3.139558 4 C s 334 2.293010 13 C s 172 2.206917 7 C s 91 -1.768274 4 C s 335 1.749439 13 C px 145 -1.732181 6 C s 108 1.491512 4 C d 2 226 -1.228610 9 C s 118 1.181307 5 C s Vector 320 Occ=0.000000D+00 E= 4.012544D+00 MO Center= -3.1D-01, -5.2D-01, -2.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.296100 6 C s 95 3.203945 4 C s 226 -1.955000 9 C s 336 1.864089 13 C py 227 1.846932 9 C px 334 1.845969 13 C s 91 1.578250 4 C s 41 -1.506844 2 N s 173 1.513218 7 C px 253 1.338505 10 N s Vector 321 Occ=0.000000D+00 E= 4.013841D+00 MO Center= 1.2D-01, 4.3D-01, 2.4D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.698131 7 C s 226 -3.709115 9 C s 95 3.444090 4 C s 149 -3.402314 6 C s 118 2.793873 5 C s 91 -2.161822 4 C s 119 -2.064730 5 C px 145 -2.053751 6 C s 227 -1.860026 9 C px 232 1.840315 9 C py Vector 322 Occ=0.000000D+00 E= 4.035546D+00 MO Center= 2.3D-01, -2.5D-01, -2.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.067989 4 C s 149 -4.066208 6 C s 226 3.756268 9 C s 334 -3.364690 13 C s 162 3.091993 6 C d 2 232 2.868803 9 C py 91 2.352348 4 C s 380 2.362027 15 H s 135 2.260237 5 C d 2 145 2.163469 6 C s Vector 323 Occ=0.000000D+00 E= 4.082869D+00 MO Center= -5.7D-01, 2.9D-01, -9.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.466615 13 C s 227 2.613106 9 C px 91 2.357377 4 C s 226 -2.050627 9 C s 253 1.817459 10 N s 149 1.749628 6 C s 229 1.736533 9 C pz 95 -1.644195 4 C s 119 1.481250 5 C px 172 -1.464490 7 C s Vector 324 Occ=0.000000D+00 E= 4.086956D+00 MO Center= 6.3D-01, 2.2D-01, 2.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -3.491298 13 C s 118 3.188649 5 C s 227 -2.936361 9 C px 173 -2.845812 7 C px 147 2.572830 6 C py 95 -2.522115 4 C s 149 2.523059 6 C s 203 2.091818 8 O s 239 1.908883 9 C d -2 340 -1.779307 13 C py Vector 325 Occ=0.000000D+00 E= 4.102555D+00 MO Center= 1.6D+00, -3.7D-01, 2.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 2.567201 6 C s 226 2.133823 9 C s 118 -1.851517 5 C s 172 -1.764609 7 C s 173 1.407127 7 C px 147 -1.207912 6 C py 390 -1.165256 16 H s 380 -1.102299 15 H s 149 -1.074305 6 C s 257 0.979815 10 N s Vector 326 Occ=0.000000D+00 E= 4.112186D+00 MO Center= 1.5D+00, -4.5D-01, 1.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 2.657386 7 C s 145 -2.395303 6 C s 41 1.639306 2 N s 118 1.637430 5 C s 92 -1.600233 4 C px 334 -1.580991 13 C s 380 1.552161 15 H s 93 1.223351 4 C py 116 1.090945 5 C py 91 -1.082316 4 C s Vector 327 Occ=0.000000D+00 E= 4.126570D+00 MO Center= 2.8D-01, 2.1D-01, -8.4D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.895544 6 C s 95 -5.357656 4 C s 334 3.744144 13 C s 227 1.908127 9 C px 340 -1.902357 13 C py 178 1.789429 7 C py 231 -1.748151 9 C px 93 -1.649408 4 C py 390 1.656825 16 H s 177 -1.631093 7 C px Vector 328 Occ=0.000000D+00 E= 4.155552D+00 MO Center= 1.6D+00, -1.5D+00, 3.9D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.325211 6 C s 95 -2.105598 4 C s 334 1.205100 13 C s 253 -1.107224 10 N s 177 -1.101349 7 C px 227 -1.005834 9 C px 93 -0.892834 4 C py 385 -0.878597 15 H pz 97 -0.863751 4 C py 145 0.838713 6 C s Vector 329 Occ=0.000000D+00 E= 4.168377D+00 MO Center= 8.0D-01, -4.9D-01, 8.7D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.364156 6 C s 95 -2.345443 4 C s 257 -2.265070 10 N s 173 -1.819902 7 C px 227 -1.777942 9 C px 253 -1.713000 10 N s 118 -1.652970 5 C s 226 1.626718 9 C s 177 -1.601531 7 C px 91 1.548740 4 C s Vector 330 Occ=0.000000D+00 E= 4.203800D+00 MO Center= 1.2D+00, 4.5D-01, 4.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 -3.813866 7 C s 91 3.614445 4 C s 226 2.964370 9 C s 334 -2.789501 13 C s 95 -2.713126 4 C s 228 -2.592964 9 C py 257 2.520356 10 N s 37 -2.441173 2 N s 149 2.336848 6 C s 118 -1.903830 5 C s Vector 331 Occ=0.000000D+00 E= 4.243038D+00 MO Center= -2.9D-01, 2.5D-01, -4.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.933564 4 C s 118 -3.195081 5 C s 334 -3.084926 13 C s 149 2.634437 6 C s 95 -2.437363 4 C s 253 2.366745 10 N s 228 -1.930790 9 C py 37 -1.681466 2 N s 145 1.659836 6 C s 172 1.601821 7 C s Vector 332 Occ=0.000000D+00 E= 4.278228D+00 MO Center= 4.0D-01, -1.3D-01, 9.5D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.000987 6 C s 91 2.329856 4 C s 334 -2.174988 13 C s 335 -1.984601 13 C px 41 -1.791126 2 N s 172 -1.573653 7 C s 337 -1.504818 13 C pz 93 1.466389 4 C py 37 1.322472 2 N s 174 1.317897 7 C py Vector 333 Occ=0.000000D+00 E= 4.299703D+00 MO Center= 4.7D-01, 3.9D-01, -8.5D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.035948 7 C s 226 -6.345638 9 C s 91 -3.041446 4 C s 380 2.406203 15 H s 334 2.346626 13 C s 335 2.286839 13 C px 41 2.258997 2 N s 145 -2.083203 6 C s 199 -1.934356 8 O s 253 1.718409 10 N s Vector 334 Occ=0.000000D+00 E= 4.354590D+00 MO Center= 1.2D+00, 7.3D-01, 5.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.386488 6 C s 95 4.213877 4 C s 145 -3.461181 6 C s 150 2.075656 6 C px 178 -2.040768 7 C py 118 1.993941 5 C s 401 -1.978851 17 H s 203 1.925088 8 O s 231 1.786568 9 C px 162 -1.721817 6 C d 2 Vector 335 Occ=0.000000D+00 E= 4.365062D+00 MO Center= 1.8D-01, -6.0D-01, -1.6D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.303345 6 C s 118 -6.597668 5 C s 172 -5.800745 7 C s 334 -5.573692 13 C s 226 5.231754 9 C s 91 4.415167 4 C s 174 2.829896 7 C py 146 -2.579464 6 C px 228 -2.540750 9 C py 120 -2.460737 5 C py Vector 336 Occ=0.000000D+00 E= 4.392280D+00 MO Center= 6.1D-01, 3.1D-01, 2.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.462589 6 C s 95 4.551564 4 C s 149 -4.192176 6 C s 118 -3.617247 5 C s 390 -3.027203 16 H s 162 2.779829 6 C d 2 91 2.275086 4 C s 185 -2.062772 7 C d -2 120 -1.960343 5 C py 93 1.901231 4 C py Vector 337 Occ=0.000000D+00 E= 4.418518D+00 MO Center= -7.5D-01, 6.8D-01, -9.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.546299 6 C s 95 5.344977 4 C s 118 -4.562157 5 C s 226 4.484905 9 C s 91 2.748281 4 C s 173 2.475420 7 C px 172 -2.273822 7 C s 334 -2.182184 13 C s 177 1.941342 7 C px 421 -1.908015 19 H s Vector 338 Occ=0.000000D+00 E= 4.428434D+00 MO Center= 8.4D-01, -7.2D-01, -1.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.311864 7 C s 118 4.501165 5 C s 119 -3.724125 5 C px 92 -3.282277 4 C px 145 -3.124333 6 C s 147 -2.813199 6 C py 91 -2.703548 4 C s 336 2.204200 13 C py 226 -2.122773 9 C s 93 1.701881 4 C py Vector 339 Occ=0.000000D+00 E= 4.452604D+00 MO Center= 9.6D-01, -1.3D-01, -8.7D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.296462 4 C s 173 -5.205982 7 C px 226 -4.724113 9 C s 147 4.663813 6 C py 119 3.682274 5 C px 145 3.212849 6 C s 174 2.987296 7 C py 227 -2.888139 9 C px 118 -2.257107 5 C s 92 2.190347 4 C px Vector 340 Occ=0.000000D+00 E= 4.500915D+00 MO Center= -8.9D-01, -9.8D-02, 2.7D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 7.717421 13 C py 91 6.792335 4 C s 93 4.817539 4 C py 95 -3.992156 4 C s 227 3.666198 9 C px 149 3.355403 6 C s 335 -3.234626 13 C px 120 -2.325445 5 C py 172 -2.268827 7 C s 92 -2.169037 4 C px Vector 341 Occ=0.000000D+00 E= 4.537829D+00 MO Center= 9.5D-01, 2.3D-01, 3.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.691349 5 C s 145 -4.654745 6 C s 173 -4.469123 7 C px 226 -4.083033 9 C s 147 4.060470 6 C py 172 3.681266 7 C s 227 -3.574542 9 C px 119 2.742551 5 C px 120 2.671564 5 C py 174 2.349385 7 C py Vector 342 Occ=0.000000D+00 E= 4.625035D+00 MO Center= -5.5D-02, -2.2D-01, 1.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 2.964329 4 C px 336 -2.481121 13 C py 119 2.387442 5 C px 173 -2.399301 7 C px 177 -1.824095 7 C px 227 -1.782637 9 C px 258 -1.783096 10 N px 93 -1.726031 4 C py 147 1.587694 6 C py 311 1.579477 12 O s Vector 343 Occ=0.000000D+00 E= 4.657535D+00 MO Center= -1.6D-01, 6.7D-02, 1.7D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.488904 13 C s 145 -2.635285 6 C s 119 2.351611 5 C px 95 -2.218107 4 C s 284 2.189869 11 O s 149 2.139102 6 C s 185 -1.982171 7 C d -2 14 -1.891670 1 O s 227 1.787771 9 C px 93 -1.742537 4 C py Vector 344 Occ=0.000000D+00 E= 4.697766D+00 MO Center= -4.0D-02, -3.6D-01, -3.4D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.439679 6 C s 149 -2.045103 6 C s 95 2.034483 4 C s 336 1.913521 13 C py 231 1.895443 9 C px 390 -1.870375 16 H s 14 1.552054 1 O s 42 -1.545175 2 N px 150 1.408633 6 C px 334 -1.401935 13 C s Vector 345 Occ=0.000000D+00 E= 4.761890D+00 MO Center= 7.3D-01, -8.5D-01, 1.1D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.798880 5 C s 95 5.036586 4 C s 149 -4.994293 6 C s 145 -4.263330 6 C s 91 -4.204198 4 C s 380 -3.726820 15 H s 131 -2.517162 5 C d -2 174 -2.252210 7 C py 178 -2.077379 7 C py 162 -1.944150 6 C d 2 Vector 346 Occ=0.000000D+00 E= 4.898911D+00 MO Center= 3.5D-01, 6.2D-01, 4.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 5.985170 9 C s 253 -3.933077 10 N s 145 -3.071120 6 C s 91 2.335050 4 C s 150 -2.239652 6 C px 334 -2.190004 13 C s 390 2.103603 16 H s 257 -1.972800 10 N s 149 1.954947 6 C s 95 -1.856317 4 C s Vector 347 Occ=0.000000D+00 E= 4.901219D+00 MO Center= -5.4D-01, -8.7D-01, -2.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.810529 4 C s 37 -3.656092 2 N s 95 -3.374952 4 C s 149 3.031400 6 C s 226 -2.924046 9 C s 253 2.743601 10 N s 334 -1.494632 13 C s 89 -1.487082 4 C py 39 -1.415060 2 N py 172 1.238159 7 C s Vector 348 Occ=0.000000D+00 E= 5.029353D+00 MO Center= -4.6D-01, 7.2D-01, 2.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.120812 9 C s 334 -2.257212 13 C s 91 1.793681 4 C s 145 1.440506 6 C s 253 -1.386774 10 N s 149 1.080087 6 C s 337 -1.009432 13 C pz 118 -0.984270 5 C s 120 -0.968314 5 C py 124 -0.902165 5 C py Vector 349 Occ=0.000000D+00 E= 5.039054D+00 MO Center= -6.5D-01, -1.5D+00, -4.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.702998 4 C s 149 -1.644708 6 C s 226 -1.035337 9 C s 172 0.880112 7 C s 48 0.856576 2 N d 1 53 -0.826345 2 N d 1 37 -0.730886 2 N s 91 0.607164 4 C s 178 -0.594293 7 C py 231 0.578729 9 C px Vector 350 Occ=0.000000D+00 E= 5.053266D+00 MO Center= 6.6D-01, -3.5D-01, 2.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.117330 6 C s 334 -3.949815 13 C s 91 2.125045 4 C s 174 2.132903 7 C py 149 1.806597 6 C s 228 -1.659269 9 C py 226 1.553121 9 C s 172 -1.367349 7 C s 257 1.340829 10 N s 150 1.302791 6 C px Vector 351 Occ=0.000000D+00 E= 5.068383D+00 MO Center= -6.7D-01, -2.8D-01, -5.5D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.014174 9 C s 95 1.957120 4 C s 149 -1.905609 6 C s 172 -1.911184 7 C s 253 -0.833006 10 N s 227 0.780304 9 C px 334 0.757331 13 C s 37 0.740901 2 N s 92 0.711711 4 C px 91 -0.705493 4 C s Vector 352 Occ=0.000000D+00 E= 5.073284D+00 MO Center= -3.9D-01, 7.7D-02, 1.1D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.692459 7 C s 226 -1.246348 9 C s 145 -1.030338 6 C s 410 0.994857 18 H s 227 -0.874445 9 C px 334 -0.850035 13 C s 411 0.730631 18 H s 124 0.699578 5 C py 232 0.651554 9 C py 173 -0.628928 7 C px Vector 353 Occ=0.000000D+00 E= 5.189358D+00 MO Center= 1.1D+00, 1.6D+00, 9.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.650243 4 C s 149 -2.438997 6 C s 340 1.182351 13 C py 198 1.106129 8 O pz 179 -1.093003 7 C pz 311 -0.928777 12 O s 177 0.904401 7 C px 233 0.893547 9 C pz 194 -0.886235 8 O pz 202 -0.842850 8 O pz Vector 354 Occ=0.000000D+00 E= 5.206317D+00 MO Center= 5.4D-01, -1.3D+00, -1.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.179397 5 C s 226 -1.591924 9 C s 14 1.499591 1 O s 145 -1.417737 6 C s 124 -1.321497 5 C py 336 1.296110 13 C py 334 -1.151435 13 C s 332 1.089760 13 C py 68 -1.080076 3 O s 172 1.046213 7 C s Vector 355 Occ=0.000000D+00 E= 5.219841D+00 MO Center= -1.5D-01, -4.9D-01, 1.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.603422 6 C s 95 2.493601 4 C s 231 1.232408 9 C px 233 1.057214 9 C pz 9 0.969031 1 O pz 179 -0.824803 7 C pz 5 -0.790143 1 O pz 178 -0.787743 7 C py 306 -0.633380 12 O pz 13 -0.608244 1 O pz Vector 356 Occ=0.000000D+00 E= 5.223831D+00 MO Center= 1.9D-01, -1.0D-01, 2.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 1.357894 12 O s 95 -1.228315 4 C s 336 -1.226185 13 C py 149 1.098845 6 C s 226 1.077319 9 C s 341 -1.063086 13 C pz 259 -1.051842 10 N py 143 0.984266 6 C py 92 0.968890 4 C px 91 -0.938583 4 C s Vector 357 Occ=0.000000D+00 E= 5.228810D+00 MO Center= -3.3D-01, 1.1D-01, 2.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.739918 4 C s 149 -2.688946 6 C s 226 -1.408423 9 C s 336 1.125336 13 C py 91 1.056924 4 C s 92 -0.975114 4 C px 178 -0.959222 7 C py 37 -0.870661 2 N s 9 -0.833138 1 O pz 253 0.816900 10 N s Vector 358 Occ=0.000000D+00 E= 5.239354D+00 MO Center= -8.9D-01, -1.1D+00, -3.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.844399 4 C s 149 -2.712721 6 C s 68 1.646998 3 O s 226 -1.422784 9 C s 42 1.394463 2 N px 91 1.398082 4 C s 336 1.259304 13 C py 232 1.147846 9 C py 177 1.094785 7 C px 124 1.047625 5 C py Vector 359 Occ=0.000000D+00 E= 5.247631D+00 MO Center= -1.5D+00, -8.9D-01, -4.5D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.266713 4 C s 149 -4.274992 6 C s 178 -1.778395 7 C py 68 1.551463 3 O s 232 1.453718 9 C py 118 -1.368542 5 C s 177 1.326925 7 C px 41 -1.294490 2 N s 231 1.295801 9 C px 284 1.284643 11 O s Vector 360 Occ=0.000000D+00 E= 5.262457D+00 MO Center= -1.2D+00, 1.1D+00, 1.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.158759 3 O s 42 1.774368 2 N px 14 -1.288666 1 O s 336 1.051639 13 C py 258 0.969611 10 N px 311 -0.953199 12 O s 41 -0.909792 2 N s 279 0.891156 11 O pz 123 0.865260 5 C px 96 -0.834352 4 C px Vector 361 Occ=0.000000D+00 E= 5.267932D+00 MO Center= -1.6D-01, 1.8D+00, 8.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 2.914300 12 O s 149 -1.892279 6 C s 259 -1.871705 10 N py 260 -1.768427 10 N pz 95 1.745736 4 C s 226 -1.707202 9 C s 253 1.635294 10 N s 284 -1.526797 11 O s 91 1.315878 4 C s 227 1.302222 9 C px Vector 362 Occ=0.000000D+00 E= 5.284372D+00 MO Center= 3.4D-01, -2.1D+00, -3.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.280158 6 C s 95 4.928784 4 C s 14 -3.472311 1 O s 43 -3.018124 2 N py 68 2.364301 3 O s 123 2.009733 5 C px 177 1.838057 7 C px 232 1.832917 9 C py 42 1.817765 2 N px 97 1.793919 4 C py Vector 363 Occ=0.000000D+00 E= 5.317369D+00 MO Center= -7.7D-01, -1.4D+00, -5.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.526080 6 C s 95 -3.150974 4 C s 41 -2.990964 2 N s 68 1.903477 3 O s 37 1.643134 2 N s 104 -1.600416 4 C d -2 380 -1.550590 15 H s 177 -1.370425 7 C px 226 1.362655 9 C s 42 1.279193 2 N px Vector 364 Occ=0.000000D+00 E= 5.337535D+00 MO Center= -4.3D-01, 6.8D-01, 2.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 2.472206 11 O s 258 1.809007 10 N px 257 -1.786119 10 N s 118 1.776925 5 C s 226 -1.678254 9 C s 91 -1.493849 4 C s 93 -1.317355 4 C py 145 -1.275633 6 C s 336 -1.262334 13 C py 340 1.219343 13 C py Vector 365 Occ=0.000000D+00 E= 5.343601D+00 MO Center= -6.9D-01, 7.5D-01, 1.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.756837 4 C s 284 4.257577 11 O s 149 -3.858167 6 C s 257 -3.487576 10 N s 340 3.359723 13 C py 258 2.973432 10 N px 91 2.310094 4 C s 177 2.102127 7 C px 226 2.087874 9 C s 172 -2.063428 7 C s Vector 366 Occ=0.000000D+00 E= 5.390008D+00 MO Center= 1.2D-01, -3.4D-01, 4.8D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.996195 10 N s 143 1.946291 6 C py 115 1.797308 5 C px 149 -1.604192 6 C s 169 -1.596019 7 C px 41 -1.579696 2 N s 223 -1.581348 9 C px 88 1.571733 4 C px 95 1.456269 4 C s 173 -1.237677 7 C px Vector 367 Occ=0.000000D+00 E= 5.411561D+00 MO Center= -8.6D-01, 2.3D-01, -1.4D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -2.739900 3 O s 41 2.576424 2 N s 336 -2.133081 13 C py 340 2.129754 13 C py 42 -2.070453 2 N px 91 -1.552946 4 C s 339 1.440292 13 C px 358 -1.258342 14 O px 93 -1.228210 4 C py 412 1.161637 18 H s Vector 368 Occ=0.000000D+00 E= 5.651958D+00 MO Center= -6.1D-01, 6.0D-01, 2.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.057020 13 C s 95 2.886642 4 C s 257 -2.417751 10 N s 149 -2.374592 6 C s 41 -2.356696 2 N s 228 1.987852 9 C py 232 1.727535 9 C py 93 -1.699069 4 C py 255 1.591051 10 N py 50 -1.349952 2 N d -2 Vector 369 Occ=0.000000D+00 E= 5.674714D+00 MO Center= -7.7D-01, 5.2D-01, -1.5D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.409512 10 N s 149 -1.923347 6 C s 311 -1.907541 12 O s 172 -1.736450 7 C s 231 1.701529 9 C px 173 1.524629 7 C px 95 1.505533 4 C s 227 1.464462 9 C px 54 -1.330820 2 N d 2 266 -1.315867 10 N d -2 Vector 370 Occ=0.000000D+00 E= 5.691091D+00 MO Center= -6.0D-01, -4.0D-01, -1.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.191181 2 N s 93 2.096203 4 C py 39 1.860936 2 N py 172 1.749043 7 C s 255 1.522842 10 N py 50 1.510180 2 N d -2 97 1.482001 4 C py 257 -1.395133 10 N s 95 1.371969 4 C s 149 -1.351880 6 C s Vector 371 Occ=0.000000D+00 E= 5.726116D+00 MO Center= -8.5D-01, 1.3D-01, -1.1D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.727575 9 C s 118 -1.857540 5 C s 334 -1.588718 13 C s 257 -1.559640 10 N s 41 1.533357 2 N s 91 1.515441 4 C s 361 -1.498706 14 O s 341 1.435076 13 C pz 365 1.397916 14 O s 360 -1.375747 14 O pz Vector 372 Occ=0.000000D+00 E= 5.749538D+00 MO Center= -4.6D-01, -9.1D-01, -1.9D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.345604 13 C s 54 2.177315 2 N d 2 108 1.815537 4 C d 2 14 -1.775092 1 O s 311 -1.760098 12 O s 257 1.688031 10 N s 104 1.531164 4 C d -2 226 1.373417 9 C s 68 1.314977 3 O s 335 1.288463 13 C px Vector 373 Occ=0.000000D+00 E= 5.837856D+00 MO Center= 1.6D+00, 1.4D+00, 9.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.170004 4 C s 149 -3.873174 6 C s 199 -3.721047 8 O s 257 -3.045088 10 N s 232 2.598754 9 C py 178 -2.001577 7 C py 334 -1.856388 13 C s 172 1.815294 7 C s 91 1.777928 4 C s 174 1.685920 7 C py Vector 374 Occ=0.000000D+00 E= 6.193794D+00 MO Center= -8.4D-01, -1.3D-02, -1.2D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.023041 4 C s 95 -3.053391 4 C s 149 2.702144 6 C s 336 2.462609 13 C py 37 -1.893787 2 N s 420 -1.609939 19 H s 257 1.491916 10 N s 253 -1.379199 10 N s 340 -1.366689 13 C py 359 1.365917 14 O py Vector 375 Occ=0.000000D+00 E= 6.213814D+00 MO Center= -7.2D-01, 1.0D+00, -1.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.273517 9 C s 253 -2.530891 10 N s 334 -2.532125 13 C s 336 -2.465928 13 C py 41 2.429923 2 N s 95 -2.342079 4 C s 257 2.206200 10 N s 280 2.039175 11 O s 149 1.991744 6 C s 227 -1.906099 9 C px Vector 376 Occ=0.000000D+00 E= 6.246164D+00 MO Center= -8.4D-01, -8.9D-01, -3.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.983181 4 C s 37 2.888142 2 N s 149 -2.841141 6 C s 41 -2.476810 2 N s 91 -2.319633 4 C s 253 -2.177360 10 N s 64 -1.904530 3 O s 226 1.913131 9 C s 10 -1.822086 1 O s 257 1.637675 10 N s Vector 377 Occ=0.000000D+00 E= 6.348296D+00 MO Center= 2.0D+00, 1.5D+00, 1.1D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.712185 6 C s 95 2.511929 4 C s 196 -1.969723 8 O px 185 -1.846878 7 C d -2 162 1.626108 6 C d 2 390 -1.528448 16 H s 227 -1.293791 9 C px 172 1.267064 7 C s 177 1.265380 7 C px 170 -1.147144 7 C py Vector 378 Occ=0.000000D+00 E= 6.504466D+00 MO Center= -7.5D-01, 1.9D+00, 6.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 3.207558 12 O s 280 -2.614075 11 O s 311 -2.467829 12 O s 227 2.042240 9 C px 284 1.836800 11 O s 334 1.686045 13 C s 172 -1.619934 7 C s 254 -1.570058 10 N px 258 1.492750 10 N px 250 -1.480307 10 N px Vector 379 Occ=0.000000D+00 E= 6.519170D+00 MO Center= -9.5D-01, -2.2D+00, -6.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -3.119029 3 O s 334 3.040444 13 C s 10 2.915123 1 O s 118 -2.198292 5 C s 38 -2.050442 2 N px 92 2.043642 4 C px 14 -1.958996 1 O s 68 1.930397 3 O s 34 -1.839100 2 N px 93 -1.558798 4 C py Vector 380 Occ=0.000000D+00 E= 6.930963D+00 MO Center= -3.8D-01, -3.4D+00, -7.9D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.863294 1 O d 1 20 -0.434966 1 O d 0 26 -0.424414 1 O d 1 41 -0.393829 2 N s 73 0.360511 3 O d -1 19 -0.321542 1 O d -1 91 0.279262 4 C s 337 0.256468 13 C pz 365 0.228520 14 O s 18 0.222262 1 O d -2 Vector 381 Occ=0.000000D+00 E= 6.942911D+00 MO Center= -2.8D-01, 2.9D+00, 1.3D+00, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 0.854539 13 C s 318 -0.705098 12 O d 1 257 -0.656201 10 N s 319 -0.606093 12 O d 2 149 0.556603 6 C s 228 0.536238 9 C py 254 -0.420561 10 N px 95 -0.415933 4 C s 316 -0.406245 12 O d -1 323 0.348207 12 O d 1 Vector 382 Occ=0.000000D+00 E= 6.961372D+00 MO Center= -1.7D+00, -2.5D+00, -9.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.566284 6 C s 95 -1.240020 4 C s 73 -0.997219 3 O d -1 231 -0.679684 9 C px 92 0.674727 4 C px 336 -0.666717 13 C py 226 0.616829 9 C s 178 0.582121 7 C py 257 -0.574952 10 N s 118 -0.552274 5 C s Vector 383 Occ=0.000000D+00 E= 6.994783D+00 MO Center= -1.4D+00, 2.1D+00, 1.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 -0.811730 13 C py 149 0.799512 6 C s 95 -0.712391 4 C s 336 -0.636883 13 C py 290 0.627491 11 O d 0 289 0.530807 11 O d -1 365 -0.519664 14 O s 421 0.496211 19 H s 118 -0.484957 5 C s 97 0.474638 4 C py Vector 384 Occ=0.000000D+00 E= 7.021647D+00 MO Center= -9.4D-01, -1.7D+00, -5.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.433701 13 C s 41 -1.240367 2 N s 93 -0.941070 4 C py 118 -0.927110 5 C s 257 -0.824073 10 N s 226 0.674786 9 C s 380 0.635276 15 H s 232 0.591024 9 C py 336 -0.572189 13 C py 74 -0.556891 3 O d 0 Vector 385 Occ=0.000000D+00 E= 7.026591D+00 MO Center= 9.6D-02, 1.7D+00, 1.0D+00, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.770444 7 C s 257 1.232278 10 N s 227 -1.185951 9 C px 280 1.042305 11 O s 336 -0.995022 13 C py 229 -0.917548 9 C pz 254 0.915164 10 N px 228 -0.828200 9 C py 173 -0.689231 7 C px 226 -0.686544 9 C s Vector 386 Occ=0.000000D+00 E= 7.041455D+00 MO Center= 1.8D+00, 1.6D+00, 1.2D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 210 0.788826 8 O d 1 208 0.577124 8 O d -1 226 -0.526263 9 C s 215 -0.492311 8 O d 1 311 0.457043 12 O s 211 0.412472 8 O d 2 118 -0.372977 5 C s 213 -0.355305 8 O d -1 172 0.353178 7 C s 38 -0.347332 2 N px Vector 387 Occ=0.000000D+00 E= 7.054951D+00 MO Center= -9.0D-01, -2.2D+00, -7.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.393861 5 C s 172 1.563398 7 C s 227 -1.540484 9 C px 145 -1.455141 6 C s 10 -1.329535 1 O s 38 1.252712 2 N px 64 1.229310 3 O s 91 -1.233361 4 C s 334 -1.175525 13 C s 336 -1.121073 13 C py Vector 388 Occ=0.000000D+00 E= 7.085789D+00 MO Center= -1.3D+00, 1.8D+00, 5.8D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 2.993280 13 C py 226 -2.030767 9 C s 93 1.876795 4 C py 91 1.291487 4 C s 172 1.262312 7 C s 92 -1.244261 4 C px 307 -1.125673 12 O s 118 1.039457 5 C s 335 -0.959412 13 C px 284 -0.937787 11 O s Vector 389 Occ=0.000000D+00 E= 7.105853D+00 MO Center= 1.6D+00, 1.9D+00, 1.2D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 0.791113 5 C s 149 0.734050 6 C s 95 -0.706039 4 C s 209 -0.683317 8 O d 0 208 -0.563622 8 O d -1 334 -0.532388 13 C s 172 0.510449 7 C s 92 -0.469412 4 C px 93 0.463828 4 C py 214 0.463179 8 O d 0 Vector 390 Occ=0.000000D+00 E= 7.118914D+00 MO Center= -8.9D-01, -2.1D+00, -5.9D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.722324 1 O d -1 336 -0.644204 13 C py 75 0.598362 3 O d 1 226 0.588082 9 C s 24 -0.508988 1 O d -1 337 -0.502116 13 C pz 91 -0.487775 4 C s 93 -0.478142 4 C py 334 0.436668 13 C s 80 -0.427900 3 O d 1 Vector 391 Occ=0.000000D+00 E= 7.122331D+00 MO Center= -9.8D-01, 1.5D+00, 3.6D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.286729 4 C s 149 -1.260704 6 C s 172 -1.008286 7 C s 226 0.807556 9 C s 118 -0.634440 5 C s 227 0.566303 9 C px 291 0.539212 11 O d 1 178 -0.497523 7 C py 231 0.496578 9 C px 232 0.498469 9 C py Vector 392 Occ=0.000000D+00 E= 7.154390D+00 MO Center= -8.4D-01, 5.8D-01, 1.7D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -1.032662 9 C s 172 0.940697 7 C s 317 0.607925 12 O d 0 227 -0.599995 9 C px 173 -0.510507 7 C px 75 -0.436799 3 O d 1 336 0.438831 13 C py 290 -0.432868 11 O d 0 322 -0.425087 12 O d 0 334 -0.412512 13 C s Vector 393 Occ=0.000000D+00 E= 7.159990D+00 MO Center= -1.0D+00, -1.1D+00, -5.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.165980 5 C s 92 -1.003606 4 C px 95 -0.866485 4 C s 149 0.777670 6 C s 334 -0.749005 13 C s 119 -0.724249 5 C px 93 0.656991 4 C py 227 0.654095 9 C px 75 -0.630529 3 O d 1 232 -0.613535 9 C py Vector 394 Occ=0.000000D+00 E= 7.176292D+00 MO Center= -1.0D+00, 7.0D-01, -9.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.459558 13 C s 92 1.799105 4 C px 172 -1.657886 7 C s 118 -1.626011 5 C s 149 -1.515451 6 C s 95 1.429881 4 C s 227 1.398375 9 C px 337 0.951448 13 C pz 119 0.912581 5 C px 93 -0.866755 4 C py Vector 395 Occ=0.000000D+00 E= 7.236923D+00 MO Center= -1.0D+00, 3.1D-01, -2.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 0.816448 9 C px 256 -0.570121 10 N pz 38 0.564211 2 N px 39 -0.566529 2 N py 254 -0.555463 10 N px 255 -0.532730 10 N py 307 0.509506 12 O s 92 -0.495227 4 C px 72 -0.491201 3 O d -2 10 -0.431430 1 O s Vector 396 Occ=0.000000D+00 E= 7.257216D+00 MO Center= -1.0D+00, -4.0D-01, -2.6D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.167237 5 C s 172 1.120482 7 C s 145 -1.013827 6 C s 91 -0.762188 4 C s 68 -0.709419 3 O s 95 -0.637255 4 C s 226 -0.633961 9 C s 149 0.623971 6 C s 284 -0.618117 11 O s 72 0.597095 3 O d -2 Vector 397 Occ=0.000000D+00 E= 7.290793D+00 MO Center= -1.7D-02, -9.6D-02, -7.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.573093 7 C s 226 -2.145310 9 C s 336 1.751682 13 C py 199 -1.527427 8 O s 145 -1.475697 6 C s 118 1.329781 5 C s 228 1.159694 9 C py 203 -1.100194 8 O s 257 1.087804 10 N s 95 -1.058815 4 C s Vector 398 Occ=0.000000D+00 E= 7.311193D+00 MO Center= 1.1D+00, 1.0D+00, 5.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.398906 7 C s 199 -3.026461 8 O s 145 -2.456818 6 C s 149 1.787224 6 C s 201 1.564201 8 O py 203 -1.404749 8 O s 95 -1.306695 4 C s 400 1.200988 17 H s 178 1.169196 7 C py 336 -0.998667 13 C py Vector 399 Occ=0.000000D+00 E= 7.340019D+00 MO Center= -4.2D-01, 1.6D+00, -1.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.294071 9 C s 172 -1.742768 7 C s 365 -1.534171 14 O s 257 -1.494471 10 N s 199 1.434374 8 O s 361 -1.406345 14 O s 255 1.300539 10 N py 254 -1.131219 10 N px 228 1.014078 9 C py 420 0.932090 19 H s Vector 400 Occ=0.000000D+00 E= 7.376506D+00 MO Center= -9.5D-01, -6.8D-01, -7.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.748251 4 C s 41 -2.149320 2 N s 95 1.957562 4 C s 149 -1.833382 6 C s 253 -1.722516 10 N s 37 -1.705416 2 N s 39 -1.521251 2 N py 92 -1.251423 4 C px 172 -1.162625 7 C s 336 1.145564 13 C py Vector 401 Occ=0.000000D+00 E= 7.390441D+00 MO Center= -9.5D-01, 1.8D-01, -1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -2.142724 9 C s 91 2.013993 4 C s 361 -1.935110 14 O s 334 1.811252 13 C s 336 1.719244 13 C py 365 -1.652484 14 O s 257 1.563700 10 N s 149 1.230714 6 C s 364 -1.056115 14 O pz 92 -1.037639 4 C px Vector 402 Occ=0.000000D+00 E= 7.413847D+00 MO Center= -1.2D+00, 5.1D-01, -9.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 2.694240 10 N s 226 -2.576051 9 C s 257 2.488651 10 N s 91 2.359377 4 C s 284 -2.206127 11 O s 336 2.121059 13 C py 41 -1.989348 2 N s 227 1.599923 9 C px 68 1.524698 3 O s 149 -1.448469 6 C s Vector 403 Occ=0.000000D+00 E= 7.442725D+00 MO Center= 5.7D-01, 2.2D+00, 1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -2.982180 12 O s 253 2.801651 10 N s 307 -2.053910 12 O s 255 1.377423 10 N py 258 1.347036 10 N px 284 1.282947 11 O s 260 1.136909 10 N pz 309 1.082607 12 O py 310 1.006730 12 O pz 334 -0.987399 13 C s Vector 404 Occ=0.000000D+00 E= 7.461633D+00 MO Center= -7.5D-01, -2.9D+00, -7.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 5.413155 2 N s 10 -2.338361 1 O s 14 -2.135297 1 O s 149 1.971927 6 C s 95 -1.871687 4 C s 91 -1.747952 4 C s 64 -1.566159 3 O s 12 -1.508361 1 O py 119 -1.158921 5 C px 340 -1.131449 13 C py Vector 405 Occ=0.000000D+00 E= 7.484269D+00 MO Center= -1.4D+00, -2.4D-01, -4.1D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.838858 1 O s 68 -2.817253 3 O s 284 2.320846 11 O s 38 -2.157958 2 N px 92 2.121231 4 C px 42 -1.973867 2 N px 311 -1.879460 12 O s 280 1.851751 11 O s 254 1.822469 10 N px 64 -1.788478 3 O s Vector 406 Occ=0.000000D+00 E= 7.497572D+00 MO Center= -9.4D-02, 9.5D-01, 5.5D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 2.992634 12 O s 172 -2.609833 7 C s 68 -2.525675 3 O s 334 2.512310 13 C s 118 -2.444752 5 C s 284 -2.269713 11 O s 254 -2.107697 10 N px 14 1.945507 1 O s 92 1.952085 4 C px 307 1.876924 12 O s Vector 407 Occ=0.000000D+00 E= 7.510644D+00 MO Center= -4.5D-02, 9.4D-01, 3.9D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 3.760284 10 N s 14 2.757516 1 O s 95 2.438210 4 C s 68 -2.358391 3 O s 149 -2.112216 6 C s 38 -1.987970 2 N px 42 -1.981016 2 N px 92 1.944206 4 C px 280 -1.758658 11 O s 172 -1.747404 7 C s Vector 408 Occ=0.000000D+00 E= 7.650675D+00 MO Center= 2.0D+00, 1.9D+00, 1.2D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.440165 4 C s 145 2.376365 6 C s 174 2.345771 7 C py 200 2.354891 8 O px 149 -2.294136 6 C s 400 -2.280182 17 H s 334 -1.826110 13 C s 203 -1.678507 8 O s 253 1.586671 10 N s 177 1.528852 7 C px Vector 409 Occ=0.000000D+00 E= 7.713918D+00 MO Center= -8.1D-01, 4.2D-01, -1.7D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 2.236214 14 O s 420 2.136077 19 H s 334 -1.771097 13 C s 363 -1.559853 14 O py 232 1.193433 9 C py 340 -1.192721 13 C py 362 1.082520 14 O px 149 -1.030169 6 C s 231 0.990171 9 C px 364 0.984618 14 O pz Vector 410 Occ=0.000000D+00 E= 2.397836D+01 MO Center= 1.0D+00, -4.4D-01, 1.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.886926 4 C s 149 -1.554872 6 C s 137 1.086502 6 C s 110 1.077040 5 C s 334 -1.065877 13 C s 136 -0.995910 6 C s 109 -0.986151 5 C s 83 0.957338 4 C s 164 0.882909 7 C s 82 -0.876559 4 C s Vector 411 Occ=0.000000D+00 E= 2.421135D+01 MO Center= -1.2D-01, -1.7D-01, -1.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.927655 13 C s 326 1.643330 13 C s 325 -1.490622 13 C s 95 1.030674 4 C s 149 -1.030066 6 C s 83 -1.003343 4 C s 93 -0.952695 4 C py 82 0.911022 4 C s 218 -0.885139 9 C s 217 0.803556 9 C s Vector 412 Occ=0.000000D+00 E= 2.428815D+01 MO Center= 9.9D-01, 2.0D-01, 3.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 164 1.632134 7 C s 163 -1.472374 7 C s 83 -0.939379 4 C s 218 0.931618 9 C s 82 0.849332 4 C s 168 -0.853190 7 C s 217 -0.841520 9 C s 95 0.830115 4 C s 257 -0.768767 10 N s 110 -0.704413 5 C s Vector 413 Occ=0.000000D+00 E= 2.430568D+01 MO Center= 8.0D-01, 2.7D-01, 3.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 1.389338 9 C s 217 -1.256757 9 C s 164 -1.136984 7 C s 163 1.026713 7 C s 137 0.978500 6 C s 83 -0.920277 4 C s 136 -0.886475 6 C s 82 0.831947 4 C s 227 0.659212 9 C px 222 -0.604607 9 C s Vector 414 Occ=0.000000D+00 E= 2.433830D+01 MO Center= 1.3D+00, -1.1D+00, 3.7D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 1.698547 5 C s 109 -1.535560 5 C s 137 -1.131807 6 C s 136 1.024025 6 C s 83 -0.827889 4 C s 149 0.809384 6 C s 82 0.749033 4 C s 114 -0.744778 5 C s 95 -0.684079 4 C s 120 0.623025 5 C py Vector 415 Occ=0.000000D+00 E= 2.453700D+01 MO Center= 3.3D-01, -2.1D-01, -3.3D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 326 1.423398 13 C s 325 -1.273476 13 C s 149 1.170305 6 C s 95 -1.115070 4 C s 137 -0.953095 6 C s 118 -0.919814 5 C s 218 0.879060 9 C s 83 0.857318 4 C s 136 0.853523 6 C s 330 -0.809514 13 C s Vector 416 Occ=0.000000D+00 E= 3.583561D+01 MO Center= -6.6D-01, 3.8D-01, 1.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 245 -1.813359 10 N s 244 1.693584 10 N s 29 -1.420322 2 N s 28 1.326674 2 N s 149 0.906853 6 C s 95 -0.807366 4 C s 257 -0.803309 10 N s 227 -0.655186 9 C px 226 0.542362 9 C s 228 0.529851 9 C py Vector 417 Occ=0.000000D+00 E= 3.585481D+01 MO Center= -6.8D-01, -7.3D-01, -1.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 -1.814317 2 N s 28 1.693723 2 N s 245 1.421511 10 N s 244 -1.326859 10 N s 41 -0.911188 2 N s 118 0.740040 5 C s 93 -0.731007 4 C py 257 0.704085 10 N s 228 -0.631902 9 C py 227 0.562525 9 C px Vector 418 Occ=0.000000D+00 E= 5.024055D+01 MO Center= -1.0D+00, 5.6D-01, 7.4D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.685144 10 N s 272 1.346447 11 O s 41 1.299539 2 N s 271 -1.289613 11 O s 299 1.192681 12 O s 298 -1.142363 12 O s 56 1.061392 3 O s 55 -1.016634 3 O s 2 0.903301 1 O s 1 -0.865287 1 O s Vector 419 Occ=0.000000D+00 E= 5.025494D+01 MO Center= -8.3D-01, -9.0D-01, -1.7D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.562802 2 N s 2 1.349115 1 O s 1 -1.291888 1 O s 56 1.278711 3 O s 257 -1.277793 10 N s 55 -1.224364 3 O s 299 -1.059699 12 O s 298 1.014635 12 O s 272 -0.879051 11 O s 271 0.841659 11 O s Vector 420 Occ=0.000000D+00 E= 5.027110D+01 MO Center= 1.7D+00, 1.7D+00, 1.1D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 -2.189340 8 O s 190 2.092425 8 O s 199 -1.019082 8 O s 174 0.752659 7 C py 145 0.737710 6 C s 173 0.724308 7 C px 118 -0.709949 5 C s 272 -0.679210 11 O s 271 0.650056 11 O s 334 -0.595941 13 C s Vector 421 Occ=0.000000D+00 E= 5.033818D+01 MO Center= -7.7D-01, 4.6D-01, -1.6D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 353 -2.245460 14 O s 352 2.146412 14 O s 361 -0.954757 14 O s 334 0.464702 13 C s 337 -0.433170 13 C pz 272 -0.429968 11 O s 271 0.410853 11 O s 357 0.395901 14 O s 145 0.361277 6 C s 191 -0.358374 8 O s Vector 422 Occ=0.000000D+00 E= 5.036068D+01 MO Center= -9.2D-01, 3.7D-01, 1.6D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 299 -1.275941 12 O s 272 1.219033 11 O s 298 1.218628 12 O s 271 -1.164249 11 O s 56 -1.130229 3 O s 55 1.079479 3 O s 2 0.983935 1 O s 1 -0.939831 1 O s 311 0.612216 12 O s 280 0.541037 11 O s Vector 423 Occ=0.000000D+00 E= 5.036718D+01 MO Center= -7.8D-01, -6.8D-01, -1.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 -1.319807 1 O s 1 1.260468 1 O s 56 1.218249 3 O s 55 -1.163372 3 O s 299 -1.121822 12 O s 298 1.071275 12 O s 272 0.897945 11 O s 271 -0.857462 11 O s 334 -0.834623 13 C s 10 -0.555784 1 O s center of mass -------------- x = -0.04064766 y = 0.02102821 z = -0.00004809 moments of inertia (a.u.) ------------------ 3491.177892989222 -189.825046492625 -442.060107256542 -189.825046492625 1801.922405386109 -877.345446788348 -442.060107256542 -877.345446788348 4104.138000666802 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -52.000000 -52.000000 103.000000 1 1 0 0 2.064091 0.782427 0.782427 0.499238 1 0 1 0 0.250221 -0.727518 -0.727518 1.705258 1 0 0 1 0.618305 0.216011 0.216011 0.186282 2 2 0 0 -62.481299 -357.330044 -357.330044 652.178789 2 1 1 0 -1.760325 -45.770761 -45.770761 89.781198 2 1 0 1 -0.322858 -118.059280 -118.059280 235.795702 2 0 2 0 -94.864676 -780.447420 -780.447420 1466.030165 2 0 1 1 -11.336028 -225.144779 -225.144779 438.953530 2 0 0 2 -67.824821 -187.169486 -187.169486 306.514150 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 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: 428 number of shells: 184 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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: 911 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=pbe0 formula=C6H5N2O6 charge=-1 mult=1 charge = -1.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.274648 -6.789315 -1.464283 0.000031 -0.000046 0.000032 2 N -1.357500 -4.712971 -1.351475 0.000004 -0.000028 -0.000001 3 O -3.641579 -4.482328 -1.758361 -0.000055 0.000026 -0.000027 4 C 0.035623 -2.545783 -0.709937 0.000032 0.000085 -0.000124 5 C 2.542362 -2.780876 -0.100875 -0.000015 0.000039 -0.000142 6 C 3.925910 -0.747125 0.808681 0.000030 0.000002 0.000102 7 C 2.716243 1.550071 1.341323 0.000041 -0.000063 -0.000001 8 O 4.086266 3.434265 2.393000 -0.000014 0.000067 -0.000105 9 C 0.168140 1.859358 0.782033 -0.000120 0.000031 0.000060 10 N -1.168216 4.064175 1.341125 -0.000021 -0.000025 -0.000112 11 O -3.294369 4.307572 0.346395 0.000146 0.000022 0.000060 12 O -0.290579 5.691416 2.756982 -0.000063 0.000086 0.000039 13 C -1.269437 -0.056452 -0.744669 -0.000011 -0.000195 -0.000060 14 O -1.559224 0.764840 -3.322632 0.000032 0.000073 0.000061 15 H 3.402942 -4.626332 -0.288267 -0.000021 -0.000047 0.000060 16 H 5.921717 -0.945272 1.229173 -0.000010 0.000032 -0.000035 17 H 5.772873 2.797284 2.594059 0.000023 -0.000046 0.000106 18 H -3.161773 -0.260828 0.053472 0.000037 0.000061 0.000076 19 H -2.676486 2.195223 -3.197842 -0.000046 -0.000074 0.000011 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.02 | 21.65 | ---------------------------------------- | WALL | 0.02 | 24.12 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 14 -791.76719274 -2.2D-06 0.00015 0.00003 0.00184 0.01026 1898.4 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 1.24064 0.00005 2 Stretch 2 3 1.23376 0.00006 3 Stretch 2 4 1.40497 0.00005 4 Stretch 4 5 1.37076 -0.00001 5 Stretch 4 13 1.48746 -0.00003 6 Stretch 5 6 1.38778 0.00006 7 Stretch 5 15 1.08209 0.00003 8 Stretch 6 7 1.40248 -0.00001 9 Stretch 6 16 1.08440 -0.00002 10 Stretch 7 8 1.35258 0.00002 11 Stretch 7 9 1.39016 0.00004 12 Stretch 8 17 0.95996 0.00005 13 Stretch 9 10 1.39603 0.00004 14 Stretch 9 13 1.50307 0.00006 15 Stretch 10 11 1.24882 -0.00015 16 Stretch 10 12 1.23229 0.00006 17 Stretch 13 14 1.43994 -0.00007 18 Stretch 13 18 1.09218 -0.00001 19 Stretch 14 19 0.96273 -0.00003 20 Bend 1 2 3 122.12060 0.00001 21 Bend 1 2 4 119.48445 -0.00001 22 Bend 2 4 5 119.37407 -0.00001 23 Bend 2 4 13 118.44270 0.00000 24 Bend 3 2 4 118.38986 -0.00001 25 Bend 4 5 6 121.44628 0.00001 26 Bend 4 5 15 117.88029 -0.00001 27 Bend 4 13 9 110.83646 0.00002 28 Bend 4 13 14 109.17447 -0.00000 29 Bend 4 13 18 109.46403 0.00001 30 Bend 5 4 13 122.17974 0.00001 31 Bend 5 6 7 120.07155 -0.00000 32 Bend 5 6 16 120.66334 0.00001 33 Bend 6 5 15 120.63928 0.00000 34 Bend 6 7 8 118.48931 0.00001 35 Bend 6 7 9 120.13056 -0.00000 36 Bend 7 6 16 119.15015 -0.00001 37 Bend 7 8 17 106.56494 0.00001 38 Bend 7 9 10 122.99827 -0.00000 39 Bend 7 9 13 121.73141 -0.00003 40 Bend 8 7 9 121.37970 -0.00001 41 Bend 9 10 11 116.95209 -0.00001 42 Bend 9 10 12 121.46317 0.00007 43 Bend 9 13 14 111.07243 -0.00001 44 Bend 9 13 18 108.84319 -0.00003 45 Bend 10 9 13 114.91294 0.00003 46 Bend 11 10 12 121.58448 -0.00005 47 Bend 13 14 19 103.75197 -0.00002 48 Bend 14 13 18 107.37442 0.00001 49 Torsion 1 2 4 5 -3.11703 0.00001 50 Torsion 1 2 4 13 176.21889 0.00003 51 Torsion 2 4 5 6 -172.89189 0.00002 52 Torsion 2 4 5 15 4.99489 -0.00000 53 Torsion 2 4 13 9 160.91026 -0.00001 54 Torsion 2 4 13 14 -76.42990 -0.00000 55 Torsion 2 4 13 18 40.84188 0.00001 56 Torsion 3 2 4 5 176.07959 0.00000 57 Torsion 3 2 4 13 -4.58450 0.00002 58 Torsion 4 5 6 7 5.80252 -0.00001 59 Torsion 4 5 6 16 -178.12836 0.00000 60 Torsion 4 13 9 7 20.55170 -0.00002 61 Torsion 4 13 9 10 -166.11804 -0.00002 62 Torsion 4 13 14 19 169.63776 -0.00003 63 Torsion 5 4 13 9 -19.77349 0.00001 64 Torsion 5 4 13 14 102.88635 0.00002 65 Torsion 5 4 13 18 -139.84187 0.00003 66 Torsion 5 6 7 8 175.37437 0.00002 67 Torsion 5 6 7 9 -4.86039 0.00002 68 Torsion 6 5 4 13 7.79803 0.00000 69 Torsion 6 7 8 17 0.08741 -0.00005 70 Torsion 6 7 9 10 177.77850 0.00001 71 Torsion 6 7 9 13 -9.43688 0.00001 72 Torsion 7 6 5 15 -172.02642 0.00001 73 Torsion 7 9 10 11 167.16328 -0.00002 74 Torsion 7 9 10 12 -13.01863 -0.00001 75 Torsion 7 9 13 14 -100.99969 -0.00002 76 Torsion 7 9 13 18 140.98979 -0.00001 77 Torsion 8 7 6 16 -0.75410 -0.00000 78 Torsion 8 7 9 10 -2.46318 0.00001 79 Torsion 8 7 9 13 170.32144 0.00001 80 Torsion 9 7 6 16 179.01114 -0.00000 81 Torsion 9 7 8 17 -179.67476 -0.00005 82 Torsion 9 13 14 19 -67.84376 -0.00001 83 Torsion 10 9 13 14 72.33057 -0.00003 84 Torsion 10 9 13 18 -45.67995 -0.00001 85 Torsion 11 10 9 13 -6.07242 -0.00001 86 Torsion 12 10 9 13 173.74568 -0.00001 87 Torsion 13 4 5 15 -174.31520 -0.00002 88 Torsion 15 5 6 16 4.04269 0.00003 89 Torsion 18 13 14 19 51.05313 -0.00004 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 27 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 27 5s4p2d O 6-311++G(2d,2p) 11 27 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 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: 428 number of shells: 184 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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: 911 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 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12075E-06 Largest S eigenvalue : 8.77000E-06 !! The overlap matrix has 5 vectors deemed linearly dependent with eigenvalues: 1.12D-06 1.80D-06 2.34D-06 7.51D-06 8.77D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Time after variat. SCF: 1901.1 Time prior to 1st pass: 1901.2 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62248746 Stack Space remaining (MW): 62.26 62256420 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -791.7671877392 -1.72D+03 5.20D-05 4.12D-05 1908.8 d= 0,ls=0.0,diis 2 -791.7671940052 -6.27D-06 4.61D-06 5.03D-07 1916.4 d= 0,ls=0.0,diis 3 -791.7671940431 -3.79D-08 1.58D-06 6.23D-07 1923.8 Total DFT energy = -791.767194043055 One electron energy = -2944.638306380284 Coulomb energy = 1323.024392913537 Exchange-Corr. energy = -99.188820002721 Nuclear repulsion energy = 929.035539426414 Numeric. integr. density = 104.000004102648 Total iterative time = 22.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.913833D+01 MO Center= 2.2D+00, 1.8D+00, 1.3D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.551690 8 O s 191 0.469513 8 O s Vector 2 Occ=2.000000D+00 E=-1.907822D+01 MO Center= -1.7D+00, 2.3D+00, 1.8D-01, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.551612 11 O s 272 0.469530 11 O s Vector 3 Occ=2.000000D+00 E=-1.907745D+01 MO Center= -1.6D-01, 3.0D+00, 1.5D+00, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.551608 12 O s 299 0.469527 12 O s 257 -0.030153 10 N s Vector 4 Occ=2.000000D+00 E=-1.907667D+01 MO Center= -1.9D+00, -2.4D+00, -9.3D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.551671 3 O s 56 0.469582 3 O s 41 -0.026260 2 N s Vector 5 Occ=2.000000D+00 E=-1.907284D+01 MO Center= -1.5D-01, -3.6D+00, -7.7D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.551674 1 O s 2 0.469580 1 O s 41 -0.026516 2 N s Vector 6 Occ=2.000000D+00 E=-1.906423D+01 MO Center= -8.2D-01, 4.0D-01, -1.8D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 0.551693 14 O s 353 0.469534 14 O s Vector 7 Occ=2.000000D+00 E=-1.446662D+01 MO Center= -6.2D-01, 2.2D+00, 7.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 0.557912 10 N s 245 0.465538 10 N s Vector 8 Occ=2.000000D+00 E=-1.446260D+01 MO Center= -7.2D-01, -2.5D+00, -7.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.557911 2 N s 29 0.465540 2 N s Vector 9 Occ=2.000000D+00 E=-1.019186D+01 MO Center= 1.4D+00, 8.2D-01, 7.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.563376 7 C s 164 0.463075 7 C s 95 -0.029106 4 C s Vector 10 Occ=2.000000D+00 E=-1.015558D+01 MO Center= -6.7D-01, -3.0D-02, -3.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 0.563479 13 C s 326 0.462997 13 C s Vector 11 Occ=2.000000D+00 E=-1.012910D+01 MO Center= 8.9D-02, 9.8D-01, 4.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 0.563283 9 C s 218 0.463045 9 C s Vector 12 Occ=2.000000D+00 E=-1.012409D+01 MO Center= 5.1D-02, -1.4D+00, -3.7D-01, r^2= 7.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 0.556356 4 C s 83 0.457412 4 C s 109 0.087877 5 C s 110 0.072379 5 C s Vector 13 Occ=2.000000D+00 E=-1.012179D+01 MO Center= 1.3D+00, -1.5D+00, -6.0D-02, r^2= 7.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 0.556272 5 C s 110 0.457376 5 C s 82 -0.088019 4 C s 83 -0.072264 4 C s Vector 14 Occ=2.000000D+00 E=-1.010279D+01 MO Center= 2.1D+00, -4.0D-01, 4.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 0.563170 6 C s 137 0.463035 6 C s 95 -0.028377 4 C s 149 0.028069 6 C s Vector 15 Occ=2.000000D+00 E=-1.106254D+00 MO Center= -7.5D-01, 2.4D+00, 7.7D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.402363 10 N s 303 0.265575 12 O s 276 0.252047 11 O s 257 0.218195 10 N s 307 0.203610 12 O s 280 0.190188 11 O s 253 0.163071 10 N s 245 -0.144000 10 N s 311 -0.109118 12 O s 299 -0.094714 12 O s Vector 16 Occ=2.000000D+00 E=-1.103345D+00 MO Center= -8.8D-01, -2.7D+00, -7.7D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.403236 2 N s 60 0.266563 3 O s 6 0.253902 1 O s 41 0.213429 2 N s 64 0.199923 3 O s 10 0.194525 1 O s 37 0.155643 2 N s 29 -0.144202 2 N s 14 -0.101825 1 O s 68 -0.099094 3 O s Vector 17 Occ=2.000000D+00 E=-1.002082D+00 MO Center= 2.1D+00, 1.6D+00, 1.2D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 0.502457 8 O s 199 0.422150 8 O s 191 -0.176460 8 O s 168 0.173849 7 C s 190 -0.109653 8 O s 399 0.088605 17 H s 173 -0.086233 7 C px 226 -0.081305 9 C s 174 -0.078518 7 C py 197 -0.077921 8 O py Vector 18 Occ=2.000000D+00 E=-9.275548D-01 MO Center= -8.2D-01, 1.5D+00, 4.8D-03, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 303 -0.289826 12 O s 276 0.274324 11 O s 357 0.266897 14 O s 307 -0.248706 12 O s 280 0.240018 11 O s 361 0.225654 14 O s 250 -0.113880 10 N px 330 0.110772 13 C s 299 0.101565 12 O s 252 -0.098947 10 N pz Vector 19 Occ=2.000000D+00 E=-9.214873D-01 MO Center= -8.8D-01, -2.2D+00, -6.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.339684 1 O s 60 -0.330175 3 O s 10 0.296684 1 O s 64 -0.287818 3 O s 34 0.160335 2 N px 276 0.127127 11 O s 303 -0.121992 12 O s 2 -0.119249 1 O s 56 0.115730 3 O s 280 0.112579 11 O s Vector 20 Occ=2.000000D+00 E=-9.122328D-01 MO Center= -8.8D-01, 7.3D-01, -8.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 357 0.414307 14 O s 361 0.352302 14 O s 276 -0.199975 11 O s 280 -0.174534 11 O s 303 0.165864 12 O s 307 0.146722 12 O s 353 -0.145731 14 O s 330 0.138647 13 C s 60 -0.104471 3 O s 64 -0.091742 3 O s Vector 21 Occ=2.000000D+00 E=-7.693934D-01 MO Center= 5.4D-01, -2.9D-01, 4.4D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.216946 4 C s 114 0.211009 5 C s 95 0.207198 4 C s 222 0.197184 9 C s 141 0.175650 6 C s 149 -0.165813 6 C s 168 0.165479 7 C s 41 -0.163126 2 N s 91 0.150920 4 C s 226 0.146175 9 C s Vector 22 Occ=2.000000D+00 E=-7.179826D-01 MO Center= -1.3D-02, 1.5D-01, 1.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 222 0.265692 9 C s 257 -0.247689 10 N s 87 -0.215829 4 C s 41 0.174158 2 N s 114 -0.152956 5 C s 253 0.143895 10 N s 226 0.141488 9 C s 276 -0.126935 11 O s 280 -0.126965 11 O s 251 -0.124581 10 N py Vector 23 Occ=2.000000D+00 E=-6.786529D-01 MO Center= 6.8D-01, -4.9D-01, 9.2D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.280791 6 C s 87 -0.157880 4 C s 145 0.158582 6 C s 168 0.149914 7 C s 41 0.147914 2 N s 37 -0.136020 2 N s 114 0.131763 5 C s 33 -0.116413 2 N s 60 0.113431 3 O s 64 0.111333 3 O s Vector 24 Occ=2.000000D+00 E=-5.919221D-01 MO Center= 4.4D-01, 4.0D-01, 2.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 0.239019 5 C s 168 -0.208447 7 C s 249 0.197763 10 N s 253 0.190883 10 N s 330 -0.179149 13 C s 118 0.154595 5 C s 280 -0.143000 11 O s 276 -0.139885 11 O s 307 -0.134367 12 O s 303 -0.128342 12 O s Vector 25 Occ=2.000000D+00 E=-5.869941D-01 MO Center= 7.4D-02, -3.9D-01, -1.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.266933 13 C s 168 -0.198949 7 C s 33 -0.193241 2 N s 37 -0.194102 2 N s 334 0.157406 13 C s 10 0.147230 1 O s 172 -0.145565 7 C s 6 0.140504 1 O s 64 0.126224 3 O s 89 0.126428 4 C py Vector 26 Occ=2.000000D+00 E=-5.300187D-01 MO Center= 1.2D+00, -7.3D-02, 3.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.227358 6 C s 145 0.207471 6 C s 95 0.193349 4 C s 149 -0.193199 6 C s 114 -0.181227 5 C s 118 -0.151559 5 C s 196 0.141584 8 O px 33 0.122442 2 N s 170 -0.120605 7 C py 64 -0.116072 3 O s Vector 27 Occ=2.000000D+00 E=-4.701481D-01 MO Center= 6.4D-01, 7.1D-01, 3.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 0.189058 8 O px 222 0.166286 9 C s 226 0.157830 9 C s 249 -0.142973 10 N s 253 -0.142823 10 N s 280 0.134321 11 O s 307 0.132580 12 O s 10 -0.130389 1 O s 200 0.129156 8 O px 169 -0.127089 7 C px Vector 28 Occ=2.000000D+00 E=-4.568175D-01 MO Center= 2.9D-01, 7.1D-01, 4.1D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.201063 12 O s 303 0.170000 12 O s 249 -0.165147 10 N s 280 0.152559 11 O s 253 -0.142865 10 N s 276 0.129044 11 O s 334 0.119541 13 C s 196 -0.118875 8 O px 87 -0.117696 4 C s 91 -0.117465 4 C s Vector 29 Occ=2.000000D+00 E=-4.347632D-01 MO Center= -6.5D-01, -1.4D+00, -4.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.344337 6 C s 95 0.336700 4 C s 64 -0.236421 3 O s 10 -0.212990 1 O s 60 -0.199624 3 O s 6 -0.177108 1 O s 33 0.174127 2 N s 37 0.156627 2 N s 61 0.144545 3 O px 35 -0.130484 2 N py Vector 30 Occ=2.000000D+00 E=-4.143466D-01 MO Center= -3.1D-01, -8.8D-03, -1.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.126581 2 N pz 250 -0.121933 10 N px 340 0.112843 13 C py 10 -0.108931 1 O s 252 0.109440 10 N pz 280 -0.108162 11 O s 35 -0.102919 2 N py 333 0.099311 13 C pz 359 0.095762 14 O py 276 -0.093208 11 O s Vector 31 Occ=2.000000D+00 E=-4.039653D-01 MO Center= 4.1D-02, 7.3D-01, 4.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 0.203837 10 N pz 95 -0.161664 4 C s 307 -0.162357 12 O s 303 -0.132691 12 O s 149 0.130243 6 C s 169 -0.129869 7 C px 248 0.129387 10 N pz 305 -0.123290 12 O py 10 0.118649 1 O s 256 0.114393 10 N pz Vector 32 Occ=2.000000D+00 E=-4.025095D-01 MO Center= -5.8D-01, -1.2D-01, 6.0D-03, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.214333 2 N pz 251 0.160972 10 N py 252 -0.147793 10 N pz 32 0.135763 2 N pz 40 0.130643 2 N pz 306 -0.115004 12 O pz 63 0.114386 3 O pz 9 0.106423 1 O pz 247 0.102361 10 N py 256 -0.100812 10 N pz Vector 33 Occ=2.000000D+00 E=-3.939106D-01 MO Center= -3.3D-01, -1.6D-01, -8.2D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.181060 11 O s 250 0.165889 10 N px 95 0.145538 4 C s 149 -0.143515 6 C s 276 0.138813 11 O s 87 0.134312 4 C s 34 -0.116331 2 N px 380 -0.113444 15 H s 64 -0.111340 3 O s 332 -0.110153 13 C py Vector 34 Occ=2.000000D+00 E=-3.834095D-01 MO Center= -6.9D-01, -3.4D-01, -2.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.258994 6 C s 95 0.252848 4 C s 10 -0.190012 1 O s 280 0.172104 11 O s 307 -0.163067 12 O s 64 0.153217 3 O s 6 -0.143662 1 O s 231 0.134223 9 C px 8 0.132356 1 O py 61 -0.126737 3 O px Vector 35 Occ=2.000000D+00 E=-3.777287D-01 MO Center= -7.6D-01, 3.8D-01, -3.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.183165 12 O s 36 0.163921 2 N pz 359 -0.136439 14 O py 358 0.130439 14 O px 361 0.130186 14 O s 306 0.129249 12 O pz 251 -0.126112 10 N py 303 0.126471 12 O s 420 -0.123082 19 H s 333 -0.116676 13 C pz Vector 36 Occ=2.000000D+00 E=-3.659261D-01 MO Center= 3.1D-01, -1.2D+00, -1.4D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.200351 3 O s 149 0.195243 6 C s 95 -0.189396 4 C s 34 0.168525 2 N px 61 -0.167234 3 O px 199 0.156026 8 O s 116 0.146764 5 C py 60 0.137295 3 O s 197 0.137272 8 O py 380 -0.133932 15 H s Vector 37 Occ=2.000000D+00 E=-3.392464D-01 MO Center= 8.8D-01, -2.4D-03, 5.4D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 142 0.204398 6 C px 390 0.183214 16 H s 331 0.177094 13 C px 138 0.141370 6 C px 389 0.125941 16 H s 327 0.116407 13 C px 146 0.103503 6 C px 41 0.098356 2 N s 170 0.098375 7 C py 410 -0.097877 18 H s Vector 38 Occ=2.000000D+00 E=-3.249389D-01 MO Center= 1.0D+00, 6.5D-01, 4.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.196176 8 O pz 202 0.169465 8 O pz 95 -0.142370 4 C s 149 0.141714 6 C s 171 0.134303 7 C pz 194 0.130609 8 O pz 332 -0.122316 13 C py 197 -0.116540 8 O py 231 -0.099675 9 C px 116 -0.096622 5 C py Vector 39 Occ=2.000000D+00 E=-3.135481D-01 MO Center= 8.7D-01, 7.2D-01, 4.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.307057 4 C s 149 -0.305871 6 C s 198 -0.217061 8 O pz 202 -0.189514 8 O pz 332 -0.145897 13 C py 194 -0.144916 8 O pz 171 -0.134553 7 C pz 233 0.128768 9 C pz 196 0.123271 8 O px 231 0.102527 9 C px Vector 40 Occ=2.000000D+00 E=-2.937090D-01 MO Center= 1.3D+00, 2.6D-01, 3.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 197 0.234667 8 O py 201 0.181697 8 O py 193 0.158750 8 O py 199 0.156882 8 O s 115 -0.149843 5 C px 88 0.115893 4 C px 143 0.114896 6 C py 142 0.105607 6 C px 111 -0.104810 5 C px 390 0.104788 16 H s Vector 41 Occ=2.000000D+00 E=-2.683412D-01 MO Center= 8.7D-01, 1.9D-01, -7.6D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.206019 6 C s 95 0.204557 4 C s 360 0.175741 14 O pz 197 -0.159125 8 O py 364 0.147621 14 O pz 170 0.138665 7 C py 199 -0.139327 8 O s 116 0.133082 5 C py 361 -0.132505 14 O s 201 -0.128178 8 O py Vector 42 Occ=2.000000D+00 E=-2.398842D-01 MO Center= -2.2D-01, -3.3D-03, -6.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.215698 4 C s 361 -0.210945 14 O s 149 -0.199111 6 C s 359 0.163185 14 O py 360 0.152449 14 O pz 357 -0.139323 14 O s 363 0.133675 14 O py 364 0.131510 14 O pz 420 0.127995 19 H s 355 0.112380 14 O py Vector 43 Occ=2.000000D+00 E=-2.151971D-01 MO Center= 1.0D+00, -5.0D-01, 5.9D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.211498 5 C pz 144 0.174585 6 C pz 198 -0.161838 8 O pz 121 0.153914 5 C pz 202 -0.148881 8 O pz 113 0.132430 5 C pz 148 0.132126 6 C pz 90 0.121764 4 C pz 360 0.111456 14 O pz 140 0.110287 6 C pz Vector 44 Occ=2.000000D+00 E=-1.845535D-01 MO Center= -8.7D-01, 1.8D+00, 3.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 0.375865 10 N s 278 0.258908 11 O py 282 0.244553 11 O py 274 0.177865 11 O py 305 0.168615 12 O py 284 -0.156352 11 O s 304 -0.152858 12 O px 232 -0.150366 9 C py 308 -0.148396 12 O px 309 0.144772 12 O py Vector 45 Occ=2.000000D+00 E=-1.815158D-01 MO Center= -9.0D-01, -2.0D+00, -6.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.319008 2 N s 62 -0.224339 3 O py 66 -0.213855 3 O py 7 -0.166899 1 O px 8 -0.167628 1 O py 11 -0.166676 1 O px 58 -0.154170 3 O py 12 -0.140766 1 O py 9 -0.130771 1 O pz 13 -0.120792 1 O pz Vector 46 Occ=2.000000D+00 E=-1.771263D-01 MO Center= -9.4D-01, 1.3D+00, 3.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.287347 4 C s 149 -0.273904 6 C s 279 -0.213953 11 O pz 306 0.206277 12 O pz 283 -0.198969 11 O pz 310 0.183174 12 O pz 9 -0.152478 1 O pz 275 -0.144066 11 O pz 13 -0.139577 1 O pz 302 0.138628 12 O pz Vector 47 Occ=2.000000D+00 E=-1.761282D-01 MO Center= -9.8D-01, -1.6D+00, -5.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.254285 3 O pz 67 0.231363 3 O pz 9 -0.228652 1 O pz 13 -0.209546 1 O pz 59 0.171251 3 O pz 5 -0.153508 1 O pz 279 0.143692 11 O pz 257 0.142474 10 N s 283 0.136144 11 O pz 41 -0.126979 2 N s Vector 48 Occ=2.000000D+00 E=-1.628352D-01 MO Center= -8.8D-01, -1.4D-01, -9.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 0.239784 14 O px 362 0.222661 14 O px 359 0.188884 14 O py 363 0.182816 14 O py 354 0.162116 14 O px 62 0.151922 3 O py 66 0.136096 3 O py 355 0.127522 14 O py 63 -0.110716 3 O pz 58 0.102406 3 O py Vector 49 Occ=2.000000D+00 E=-1.568864D-01 MO Center= -8.0D-01, 1.5D+00, 5.3D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 0.273914 12 O px 308 0.248488 12 O px 278 0.215867 11 O py 282 0.210904 11 O py 300 0.186828 12 O px 62 -0.165692 3 O py 66 -0.156122 3 O py 274 0.145825 11 O py 309 -0.135866 12 O py 305 -0.128352 12 O py Vector 50 Occ=2.000000D+00 E=-1.519306D-01 MO Center= -7.7D-01, -1.5D+00, -5.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.308490 6 C s 95 0.290157 4 C s 7 -0.261071 1 O px 62 0.243714 3 O py 11 -0.241724 1 O px 66 0.231605 3 O py 3 -0.178395 1 O px 58 0.165530 3 O py 304 0.142385 12 O px 308 0.133083 12 O px Vector 51 Occ=2.000000D+00 E=-1.368173D-01 MO Center= 4.6D-01, 3.7D-01, 2.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 0.205535 9 C pz 198 -0.159977 8 O pz 202 -0.154994 8 O pz 171 0.152467 7 C pz 90 -0.149175 4 C pz 229 0.140062 9 C pz 175 0.133708 7 C pz 221 0.129442 9 C pz 94 -0.119384 4 C pz 117 -0.119716 5 C pz Vector 52 Occ=2.000000D+00 E=-7.859138D-02 MO Center= 3.8D-01, -3.2D-01, 4.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 148 -0.211937 6 C pz 94 0.205683 4 C pz 90 0.201966 4 C pz 144 -0.202341 6 C pz 225 0.162954 9 C pz 229 0.153903 9 C pz 95 0.129815 4 C s 140 -0.129435 6 C pz 152 -0.129056 6 C pz 86 0.128012 4 C pz Vector 53 Occ=0.000000D+00 E= 4.654359D-02 MO Center= 4.2D-02, -1.7D-01, 1.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.262636 5 C pz 175 -0.209069 7 C pz 40 -0.201604 2 N pz 121 0.198688 5 C pz 341 0.183857 13 C pz 36 -0.180145 2 N pz 98 -0.172783 4 C pz 117 0.170059 5 C pz 171 -0.170113 7 C pz 260 0.168995 10 N pz Vector 54 Occ=0.000000D+00 E= 8.070945D-02 MO Center= 4.3D+00, 4.4D-01, 1.3D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 3.959395 16 H s 150 -3.409728 6 C px 95 -3.034058 4 C s 231 -1.634967 9 C px 402 1.307414 17 H s 149 1.155493 6 C s 96 -1.084234 4 C px 176 -0.963308 7 C s 230 -0.926561 9 C s 257 -0.928887 10 N s Vector 55 Occ=0.000000D+00 E= 9.073225D-02 MO Center= -2.7D-01, -1.2D-01, -9.9D-03, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.291000 6 C s 95 -1.052879 4 C s 340 -0.738549 13 C py 422 0.475211 19 H s 412 -0.467431 18 H s 152 0.439413 6 C pz 233 -0.441231 9 C pz 177 -0.422888 7 C px 392 -0.419767 16 H s 178 0.304156 7 C py Vector 56 Occ=0.000000D+00 E= 1.100953D-01 MO Center= 3.6D+00, -1.4D+00, 6.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 4.010145 15 H s 392 3.545964 16 H s 124 3.093346 5 C py 402 -2.493737 17 H s 150 -2.437632 6 C px 149 -2.404051 6 C s 177 2.278567 7 C px 122 -1.614254 5 C s 340 1.514161 13 C py 178 1.322005 7 C py Vector 57 Occ=0.000000D+00 E= 1.258862D-01 MO Center= -1.6D+00, 6.8D-01, -6.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 3.969909 18 H s 95 -3.462113 4 C s 392 -2.971916 16 H s 339 2.933898 13 C px 149 2.538382 6 C s 422 2.061098 19 H s 340 -2.044564 13 C py 150 1.974503 6 C px 338 -1.972688 13 C s 382 1.503074 15 H s Vector 58 Occ=0.000000D+00 E= 1.386489D-01 MO Center= 1.3D+00, -4.2D-01, -2.2D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 6.437779 16 H s 382 -5.652710 15 H s 124 -4.159543 5 C py 150 -3.898350 6 C px 149 -3.069731 6 C s 123 2.380846 5 C px 422 2.191629 19 H s 402 -1.943270 17 H s 340 -1.922250 13 C py 412 -1.816521 18 H s Vector 59 Occ=0.000000D+00 E= 1.452689D-01 MO Center= 3.4D-01, -7.8D-01, 6.4D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 5.468696 15 H s 412 -5.078945 18 H s 392 -4.757924 16 H s 339 -3.934910 13 C px 124 3.633602 5 C py 150 3.222202 6 C px 341 2.122961 13 C pz 123 -2.099518 5 C px 402 2.031331 17 H s 177 -2.015006 7 C px Vector 60 Occ=0.000000D+00 E= 1.671415D-01 MO Center= 7.7D-02, 5.7D-01, 6.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.028470 10 N s 231 5.884918 9 C px 150 5.036085 6 C px 392 -4.014976 16 H s 412 3.484212 18 H s 149 -3.330684 6 C s 177 -3.115960 7 C px 338 -3.128703 13 C s 41 2.930120 2 N s 402 2.714999 17 H s Vector 61 Occ=0.000000D+00 E= 1.711766D-01 MO Center= 8.3D-01, -4.3D-01, -4.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.139073 2 N s 97 2.298112 4 C py 95 -1.626107 4 C s 98 -1.485234 4 C pz 177 -1.379773 7 C px 125 1.304745 5 C pz 96 1.295661 4 C px 382 1.217441 15 H s 341 1.183749 13 C pz 402 1.153471 17 H s Vector 62 Occ=0.000000D+00 E= 1.750715D-01 MO Center= 1.0D+00, -1.4D-01, -5.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.138746 2 N s 97 2.954646 4 C py 340 -2.873253 13 C py 232 2.748689 9 C py 95 -1.946390 4 C s 422 1.451285 19 H s 14 -1.422291 1 O s 42 1.416260 2 N px 177 -1.391906 7 C px 341 1.316194 13 C pz Vector 63 Occ=0.000000D+00 E= 1.800042D-01 MO Center= 6.5D-01, 1.5D-01, 4.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.046094 6 C s 232 -5.058550 9 C py 95 -4.784548 4 C s 41 -3.938403 2 N s 97 -3.938930 4 C py 257 2.669878 10 N s 233 -2.546373 9 C pz 178 2.483644 7 C py 231 -2.035928 9 C px 338 1.925881 13 C s Vector 64 Occ=0.000000D+00 E= 1.839265D-01 MO Center= 3.1D+00, 5.2D-02, 7.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.074550 4 C s 149 -17.956631 6 C s 150 10.860248 6 C px 392 -8.112721 16 H s 231 8.008099 9 C px 97 7.929700 4 C py 96 5.747595 4 C px 177 5.210030 7 C px 41 5.093958 2 N s 340 4.806472 13 C py Vector 65 Occ=0.000000D+00 E= 2.003028D-01 MO Center= 1.1D+00, -9.0D-01, -7.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 2.077940 6 C px 392 -1.949414 16 H s 177 -1.702109 7 C px 125 -1.627145 5 C pz 149 1.616595 6 C s 341 1.455587 13 C pz 41 -1.437363 2 N s 152 1.294536 6 C pz 230 1.087382 9 C s 412 -1.070884 18 H s Vector 66 Occ=0.000000D+00 E= 2.062990D-01 MO Center= 6.3D-01, -1.5D-01, 1.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.776873 4 C s 232 5.795570 9 C py 257 -5.376916 10 N s 149 -4.804947 6 C s 178 -3.756424 7 C py 341 2.410663 13 C pz 179 -2.369726 7 C pz 412 -2.152842 18 H s 203 1.673317 8 O s 14 -1.657733 1 O s Vector 67 Occ=0.000000D+00 E= 2.107065D-01 MO Center= 2.1D+00, -1.1D+00, 2.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.612476 6 C s 392 -6.096362 16 H s 150 6.053065 6 C px 177 -5.123977 7 C px 382 -4.987560 15 H s 124 -4.298903 5 C py 340 -3.829515 13 C py 122 2.584415 5 C s 230 2.333611 9 C s 338 2.340313 13 C s Vector 68 Occ=0.000000D+00 E= 2.132421D-01 MO Center= 8.4D-01, 1.2D+00, 4.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.704447 6 C s 95 -4.831618 4 C s 231 -3.241176 9 C px 177 -3.100289 7 C px 179 2.927685 7 C pz 233 -2.522802 9 C pz 311 -2.168282 12 O s 338 2.141211 13 C s 259 1.863713 10 N py 123 -1.695007 5 C px Vector 69 Occ=0.000000D+00 E= 2.181029D-01 MO Center= 7.2D-01, -1.0D-01, 4.5D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.026464 4 C s 149 -17.902810 6 C s 178 -9.940673 7 C py 340 6.099349 13 C py 41 -5.858487 2 N s 257 -5.812728 10 N s 232 4.773233 9 C py 230 4.641242 9 C s 123 4.190692 5 C px 233 4.204377 9 C pz Vector 70 Occ=0.000000D+00 E= 2.320297D-01 MO Center= -1.1D+00, 5.1D-01, -1.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.122531 4 C s 339 -7.377841 13 C px 340 6.170960 13 C py 149 -5.135688 6 C s 412 -4.883560 18 H s 233 -3.907683 9 C pz 341 3.267458 13 C pz 231 2.621609 9 C px 422 -2.161025 19 H s 338 2.030631 13 C s Vector 71 Occ=0.000000D+00 E= 2.327661D-01 MO Center= 7.1D-01, -4.7D-01, -1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -6.322071 6 C s 95 6.217659 4 C s 178 -4.497986 7 C py 179 -4.429601 7 C pz 233 4.177994 9 C pz 232 4.125642 9 C py 257 -4.033327 10 N s 123 2.837420 5 C px 97 2.814242 4 C py 41 -2.381821 2 N s Vector 72 Occ=0.000000D+00 E= 2.421077D-01 MO Center= -4.9D-01, 4.2D-01, -7.4D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 7.199648 13 C px 412 7.075822 18 H s 257 -6.542551 10 N s 232 4.086615 9 C py 233 -3.745295 9 C pz 179 3.188932 7 C pz 149 -2.477955 6 C s 284 2.351705 11 O s 178 -2.234050 7 C py 392 -1.822594 16 H s Vector 73 Occ=0.000000D+00 E= 2.433845D-01 MO Center= -2.8D-01, -6.7D-02, 1.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 12.377975 10 N s 232 -9.509497 9 C py 97 -7.765936 4 C py 95 -6.218817 4 C s 41 -5.949649 2 N s 178 5.700050 7 C py 123 -5.513381 5 C px 149 5.451011 6 C s 124 5.247507 5 C py 151 -4.461352 6 C py Vector 74 Occ=0.000000D+00 E= 2.494777D-01 MO Center= 1.4D+00, -7.8D-01, 1.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -39.293653 6 C s 95 37.987813 4 C s 177 13.254435 7 C px 178 -10.697640 7 C py 123 10.228737 5 C px 231 10.160403 9 C px 340 8.709581 13 C py 41 -6.248828 2 N s 257 5.621748 10 N s 341 5.515269 13 C pz Vector 75 Occ=0.000000D+00 E= 2.527388D-01 MO Center= 8.9D-01, -7.8D-01, 1.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -9.808266 4 C s 41 9.198471 2 N s 124 -9.039290 5 C py 149 6.875793 6 C s 382 -6.860864 15 H s 340 -6.660027 13 C py 151 5.534362 6 C py 150 -4.863528 6 C px 392 3.998943 16 H s 97 3.757135 4 C py Vector 76 Occ=0.000000D+00 E= 2.586274D-01 MO Center= -7.4D-02, -5.0D-02, 1.8D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -18.968579 6 C s 95 18.538108 4 C s 340 6.868728 13 C py 231 6.488414 9 C px 311 5.042839 12 O s 341 4.817411 13 C pz 177 4.609104 7 C px 233 4.380605 9 C pz 98 -4.057857 4 C pz 257 -3.887276 10 N s Vector 77 Occ=0.000000D+00 E= 2.665206D-01 MO Center= 3.7D-01, -5.9D-01, -2.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.470374 4 C s 149 -13.138085 6 C s 232 10.901375 9 C py 231 10.024892 9 C px 150 9.207746 6 C px 178 -8.794511 7 C py 392 -7.557238 16 H s 233 6.833135 9 C pz 382 6.337704 15 H s 339 -5.775402 13 C px Vector 78 Occ=0.000000D+00 E= 2.683690D-01 MO Center= -5.8D-01, -4.0D-01, -3.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -20.572165 6 C s 95 19.750293 4 C s 340 9.375718 13 C py 233 8.047422 9 C pz 341 -7.534573 13 C pz 98 6.821060 4 C pz 177 6.828038 7 C px 124 5.008417 5 C py 41 4.968631 2 N s 178 -4.939045 7 C py Vector 79 Occ=0.000000D+00 E= 2.703812D-01 MO Center= 1.6D+00, -1.0D+00, -3.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.886529 4 C s 149 -10.767137 6 C s 125 7.564631 5 C pz 98 -6.857715 4 C pz 341 5.657383 13 C pz 152 -5.452317 6 C pz 178 -5.435091 7 C py 232 5.421498 9 C py 179 5.297225 7 C pz 150 4.674443 6 C px Vector 80 Occ=0.000000D+00 E= 2.818974D-01 MO Center= 5.8D-01, -1.5D-01, 3.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -11.080711 6 C s 95 10.913153 4 C s 177 10.724793 7 C px 123 6.578751 5 C px 150 -6.520466 6 C px 96 -5.888573 4 C px 124 4.542248 5 C py 258 4.080861 10 N px 178 -3.446348 7 C py 42 3.410641 2 N px Vector 81 Occ=0.000000D+00 E= 2.889785D-01 MO Center= 1.1D+00, -2.8D-02, 5.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.742624 6 C s 95 -7.016493 4 C s 177 -6.933759 7 C px 392 -6.591123 16 H s 41 6.367127 2 N s 150 6.350084 6 C px 14 -3.901990 1 O s 284 3.588171 11 O s 203 3.307492 8 O s 311 -3.296602 12 O s Vector 82 Occ=0.000000D+00 E= 3.020236D-01 MO Center= -1.1D+00, -1.8D-01, -3.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.612561 4 C s 149 -14.656639 6 C s 340 14.144933 13 C py 257 -10.059321 10 N s 42 -9.936156 2 N px 68 -8.771331 3 O s 284 8.168436 11 O s 96 6.506982 4 C px 341 6.538495 13 C pz 258 6.422958 10 N px Vector 83 Occ=0.000000D+00 E= 3.059249D-01 MO Center= -4.2D-01, -5.7D-02, 2.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -74.366046 6 C s 95 72.993707 4 C s 178 -24.996218 7 C py 231 23.511505 9 C px 177 17.854768 7 C px 232 16.993293 9 C py 340 15.050903 13 C py 123 14.070986 5 C px 233 12.435456 9 C pz 230 9.478633 9 C s Vector 84 Occ=0.000000D+00 E= 3.174320D-01 MO Center= 6.1D-01, 2.9D-01, 2.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.413609 10 N s 232 -8.203564 9 C py 311 -5.743274 12 O s 233 -3.685437 9 C pz 124 -3.560557 5 C py 150 3.246139 6 C px 341 3.064252 13 C pz 259 2.998799 10 N py 392 -2.673500 16 H s 260 2.620878 10 N pz Vector 85 Occ=0.000000D+00 E= 3.226538D-01 MO Center= 2.4D-01, -1.6D-01, -3.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 23.069727 6 C s 95 -17.457229 4 C s 231 -12.822393 9 C px 41 -11.699022 2 N s 97 -9.622669 4 C py 257 -8.636449 10 N s 96 -6.811244 4 C px 150 -5.445692 6 C px 340 -4.101848 13 C py 338 3.988809 13 C s Vector 86 Occ=0.000000D+00 E= 3.280963D-01 MO Center= 2.4D-01, -8.6D-01, 5.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 12.444947 2 N s 97 12.397529 4 C py 232 9.132463 9 C py 340 -7.405206 13 C py 257 -7.322289 10 N s 14 -6.302081 1 O s 43 -5.131375 2 N py 124 -5.073715 5 C py 231 -3.993220 9 C px 177 3.476346 7 C px Vector 87 Occ=0.000000D+00 E= 3.297430D-01 MO Center= -5.2D-02, -3.6D-01, 3.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 17.192407 4 C s 149 -12.442684 6 C s 41 -8.592661 2 N s 257 -6.952713 10 N s 150 5.984995 6 C px 340 5.912004 13 C py 178 -5.165769 7 C py 231 5.031457 9 C px 232 4.814513 9 C py 392 -4.260017 16 H s Vector 88 Occ=0.000000D+00 E= 3.403359D-01 MO Center= 8.4D-02, 1.9D-01, -2.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -13.326091 10 N s 97 13.258433 4 C py 232 12.635130 9 C py 41 12.465806 2 N s 149 -10.946051 6 C s 95 10.513583 4 C s 311 6.212722 12 O s 233 5.913437 9 C pz 96 4.980104 4 C px 340 -4.930962 13 C py Vector 89 Occ=0.000000D+00 E= 3.492010D-01 MO Center= -1.9D-01, -5.8D-01, -6.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 6.339591 6 C px 231 5.343937 9 C px 124 -4.220364 5 C py 257 3.427193 10 N s 392 -3.440872 16 H s 258 -3.394785 10 N px 177 -3.212858 7 C px 149 -3.166356 6 C s 284 -3.082688 11 O s 96 2.967489 4 C px Vector 90 Occ=0.000000D+00 E= 3.547171D-01 MO Center= -3.2D-01, -7.3D-02, -5.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.716114 10 N s 340 -4.654417 13 C py 95 -3.438635 4 C s 41 -3.178143 2 N s 149 2.976344 6 C s 98 -1.956627 4 C pz 232 -1.604633 9 C py 150 1.562612 6 C px 43 -1.455294 2 N py 124 -1.407571 5 C py Vector 91 Occ=0.000000D+00 E= 3.620876D-01 MO Center= 1.5D-01, 1.2D-01, -4.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 25.774872 4 C s 149 -23.166713 6 C s 150 10.766602 6 C px 340 10.717515 13 C py 97 7.941132 4 C py 96 7.571579 4 C px 231 7.561968 9 C px 42 -7.049873 2 N px 68 -5.890262 3 O s 41 5.602700 2 N s Vector 92 Occ=0.000000D+00 E= 3.656043D-01 MO Center= -4.9D-01, 5.2D-02, -3.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 8.718356 9 C py 41 8.423625 2 N s 149 -7.359693 6 C s 95 7.183445 4 C s 98 6.718546 4 C pz 97 6.152714 4 C py 178 -5.363832 7 C py 259 -4.327760 10 N py 257 -4.189077 10 N s 150 3.235970 6 C px Vector 93 Occ=0.000000D+00 E= 3.728459D-01 MO Center= 8.1D-02, 8.3D-01, 5.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 14.567422 10 N s 232 -6.826837 9 C py 41 5.721784 2 N s 284 -5.549742 11 O s 231 5.253209 9 C px 178 4.666060 7 C py 179 3.854602 7 C pz 258 -3.537637 10 N px 233 -3.480852 9 C pz 230 -3.099040 9 C s Vector 94 Occ=0.000000D+00 E= 3.798806D-01 MO Center= 1.1D-01, 2.2D-01, -1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 26.258696 6 C s 95 -22.504519 4 C s 177 -12.559327 7 C px 340 -10.787096 13 C py 178 7.872017 7 C py 257 -7.476742 10 N s 123 -6.280233 5 C px 258 -4.907722 10 N px 311 4.618387 12 O s 231 -4.356780 9 C px Vector 95 Occ=0.000000D+00 E= 3.844988D-01 MO Center= 2.5D-01, 8.4D-01, 2.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.946488 4 C s 149 -10.370285 6 C s 340 5.803786 13 C py 177 4.559314 7 C px 41 -3.620213 2 N s 311 -3.168474 12 O s 150 3.059841 6 C px 260 2.758386 10 N pz 172 2.200113 7 C s 231 2.110227 9 C px Vector 96 Occ=0.000000D+00 E= 3.900051D-01 MO Center= 1.8D-01, 6.8D-01, 1.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.932388 4 C s 340 8.616739 13 C py 149 -6.673368 6 C s 177 5.550829 7 C px 232 -4.586639 9 C py 341 -3.790847 13 C pz 150 3.389102 6 C px 233 3.139387 9 C pz 339 2.870398 13 C px 392 -2.761502 16 H s Vector 97 Occ=0.000000D+00 E= 3.935300D-01 MO Center= 4.4D-01, -5.8D-02, 3.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.093333 4 C s 149 -6.613937 6 C s 340 5.971313 13 C py 41 4.110056 2 N s 124 4.074688 5 C py 178 -3.932194 7 C py 179 -3.206013 7 C pz 382 3.198658 15 H s 258 3.027334 10 N px 150 2.917231 6 C px Vector 98 Occ=0.000000D+00 E= 3.985476D-01 MO Center= 5.5D-01, -5.3D-01, 3.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.829784 6 C s 124 5.979030 5 C py 150 5.435498 6 C px 382 5.293012 15 H s 123 -5.006313 5 C px 392 -4.237129 16 H s 177 -3.899476 7 C px 95 -3.837970 4 C s 179 3.126406 7 C pz 381 2.863091 15 H s Vector 99 Occ=0.000000D+00 E= 4.046776D-01 MO Center= 2.5D-01, 2.0D-01, 3.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -15.359183 6 C s 95 14.119549 4 C s 257 10.796636 10 N s 177 6.981806 7 C px 97 6.788337 4 C py 98 5.196226 4 C pz 150 5.139587 6 C px 231 4.808439 9 C px 233 4.763751 9 C pz 43 -3.583267 2 N py Vector 100 Occ=0.000000D+00 E= 4.101002D-01 MO Center= 1.5D-01, -3.7D-01, 9.0D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.796068 4 C s 340 12.575927 13 C py 149 -11.891412 6 C s 124 7.047657 5 C py 177 6.961588 7 C px 151 -6.828198 6 C py 41 -6.158997 2 N s 232 -5.707393 9 C py 150 5.048542 6 C px 97 -4.656379 4 C py Vector 101 Occ=0.000000D+00 E= 4.147308D-01 MO Center= 2.9D-02, 6.9D-01, 1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.880122 6 C s 95 -7.053549 4 C s 339 5.965689 13 C px 150 4.390760 6 C px 260 3.555728 10 N pz 412 3.393695 18 H s 340 -3.226437 13 C py 311 -3.192052 12 O s 392 -3.158216 16 H s 177 -2.751247 7 C px Vector 102 Occ=0.000000D+00 E= 4.185043D-01 MO Center= 4.9D-02, -8.1D-01, -1.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 11.314284 6 C px 231 11.128647 9 C px 149 -9.667354 6 C s 95 8.142535 4 C s 392 -6.620790 16 H s 257 6.496403 10 N s 124 5.496470 5 C py 338 -5.505577 13 C s 382 4.496922 15 H s 96 4.287959 4 C px Vector 103 Occ=0.000000D+00 E= 4.264980D-01 MO Center= -5.5D-02, -2.4D-02, 1.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 55.591157 4 C s 149 -51.047218 6 C s 178 -19.475699 7 C py 232 19.042987 9 C py 41 -17.971484 2 N s 177 14.233997 7 C px 231 13.267563 9 C px 230 9.217417 9 C s 97 8.701480 4 C py 341 7.365474 13 C pz Vector 104 Occ=0.000000D+00 E= 4.320190D-01 MO Center= -8.5D-02, -5.0D-01, -3.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 11.260002 2 N px 123 8.825235 5 C px 68 7.983246 3 O s 96 -7.718042 4 C px 149 -7.626170 6 C s 43 -7.159312 2 N py 95 6.995882 4 C s 14 -6.752743 1 O s 178 -6.496717 7 C py 232 6.183373 9 C py Vector 105 Occ=0.000000D+00 E= 4.336946D-01 MO Center= -1.8D-01, 1.0D+00, 3.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 31.722011 4 C s 149 -30.387543 6 C s 231 15.833336 9 C px 178 -10.335157 7 C py 258 -10.319006 10 N px 233 10.172377 9 C pz 150 9.393743 6 C px 232 8.015208 9 C py 260 -7.837720 10 N pz 311 7.583737 12 O s Vector 106 Occ=0.000000D+00 E= 4.408963D-01 MO Center= 2.1D-01, -7.5D-01, -1.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 34.334831 6 C s 95 -31.167591 4 C s 177 -14.099419 7 C px 123 -11.085320 5 C px 178 10.347311 7 C py 340 -8.213361 13 C py 233 -8.103765 9 C pz 150 7.403075 6 C px 231 -6.800953 9 C px 392 -6.160470 16 H s Vector 107 Occ=0.000000D+00 E= 4.451822D-01 MO Center= 2.0D-02, -5.4D-01, -3.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 7.179748 4 C pz 203 -6.544196 8 O s 177 6.164572 7 C px 44 -5.608855 2 N pz 150 -5.463777 6 C px 149 -4.291942 6 C s 259 -4.209774 10 N py 340 3.946298 13 C py 341 -3.917664 13 C pz 392 3.731687 16 H s Vector 108 Occ=0.000000D+00 E= 4.473136D-01 MO Center= 8.2D-02, -3.0D-01, 7.2D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.693358 4 C s 149 -6.442711 6 C s 177 4.926501 7 C px 232 4.293852 9 C py 124 3.742837 5 C py 382 3.519136 15 H s 179 3.380646 7 C pz 259 -3.248462 10 N py 341 2.730385 13 C pz 203 -2.678978 8 O s Vector 109 Occ=0.000000D+00 E= 4.556289D-01 MO Center= -3.2D-01, 2.7D-01, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.393032 6 C s 95 -9.554585 4 C s 340 6.833737 13 C py 232 -6.738635 9 C py 233 -6.663810 9 C pz 97 -6.536116 4 C py 257 -5.025536 10 N s 178 4.434891 7 C py 231 -4.452569 9 C px 177 -4.049586 7 C px Vector 110 Occ=0.000000D+00 E= 4.583509D-01 MO Center= 2.8D-01, -1.1D-01, 4.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 18.381748 6 C s 95 -14.228336 4 C s 124 -9.575032 5 C py 203 -8.729316 8 O s 233 -7.986406 9 C pz 340 -7.783514 13 C py 177 -6.627705 7 C px 178 6.104998 7 C py 382 -5.546365 15 H s 338 5.087673 13 C s Vector 111 Occ=0.000000D+00 E= 4.676735D-01 MO Center= -4.7D-01, 4.8D-01, -4.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 -8.995438 13 C px 231 8.194737 9 C px 179 -5.834396 7 C pz 177 -4.431612 7 C px 43 4.407669 2 N py 68 -4.125556 3 O s 95 4.128211 4 C s 259 4.112779 10 N py 340 4.059359 13 C py 233 4.030725 9 C pz Vector 112 Occ=0.000000D+00 E= 4.739604D-01 MO Center= -1.2D-01, -3.0D-02, 1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.422071 4 C s 149 -11.195471 6 C s 258 -7.127660 10 N px 150 6.671283 6 C px 42 -6.535391 2 N px 96 6.100985 4 C px 231 6.130194 9 C px 151 -5.542016 6 C py 284 -5.446156 11 O s 123 -5.302855 5 C px Vector 113 Occ=0.000000D+00 E= 4.796023D-01 MO Center= -3.4D-01, 4.2D-01, 3.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.207308 4 C s 232 -9.015437 9 C py 149 -8.047959 6 C s 259 8.052135 10 N py 340 7.362716 13 C py 177 5.496637 7 C px 311 -4.125091 12 O s 338 3.939413 13 C s 43 -3.858672 2 N py 341 3.620269 13 C pz Vector 114 Occ=0.000000D+00 E= 4.844863D-01 MO Center= -7.2D-01, -2.1D-02, -3.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -58.275991 6 C s 95 56.274128 4 C s 231 26.399457 9 C px 340 17.221364 13 C py 178 -16.982778 7 C py 150 11.486910 6 C px 232 10.393285 9 C py 177 9.937451 7 C px 338 -8.595122 13 C s 233 7.829645 9 C pz Vector 115 Occ=0.000000D+00 E= 4.862868D-01 MO Center= 5.4D-01, 1.3D+00, 5.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 178 10.514277 7 C py 95 -9.048733 4 C s 149 7.541277 6 C s 203 -6.984724 8 O s 232 -6.543598 9 C py 123 -4.544272 5 C px 124 4.395310 5 C py 230 -3.901760 9 C s 257 3.701214 10 N s 382 3.204312 15 H s Vector 116 Occ=0.000000D+00 E= 4.951778D-01 MO Center= -1.5D-01, -1.7D-01, -3.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 9.952919 6 C s 95 -7.476539 4 C s 203 6.550728 8 O s 42 -4.490859 2 N px 177 -4.279522 7 C px 124 -4.244703 5 C py 340 -3.904092 13 C py 341 -3.908639 13 C pz 401 -3.852133 17 H s 98 3.634208 4 C pz Vector 117 Occ=0.000000D+00 E= 5.070241D-01 MO Center= -2.6D-01, -4.6D-01, -5.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.934852 2 N py 340 6.865667 13 C py 14 6.452638 1 O s 421 -5.316361 19 H s 97 -4.762979 4 C py 95 4.621729 4 C s 260 4.567860 10 N pz 41 -4.237992 2 N s 232 -3.704477 9 C py 149 -3.550636 6 C s Vector 118 Occ=0.000000D+00 E= 5.113404D-01 MO Center= -4.1D-01, -6.0D-01, -6.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 28.484632 4 C s 149 -28.142292 6 C s 177 11.559776 7 C px 232 11.044814 9 C py 97 10.583269 4 C py 43 -7.855656 2 N py 178 -7.441012 7 C py 233 6.555298 9 C pz 14 -5.310006 1 O s 123 5.219950 5 C px Vector 119 Occ=0.000000D+00 E= 5.182207D-01 MO Center= 1.7D-01, 2.1D-02, -4.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 9.412284 13 C py 97 -6.866934 4 C py 203 -6.461883 8 O s 96 -5.750110 4 C px 41 -5.650131 2 N s 68 5.572982 3 O s 42 5.451637 2 N px 124 5.117264 5 C py 177 4.942723 7 C px 95 4.865504 4 C s Vector 120 Occ=0.000000D+00 E= 5.343969D-01 MO Center= 2.8D-01, 1.3D+00, 6.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 28.031363 4 C s 149 -23.582591 6 C s 257 -17.832246 10 N s 232 16.018803 9 C py 178 -11.142204 7 C py 259 -9.099665 10 N py 311 8.533295 12 O s 233 8.348036 9 C pz 150 6.524608 6 C px 230 6.316166 9 C s Vector 121 Occ=0.000000D+00 E= 5.430319D-01 MO Center= 8.5D-02, 2.0D-02, 1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 19.580889 4 C s 149 -19.140590 6 C s 257 -10.466094 10 N s 340 8.693102 13 C py 41 8.313155 2 N s 178 -6.316753 7 C py 284 6.321942 11 O s 177 6.005571 7 C px 68 -5.669629 3 O s 232 5.669791 9 C py Vector 122 Occ=0.000000D+00 E= 5.464053D-01 MO Center= -1.9D-01, -6.5D-01, -7.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -39.680748 6 C s 95 39.384003 4 C s 231 12.290629 9 C px 178 -11.990704 7 C py 232 11.641156 9 C py 177 11.535711 7 C px 341 8.421119 13 C pz 233 7.627390 9 C pz 365 7.613193 14 O s 123 6.507848 5 C px Vector 123 Occ=0.000000D+00 E= 5.547502D-01 MO Center= -7.2D-01, -3.3D-01, -2.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 22.130068 2 N s 14 -9.342732 1 O s 68 -8.470916 3 O s 257 7.281855 10 N s 95 -6.813024 4 C s 284 -6.074440 11 O s 149 4.926766 6 C s 311 -4.031650 12 O s 96 3.807051 4 C px 341 -3.785449 13 C pz Vector 124 Occ=0.000000D+00 E= 5.582648D-01 MO Center= -1.1D+00, -1.5D-01, -4.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 17.036048 10 N s 41 14.106202 2 N s 232 -10.418247 9 C py 95 -7.523978 4 C s 178 7.529734 7 C py 284 -7.049887 11 O s 97 6.950745 4 C py 339 6.560059 13 C px 68 -5.759392 3 O s 42 -4.985457 2 N px Vector 125 Occ=0.000000D+00 E= 5.732055D-01 MO Center= -3.9D-01, 1.1D+00, -6.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 15.484636 14 O s 149 -13.151254 6 C s 257 11.610895 10 N s 95 10.640522 4 C s 231 8.445537 9 C px 421 -8.218896 19 H s 258 -6.217478 10 N px 284 -6.044503 11 O s 340 -5.335119 13 C py 338 -4.757351 13 C s Vector 126 Occ=0.000000D+00 E= 5.810505D-01 MO Center= -3.7D-01, 3.6D-01, -2.5D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 28.256935 10 N s 41 -17.767695 2 N s 232 -13.167607 9 C py 284 -12.549163 11 O s 311 -10.784478 12 O s 14 10.111897 1 O s 97 -9.398369 4 C py 259 5.573744 10 N py 43 5.131153 2 N py 68 4.371210 3 O s Vector 127 Occ=0.000000D+00 E= 5.996236D-01 MO Center= 3.5D-01, -2.3D-01, 2.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -36.698828 6 C s 95 35.776035 4 C s 41 -16.849474 2 N s 178 -12.447418 7 C py 232 11.616766 9 C py 231 10.951107 9 C px 68 8.624290 3 O s 177 8.120690 7 C px 311 7.803764 12 O s 233 6.215834 9 C pz Vector 128 Occ=0.000000D+00 E= 6.223103D-01 MO Center= 1.1D+00, -2.7D-01, 1.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 12.809897 6 C s 95 -11.245871 4 C s 284 6.480004 11 O s 68 -5.788570 3 O s 232 -5.565524 9 C py 14 5.284095 1 O s 43 4.948309 2 N py 311 -4.867793 12 O s 178 4.691236 7 C py 97 -4.657756 4 C py Vector 129 Occ=0.000000D+00 E= 6.377202D-01 MO Center= 5.1D-01, -2.4D-01, 3.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -12.658509 12 O s 68 12.116515 3 O s 149 -12.172878 6 C s 42 9.828742 2 N px 257 9.543372 10 N s 95 9.346566 4 C s 177 7.963806 7 C px 258 7.636492 10 N px 14 -7.448878 1 O s 123 6.158750 5 C px Vector 130 Occ=0.000000D+00 E= 6.442229D-01 MO Center= 7.2D-01, 8.0D-01, 4.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 15.612326 12 O s 284 -11.902506 11 O s 258 -9.507185 10 N px 260 -8.118507 10 N pz 340 -7.571029 13 C py 97 7.032276 4 C py 41 6.236262 2 N s 259 -5.979967 10 N py 232 5.498215 9 C py 68 -4.352594 3 O s Vector 131 Occ=0.000000D+00 E= 6.483242D-01 MO Center= 5.7D-01, -8.8D-01, 1.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.589390 3 O s 150 9.641730 6 C px 42 7.886680 2 N px 14 -7.033956 1 O s 392 -6.448538 16 H s 43 -6.393820 2 N py 41 -6.062283 2 N s 145 -5.590608 6 C s 118 5.562421 5 C s 95 5.514927 4 C s Vector 132 Occ=0.000000D+00 E= 6.636030D-01 MO Center= 5.7D-01, 2.0D-01, -2.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 6.501932 13 C py 257 5.392274 10 N s 95 5.237809 4 C s 149 -5.015589 6 C s 150 4.870734 6 C px 68 -4.734065 3 O s 42 -4.520947 2 N px 41 4.200317 2 N s 311 -3.869768 12 O s 96 3.246113 4 C px Vector 133 Occ=0.000000D+00 E= 6.753081D-01 MO Center= 5.7D-01, -1.4D-01, 9.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 7.690077 11 O s 340 -7.540799 13 C py 257 -6.229091 10 N s 14 -5.833461 1 O s 97 5.029969 4 C py 43 -4.909209 2 N py 149 4.927870 6 C s 68 4.588405 3 O s 232 4.515277 9 C py 42 4.321215 2 N px Vector 134 Occ=0.000000D+00 E= 6.818625D-01 MO Center= 6.2D-02, 4.1D-01, 4.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 26.291152 4 C s 149 -26.202129 6 C s 311 -13.676373 12 O s 284 13.411575 11 O s 340 11.408321 13 C py 68 -11.301101 3 O s 14 10.940052 1 O s 178 -10.282999 7 C py 42 -9.636132 2 N px 258 9.633970 10 N px Vector 135 Occ=0.000000D+00 E= 6.869677D-01 MO Center= 4.5D-01, -1.1D+00, -2.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 16.204375 1 O s 149 14.122852 6 C s 95 -12.751581 4 C s 68 -12.395944 3 O s 42 -10.638183 2 N px 43 9.626793 2 N py 232 -6.459853 9 C py 123 -6.319019 5 C px 178 6.302803 7 C py 97 -5.947356 4 C py Vector 136 Occ=0.000000D+00 E= 6.962905D-01 MO Center= 2.5D-01, -5.9D-01, -1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -17.121292 6 C s 95 16.234730 4 C s 97 8.055425 4 C py 14 -7.842471 1 O s 41 5.940918 2 N s 232 5.670839 9 C py 421 -5.549801 19 H s 178 -5.044412 7 C py 123 4.736031 5 C px 231 4.572030 9 C px Vector 137 Occ=0.000000D+00 E= 7.003021D-01 MO Center= 1.1D+00, -5.3D-01, 1.7D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.396525 2 N s 149 -6.861121 6 C s 95 6.707748 4 C s 232 5.870150 9 C py 97 5.248443 4 C py 257 -4.833996 10 N s 311 4.125751 12 O s 98 3.945888 4 C pz 233 3.343896 9 C pz 96 3.263348 4 C px Vector 138 Occ=0.000000D+00 E= 7.107501D-01 MO Center= 4.0D-01, 5.3D-01, 3.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.271980 6 C s 95 -9.152167 4 C s 41 -8.041210 2 N s 257 -5.198934 10 N s 97 -4.789708 4 C py 177 -4.711204 7 C px 336 -3.939650 13 C py 68 3.387042 3 O s 284 3.356143 11 O s 340 -3.140401 13 C py Vector 139 Occ=0.000000D+00 E= 7.204362D-01 MO Center= 4.3D-01, -5.8D-01, 1.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 -6.950893 13 C py 41 6.622488 2 N s 95 -6.254052 4 C s 14 -5.748761 1 O s 311 4.835185 12 O s 43 -4.705139 2 N py 258 -4.393365 10 N px 97 4.299722 4 C py 177 -3.993961 7 C px 149 3.640428 6 C s Vector 140 Occ=0.000000D+00 E= 7.236854D-01 MO Center= 1.0D+00, 3.4D-01, 4.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 231 6.088991 9 C px 118 -5.360609 5 C s 177 -4.059063 7 C px 258 -3.835149 10 N px 150 3.541200 6 C px 145 3.509725 6 C s 120 -3.031189 5 C py 147 -3.030870 6 C py 257 2.999010 10 N s 96 2.950759 4 C px Vector 141 Occ=0.000000D+00 E= 7.471530D-01 MO Center= 1.9D-01, -1.4D-01, 1.9D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.696314 4 C s 149 -18.671816 6 C s 340 9.236141 13 C py 257 -8.907601 10 N s 177 7.848037 7 C px 284 5.680089 11 O s 178 -5.575977 7 C py 232 4.657973 9 C py 41 -4.359980 2 N s 258 4.130876 10 N px Vector 142 Occ=0.000000D+00 E= 7.529547D-01 MO Center= 1.0D+00, -3.6D-01, 1.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.714327 4 C s 14 5.682091 1 O s 149 -4.921067 6 C s 42 -4.255456 2 N px 172 -4.177048 7 C s 124 4.031566 5 C py 43 3.667663 2 N py 91 3.650925 4 C s 68 -3.524021 3 O s 147 3.499279 6 C py Vector 143 Occ=0.000000D+00 E= 7.595020D-01 MO Center= 1.2D-02, -4.6D-02, -1.8D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.971000 4 C s 149 -12.829071 6 C s 340 9.302035 13 C py 68 -5.793135 3 O s 14 4.946371 1 O s 42 -4.801592 2 N px 177 3.970595 7 C px 231 3.918417 9 C px 150 3.276316 6 C px 339 -3.225817 13 C px Vector 144 Occ=0.000000D+00 E= 7.774954D-01 MO Center= 8.5D-02, -9.0D-02, -2.8D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.895999 4 C s 149 -14.520903 6 C s 284 8.191178 11 O s 177 8.049898 7 C px 41 -7.399504 2 N s 311 -6.684315 12 O s 340 6.629294 13 C py 258 6.146272 10 N px 260 5.282589 10 N pz 150 -4.761751 6 C px Vector 145 Occ=0.000000D+00 E= 7.899373D-01 MO Center= -2.9D-01, -2.1D-01, 1.6D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.053509 6 C s 95 -6.003675 4 C s 411 -5.797312 18 H s 97 4.903137 4 C py 233 -4.787532 9 C pz 41 4.542912 2 N s 177 -4.512885 7 C px 340 -4.266800 13 C py 339 -3.876390 13 C px 232 -3.795001 9 C py Vector 146 Occ=0.000000D+00 E= 7.981541D-01 MO Center= -9.9D-02, 1.7D-01, -1.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.789777 10 N s 233 4.303606 9 C pz 260 -4.034567 10 N pz 149 -3.978132 6 C s 259 -3.710653 10 N py 284 -3.352430 11 O s 228 -3.329325 9 C py 338 -3.332584 13 C s 341 -3.198190 13 C pz 172 -2.851962 7 C s Vector 147 Occ=0.000000D+00 E= 8.052730D-01 MO Center= 5.5D-01, -6.5D-01, 1.7D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.084305 10 N s 41 4.633096 2 N s 227 4.384991 9 C px 232 -3.388883 9 C py 411 -2.882537 18 H s 93 2.801253 4 C py 172 -2.743510 7 C s 341 2.692693 13 C pz 421 -2.655048 19 H s 231 2.573783 9 C px Vector 148 Occ=0.000000D+00 E= 8.105314D-01 MO Center= 9.0D-01, -7.9D-01, -4.6D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.171211 2 N s 97 6.651219 4 C py 124 -5.519138 5 C py 340 -4.919735 13 C py 381 -4.085677 15 H s 14 -3.708218 1 O s 123 3.672009 5 C px 150 -3.676898 6 C px 232 3.320928 9 C py 151 3.246156 6 C py Vector 149 Occ=0.000000D+00 E= 8.273691D-01 MO Center= 6.6D-01, -5.4D-01, 1.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.479372 10 N s 124 -5.786953 5 C py 381 -4.807919 15 H s 120 -4.229008 5 C py 365 -3.229141 14 O s 41 3.182176 2 N s 382 -3.175892 15 H s 123 3.056685 5 C px 226 3.065017 9 C s 232 -2.836339 9 C py Vector 150 Occ=0.000000D+00 E= 8.312412D-01 MO Center= -1.6D-01, -5.9D-02, -4.8D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.999014 13 C s 227 2.904103 9 C px 257 2.844545 10 N s 172 -2.327690 7 C s 411 -2.040033 18 H s 150 -1.911144 6 C px 253 1.841400 10 N s 120 -1.668765 5 C py 260 -1.612382 10 N pz 92 1.568336 4 C px Vector 151 Occ=0.000000D+00 E= 8.451847D-01 MO Center= 8.8D-01, -4.1D-01, -4.2D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 10.065455 6 C px 95 8.855005 4 C s 149 -6.724780 6 C s 146 5.369550 6 C px 392 -5.307215 16 H s 123 -5.246882 5 C px 42 -5.129087 2 N px 145 -5.065703 6 C s 391 -4.759011 16 H s 93 -4.733332 4 C py Vector 152 Occ=0.000000D+00 E= 8.568259D-01 MO Center= 1.7D+00, 4.8D-01, 5.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 9.713726 6 C px 95 8.248390 4 C s 231 8.088007 9 C px 149 -6.588332 6 C s 145 4.682419 6 C s 392 -4.244681 16 H s 391 -4.100159 16 H s 258 -3.502714 10 N px 96 3.277935 4 C px 177 -3.090256 7 C px Vector 153 Occ=0.000000D+00 E= 8.748344D-01 MO Center= 1.2D+00, 7.4D-01, 7.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.490247 10 N s 95 -4.149142 4 C s 150 -3.569447 6 C px 97 -2.984306 4 C py 124 2.973013 5 C py 149 2.984261 6 C s 259 -2.984646 10 N py 258 2.688281 10 N px 228 -2.568470 9 C py 253 2.504364 10 N s Vector 154 Occ=0.000000D+00 E= 8.854210D-01 MO Center= 6.1D-01, 1.2D-01, 4.8D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.757118 6 C s 41 5.333767 2 N s 227 -4.953784 9 C px 365 -4.391068 14 O s 173 -4.364590 7 C px 68 -3.150285 3 O s 229 -2.999451 9 C pz 95 2.969392 4 C s 336 -2.578711 13 C py 97 2.266632 4 C py Vector 155 Occ=0.000000D+00 E= 9.006618D-01 MO Center= 1.4D+00, -7.4D-01, 2.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.148277 6 C s 119 -5.510955 5 C px 147 -5.494486 6 C py 124 -3.997857 5 C py 92 -3.391008 4 C px 284 -3.229274 11 O s 118 -3.088900 5 C s 258 -2.941851 10 N px 336 2.908986 13 C py 174 -2.829929 7 C py Vector 156 Occ=0.000000D+00 E= 9.071489D-01 MO Center= 9.3D-01, -3.4D-01, 6.7D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 12.189254 6 C s 95 -10.692407 4 C s 227 -8.314518 9 C px 118 7.491053 5 C s 257 -6.945220 10 N s 177 -6.625824 7 C px 173 -6.591749 7 C px 147 5.558069 6 C py 91 -5.168722 4 C s 203 5.007358 8 O s Vector 157 Occ=0.000000D+00 E= 9.282624D-01 MO Center= 7.8D-01, 7.3D-01, 4.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.807713 10 N s 226 -7.564240 9 C s 95 -7.255756 4 C s 232 -6.514271 9 C py 149 4.965143 6 C s 311 -4.420011 12 O s 233 -2.958613 9 C pz 97 -2.865711 4 C py 178 2.671230 7 C py 145 2.329125 6 C s Vector 158 Occ=0.000000D+00 E= 9.352559D-01 MO Center= 1.1D+00, -4.3D-01, 7.9D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -16.789900 6 C s 95 16.032036 4 C s 118 10.963342 5 C s 257 7.695091 10 N s 231 7.395060 9 C px 150 7.271822 6 C px 92 -6.525310 4 C px 172 -6.165347 7 C s 226 -5.399537 9 C s 334 -4.713113 13 C s Vector 159 Occ=0.000000D+00 E= 9.474527D-01 MO Center= -7.9D-02, -3.6D-01, -5.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.533220 4 C s 149 -14.194494 6 C s 41 -10.169410 2 N s 118 7.918228 5 C s 92 -7.504928 4 C px 91 5.916555 4 C s 336 5.319954 13 C py 145 -5.251788 6 C s 43 -4.813961 2 N py 178 -4.751433 7 C py Vector 160 Occ=0.000000D+00 E= 9.676852D-01 MO Center= 8.9D-01, 2.4D-01, 4.6D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.124466 4 C s 149 -7.214633 6 C s 91 6.494635 4 C s 172 6.194223 7 C s 41 -5.645009 2 N s 177 5.328981 7 C px 203 -4.964274 8 O s 228 -3.740759 9 C py 226 -3.456570 9 C s 119 2.945692 5 C px Vector 161 Occ=0.000000D+00 E= 9.739251D-01 MO Center= 3.5D-01, -1.2D+00, -2.7D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 9.855701 2 N s 91 -9.042723 4 C s 93 6.988729 4 C py 119 -5.042618 5 C px 334 -4.475443 13 C s 97 4.129781 4 C py 92 -4.073993 4 C px 118 3.807051 5 C s 258 -3.287252 10 N px 145 3.249418 6 C s Vector 162 Occ=0.000000D+00 E= 9.838162D-01 MO Center= 4.0D-01, 5.5D-02, 1.3D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 12.487146 9 C s 95 8.251713 4 C s 149 -7.012823 6 C s 172 -5.810520 7 C s 173 5.658929 7 C px 91 5.377486 4 C s 232 4.668242 9 C py 257 -4.366399 10 N s 93 4.332043 4 C py 231 4.003203 9 C px Vector 163 Occ=0.000000D+00 E= 9.914292D-01 MO Center= 1.2D+00, 4.5D-02, 2.7D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 173 10.314335 7 C px 95 -9.080827 4 C s 149 7.592685 6 C s 91 -7.384491 4 C s 147 -7.320794 6 C py 203 -6.823025 8 O s 172 6.158158 7 C s 119 -6.007408 5 C px 93 5.764280 4 C py 145 -5.783237 6 C s Vector 164 Occ=0.000000D+00 E= 1.005914D+00 MO Center= 5.2D-02, 7.3D-01, 2.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.967058 6 C s 228 -7.751279 9 C py 118 -6.762738 5 C s 174 6.386540 7 C py 334 -4.908934 13 C s 95 -4.649996 4 C s 149 4.513428 6 C s 92 3.964464 4 C px 229 -3.383054 9 C pz 203 -3.342683 8 O s Vector 165 Occ=0.000000D+00 E= 1.013502D+00 MO Center= 1.0D-01, -2.1D-01, -2.9D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.522529 13 C s 118 -5.309993 5 C s 257 -4.784908 10 N s 92 4.613069 4 C px 232 4.390754 9 C py 93 -3.667363 4 C py 336 -3.257859 13 C py 41 -3.226321 2 N s 340 -3.193484 13 C py 339 -3.096219 13 C px Vector 166 Occ=0.000000D+00 E= 1.018959D+00 MO Center= -1.8D-01, -9.2D-01, -3.8D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -18.543345 6 C s 95 18.298049 4 C s 177 6.033306 7 C px 41 -5.766982 2 N s 178 -5.200891 7 C py 231 5.147481 9 C px 91 5.014374 4 C s 93 -4.248321 4 C py 118 3.791076 5 C s 123 3.753374 5 C px Vector 167 Occ=0.000000D+00 E= 1.027507D+00 MO Center= -6.8D-01, -7.2D-02, 9.4D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -15.922702 6 C s 95 15.125381 4 C s 231 6.253932 9 C px 232 5.286911 9 C py 178 -4.373158 7 C py 177 4.127471 7 C px 97 3.388840 4 C py 98 3.324110 4 C pz 150 3.118851 6 C px 259 -3.055373 10 N py Vector 168 Occ=0.000000D+00 E= 1.030093D+00 MO Center= 9.2D-02, 9.0D-01, 8.9D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 14.004964 6 C s 95 -11.446911 4 C s 257 -7.966501 10 N s 177 -6.660137 7 C px 174 -5.333999 7 C py 203 5.338603 8 O s 340 -4.722520 13 C py 226 4.633250 9 C s 231 -3.792926 9 C px 233 -3.596862 9 C pz Vector 169 Occ=0.000000D+00 E= 1.054644D+00 MO Center= 1.5D-01, 5.9D-01, 6.4D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.486401 7 C s 203 -7.138337 8 O s 174 5.977801 7 C py 227 -4.378058 9 C px 95 4.005762 4 C s 229 -2.852396 9 C pz 175 2.481285 7 C pz 149 -2.451324 6 C s 228 -2.358417 9 C py 145 2.119919 6 C s Vector 170 Occ=0.000000D+00 E= 1.069683D+00 MO Center= -2.3D-01, -9.9D-01, -1.8D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.072367 2 N s 226 7.314550 9 C s 172 -5.870329 7 C s 95 -5.180903 4 C s 149 4.909809 6 C s 68 -4.237123 3 O s 173 3.357962 7 C px 340 3.273357 13 C py 145 2.912138 6 C s 284 2.773023 11 O s Vector 171 Occ=0.000000D+00 E= 1.090898D+00 MO Center= 2.5D-01, 9.3D-01, 3.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.508530 10 N s 226 6.083102 9 C s 95 -4.272950 4 C s 334 -3.866249 13 C s 365 -3.625381 14 O s 149 3.466570 6 C s 311 -3.074838 12 O s 145 2.806479 6 C s 228 -2.801030 9 C py 337 -2.675422 13 C pz Vector 172 Occ=0.000000D+00 E= 1.095881D+00 MO Center= 5.0D-01, -4.9D-01, -1.8D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.064314 4 C s 149 -11.227316 6 C s 91 -8.511176 4 C s 334 7.823552 13 C s 41 -7.465405 2 N s 178 -5.284534 7 C py 231 4.066841 9 C px 93 -3.992380 4 C py 120 3.966485 5 C py 232 3.970558 9 C py Vector 173 Occ=0.000000D+00 E= 1.115040D+00 MO Center= 5.6D-01, 7.0D-01, 3.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.390120 6 C s 118 -8.066393 5 C s 174 6.404024 7 C py 257 6.427235 10 N s 91 5.861780 4 C s 173 -5.785540 7 C px 227 -4.395530 9 C px 334 -4.245565 13 C s 284 -4.197098 11 O s 340 -4.043295 13 C py Vector 174 Occ=0.000000D+00 E= 1.127410D+00 MO Center= 4.2D-01, -1.7D-01, 2.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 8.174414 5 C s 95 7.297486 4 C s 149 -7.220832 6 C s 91 -5.976839 4 C s 119 -3.820464 5 C px 92 -3.778721 4 C px 145 -3.382029 6 C s 41 -3.272414 2 N s 340 3.214677 13 C py 177 2.760374 7 C px Vector 175 Occ=0.000000D+00 E= 1.139118D+00 MO Center= 7.8D-01, -2.5D-01, 6.1D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 13.401770 6 C s 172 -12.799936 7 C s 226 10.111653 9 C s 118 -9.009717 5 C s 91 8.905598 4 C s 146 -7.950744 6 C px 95 7.664833 4 C s 149 -6.965550 6 C s 174 6.989589 7 C py 334 -6.785342 13 C s Vector 176 Occ=0.000000D+00 E= 1.156410D+00 MO Center= 2.8D-01, 6.3D-01, 1.2D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.950366 4 C s 149 -14.911023 6 C s 172 -11.294516 7 C s 226 9.560898 9 C s 118 -6.107444 5 C s 178 -6.037253 7 C py 91 5.975772 4 C s 173 5.290355 7 C px 231 5.046914 9 C px 227 4.964010 9 C px Vector 177 Occ=0.000000D+00 E= 1.160940D+00 MO Center= -7.2D-02, -4.8D-02, -5.3D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 9.493507 13 C s 227 7.222959 9 C px 172 -6.327062 7 C s 173 4.256050 7 C px 174 -4.186923 7 C py 118 3.904726 5 C s 229 3.750221 9 C pz 145 -3.616718 6 C s 336 3.059868 13 C py 91 -3.036517 4 C s Vector 178 Occ=0.000000D+00 E= 1.191632D+00 MO Center= -2.7D-01, 3.8D-01, -4.8D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 13.287472 9 C s 172 -10.478532 7 C s 334 -5.336970 13 C s 91 4.762394 4 C s 173 4.766533 7 C px 95 -4.714286 4 C s 227 4.440298 9 C px 335 -4.462315 13 C px 149 3.337362 6 C s 118 -3.223403 5 C s Vector 179 Occ=0.000000D+00 E= 1.203984D+00 MO Center= 1.3D-02, -3.1D-01, -9.5D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 6.245246 6 C s 172 -4.101676 7 C s 311 -3.588714 12 O s 91 3.233976 4 C s 149 -3.092249 6 C s 95 3.054758 4 C s 226 2.980149 9 C s 257 2.966486 10 N s 334 -2.972816 13 C s 118 -2.830440 5 C s Vector 180 Occ=0.000000D+00 E= 1.214609D+00 MO Center= -9.8D-02, 8.1D-02, -1.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 11.119040 5 C s 145 -11.174613 6 C s 120 4.388981 5 C py 92 -3.991860 4 C px 146 3.988236 6 C px 336 3.614730 13 C py 174 -3.207940 7 C py 41 -3.061835 2 N s 253 2.999431 10 N s 227 2.598150 9 C px Vector 181 Occ=0.000000D+00 E= 1.224140D+00 MO Center= -8.2D-02, -5.6D-01, -9.6D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.276960 4 C s 149 -12.977866 6 C s 118 10.793077 5 C s 91 -9.995190 4 C s 145 -8.062275 6 C s 41 -6.517778 2 N s 120 4.996733 5 C py 231 4.764646 9 C px 178 -4.700133 7 C py 226 4.064891 9 C s Vector 182 Occ=0.000000D+00 E= 1.225675D+00 MO Center= -4.9D-01, -5.9D-01, -9.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -10.344538 6 C s 95 9.920639 4 C s 37 -5.415280 2 N s 145 -4.845959 6 C s 177 4.832359 7 C px 118 4.033145 5 C s 340 3.985383 13 C py 14 3.351241 1 O s 124 3.105078 5 C py 41 -3.054898 2 N s Vector 183 Occ=0.000000D+00 E= 1.235915D+00 MO Center= -2.5D-01, 1.5D-01, 1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.599750 4 C s 172 -5.523702 7 C s 149 -5.329032 6 C s 334 4.691317 13 C s 226 3.209993 9 C s 340 3.142487 13 C py 145 3.093768 6 C s 118 -3.026507 5 C s 311 -2.965336 12 O s 365 -2.406581 14 O s Vector 184 Occ=0.000000D+00 E= 1.242161D+00 MO Center= 4.0D-01, 6.3D-01, 4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.984570 4 C s 311 3.479885 12 O s 334 -3.208628 13 C s 95 2.912749 4 C s 149 -2.883927 6 C s 14 2.643596 1 O s 93 2.587362 4 C py 203 -2.578547 8 O s 227 2.540655 9 C px 118 -2.509774 5 C s Vector 185 Occ=0.000000D+00 E= 1.252719D+00 MO Center= 7.2D-01, 8.9D-01, 4.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -14.583932 6 C s 95 14.155844 4 C s 172 -9.128809 7 C s 178 -8.348090 7 C py 232 7.841121 9 C py 257 -4.618962 10 N s 231 4.281717 9 C px 203 4.184909 8 O s 365 4.145043 14 O s 118 3.602944 5 C s Vector 186 Occ=0.000000D+00 E= 1.255116D+00 MO Center= -4.2D-01, -1.2D+00, -2.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.452787 6 C s 118 -9.014926 5 C s 91 8.624416 4 C s 149 -7.523581 6 C s 95 6.460456 4 C s 334 -5.995521 13 C s 37 -4.177693 2 N s 172 -3.896467 7 C s 146 -3.585641 6 C px 231 3.521374 9 C px Vector 187 Occ=0.000000D+00 E= 1.256094D+00 MO Center= -2.6D-01, -1.0D+00, -3.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -9.859915 5 C s 91 9.305278 4 C s 145 7.573422 6 C s 172 -3.749498 7 C s 340 3.604502 13 C py 146 -3.434716 6 C px 92 3.266096 4 C px 334 -3.277365 13 C s 120 -3.229718 5 C py 119 3.172999 5 C px Vector 188 Occ=0.000000D+00 E= 1.264943D+00 MO Center= -2.3D-01, -4.8D-01, -3.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 5.838011 9 C s 173 5.103536 7 C px 149 -4.720004 6 C s 227 4.480283 9 C px 95 4.126242 4 C s 177 3.897963 7 C px 92 -3.586814 4 C px 203 -3.366245 8 O s 257 3.349643 10 N s 172 -3.094281 7 C s Vector 189 Occ=0.000000D+00 E= 1.277259D+00 MO Center= 4.3D-01, 2.0D-01, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.858884 6 C s 149 -5.606062 6 C s 118 -5.331451 5 C s 95 5.207895 4 C s 119 -5.014879 5 C px 203 -4.376566 8 O s 68 4.316708 3 O s 174 4.336461 7 C py 120 -4.181379 5 C py 14 -4.119473 1 O s Vector 190 Occ=0.000000D+00 E= 1.279815D+00 MO Center= 8.8D-01, 6.4D-01, 4.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -15.271914 6 C s 95 14.298687 4 C s 231 6.570464 9 C px 14 4.757828 1 O s 178 -4.717866 7 C py 233 4.738391 9 C pz 179 -4.175608 7 C pz 145 -4.079570 6 C s 340 3.982267 13 C py 365 3.907469 14 O s Vector 191 Occ=0.000000D+00 E= 1.287229D+00 MO Center= -2.0D-01, 4.4D-02, 8.1D-03, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.159058 4 C s 149 -15.189550 6 C s 145 8.678121 6 C s 340 6.122313 13 C py 178 -5.354259 7 C py 284 5.090930 11 O s 257 -4.874840 10 N s 91 -4.790640 4 C s 177 3.927267 7 C px 68 3.893378 3 O s Vector 192 Occ=0.000000D+00 E= 1.305839D+00 MO Center= -5.0D-01, 1.1D-01, -1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -13.262366 6 C s 95 12.901440 4 C s 226 -7.446097 9 C s 172 6.922335 7 C s 173 -5.558528 7 C px 284 -4.934854 11 O s 231 4.843819 9 C px 227 -4.639385 9 C px 340 4.599227 13 C py 93 4.107005 4 C py Vector 193 Occ=0.000000D+00 E= 1.312574D+00 MO Center= -5.3D-01, 2.4D-02, 5.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.148900 6 C s 118 -9.220782 5 C s 172 -8.554190 7 C s 95 -6.428025 4 C s 257 6.217488 10 N s 149 5.508931 6 C s 120 -4.952863 5 C py 146 -4.897070 6 C px 91 4.499295 4 C s 232 -3.976706 9 C py Vector 194 Occ=0.000000D+00 E= 1.313524D+00 MO Center= -3.1D-01, -6.6D-01, -3.1D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.152905 4 C s 149 -8.944270 6 C s 226 -7.648534 9 C s 172 7.480642 7 C s 118 7.109263 5 C s 173 -5.651153 7 C px 227 -5.493666 9 C px 68 -5.343833 3 O s 91 -5.036219 4 C s 253 3.994709 10 N s Vector 195 Occ=0.000000D+00 E= 1.328007D+00 MO Center= 5.8D-02, 6.5D-01, -3.0D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -8.223701 12 O s 284 8.158910 11 O s 334 -7.800356 13 C s 365 6.755892 14 O s 149 -5.495656 6 C s 258 5.273434 10 N px 95 5.109408 4 C s 172 4.939404 7 C s 254 4.208550 10 N px 256 4.056874 10 N pz Vector 196 Occ=0.000000D+00 E= 1.329635D+00 MO Center= -1.8D-01, 3.9D-02, -1.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -17.906879 6 C s 95 17.761733 4 C s 311 6.696238 12 O s 257 -6.311001 10 N s 178 -5.771455 7 C py 232 5.338620 9 C py 227 4.523728 9 C px 177 4.499144 7 C px 340 4.120443 13 C py 147 -4.059550 6 C py Vector 197 Occ=0.000000D+00 E= 1.337246D+00 MO Center= -2.9D-01, -3.0D-01, -1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -8.450770 5 C s 14 8.113809 1 O s 68 -7.454034 3 O s 149 7.208352 6 C s 311 -7.019002 12 O s 92 6.399423 4 C px 226 -6.203636 9 C s 42 -6.152568 2 N px 95 -5.893229 4 C s 172 5.870098 7 C s Vector 198 Occ=0.000000D+00 E= 1.347799D+00 MO Center= 1.1D-01, 2.3D-01, 2.9D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.349875 13 C s 172 6.130031 7 C s 228 5.091472 9 C py 118 -4.544244 5 C s 174 -4.557069 7 C py 41 4.374158 2 N s 92 4.137668 4 C px 145 -3.904891 6 C s 253 -3.827656 10 N s 97 3.680834 4 C py Vector 199 Occ=0.000000D+00 E= 1.359778D+00 MO Center= -8.1D-01, -1.3D-01, -2.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.923237 4 C s 149 -13.245756 6 C s 232 6.292232 9 C py 14 6.102033 1 O s 178 -5.715490 7 C py 257 -5.444504 10 N s 118 -5.376637 5 C s 340 4.594464 13 C py 41 -4.417844 2 N s 43 4.227046 2 N py Vector 200 Occ=0.000000D+00 E= 1.365529D+00 MO Center= 3.5D-01, -5.4D-01, -8.6D-03, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 14.830627 7 C s 227 -9.159066 9 C px 226 -6.477000 9 C s 145 -6.313041 6 C s 334 -6.304670 13 C s 173 -5.412110 7 C px 95 -5.321962 4 C s 149 4.705020 6 C s 254 3.687757 10 N px 14 -3.598537 1 O s Vector 201 Occ=0.000000D+00 E= 1.386058D+00 MO Center= 3.8D-01, 1.2D-01, 8.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 11.763420 5 C s 145 -9.334772 6 C s 172 7.843709 7 C s 226 -5.429037 9 C s 92 -5.359538 4 C px 14 -4.467229 1 O s 120 4.399815 5 C py 146 4.134422 6 C px 311 -3.688876 12 O s 68 3.459073 3 O s Vector 202 Occ=0.000000D+00 E= 1.395545D+00 MO Center= -6.6D-01, 6.6D-02, -4.0D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 7.617677 9 C px 172 -5.903888 7 C s 149 -5.859418 6 C s 68 -5.590932 3 O s 95 5.211046 4 C s 41 5.118613 2 N s 340 4.958348 13 C py 42 -4.765854 2 N px 253 4.754341 10 N s 284 -4.488034 11 O s Vector 203 Occ=0.000000D+00 E= 1.398632D+00 MO Center= -8.4D-02, -5.6D-01, -1.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 14.425079 6 C s 118 -9.763008 5 C s 37 8.440320 2 N s 172 -7.494187 7 C s 93 6.819130 4 C py 120 -6.629982 5 C py 41 5.968662 2 N s 146 -5.448252 6 C px 334 -5.219536 13 C s 91 4.742389 4 C s Vector 204 Occ=0.000000D+00 E= 1.411461D+00 MO Center= 6.2D-01, -1.2D-01, -7.3D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.777634 4 C s 334 -5.555770 13 C s 118 4.912502 5 C s 145 -4.909375 6 C s 93 4.353169 4 C py 147 4.241095 6 C py 172 -3.210456 7 C s 284 3.213209 11 O s 119 3.177750 5 C px 38 3.069809 2 N px Vector 205 Occ=0.000000D+00 E= 1.417200D+00 MO Center= 1.3D-02, 8.4D-02, 1.5D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -4.514459 13 C s 257 4.488575 10 N s 340 -4.037808 13 C py 365 4.002333 14 O s 41 -3.680651 2 N s 145 -2.939655 6 C s 172 2.833235 7 C s 68 2.806484 3 O s 311 -2.775933 12 O s 254 2.662022 10 N px Vector 206 Occ=0.000000D+00 E= 1.437022D+00 MO Center= 2.5D-01, -1.0D-01, 5.5D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 11.400096 13 C s 226 -7.818518 9 C s 14 6.058264 1 O s 93 -5.222956 4 C py 68 -4.840004 3 O s 42 -4.651998 2 N px 43 3.683312 2 N py 91 -3.608152 4 C s 173 -3.486444 7 C px 335 3.448130 13 C px Vector 207 Occ=0.000000D+00 E= 1.446160D+00 MO Center= 1.5D-01, 1.2D+00, 4.5D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 -6.899493 9 C py 91 6.519771 4 C s 334 -6.332375 13 C s 14 5.736887 1 O s 311 -5.682157 12 O s 119 5.544816 5 C px 147 5.315554 6 C py 253 5.222495 10 N s 340 5.196979 13 C py 174 4.911575 7 C py Vector 208 Occ=0.000000D+00 E= 1.464577D+00 MO Center= 6.1D-02, -7.5D-01, -3.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 10.151078 5 C s 92 -4.912296 4 C px 226 -4.883001 9 C s 42 3.856348 2 N px 41 -3.396111 2 N s 68 3.312767 3 O s 120 3.294020 5 C py 147 3.107895 6 C py 257 3.120340 10 N s 173 -2.918503 7 C px Vector 209 Occ=0.000000D+00 E= 1.480043D+00 MO Center= 3.2D-01, -4.0D-01, 3.5D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 10.524043 4 C s 172 -7.839977 7 C s 68 7.345391 3 O s 147 6.305045 6 C py 145 5.482527 6 C s 119 5.421332 5 C px 42 5.256406 2 N px 174 4.635323 7 C py 334 -4.547182 13 C s 284 -4.159992 11 O s Vector 210 Occ=0.000000D+00 E= 1.489408D+00 MO Center= 8.8D-01, -1.3D-01, 2.3D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 119 13.642780 5 C px 92 13.482988 4 C px 147 11.594345 6 C py 91 11.391251 4 C s 95 10.193810 4 C s 118 -9.218771 5 C s 172 -9.168294 7 C s 149 -8.780358 6 C s 173 -7.794383 7 C px 336 -7.291063 13 C py Vector 211 Occ=0.000000D+00 E= 1.501398D+00 MO Center= 3.7D-01, -4.9D-01, -1.1D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -8.441036 13 C s 145 7.858386 6 C s 149 -6.642625 6 C s 95 6.428018 4 C s 337 -4.014308 13 C pz 227 -3.575007 9 C px 174 3.171844 7 C py 232 3.157329 9 C py 228 -3.062022 9 C py 146 -2.965727 6 C px Vector 212 Occ=0.000000D+00 E= 1.506285D+00 MO Center= 4.3D-01, -7.6D-01, -3.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 18.828695 13 C s 93 -10.476845 4 C py 91 -8.740685 4 C s 95 8.739401 4 C s 149 -8.576170 6 C s 92 6.298267 4 C px 145 -5.722803 6 C s 120 5.464755 5 C py 336 -4.452640 13 C py 172 -4.391187 7 C s Vector 213 Occ=0.000000D+00 E= 1.520600D+00 MO Center= 1.1D-01, -1.6D-01, 1.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 14.965429 9 C s 173 10.833455 7 C px 118 -10.151515 5 C s 172 -9.593670 7 C s 227 7.755799 9 C px 95 6.930436 4 C s 334 5.668865 13 C s 147 -5.598482 6 C py 149 -5.229428 6 C s 92 5.121020 4 C px Vector 214 Occ=0.000000D+00 E= 1.525829D+00 MO Center= 4.6D-02, -1.5D-01, -5.4D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 11.012379 9 C s 41 7.546432 2 N s 284 6.564687 11 O s 334 -6.458853 13 C s 68 -6.119287 3 O s 336 -5.484933 13 C py 91 -5.151872 4 C s 337 -4.738243 13 C pz 257 -4.374322 10 N s 258 3.874902 10 N px Vector 215 Occ=0.000000D+00 E= 1.542681D+00 MO Center= 2.6D-01, -2.1D-01, -7.9D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.436311 7 C s 118 6.218992 5 C s 91 -6.166885 4 C s 227 -5.522311 9 C px 334 -5.207146 13 C s 119 -4.775399 5 C px 149 -4.391646 6 C s 95 4.248190 4 C s 150 3.268832 6 C px 92 -3.199280 4 C px Vector 216 Occ=0.000000D+00 E= 1.547811D+00 MO Center= 8.2D-02, 1.7D-01, -4.2D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -10.139221 6 C s 95 9.379211 4 C s 145 8.184583 6 C s 91 5.852569 4 C s 172 -5.411573 7 C s 334 -5.247868 13 C s 118 -4.370290 5 C s 231 4.013434 9 C px 146 -3.520355 6 C px 174 3.515807 7 C py Vector 217 Occ=0.000000D+00 E= 1.553608D+00 MO Center= 2.6D-01, -1.2D-01, 1.5D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 12.688719 13 C s 226 -10.040343 9 C s 93 -7.059994 4 C py 147 5.315454 6 C py 95 5.222380 4 C s 337 5.234868 13 C pz 149 -5.103651 6 C s 335 5.035806 13 C px 173 -4.595009 7 C px 119 4.485574 5 C px Vector 218 Occ=0.000000D+00 E= 1.573246D+00 MO Center= 2.4D-02, -2.6D-01, -9.3D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.060798 9 C s 172 -8.298671 7 C s 118 -8.117090 5 C s 173 7.159200 7 C px 227 6.484162 9 C px 149 6.150068 6 C s 95 -6.111151 4 C s 257 4.076671 10 N s 147 -3.093350 6 C py 92 2.961113 4 C px Vector 219 Occ=0.000000D+00 E= 1.593096D+00 MO Center= 9.1D-01, 3.6D-03, 3.2D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.883266 4 C s 118 -7.805540 5 C s 150 -5.082044 6 C px 227 4.930729 9 C px 172 -4.869731 7 C s 119 4.623085 5 C px 95 -4.129904 4 C s 334 4.036338 13 C s 336 4.043626 13 C py 68 3.692297 3 O s Vector 220 Occ=0.000000D+00 E= 1.608528D+00 MO Center= -3.3D-01, 9.6D-01, -1.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.869300 13 C s 145 -7.229262 6 C s 91 -5.823272 4 C s 284 -5.630306 11 O s 227 5.459149 9 C px 173 4.631593 7 C px 118 4.520644 5 C s 257 4.445482 10 N s 174 -3.710554 7 C py 149 -3.683548 6 C s Vector 221 Occ=0.000000D+00 E= 1.615737D+00 MO Center= 8.8D-01, 5.6D-01, 4.6D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 11.909967 4 C s 172 -7.889134 7 C s 227 7.230247 9 C px 336 6.897330 13 C py 95 5.207921 4 C s 41 -4.813174 2 N s 149 -4.572892 6 C s 118 -4.064433 5 C s 401 -4.008516 17 H s 37 -3.189560 2 N s Vector 222 Occ=0.000000D+00 E= 1.631811D+00 MO Center= 1.3D-01, -2.8D-01, 6.2D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -7.815368 9 C s 172 7.663234 7 C s 334 6.938770 13 C s 118 4.130593 5 C s 411 -3.872609 18 H s 149 3.638862 6 C s 146 3.444708 6 C px 145 -3.146736 6 C s 173 -2.844067 7 C px 391 -2.746610 16 H s Vector 223 Occ=0.000000D+00 E= 1.649384D+00 MO Center= 2.3D-01, -2.0D-01, -1.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.790970 6 C s 284 4.299081 11 O s 68 4.019049 3 O s 334 -3.701950 13 C s 258 3.587603 10 N px 150 -3.485101 6 C px 257 -3.240460 10 N s 42 3.213954 2 N px 177 3.127358 7 C px 172 -3.073787 7 C s Vector 224 Occ=0.000000D+00 E= 1.679711D+00 MO Center= 2.3D-01, -5.4D-01, -2.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.693476 6 C s 95 -5.235520 4 C s 91 -3.977602 4 C s 365 -3.544709 14 O s 177 -3.317786 7 C px 226 2.730178 9 C s 150 2.675133 6 C px 336 -2.640707 13 C py 391 -2.572660 16 H s 334 2.322682 13 C s Vector 225 Occ=0.000000D+00 E= 1.702676D+00 MO Center= -1.4D-02, 1.5D-01, -1.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.698946 4 C s 361 -3.127276 14 O s 226 2.939276 9 C s 334 -2.388063 13 C s 149 -2.018926 6 C s 124 -1.700561 5 C py 232 1.706363 9 C py 255 1.684204 10 N py 95 1.564596 4 C s 340 -1.492401 13 C py Vector 226 Occ=0.000000D+00 E= 1.714078D+00 MO Center= -1.5D-01, -1.1D+00, -2.6D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.937198 7 C s 226 -4.696416 9 C s 68 -3.372671 3 O s 381 2.755899 15 H s 124 2.721334 5 C py 123 -2.539261 5 C px 118 -2.370956 5 C s 42 -2.268088 2 N px 340 2.149850 13 C py 14 2.102228 1 O s Vector 227 Occ=0.000000D+00 E= 1.729753D+00 MO Center= 4.8D-01, 1.3D+00, 6.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 10.647006 10 N s 91 8.086963 4 C s 172 -6.728359 7 C s 336 5.219118 13 C py 232 -5.014268 9 C py 253 4.958236 10 N s 311 -4.215247 12 O s 334 -4.067344 13 C s 145 3.868361 6 C s 228 -3.719868 9 C py Vector 228 Occ=0.000000D+00 E= 1.740097D+00 MO Center= -5.9D-01, 5.4D-02, -1.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.301231 6 C s 95 -5.211559 4 C s 411 -4.485604 18 H s 91 3.821405 4 C s 145 3.550662 6 C s 335 -3.564197 13 C px 410 -3.455413 18 H s 150 -3.064152 6 C px 231 -2.957262 9 C px 233 -2.830789 9 C pz Vector 229 Occ=0.000000D+00 E= 1.754527D+00 MO Center= 1.5D-01, -3.5D-01, 1.7D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 4.118070 10 N s 68 3.994642 3 O s 226 -3.834711 9 C s 149 -3.774499 6 C s 120 3.095656 5 C py 95 3.055768 4 C s 311 -3.003592 12 O s 41 -2.920246 2 N s 124 2.888047 5 C py 253 2.882501 10 N s Vector 230 Occ=0.000000D+00 E= 1.783772D+00 MO Center= -3.1D-01, 2.5D-01, 4.2D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.611168 4 C s 149 -4.483603 6 C s 257 -3.831725 10 N s 118 3.646971 5 C s 37 -3.457067 2 N s 232 2.373781 9 C py 92 -2.211622 4 C px 311 2.133955 12 O s 178 -1.897788 7 C py 421 -1.891124 19 H s Vector 231 Occ=0.000000D+00 E= 1.795413D+00 MO Center= -2.0D-01, -1.0D+00, -3.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.403384 2 N s 93 4.934202 4 C py 334 -4.712066 13 C s 284 4.620131 11 O s 41 3.606001 2 N s 257 -3.354457 10 N s 92 3.019118 4 C px 97 2.737189 4 C py 14 -2.657581 1 O s 335 -2.492098 13 C px Vector 232 Occ=0.000000D+00 E= 1.809247D+00 MO Center= -1.8D-02, 5.0D-01, 3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.292219 13 C s 91 -8.981815 4 C s 257 -8.786060 10 N s 226 -8.718849 9 C s 95 7.838995 4 C s 41 -7.490503 2 N s 311 7.416869 12 O s 149 -6.413610 6 C s 118 5.685531 5 C s 14 5.163616 1 O s Vector 233 Occ=0.000000D+00 E= 1.816107D+00 MO Center= -1.6D-01, -2.5D-01, -1.1D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 11.025036 9 C s 172 -9.157347 7 C s 41 5.470493 2 N s 91 -4.568319 4 C s 257 -4.151207 10 N s 95 -3.655314 4 C s 149 3.523445 6 C s 227 3.510611 9 C px 173 3.478050 7 C px 228 2.976105 9 C py Vector 234 Occ=0.000000D+00 E= 1.830699D+00 MO Center= -6.9D-01, -1.6D+00, -4.6D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 15.782072 2 N s 226 -9.669114 9 C s 14 -7.274696 1 O s 68 -6.022883 3 O s 95 -5.807379 4 C s 97 5.563555 4 C py 334 5.551209 13 C s 149 4.936002 6 C s 145 -4.459044 6 C s 172 4.276550 7 C s Vector 235 Occ=0.000000D+00 E= 1.839505D+00 MO Center= -2.8D-01, 1.3D+00, 4.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 12.225664 4 C s 257 -12.039237 10 N s 118 -7.811829 5 C s 284 7.667599 11 O s 253 6.868008 10 N s 334 -6.816182 13 C s 41 -5.851031 2 N s 232 5.605860 9 C py 145 5.278464 6 C s 174 5.132098 7 C py Vector 236 Occ=0.000000D+00 E= 1.854307D+00 MO Center= 8.4D-01, -1.6D-01, 1.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 17.998442 5 C s 145 -15.488928 6 C s 91 -13.616534 4 C s 172 10.665073 7 C s 37 4.125506 2 N s 226 -3.322987 9 C s 95 -3.302396 4 C s 199 -3.227980 8 O s 92 -3.208452 4 C px 119 -2.952829 5 C px Vector 237 Occ=0.000000D+00 E= 1.864464D+00 MO Center= -3.7D-01, 2.0D-01, 1.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -8.752613 10 N s 91 8.171695 4 C s 118 -6.901788 5 C s 226 6.802902 9 C s 227 -5.182077 9 C px 14 -5.152707 1 O s 253 -4.413787 10 N s 232 3.822429 9 C py 255 3.715870 10 N py 145 3.556003 6 C s Vector 238 Occ=0.000000D+00 E= 1.880672D+00 MO Center= -3.9D-02, 7.0D-01, 2.9D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 7.195775 12 O s 284 -5.447891 11 O s 41 4.640990 2 N s 227 -4.584895 9 C px 258 -4.166451 10 N px 173 -4.088572 7 C px 336 -3.816968 13 C py 93 -3.456758 4 C py 257 -3.455974 10 N s 260 -3.264555 10 N pz Vector 239 Occ=0.000000D+00 E= 1.886319D+00 MO Center= -8.4D-02, 1.4D-01, -1.5D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.213217 4 C s 149 -4.673429 6 C s 93 3.718697 4 C py 145 3.641085 6 C s 91 -3.411334 4 C s 172 -3.381393 7 C s 92 -3.293643 4 C px 226 3.254413 9 C s 311 -3.254935 12 O s 336 3.097035 13 C py Vector 240 Occ=0.000000D+00 E= 1.923237D+00 MO Center= -4.8D-01, -1.3D+00, -4.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.061540 1 O s 68 -7.824018 3 O s 42 -5.875292 2 N px 145 -4.424664 6 C s 43 4.381881 2 N py 228 2.948755 9 C py 311 2.810549 12 O s 253 -2.793404 10 N s 64 2.594454 3 O s 284 -2.552100 11 O s Vector 241 Occ=0.000000D+00 E= 1.940088D+00 MO Center= -2.5D-01, -7.0D-01, -8.6D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 12.059103 6 C s 118 -9.148434 5 C s 68 -8.248960 3 O s 14 6.835160 1 O s 334 -6.509748 13 C s 257 6.357008 10 N s 91 6.226070 4 C s 42 -6.132336 2 N px 95 5.722078 4 C s 149 -5.553479 6 C s Vector 242 Occ=0.000000D+00 E= 1.956296D+00 MO Center= 1.6D-01, 1.2D-01, 2.2D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 19.271172 6 C s 118 -17.089105 5 C s 334 -9.544284 13 C s 172 -9.087638 7 C s 311 9.049744 12 O s 93 7.985437 4 C py 41 7.606861 2 N s 284 -7.209089 11 O s 120 -6.893185 5 C py 91 6.515841 4 C s Vector 243 Occ=0.000000D+00 E= 1.973513D+00 MO Center= -3.8D-01, 4.0D-01, 9.7D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 9.596094 7 C s 118 9.479925 5 C s 145 -9.187906 6 C s 226 -7.229081 9 C s 254 4.502135 10 N px 284 -4.191988 11 O s 92 -4.112613 4 C px 253 3.985815 10 N s 146 3.714092 6 C px 93 -3.532773 4 C py Vector 244 Occ=0.000000D+00 E= 1.995735D+00 MO Center= 4.5D-01, 7.6D-01, 4.6D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.721106 5 C s 255 3.148654 10 N py 149 3.116178 6 C s 227 -3.092293 9 C px 91 -3.023372 4 C s 37 2.883130 2 N s 95 -2.365661 4 C s 380 -2.085068 15 H s 177 -2.041937 7 C px 228 2.018556 9 C py Vector 245 Occ=0.000000D+00 E= 1.997464D+00 MO Center= 7.5D-01, 5.0D-01, 3.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.158742 5 C s 334 -5.401889 13 C s 226 5.259195 9 C s 257 -5.033041 10 N s 336 4.093389 13 C py 93 3.887200 4 C py 145 -3.314289 6 C s 92 -3.291533 4 C px 14 2.895152 1 O s 172 -2.815660 7 C s Vector 246 Occ=0.000000D+00 E= 2.012803D+00 MO Center= -5.0D-01, -3.2D-01, -4.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.615124 13 C s 118 -5.348169 5 C s 228 5.330576 9 C py 226 -5.204985 9 C s 229 3.932473 9 C pz 336 3.582635 13 C py 38 -3.448495 2 N px 365 2.856308 14 O s 14 -2.695559 1 O s 254 -2.674819 10 N px Vector 247 Occ=0.000000D+00 E= 2.030096D+00 MO Center= -1.8D-01, -4.8D-01, -2.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 8.162344 5 C s 334 5.568760 13 C s 226 -4.106705 9 C s 227 3.624042 9 C px 41 3.454451 2 N s 92 -3.194858 4 C px 145 -3.206931 6 C s 14 -3.089410 1 O s 91 -2.859709 4 C s 172 -2.842882 7 C s Vector 248 Occ=0.000000D+00 E= 2.059238D+00 MO Center= -2.9D-01, 1.4D+00, 4.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 -9.102952 9 C px 172 9.047875 7 C s 37 4.702575 2 N s 255 4.668374 10 N py 173 -4.497019 7 C px 334 -4.473505 13 C s 256 3.932763 10 N pz 307 -3.700743 12 O s 253 -3.358514 10 N s 92 3.197179 4 C px Vector 249 Occ=0.000000D+00 E= 2.080959D+00 MO Center= -4.4D-01, -4.2D-01, -6.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.385757 6 C s 226 6.802903 9 C s 172 -6.010742 7 C s 91 -4.891297 4 C s 228 -4.687699 9 C py 92 -4.141505 4 C px 334 -3.863378 13 C s 174 3.770046 7 C py 10 -3.288887 1 O s 336 -3.258003 13 C py Vector 250 Occ=0.000000D+00 E= 2.092843D+00 MO Center= -1.8D-01, -8.0D-01, -2.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 12.822200 7 C s 145 -10.386451 6 C s 226 -9.004853 9 C s 336 8.310333 13 C py 93 8.078476 4 C py 92 -7.230326 4 C px 174 -6.610174 7 C py 118 6.488394 5 C s 38 5.847771 2 N px 228 5.427383 9 C py Vector 251 Occ=0.000000D+00 E= 2.116410D+00 MO Center= -1.2D-01, 9.4D-01, 3.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 4.770135 13 C py 226 -4.243069 9 C s 334 -4.115814 13 C s 91 3.644901 4 C s 253 3.447740 10 N s 257 -3.294249 10 N s 93 3.224883 4 C py 254 3.153281 10 N px 307 -2.818781 12 O s 335 -2.496423 13 C px Vector 252 Occ=0.000000D+00 E= 2.144753D+00 MO Center= 3.3D-01, -3.7D-02, -5.8D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.256244 13 C s 95 4.835518 4 C s 149 -4.557180 6 C s 93 -2.887677 4 C py 226 -2.826479 9 C s 118 -2.761703 5 C s 92 2.013088 4 C px 232 1.987264 9 C py 380 1.929091 15 H s 38 -1.833166 2 N px Vector 253 Occ=0.000000D+00 E= 2.162811D+00 MO Center= 1.2D-01, -1.0D+00, -1.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.840450 7 C s 145 -8.069547 6 C s 37 -7.673752 2 N s 118 7.036050 5 C s 227 -5.083437 9 C px 95 -4.172195 4 C s 146 3.827156 6 C px 120 3.774855 5 C py 149 3.672332 6 C s 226 -3.571254 9 C s Vector 254 Occ=0.000000D+00 E= 2.172809D+00 MO Center= 9.3D-02, 7.1D-01, 2.6D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.787278 7 C s 334 -5.070176 13 C s 227 -4.927440 9 C px 91 4.255267 4 C s 226 -3.648124 9 C s 37 -3.598329 2 N s 173 -3.363742 7 C px 149 3.125606 6 C s 95 -3.008341 4 C s 253 2.198162 10 N s Vector 255 Occ=0.000000D+00 E= 2.185096D+00 MO Center= 1.2D-01, -1.1D+00, -5.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 9.060698 4 C px 118 -7.562903 5 C s 39 4.907753 2 N py 37 4.849790 2 N s 119 4.799508 5 C px 336 -4.115795 13 C py 334 4.035048 13 C s 172 -2.805282 7 C s 93 -2.544901 4 C py 95 2.453865 4 C s Vector 256 Occ=0.000000D+00 E= 2.196930D+00 MO Center= -1.6D-02, 1.5D+00, 4.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.157314 9 C s 253 -8.964846 10 N s 334 -8.214624 13 C s 227 -5.116518 9 C px 145 4.357233 6 C s 280 3.239080 11 O s 174 3.214398 7 C py 229 -2.796688 9 C pz 118 -2.685028 5 C s 149 -2.588108 6 C s Vector 257 Occ=0.000000D+00 E= 2.254118D+00 MO Center= -4.7D-01, -5.4D-01, -5.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.573268 4 C s 37 -4.880483 2 N s 336 4.885768 13 C py 172 -3.552829 7 C s 149 3.384629 6 C s 95 -3.263559 4 C s 380 -3.087187 15 H s 390 2.402189 16 H s 131 -2.324318 5 C d -2 227 2.223885 9 C px Vector 258 Occ=0.000000D+00 E= 2.270543D+00 MO Center= -8.3D-01, -1.9D+00, -6.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 4.041144 9 C s 91 -2.734410 4 C s 253 -2.277137 10 N s 149 1.900774 6 C s 334 -1.868147 13 C s 336 -1.700439 13 C py 95 -1.681288 4 C s 118 1.457275 5 C s 37 1.339022 2 N s 280 1.040239 11 O s Vector 259 Occ=0.000000D+00 E= 2.311337D+00 MO Center= -3.8D-02, 4.9D-01, 2.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.044302 4 C s 149 -4.838061 6 C s 95 4.561715 4 C s 334 -4.033232 13 C s 336 3.954469 13 C py 172 -3.824050 7 C s 253 3.804218 10 N s 228 -3.589921 9 C py 145 3.507825 6 C s 174 3.038386 7 C py Vector 260 Occ=0.000000D+00 E= 2.343094D+00 MO Center= -4.7D-01, 1.0D+00, -2.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 1.823595 13 C py 227 -1.664842 9 C px 172 1.620135 7 C s 363 -1.609191 14 O py 365 1.508772 14 O s 340 -1.448798 13 C py 118 1.406670 5 C s 145 -1.395104 6 C s 258 -1.330235 10 N px 226 -1.318215 9 C s Vector 261 Occ=0.000000D+00 E= 2.379563D+00 MO Center= -3.4D-01, 1.1D-01, -4.5D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.270461 7 C s 145 -4.780344 6 C s 149 4.227677 6 C s 95 -3.595836 4 C s 228 3.582468 9 C py 253 -3.494422 10 N s 334 3.343901 13 C s 227 -3.252117 9 C px 118 2.647307 5 C s 174 -2.302727 7 C py Vector 262 Occ=0.000000D+00 E= 2.413706D+00 MO Center= -9.0D-01, -2.0D-01, -2.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.349877 13 C s 361 -2.682131 14 O s 227 -2.094245 9 C px 337 -1.931097 13 C pz 172 1.917360 7 C s 91 -1.854260 4 C s 118 1.827994 5 C s 173 -1.750080 7 C px 226 -1.697223 9 C s 149 1.672006 6 C s Vector 263 Occ=0.000000D+00 E= 2.445934D+00 MO Center= 7.7D-01, 5.8D-01, 2.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.835558 13 C s 199 9.223928 8 O s 226 -7.462395 9 C s 91 -6.331214 4 C s 400 -6.221465 17 H s 118 5.198271 5 C s 390 -4.458810 16 H s 228 3.852304 9 C py 380 3.499301 15 H s 162 3.264701 6 C d 2 Vector 264 Occ=0.000000D+00 E= 2.487055D+00 MO Center= -3.7D-01, 5.0D-01, 6.0D-03, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.900331 6 C s 172 2.498299 7 C s 95 -2.444532 4 C s 178 1.590338 7 C py 400 -1.500117 17 H s 232 -1.463729 9 C py 226 -1.392285 9 C s 203 -1.211721 8 O s 231 -1.095096 9 C px 337 -1.055205 13 C pz Vector 265 Occ=0.000000D+00 E= 2.516974D+00 MO Center= -1.4D-01, 2.4D-01, -7.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 361 7.270461 14 O s 172 -5.349209 7 C s 149 -5.036877 6 C s 199 4.786791 8 O s 420 -4.300117 19 H s 337 4.219690 13 C pz 95 4.107246 4 C s 178 -2.835274 7 C py 364 2.781777 14 O pz 174 -2.766658 7 C py Vector 266 Occ=0.000000D+00 E= 2.546534D+00 MO Center= 1.3D+00, 1.3D+00, 7.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.850546 7 C s 199 -5.721297 8 O s 203 -5.036326 8 O s 95 -4.463561 4 C s 149 4.037856 6 C s 178 3.491622 7 C py 361 3.345695 14 O s 174 3.270383 7 C py 173 3.032367 7 C px 201 2.876857 8 O py Vector 267 Occ=0.000000D+00 E= 2.559444D+00 MO Center= -3.4D-01, 4.6D-01, -8.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.607265 4 C s 149 -7.636447 6 C s 226 6.566183 9 C s 336 -6.183212 13 C py 420 5.787721 19 H s 172 -5.315994 7 C s 199 4.008797 8 O s 92 3.968304 4 C px 253 -3.906778 10 N s 231 3.718094 9 C px Vector 268 Occ=0.000000D+00 E= 2.592116D+00 MO Center= 5.2D-01, 8.3D-01, 1.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.873981 7 C s 91 -6.964325 4 C s 334 5.925814 13 C s 226 -5.612435 9 C s 199 -4.280007 8 O s 400 4.233254 17 H s 420 3.417992 19 H s 361 -2.865045 14 O s 390 -2.606653 16 H s 149 -2.523991 6 C s Vector 269 Occ=0.000000D+00 E= 2.632051D+00 MO Center= 1.6D+00, 1.1D+00, 7.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.678115 7 C s 95 -3.849293 4 C s 390 -3.597059 16 H s 149 3.463043 6 C s 189 3.255561 7 C d 2 162 3.070685 6 C d 2 226 -3.012572 9 C s 200 -2.908294 8 O px 380 2.545518 15 H s 147 -2.375217 6 C py Vector 270 Occ=0.000000D+00 E= 2.701911D+00 MO Center= -5.9D-01, -1.3D+00, -3.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.504034 2 N s 10 -5.287160 1 O s 91 -5.227673 4 C s 334 4.903185 13 C s 118 4.646194 5 C s 253 4.262183 10 N s 280 -3.314885 11 O s 12 -3.076233 1 O py 39 -2.707582 2 N py 119 -2.307741 5 C px Vector 271 Occ=0.000000D+00 E= 2.718264D+00 MO Center= -2.0D-01, 8.9D-01, 6.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 -5.888886 12 O s 253 5.607212 10 N s 10 3.214094 1 O s 173 -2.911497 7 C px 255 2.814727 10 N py 257 -2.736847 10 N s 309 2.529353 12 O py 38 -2.486945 2 N px 227 -2.405407 9 C px 310 2.364092 12 O pz Vector 272 Occ=0.000000D+00 E= 2.723088D+00 MO Center= -1.5D+00, -5.4D-01, -3.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 7.602511 2 N s 149 6.260514 6 C s 95 -5.789774 4 C s 64 -5.694297 3 O s 253 -5.636981 10 N s 280 4.968346 11 O s 336 -4.470330 13 C py 65 -3.648780 3 O px 340 -3.211648 13 C py 91 -3.063621 4 C s Vector 273 Occ=0.000000D+00 E= 2.747086D+00 MO Center= -9.9D-01, 9.8D-01, 2.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.662214 4 C s 149 -8.978523 6 C s 172 -5.926608 7 C s 280 -5.898810 11 O s 254 -5.306971 10 N px 307 4.981192 12 O s 334 4.908470 13 C s 118 -4.804385 5 C s 227 4.525638 9 C px 256 -4.053148 10 N pz Vector 274 Occ=0.000000D+00 E= 2.782238D+00 MO Center= -3.1D-01, -1.1D+00, -2.1D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.534939 4 C s 149 -7.487905 6 C s 38 -5.426429 2 N px 10 4.695711 1 O s 64 -4.461576 3 O s 39 4.359107 2 N py 14 3.533619 1 O s 92 3.370192 4 C px 231 3.145087 9 C px 178 -2.949799 7 C py Vector 275 Occ=0.000000D+00 E= 2.822306D+00 MO Center= 1.8D-01, 2.8D-01, 2.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.151319 13 C s 95 -6.539027 4 C s 149 5.734563 6 C s 92 4.542668 4 C px 226 -4.439537 9 C s 39 3.391651 2 N py 93 -3.403841 4 C py 91 -3.380506 4 C s 38 -3.261337 2 N px 10 3.201658 1 O s Vector 276 Occ=0.000000D+00 E= 2.850007D+00 MO Center= -5.0D-02, -5.4D-02, 1.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.852585 10 N s 41 4.760047 2 N s 149 -4.473682 6 C s 334 3.765371 13 C s 95 2.709686 4 C s 226 -2.667559 9 C s 91 -2.249808 4 C s 390 -2.108270 16 H s 14 -2.052110 1 O s 284 -1.922355 11 O s Vector 277 Occ=0.000000D+00 E= 2.866565D+00 MO Center= -6.0D-01, -4.8D-01, -7.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.581040 2 N s 257 -6.219313 10 N s 68 -3.832050 3 O s 91 -3.837259 4 C s 95 3.818787 4 C s 149 -3.512702 6 C s 336 -3.329375 13 C py 284 2.810001 11 O s 340 2.513180 13 C py 97 2.445246 4 C py Vector 278 Occ=0.000000D+00 E= 2.929023D+00 MO Center= 1.6D+00, -3.2D-01, 4.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 -3.461639 2 N s 14 3.218404 1 O s 380 -3.224924 15 H s 334 -2.560469 13 C s 257 -2.465015 10 N s 390 -2.152801 16 H s 91 2.117885 4 C s 145 2.110217 6 C s 172 -1.913974 7 C s 120 -1.721866 5 C py Vector 279 Occ=0.000000D+00 E= 2.932940D+00 MO Center= 9.2D-01, -4.8D-01, 3.7D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.564888 10 N s 334 -2.646746 13 C s 95 -2.380851 4 C s 41 2.352893 2 N s 284 -1.983356 11 O s 361 1.730098 14 O s 68 -1.540125 3 O s 149 1.481327 6 C s 335 -1.431013 13 C px 243 -1.257704 9 C d 2 Vector 280 Occ=0.000000D+00 E= 3.007867D+00 MO Center= 9.6D-01, 3.9D-01, 3.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.712446 6 C s 95 4.333596 4 C s 226 -4.188857 9 C s 257 2.988044 10 N s 172 2.450758 7 C s 231 2.196396 9 C px 340 2.077698 13 C py 253 1.969363 10 N s 91 -1.770934 4 C s 334 1.738971 13 C s Vector 281 Occ=0.000000D+00 E= 3.011559D+00 MO Center= 8.1D-01, 3.3D-02, 4.7D-03, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.334928 4 C s 149 -5.006417 6 C s 340 3.928309 13 C py 226 -3.088232 9 C s 334 2.999175 13 C s 41 -2.661478 2 N s 14 2.553851 1 O s 173 -2.476768 7 C px 119 2.014810 5 C px 92 1.979681 4 C px Vector 282 Occ=0.000000D+00 E= 3.032529D+00 MO Center= 8.7D-01, -1.1D-01, 8.9D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.020811 7 C s 226 -4.194913 9 C s 334 -4.194074 13 C s 118 3.829231 5 C s 227 -2.577595 9 C px 92 -2.464676 4 C px 173 -2.400881 7 C px 146 2.378073 6 C px 257 2.217293 10 N s 95 -2.085836 4 C s Vector 283 Occ=0.000000D+00 E= 3.041141D+00 MO Center= 3.3D-01, 1.6D-01, -2.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.930680 13 C s 91 -5.036296 4 C s 145 -5.019977 6 C s 93 -4.191142 4 C py 120 3.040544 5 C py 227 2.326877 9 C px 118 2.295187 5 C s 172 -2.278635 7 C s 336 -2.124068 13 C py 174 -1.965908 7 C py Vector 284 Occ=0.000000D+00 E= 3.124590D+00 MO Center= 1.4D-01, -2.3D-02, 4.8D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.835466 6 C s 95 2.817768 4 C s 227 1.653426 9 C px 361 1.453236 14 O s 256 -1.175095 10 N pz 254 -1.169212 10 N px 231 1.086139 9 C px 90 -1.041868 4 C pz 336 1.033798 13 C py 284 -1.024805 11 O s Vector 285 Occ=0.000000D+00 E= 3.196911D+00 MO Center= 1.0D+00, -4.1D-01, 1.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.397755 7 C s 334 -3.334141 13 C s 146 2.745851 6 C px 199 -2.552524 8 O s 119 -2.449168 5 C px 340 2.364340 13 C py 91 -2.250713 4 C s 232 -2.049133 9 C py 253 1.996304 10 N s 42 -1.780000 2 N px Vector 286 Occ=0.000000D+00 E= 3.212538D+00 MO Center= 1.4D+00, -6.2D-01, 1.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.776586 6 C s 91 4.548764 4 C s 120 -4.332663 5 C py 118 -4.156135 5 C s 146 -3.901962 6 C px 257 2.547277 10 N s 336 2.389805 13 C py 93 2.294521 4 C py 172 -2.112633 7 C s 104 1.828387 4 C d -2 Vector 287 Occ=0.000000D+00 E= 3.242066D+00 MO Center= 9.9D-01, -2.1D-01, 2.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.787294 4 C s 334 -1.939897 13 C s 118 -1.771738 5 C s 257 1.669853 10 N s 145 1.512501 6 C s 93 1.346663 4 C py 120 -1.334132 5 C py 361 1.324077 14 O s 337 1.262991 13 C pz 336 1.241757 13 C py Vector 288 Occ=0.000000D+00 E= 3.293688D+00 MO Center= 3.2D-01, 1.2D-01, 3.6D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.178746 13 C s 226 -4.937788 9 C s 172 3.725666 7 C s 410 -2.841349 18 H s 228 2.763484 9 C py 149 2.582623 6 C s 336 2.382473 13 C py 95 -2.312014 4 C s 146 1.977338 6 C px 174 -1.968911 7 C py Vector 289 Occ=0.000000D+00 E= 3.355221D+00 MO Center= 5.3D-01, -3.4D-01, 1.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.039896 13 C s 410 -2.855767 18 H s 145 -2.500066 6 C s 335 -2.330697 13 C px 172 2.213175 7 C s 226 -2.194440 9 C s 37 -1.248765 2 N s 380 1.235737 15 H s 118 1.045741 5 C s 174 -0.987697 7 C py Vector 290 Occ=0.000000D+00 E= 3.385592D+00 MO Center= 1.1D+00, -4.6D-01, 1.8D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 3.035170 5 C s 410 -2.413579 18 H s 91 -1.971408 4 C s 146 1.800550 6 C px 335 -1.801785 13 C px 226 -1.700767 9 C s 145 -1.673890 6 C s 172 1.542260 7 C s 173 -1.398405 7 C px 120 1.287617 5 C py Vector 291 Occ=0.000000D+00 E= 3.398452D+00 MO Center= 3.8D-01, -4.4D-01, 3.7D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.193437 13 C s 336 4.717732 13 C py 145 -4.304685 6 C s 410 -3.682353 18 H s 174 -3.512406 7 C py 226 -3.509050 9 C s 228 3.404919 9 C py 227 3.190105 9 C px 229 2.841879 9 C pz 118 2.543353 5 C s Vector 292 Occ=0.000000D+00 E= 3.429539D+00 MO Center= 6.3D-01, -8.5D-02, 1.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.113714 4 C s 226 -2.758773 9 C s 37 -2.509466 2 N s 253 2.250931 10 N s 185 -1.100218 7 C d -2 97 -1.090494 4 C py 340 1.062819 13 C py 332 1.005958 13 C py 131 -0.990327 5 C d -2 89 -0.978462 4 C py Vector 293 Occ=0.000000D+00 E= 3.437832D+00 MO Center= 7.8D-01, -3.1D-01, 1.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 5.095463 13 C s 149 -3.615449 6 C s 95 3.493396 4 C s 226 -3.172902 9 C s 145 -3.045764 6 C s 93 -2.184148 4 C py 91 -2.069476 4 C s 232 1.907763 9 C py 178 -1.679345 7 C py 162 1.468246 6 C d 2 Vector 294 Occ=0.000000D+00 E= 3.459610D+00 MO Center= 8.8D-01, -2.4D-01, 1.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -4.409768 5 C s 91 4.121213 4 C s 92 2.618018 4 C px 119 2.135691 5 C px 390 1.694570 16 H s 95 1.577970 4 C s 172 -1.536456 7 C s 146 -1.522751 6 C px 149 -1.206115 6 C s 174 1.135312 7 C py Vector 295 Occ=0.000000D+00 E= 3.486657D+00 MO Center= 1.2D+00, -8.4D-01, 8.8D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -4.199764 9 C s 118 3.908470 5 C s 145 3.582279 6 C s 93 3.102916 4 C py 334 -2.887294 13 C s 173 -2.805365 7 C px 336 2.632448 13 C py 92 -2.062073 4 C px 380 -2.070942 15 H s 150 1.724270 6 C px Vector 296 Occ=0.000000D+00 E= 3.501572D+00 MO Center= 7.3D-01, -4.2D-01, 1.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.129558 5 C s 92 -2.985374 4 C px 93 2.739210 4 C py 336 2.680891 13 C py 41 1.797740 2 N s 410 -1.677519 18 H s 37 -1.667762 2 N s 39 -1.665131 2 N py 119 -1.546131 5 C px 150 -1.548715 6 C px Vector 297 Occ=0.000000D+00 E= 3.521452D+00 MO Center= 5.1D-01, -3.8D-02, 1.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -3.574774 4 C s 149 3.291266 6 C s 91 3.252675 4 C s 227 -2.970983 9 C px 173 -2.698087 7 C px 334 -2.639259 13 C s 337 -2.049723 13 C pz 253 -2.016360 10 N s 172 1.823118 7 C s 231 -1.739153 9 C px Vector 298 Occ=0.000000D+00 E= 3.546451D+00 MO Center= 5.1D-01, -3.0D-01, 3.5D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 337 2.404368 13 C pz 118 2.225287 5 C s 199 1.875556 8 O s 334 1.883291 13 C s 145 -1.835342 6 C s 162 1.806453 6 C d 2 131 1.666803 5 C d -2 91 -1.619247 4 C s 104 1.620717 4 C d -2 226 -1.624658 9 C s Vector 299 Occ=0.000000D+00 E= 3.562880D+00 MO Center= 6.2D-01, -1.2D-01, 1.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.126295 4 C s 118 -5.125413 5 C s 172 -3.904076 7 C s 334 3.405071 13 C s 119 2.787061 5 C px 146 -2.261871 6 C px 95 -2.217953 4 C s 92 2.152036 4 C px 149 2.034541 6 C s 410 -1.833017 18 H s Vector 300 Occ=0.000000D+00 E= 3.593541D+00 MO Center= 9.5D-01, -1.1D-01, 2.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.376063 6 C s 172 -3.674068 7 C s 199 3.028150 8 O s 173 -2.534805 7 C px 226 -2.346695 9 C s 253 2.133657 10 N s 41 1.753585 2 N s 124 -1.709686 5 C py 410 1.698891 18 H s 390 -1.649180 16 H s Vector 301 Occ=0.000000D+00 E= 3.613394D+00 MO Center= 1.0D+00, -9.7D-02, 2.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.510015 6 C s 95 4.411819 4 C s 228 -2.962285 9 C py 41 -2.721963 2 N s 174 2.695069 7 C py 172 -2.512348 7 C s 257 2.315990 10 N s 334 -1.733001 13 C s 203 -1.705842 8 O s 177 1.686485 7 C px Vector 302 Occ=0.000000D+00 E= 3.646714D+00 MO Center= 9.2D-01, -3.9D-02, 2.5D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.148953 6 C s 149 -4.014973 6 C s 95 3.819323 4 C s 172 -2.961291 7 C s 146 -2.705855 6 C px 174 1.814122 7 C py 178 -1.598385 7 C py 123 1.472379 5 C px 227 -1.474726 9 C px 177 1.453923 7 C px Vector 303 Occ=0.000000D+00 E= 3.684516D+00 MO Center= 8.7D-01, -4.1D-01, 8.9D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.497652 4 C s 95 -2.087529 4 C s 118 -2.065997 5 C s 149 1.946769 6 C s 336 1.673631 13 C py 227 1.384613 9 C px 335 -1.292629 13 C px 172 -1.270282 7 C s 410 -1.143110 18 H s 37 -1.062057 2 N s Vector 304 Occ=0.000000D+00 E= 3.691101D+00 MO Center= 3.0D-01, -9.5D-02, -1.7D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.217550 6 C s 95 3.938617 4 C s 91 -3.566844 4 C s 227 3.537504 9 C px 253 3.077320 10 N s 37 2.456299 2 N s 226 -2.412056 9 C s 337 2.228636 13 C pz 365 2.163231 14 O s 172 -2.112053 7 C s Vector 305 Occ=0.000000D+00 E= 3.693889D+00 MO Center= 1.2D+00, -1.3D-01, 2.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 2.909885 4 C px 226 2.767721 9 C s 145 -2.470269 6 C s 336 -2.377704 13 C py 149 2.096064 6 C s 91 1.854404 4 C s 95 -1.700256 4 C s 120 1.697489 5 C py 228 -1.693208 9 C py 93 -1.576815 4 C py Vector 306 Occ=0.000000D+00 E= 3.720308D+00 MO Center= 8.4D-01, -3.7D-01, 1.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -8.020843 6 C s 118 7.296230 5 C s 226 3.968233 9 C s 149 2.934483 6 C s 120 2.784873 5 C py 95 -2.448366 4 C s 146 2.396279 6 C px 91 -2.081620 4 C s 410 -1.637272 18 H s 177 -1.586230 7 C px Vector 307 Occ=0.000000D+00 E= 3.755555D+00 MO Center= 6.3D-01, -4.5D-01, 1.2D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.222270 5 C s 95 4.974311 4 C s 91 -4.734886 4 C s 149 -4.334922 6 C s 334 2.299536 13 C s 41 -2.169831 2 N s 340 2.154340 13 C py 226 -2.067014 9 C s 172 -2.049022 7 C s 231 1.799067 9 C px Vector 308 Occ=0.000000D+00 E= 3.761302D+00 MO Center= 7.0D-01, -1.8D-01, 1.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 6.098308 6 C s 118 -4.086271 5 C s 172 -2.784871 7 C s 146 -2.083032 6 C px 41 2.018410 2 N s 120 -1.892190 5 C py 174 1.640945 7 C py 257 1.536106 10 N s 149 -1.129321 6 C s 337 -1.114033 13 C pz Vector 309 Occ=0.000000D+00 E= 3.767607D+00 MO Center= 1.9D-02, 3.7D-02, -1.4D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 4.031553 13 C py 93 3.556405 4 C py 91 2.911459 4 C s 172 -2.839143 7 C s 227 2.809136 9 C px 92 -2.408728 4 C px 229 2.109164 9 C pz 228 1.872251 9 C py 120 -1.801190 5 C py 174 -1.805940 7 C py Vector 310 Occ=0.000000D+00 E= 3.786926D+00 MO Center= 2.9D-01, -2.3D-01, -1.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.806470 13 C s 226 -5.156789 9 C s 337 3.942443 13 C pz 410 -3.627535 18 H s 149 -3.602758 6 C s 95 3.253567 4 C s 361 2.709469 14 O s 91 -2.267790 4 C s 333 1.938494 13 C pz 231 1.548842 9 C px Vector 311 Occ=0.000000D+00 E= 3.808315D+00 MO Center= 5.2D-01, 3.7D-03, 2.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.581812 5 C s 172 -6.558335 7 C s 92 -5.668610 4 C px 336 4.971149 13 C py 227 3.870228 9 C px 119 -2.903420 5 C px 145 2.223918 6 C s 93 1.947730 4 C py 229 1.897619 9 C pz 226 -1.850418 9 C s Vector 312 Occ=0.000000D+00 E= 3.830489D+00 MO Center= 6.6D-01, -6.6D-01, -1.7D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.565602 4 C s 172 2.578572 7 C s 118 -2.375607 5 C s 334 -1.916432 13 C s 174 -1.720912 7 C py 149 -1.610947 6 C s 147 -1.520095 6 C py 410 1.496612 18 H s 226 -1.477451 9 C s 120 -1.464071 5 C py Vector 313 Occ=0.000000D+00 E= 3.833893D+00 MO Center= 3.1D-01, -1.6D-01, 6.0D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.704199 4 C s 334 -2.844470 13 C s 336 2.788552 13 C py 227 2.443445 9 C px 172 -2.349135 7 C s 93 2.144218 4 C py 41 -1.501930 2 N s 410 1.493410 18 H s 118 -1.257650 5 C s 175 1.145510 7 C pz Vector 314 Occ=0.000000D+00 E= 3.855998D+00 MO Center= 7.2D-01, -4.2D-01, 5.9D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -6.948036 9 C s 91 6.690446 4 C s 172 4.312700 7 C s 119 3.206549 5 C px 41 -2.671434 2 N s 227 -2.676011 9 C px 145 -2.520791 6 C s 173 -2.445542 7 C px 92 1.978402 4 C px 147 1.971997 6 C py Vector 315 Occ=0.000000D+00 E= 3.868599D+00 MO Center= 5.7D-01, 4.2D-01, 2.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.070034 7 C s 226 -7.012749 9 C s 145 -6.210432 6 C s 334 5.760927 13 C s 118 4.634068 5 C s 174 -3.815858 7 C py 228 2.969858 9 C py 410 -2.421361 18 H s 92 -2.405867 4 C px 146 2.410229 6 C px Vector 316 Occ=0.000000D+00 E= 3.919214D+00 MO Center= 1.3D+00, 2.0D-01, 3.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.400957 4 C s 172 2.336536 7 C s 334 -2.117005 13 C s 226 -1.664747 9 C s 227 -1.459020 9 C px 118 -1.333702 5 C s 173 -1.238420 7 C px 149 1.161548 6 C s 95 -1.042480 4 C s 120 -0.987538 5 C py Vector 317 Occ=0.000000D+00 E= 3.931152D+00 MO Center= 8.3D-01, -9.7D-05, 2.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -6.147112 9 C s 145 -6.092193 6 C s 334 6.032628 13 C s 172 5.853156 7 C s 118 5.653362 5 C s 91 -3.451667 4 C s 174 -3.204936 7 C py 228 2.875681 9 C py 146 2.782805 6 C px 390 -2.730246 16 H s Vector 318 Occ=0.000000D+00 E= 3.964743D+00 MO Center= 8.6D-01, 6.5D-01, 4.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.173632 13 C s 95 3.396795 4 C s 149 -2.953555 6 C s 91 -2.033171 4 C s 172 -1.899990 7 C s 173 1.672150 7 C px 231 1.640944 9 C px 118 1.563558 5 C s 199 -1.558439 8 O s 150 1.387951 6 C px Vector 319 Occ=0.000000D+00 E= 3.981716D+00 MO Center= 2.3D-01, -4.9D-01, -5.2D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.182515 6 C s 95 3.141224 4 C s 334 2.317943 13 C s 172 2.232371 7 C s 91 -1.762962 4 C s 145 -1.762305 6 C s 335 1.752635 13 C px 108 1.495081 4 C d 2 226 -1.244148 9 C s 118 1.185959 5 C s Vector 320 Occ=0.000000D+00 E= 4.012575D+00 MO Center= -3.1D-01, -5.7D-01, -2.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.174595 6 C s 95 3.082560 4 C s 227 1.889609 9 C px 226 -1.853744 9 C s 336 1.850207 13 C py 334 1.832344 13 C s 91 1.654432 4 C s 173 1.554284 7 C px 41 -1.459426 2 N s 253 1.347847 10 N s Vector 321 Occ=0.000000D+00 E= 4.013868D+00 MO Center= 1.1D-01, 4.7D-01, 2.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -3.762014 9 C s 172 3.693977 7 C s 95 3.528920 4 C s 149 -3.485904 6 C s 118 2.807077 5 C s 91 -2.127288 4 C s 119 -2.085750 5 C px 145 -2.057842 6 C s 232 1.854597 9 C py 227 -1.803418 9 C px Vector 322 Occ=0.000000D+00 E= 4.035696D+00 MO Center= 2.3D-01, -2.5D-01, -2.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.076873 4 C s 149 -4.071893 6 C s 226 3.750880 9 C s 334 -3.375925 13 C s 162 3.094300 6 C d 2 232 2.875506 9 C py 380 2.365027 15 H s 91 2.349138 4 C s 135 2.262089 5 C d 2 145 2.160793 6 C s Vector 323 Occ=0.000000D+00 E= 4.082850D+00 MO Center= -6.0D-01, 3.1D-01, -9.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.544464 13 C s 227 2.667308 9 C px 91 2.347705 4 C s 226 -2.071399 9 C s 253 1.843943 10 N s 229 1.757629 9 C pz 149 1.684270 6 C s 95 -1.579599 4 C s 119 1.459207 5 C px 172 -1.456682 7 C s Vector 324 Occ=0.000000D+00 E= 4.086962D+00 MO Center= 6.5D-01, 2.1D-01, 2.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -3.424511 13 C s 118 3.167896 5 C s 227 -2.882288 9 C px 173 -2.833285 7 C px 147 2.590518 6 C py 95 -2.548010 4 C s 149 2.549254 6 C s 203 2.103087 8 O s 239 1.928428 9 C d -2 340 -1.774372 13 C py Vector 325 Occ=0.000000D+00 E= 4.102571D+00 MO Center= 1.6D+00, -3.8D-01, 2.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 2.566972 6 C s 226 2.115494 9 C s 118 -1.852493 5 C s 172 -1.766721 7 C s 173 1.393883 7 C px 147 -1.186397 6 C py 390 -1.166484 16 H s 380 -1.087283 15 H s 149 -1.066825 6 C s 257 0.980220 10 N s Vector 326 Occ=0.000000D+00 E= 4.112222D+00 MO Center= 1.5D+00, -4.5D-01, 1.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 2.658219 7 C s 145 -2.391623 6 C s 41 1.653241 2 N s 118 1.636581 5 C s 92 -1.601752 4 C px 334 -1.594125 13 C s 380 1.560802 15 H s 93 1.240127 4 C py 116 1.100765 5 C py 226 -1.092666 9 C s Vector 327 Occ=0.000000D+00 E= 4.126415D+00 MO Center= 2.8D-01, 2.1D-01, -8.5D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.891321 6 C s 95 5.356800 4 C s 334 -3.736045 13 C s 227 -1.906159 9 C px 340 1.909838 13 C py 178 -1.788681 7 C py 231 1.749932 9 C px 93 1.648852 4 C py 390 -1.653492 16 H s 92 -1.626890 4 C px Vector 328 Occ=0.000000D+00 E= 4.155573D+00 MO Center= 1.6D+00, -1.5D+00, 4.0D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.318698 6 C s 95 -2.100857 4 C s 334 1.213841 13 C s 253 -1.104753 10 N s 177 -1.099156 7 C px 227 -1.007197 9 C px 93 -0.892809 4 C py 385 -0.878539 15 H pz 97 -0.864029 4 C py 173 -0.837500 7 C px Vector 329 Occ=0.000000D+00 E= 4.168345D+00 MO Center= 8.0D-01, -4.9D-01, 8.7D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.347377 6 C s 95 -2.335623 4 C s 257 -2.255471 10 N s 173 -1.817256 7 C px 227 -1.778315 9 C px 253 -1.714674 10 N s 118 -1.661679 5 C s 226 1.640003 9 C s 177 -1.593144 7 C px 91 1.562416 4 C s Vector 330 Occ=0.000000D+00 E= 4.203732D+00 MO Center= 1.2D+00, 4.5D-01, 4.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 -3.816447 7 C s 91 3.606358 4 C s 226 2.960924 9 C s 334 -2.781367 13 C s 95 -2.705998 4 C s 228 -2.595905 9 C py 257 2.525878 10 N s 37 -2.440750 2 N s 149 2.325489 6 C s 118 -1.903197 5 C s Vector 331 Occ=0.000000D+00 E= 4.243001D+00 MO Center= -2.9D-01, 2.5D-01, -4.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.929824 4 C s 118 -3.187246 5 C s 334 -3.075241 13 C s 149 2.631635 6 C s 95 -2.436951 4 C s 253 2.364508 10 N s 228 -1.923485 9 C py 37 -1.683734 2 N s 145 1.649374 6 C s 172 1.612557 7 C s Vector 332 Occ=0.000000D+00 E= 4.278295D+00 MO Center= 4.0D-01, -1.3D-01, 9.3D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.016955 6 C s 91 2.346580 4 C s 334 -2.191545 13 C s 335 -1.991019 13 C px 41 -1.795578 2 N s 172 -1.582239 7 C s 337 -1.510522 13 C pz 93 1.474180 4 C py 37 1.321586 2 N s 174 1.322191 7 C py Vector 333 Occ=0.000000D+00 E= 4.299727D+00 MO Center= 4.8D-01, 3.9D-01, -8.4D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.038051 7 C s 226 -6.338572 9 C s 91 -3.029425 4 C s 380 2.404381 15 H s 334 2.330416 13 C s 335 2.276884 13 C px 41 2.261375 2 N s 145 -2.081110 6 C s 199 -1.935468 8 O s 95 -1.710342 4 C s Vector 334 Occ=0.000000D+00 E= 4.354678D+00 MO Center= 1.2D+00, 7.2D-01, 5.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.379404 6 C s 95 4.207826 4 C s 145 -3.367306 6 C s 150 2.072058 6 C px 178 -2.033742 7 C py 401 -1.967074 17 H s 118 1.921661 5 C s 203 1.908334 8 O s 231 1.793480 9 C px 162 -1.728153 6 C d 2 Vector 335 Occ=0.000000D+00 E= 4.364947D+00 MO Center= 1.9D-01, -5.8D-01, -1.5D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.339495 6 C s 118 -6.617870 5 C s 172 -5.797891 7 C s 334 -5.574897 13 C s 226 5.218779 9 C s 91 4.412704 4 C s 174 2.846322 7 C py 146 -2.592253 6 C px 228 -2.551430 9 C py 120 -2.469246 5 C py Vector 336 Occ=0.000000D+00 E= 4.392283D+00 MO Center= 6.1D-01, 3.1D-01, 2.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.446022 6 C s 95 4.554485 4 C s 149 -4.190053 6 C s 118 -3.584095 5 C s 390 -3.024795 16 H s 162 2.776616 6 C d 2 91 2.248672 4 C s 185 -2.060214 7 C d -2 120 -1.950597 5 C py 93 1.894445 4 C py Vector 337 Occ=0.000000D+00 E= 4.418578D+00 MO Center= -7.4D-01, 6.8D-01, -9.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.587773 6 C s 95 5.393114 4 C s 118 -4.600113 5 C s 226 4.488763 9 C s 91 2.777762 4 C s 173 2.475178 7 C px 172 -2.305263 7 C s 334 -2.180004 13 C s 177 1.956014 7 C px 421 -1.909132 19 H s Vector 338 Occ=0.000000D+00 E= 4.428425D+00 MO Center= 8.4D-01, -7.2D-01, -1.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.292249 7 C s 118 4.478358 5 C s 119 -3.730241 5 C px 92 -3.282630 4 C px 145 -3.114133 6 C s 147 -2.827734 6 C py 91 -2.691172 4 C s 336 2.208686 13 C py 226 -2.092407 9 C s 93 1.711269 4 C py Vector 339 Occ=0.000000D+00 E= 4.452603D+00 MO Center= 9.5D-01, -1.2D-01, -8.8D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.294630 4 C s 173 -5.205354 7 C px 226 -4.723477 9 C s 147 4.655668 6 C py 119 3.671765 5 C px 145 3.214002 6 C s 174 2.984842 7 C py 227 -2.893230 9 C px 118 -2.251550 5 C s 365 2.193725 14 O s Vector 340 Occ=0.000000D+00 E= 4.500686D+00 MO Center= -8.9D-01, -9.8D-02, 2.6D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 7.700163 13 C py 91 6.794359 4 C s 93 4.812427 4 C py 95 -3.973476 4 C s 227 3.651597 9 C px 149 3.333626 6 C s 335 -3.235354 13 C px 120 -2.326623 5 C py 172 -2.274733 7 C s 92 -2.156864 4 C px Vector 341 Occ=0.000000D+00 E= 4.537853D+00 MO Center= 9.5D-01, 2.3D-01, 3.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.693861 5 C s 145 -4.657722 6 C s 173 -4.469422 7 C px 147 4.063728 6 C py 226 -4.076341 9 C s 172 3.677241 7 C s 227 -3.576758 9 C px 119 2.746454 5 C px 120 2.675059 5 C py 174 2.348550 7 C py Vector 342 Occ=0.000000D+00 E= 4.624983D+00 MO Center= -5.5D-02, -2.2D-01, 1.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 2.958523 4 C px 336 -2.479537 13 C py 173 -2.396573 7 C px 119 2.382573 5 C px 177 -1.818852 7 C px 227 -1.781592 9 C px 258 -1.780675 10 N px 93 -1.721777 4 C py 147 1.582982 6 C py 311 1.579313 12 O s Vector 343 Occ=0.000000D+00 E= 4.657508D+00 MO Center= -1.6D-01, 5.7D-02, 1.7D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.502086 13 C s 145 -2.643393 6 C s 119 2.358354 5 C px 95 -2.215841 4 C s 284 2.182104 11 O s 149 2.136889 6 C s 185 -1.978415 7 C d -2 14 -1.892894 1 O s 227 1.786244 9 C px 93 -1.750190 4 C py Vector 344 Occ=0.000000D+00 E= 4.697692D+00 MO Center= -4.0D-02, -3.6D-01, -3.3D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.442161 6 C s 95 2.026259 4 C s 149 -2.036039 6 C s 336 1.908842 13 C py 231 1.890807 9 C px 390 -1.870659 16 H s 14 1.548489 1 O s 42 -1.541866 2 N px 150 1.406075 6 C px 334 -1.403163 13 C s Vector 345 Occ=0.000000D+00 E= 4.761953D+00 MO Center= 7.3D-01, -8.5D-01, 1.1D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.800877 5 C s 95 5.046032 4 C s 149 -4.998957 6 C s 145 -4.266758 6 C s 91 -4.209618 4 C s 380 -3.727724 15 H s 131 -2.517948 5 C d -2 174 -2.253517 7 C py 178 -2.079777 7 C py 162 -1.944565 6 C d 2 Vector 346 Occ=0.000000D+00 E= 4.898912D+00 MO Center= 3.5D-01, 6.4D-01, 4.2D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 5.993948 9 C s 253 -3.946098 10 N s 145 -3.065325 6 C s 91 2.313122 4 C s 150 -2.234576 6 C px 334 -2.175395 13 C s 390 2.100762 16 H s 257 -1.971814 10 N s 149 1.924016 6 C s 95 -1.825246 4 C s Vector 347 Occ=0.000000D+00 E= 4.901179D+00 MO Center= -5.4D-01, -8.9D-01, -2.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.828909 4 C s 37 -3.663640 2 N s 95 -3.388007 4 C s 149 3.041930 6 C s 226 -2.890668 9 C s 253 2.723715 10 N s 334 -1.509041 13 C s 89 -1.489293 4 C py 39 -1.418394 2 N py 172 1.230407 7 C s Vector 348 Occ=0.000000D+00 E= 5.029377D+00 MO Center= -4.6D-01, 7.3D-01, 2.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.117472 9 C s 334 -2.258297 13 C s 91 1.797793 4 C s 145 1.443051 6 C s 253 -1.387417 10 N s 149 1.069597 6 C s 337 -1.010311 13 C pz 118 -0.984636 5 C s 120 -0.969192 5 C py 124 -0.900567 5 C py Vector 349 Occ=0.000000D+00 E= 5.039059D+00 MO Center= -6.5D-01, -1.6D+00, -4.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.713789 4 C s 149 -1.657249 6 C s 226 -1.058121 9 C s 172 0.892147 7 C s 48 0.858518 2 N d 1 53 -0.828395 2 N d 1 37 -0.727427 2 N s 91 0.596146 4 C s 178 -0.598616 7 C py 231 0.580519 9 C px Vector 350 Occ=0.000000D+00 E= 5.053174D+00 MO Center= 6.6D-01, -3.5D-01, 2.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.101477 6 C s 334 -3.941410 13 C s 91 2.122001 4 C s 174 2.128469 7 C py 149 1.788404 6 C s 228 -1.655493 9 C py 226 1.538112 9 C s 172 -1.356591 7 C s 257 1.336752 10 N s 150 1.305444 6 C px Vector 351 Occ=0.000000D+00 E= 5.068401D+00 MO Center= -6.7D-01, -2.6D-01, -5.0D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.014463 9 C s 95 1.956194 4 C s 172 -1.921376 7 C s 149 -1.901228 6 C s 253 -0.833090 10 N s 227 0.782836 9 C px 334 0.764965 13 C s 37 0.741053 2 N s 92 0.714832 4 C px 91 -0.705994 4 C s Vector 352 Occ=0.000000D+00 E= 5.073310D+00 MO Center= -3.9D-01, 6.1D-02, 1.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.686236 7 C s 226 -1.234517 9 C s 145 -1.040075 6 C s 410 0.994885 18 H s 227 -0.873000 9 C px 334 -0.846948 13 C s 411 0.730327 18 H s 124 0.699576 5 C py 232 0.658416 9 C py 173 -0.627304 7 C px Vector 353 Occ=0.000000D+00 E= 5.189573D+00 MO Center= 1.1D+00, 1.6D+00, 9.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.605229 4 C s 149 -2.389929 6 C s 340 1.172719 13 C py 198 1.106649 8 O pz 179 -1.091644 7 C pz 311 -0.926574 12 O s 177 0.885835 7 C px 194 -0.886569 8 O pz 233 0.889079 9 C pz 202 -0.841775 8 O pz Vector 354 Occ=0.000000D+00 E= 5.206342D+00 MO Center= 5.3D-01, -1.3D+00, -1.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.168111 5 C s 226 -1.601208 9 C s 14 1.502687 1 O s 145 -1.409780 6 C s 124 -1.318157 5 C py 336 1.305091 13 C py 334 -1.145843 13 C s 332 1.100963 13 C py 68 -1.081555 3 O s 91 1.046601 4 C s Vector 355 Occ=0.000000D+00 E= 5.219835D+00 MO Center= -1.2D-01, -4.0D-01, 1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.558830 6 C s 95 2.445287 4 C s 231 1.226208 9 C px 233 1.085283 9 C pz 9 0.953050 1 O pz 179 -0.848503 7 C pz 5 -0.776940 1 O pz 178 -0.771941 7 C py 306 -0.639610 12 O pz 336 -0.623288 13 C py Vector 356 Occ=0.000000D+00 E= 5.223625D+00 MO Center= 1.7D-01, -2.0D-01, 1.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.390814 4 C s 311 -1.344863 12 O s 149 -1.257598 6 C s 336 1.216670 13 C py 226 -1.075716 9 C s 341 1.067310 13 C pz 259 1.042645 10 N py 143 -0.995160 6 C py 92 -0.974330 4 C px 91 0.945968 4 C s Vector 357 Occ=0.000000D+00 E= 5.228812D+00 MO Center= -3.4D-01, 1.2D-01, 2.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.746564 4 C s 149 -2.694945 6 C s 226 -1.387558 9 C s 336 1.100433 13 C py 91 1.043178 4 C s 178 -0.961771 7 C py 92 -0.956476 4 C px 37 -0.861055 2 N s 9 -0.838591 1 O pz 253 0.805686 10 N s Vector 358 Occ=0.000000D+00 E= 5.239384D+00 MO Center= -9.0D-01, -1.1D+00, -3.5D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.847202 4 C s 149 -2.712901 6 C s 68 1.652328 3 O s 226 -1.416732 9 C s 42 1.399905 2 N px 91 1.395974 4 C s 336 1.253551 13 C py 232 1.154107 9 C py 177 1.096556 7 C px 124 1.049296 5 C py Vector 359 Occ=0.000000D+00 E= 5.247613D+00 MO Center= -1.5D+00, -8.9D-01, -4.5D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.282035 4 C s 149 -4.285209 6 C s 178 -1.785031 7 C py 68 1.555138 3 O s 232 1.462501 9 C py 118 -1.364100 5 C s 177 1.327810 7 C px 41 -1.297118 2 N s 231 1.303341 9 C px 284 1.283844 11 O s Vector 360 Occ=0.000000D+00 E= 5.262475D+00 MO Center= -1.2D+00, 1.1D+00, 1.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.160612 3 O s 42 1.775892 2 N px 14 -1.292245 1 O s 336 1.050843 13 C py 258 0.971249 10 N px 311 -0.955963 12 O s 41 -0.910323 2 N s 279 0.890580 11 O pz 123 0.868434 5 C px 96 -0.835997 4 C px Vector 361 Occ=0.000000D+00 E= 5.267959D+00 MO Center= -1.6D-01, 1.8D+00, 8.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 2.907888 12 O s 149 -1.894765 6 C s 259 -1.870588 10 N py 260 -1.766931 10 N pz 95 1.748330 4 C s 226 -1.711527 9 C s 253 1.640393 10 N s 284 -1.522835 11 O s 91 1.316028 4 C s 227 1.305932 9 C px Vector 362 Occ=0.000000D+00 E= 5.284376D+00 MO Center= 3.4D-01, -2.1D+00, -3.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.268099 6 C s 95 4.921045 4 C s 14 -3.470131 1 O s 43 -3.017250 2 N py 68 2.358781 3 O s 123 2.004710 5 C px 177 1.834485 7 C px 232 1.834047 9 C py 42 1.814231 2 N px 97 1.797670 4 C py Vector 363 Occ=0.000000D+00 E= 5.317340D+00 MO Center= -7.7D-01, -1.4D+00, -5.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.517610 6 C s 95 -3.146716 4 C s 41 -2.987088 2 N s 68 1.904346 3 O s 37 1.642857 2 N s 104 -1.599217 4 C d -2 380 -1.549633 15 H s 177 -1.370126 7 C px 226 1.369612 9 C s 42 1.281006 2 N px Vector 364 Occ=0.000000D+00 E= 5.337456D+00 MO Center= -4.4D-01, 6.8D-01, 2.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 2.483171 11 O s 258 1.816665 10 N px 257 -1.792718 10 N s 118 1.773417 5 C s 226 -1.674955 9 C s 91 -1.487443 4 C s 93 -1.314352 4 C py 145 -1.268912 6 C s 336 -1.259033 13 C py 340 1.232472 13 C py Vector 365 Occ=0.000000D+00 E= 5.343518D+00 MO Center= -6.9D-01, 7.4D-01, 1.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.760874 4 C s 284 4.245277 11 O s 149 -3.858625 6 C s 257 -3.482707 10 N s 340 3.359778 13 C py 258 2.962419 10 N px 91 2.310831 4 C s 177 2.100908 7 C px 226 2.088609 9 C s 172 -2.064009 7 C s Vector 366 Occ=0.000000D+00 E= 5.389980D+00 MO Center= 1.2D-01, -3.4D-01, 4.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.991157 10 N s 143 1.946020 6 C py 115 1.799427 5 C px 149 -1.620662 6 C s 41 -1.592787 2 N s 169 -1.594281 7 C px 88 1.573225 4 C px 223 -1.578815 9 C px 95 1.475048 4 C s 173 -1.232810 7 C px Vector 367 Occ=0.000000D+00 E= 5.411490D+00 MO Center= -8.6D-01, 2.3D-01, -1.4D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -2.737155 3 O s 41 2.575077 2 N s 336 -2.131070 13 C py 340 2.129337 13 C py 42 -2.068732 2 N px 91 -1.543773 4 C s 339 1.440478 13 C px 358 -1.258633 14 O px 93 -1.224925 4 C py 412 1.162619 18 H s Vector 368 Occ=0.000000D+00 E= 5.651953D+00 MO Center= -6.1D-01, 6.0D-01, 2.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.055968 13 C s 95 2.885930 4 C s 257 -2.419561 10 N s 41 -2.360481 2 N s 149 -2.370325 6 C s 228 1.983757 9 C py 232 1.728692 9 C py 93 -1.702285 4 C py 255 1.588399 10 N py 50 -1.351872 2 N d -2 Vector 369 Occ=0.000000D+00 E= 5.674688D+00 MO Center= -7.7D-01, 5.2D-01, -1.5D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.404123 10 N s 149 -1.918038 6 C s 311 -1.909566 12 O s 172 -1.731445 7 C s 231 1.697778 9 C px 173 1.525463 7 C px 95 1.502490 4 C s 227 1.461863 9 C px 54 -1.331041 2 N d 2 266 -1.315356 10 N d -2 Vector 370 Occ=0.000000D+00 E= 5.691027D+00 MO Center= -6.0D-01, -3.9D-01, -1.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.194429 2 N s 93 2.091532 4 C py 39 1.857848 2 N py 172 1.760117 7 C s 255 1.527674 10 N py 50 1.510659 2 N d -2 97 1.484805 4 C py 257 -1.413499 10 N s 95 1.379591 4 C s 149 -1.356185 6 C s Vector 371 Occ=0.000000D+00 E= 5.726232D+00 MO Center= -8.5D-01, 1.4D-01, -1.1D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.726092 9 C s 118 -1.851822 5 C s 334 -1.605862 13 C s 257 -1.566463 10 N s 41 1.524843 2 N s 91 1.523338 4 C s 361 -1.497692 14 O s 341 1.434907 13 C pz 365 1.400049 14 O s 360 -1.376531 14 O pz Vector 372 Occ=0.000000D+00 E= 5.749532D+00 MO Center= -4.6D-01, -9.2D-01, -2.0D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.336271 13 C s 54 2.180012 2 N d 2 108 1.819447 4 C d 2 14 -1.778585 1 O s 311 -1.750255 12 O s 257 1.674717 10 N s 104 1.531120 4 C d -2 226 1.386596 9 C s 68 1.312057 3 O s 335 1.288130 13 C px Vector 373 Occ=0.000000D+00 E= 5.837972D+00 MO Center= 1.6D+00, 1.4D+00, 9.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.168048 4 C s 149 -3.868475 6 C s 199 -3.724620 8 O s 257 -3.044786 10 N s 232 2.602445 9 C py 178 -2.001139 7 C py 334 -1.865343 13 C s 172 1.815298 7 C s 91 1.783184 4 C s 174 1.685877 7 C py Vector 374 Occ=0.000000D+00 E= 6.193976D+00 MO Center= -8.4D-01, -1.5D-02, -1.1D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.027652 4 C s 95 -3.054989 4 C s 149 2.699296 6 C s 336 2.451871 13 C py 37 -1.899384 2 N s 420 -1.604697 19 H s 257 1.498188 10 N s 253 -1.390850 10 N s 334 -1.366470 13 C s 340 -1.365358 13 C py Vector 375 Occ=0.000000D+00 E= 6.213738D+00 MO Center= -7.2D-01, 1.1D+00, -1.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.270698 9 C s 253 -2.528211 10 N s 334 -2.528722 13 C s 336 -2.475862 13 C py 41 2.417637 2 N s 95 -2.316971 4 C s 257 2.204772 10 N s 280 2.039457 11 O s 149 1.965958 6 C s 227 -1.908611 9 C px Vector 376 Occ=0.000000D+00 E= 6.246124D+00 MO Center= -8.4D-01, -8.9D-01, -3.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.992794 4 C s 37 2.888956 2 N s 149 -2.848674 6 C s 41 -2.483449 2 N s 91 -2.313825 4 C s 253 -2.171252 10 N s 64 -1.905911 3 O s 226 1.904115 9 C s 10 -1.823038 1 O s 257 1.635236 10 N s Vector 377 Occ=0.000000D+00 E= 6.348237D+00 MO Center= 2.0D+00, 1.5D+00, 1.1D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.713079 6 C s 95 2.515257 4 C s 196 -1.971374 8 O px 185 -1.847286 7 C d -2 162 1.626976 6 C d 2 390 -1.527989 16 H s 227 -1.289877 9 C px 172 1.264034 7 C s 177 1.265413 7 C px 170 -1.146496 7 C py Vector 378 Occ=0.000000D+00 E= 6.504426D+00 MO Center= -7.5D-01, 1.9D+00, 6.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 3.206326 12 O s 280 -2.613203 11 O s 311 -2.465980 12 O s 227 2.038114 9 C px 284 1.835309 11 O s 334 1.684751 13 C s 172 -1.615109 7 C s 254 -1.568729 10 N px 258 1.490771 10 N px 250 -1.479740 10 N px Vector 379 Occ=0.000000D+00 E= 6.519103D+00 MO Center= -9.5D-01, -2.2D+00, -6.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -3.117495 3 O s 334 3.040211 13 C s 10 2.914311 1 O s 118 -2.196753 5 C s 38 -2.048771 2 N px 92 2.041582 4 C px 14 -1.959187 1 O s 68 1.930550 3 O s 34 -1.838203 2 N px 93 -1.557841 4 C py Vector 380 Occ=0.000000D+00 E= 6.930981D+00 MO Center= -3.8D-01, -3.4D+00, -7.9D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.862857 1 O d 1 20 -0.435594 1 O d 0 26 -0.424194 1 O d 1 41 -0.396036 2 N s 73 0.361063 3 O d -1 19 -0.320934 1 O d -1 91 0.279543 4 C s 337 0.257797 13 C pz 365 0.229402 14 O s 18 0.222463 1 O d -2 Vector 381 Occ=0.000000D+00 E= 6.942874D+00 MO Center= -2.8D-01, 2.9D+00, 1.3D+00, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 0.855654 13 C s 318 -0.704530 12 O d 1 257 -0.655525 10 N s 319 -0.606389 12 O d 2 149 0.565962 6 C s 228 0.537114 9 C py 95 -0.425362 4 C s 254 -0.421371 10 N px 316 -0.405733 12 O d -1 323 0.347887 12 O d 1 Vector 382 Occ=0.000000D+00 E= 6.961396D+00 MO Center= -1.7D+00, -2.5D+00, -9.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.563281 6 C s 95 -1.237723 4 C s 73 -0.996813 3 O d -1 92 0.676098 4 C px 231 -0.678147 9 C px 336 -0.668785 13 C py 226 0.616877 9 C s 178 0.580765 7 C py 257 -0.576879 10 N s 118 -0.549456 5 C s Vector 383 Occ=0.000000D+00 E= 6.994648D+00 MO Center= -1.4D+00, 2.1D+00, 1.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 -0.813307 13 C py 149 0.801751 6 C s 95 -0.714984 4 C s 336 -0.632554 13 C py 290 0.628026 11 O d 0 289 0.529918 11 O d -1 365 -0.521401 14 O s 421 0.496619 19 H s 118 -0.482837 5 C s 97 0.473450 4 C py Vector 384 Occ=0.000000D+00 E= 7.021646D+00 MO Center= -9.4D-01, -1.8D+00, -5.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.425479 13 C s 41 -1.244846 2 N s 93 -0.940917 4 C py 118 -0.932527 5 C s 257 -0.815890 10 N s 226 0.671726 9 C s 380 0.634979 15 H s 232 0.588705 9 C py 336 -0.573133 13 C py 74 -0.556690 3 O d 0 Vector 385 Occ=0.000000D+00 E= 7.026695D+00 MO Center= 8.7D-02, 1.7D+00, 1.0D+00, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.773621 7 C s 257 1.237945 10 N s 227 -1.180001 9 C px 280 1.043504 11 O s 336 -0.992522 13 C py 229 -0.916077 9 C pz 254 0.914323 10 N px 228 -0.825169 9 C py 226 -0.694580 9 C s 173 -0.689418 7 C px Vector 386 Occ=0.000000D+00 E= 7.041231D+00 MO Center= 1.8D+00, 1.6D+00, 1.2D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 210 0.795549 8 O d 1 208 0.574729 8 O d -1 226 -0.518840 9 C s 215 -0.496218 8 O d 1 311 0.450331 12 O s 211 0.410679 8 O d 2 118 -0.373387 5 C s 213 -0.354241 8 O d -1 172 0.342433 7 C s 38 -0.337401 2 N px Vector 387 Occ=0.000000D+00 E= 7.054923D+00 MO Center= -9.1D-01, -2.2D+00, -7.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.393308 5 C s 172 1.561438 7 C s 227 -1.540992 9 C px 145 -1.452786 6 C s 10 -1.331268 1 O s 38 1.254537 2 N px 64 1.231107 3 O s 91 -1.229539 4 C s 334 -1.175181 13 C s 336 -1.118039 13 C py Vector 388 Occ=0.000000D+00 E= 7.085787D+00 MO Center= -1.3D+00, 1.8D+00, 5.6D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 2.992988 13 C py 226 -2.035072 9 C s 93 1.879774 4 C py 91 1.294381 4 C s 172 1.270936 7 C s 92 -1.244274 4 C px 307 -1.128254 12 O s 118 1.037887 5 C s 335 -0.960937 13 C px 284 -0.937958 11 O s Vector 389 Occ=0.000000D+00 E= 7.105804D+00 MO Center= 1.6D+00, 1.9D+00, 1.2D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 0.796724 5 C s 149 0.731283 6 C s 95 -0.704716 4 C s 209 -0.682489 8 O d 0 208 -0.566169 8 O d -1 334 -0.532541 13 C s 172 0.493838 7 C s 145 -0.467950 6 C s 92 -0.465462 4 C px 214 0.462308 8 O d 0 Vector 390 Occ=0.000000D+00 E= 7.118928D+00 MO Center= -8.9D-01, -2.1D+00, -5.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.721306 1 O d -1 336 -0.644111 13 C py 75 0.597832 3 O d 1 226 0.588965 9 C s 24 -0.508293 1 O d -1 337 -0.502656 13 C pz 91 -0.488703 4 C s 93 -0.477651 4 C py 334 0.438872 13 C s 80 -0.427520 3 O d 1 Vector 391 Occ=0.000000D+00 E= 7.122303D+00 MO Center= -9.8D-01, 1.5D+00, 3.6D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.288748 4 C s 149 -1.261821 6 C s 172 -1.006883 7 C s 226 0.802786 9 C s 118 -0.634323 5 C s 227 0.567038 9 C px 291 0.537679 11 O d 1 178 -0.498149 7 C py 231 0.498247 9 C px 232 0.498641 9 C py Vector 392 Occ=0.000000D+00 E= 7.154375D+00 MO Center= -8.4D-01, 6.0D-01, 1.8D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 1.038033 9 C s 172 -0.940884 7 C s 317 -0.609354 12 O d 0 227 0.602310 9 C px 173 0.512928 7 C px 75 0.432381 3 O d 1 290 0.434053 11 O d 0 336 -0.434526 13 C py 322 0.426100 12 O d 0 334 0.402100 13 C s Vector 393 Occ=0.000000D+00 E= 7.159963D+00 MO Center= -1.0D+00, -1.1D+00, -5.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.174363 5 C s 92 -1.013222 4 C px 95 -0.873972 4 C s 149 0.784829 6 C s 334 -0.761268 13 C s 119 -0.730113 5 C px 93 0.662833 4 C py 227 0.645821 9 C px 75 -0.632490 3 O d 1 232 -0.616887 9 C py Vector 394 Occ=0.000000D+00 E= 7.176185D+00 MO Center= -1.0D+00, 7.1D-01, -8.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.453967 13 C s 92 1.793101 4 C px 172 -1.660803 7 C s 118 -1.619777 5 C s 149 -1.506652 6 C s 95 1.422084 4 C s 227 1.403551 9 C px 337 0.954489 13 C pz 119 0.908143 5 C px 93 -0.861969 4 C py Vector 395 Occ=0.000000D+00 E= 7.236883D+00 MO Center= -1.0D+00, 3.0D-01, -2.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 0.813035 9 C px 256 -0.569816 10 N pz 38 0.564009 2 N px 39 -0.566082 2 N py 254 -0.555124 10 N px 255 -0.531326 10 N py 307 0.508860 12 O s 72 -0.491650 3 O d -2 92 -0.492398 4 C px 10 -0.430872 1 O s Vector 396 Occ=0.000000D+00 E= 7.257112D+00 MO Center= -1.0D+00, -3.9D-01, -2.6D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.164091 5 C s 172 1.116488 7 C s 145 -1.010954 6 C s 91 -0.761826 4 C s 68 -0.708086 3 O s 95 -0.636443 4 C s 226 -0.633792 9 C s 149 0.622165 6 C s 284 -0.614629 11 O s 72 0.596570 3 O d -2 Vector 397 Occ=0.000000D+00 E= 7.290726D+00 MO Center= -2.3D-02, -9.9D-02, -7.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.559604 7 C s 226 -2.145765 9 C s 336 1.752931 13 C py 199 -1.519797 8 O s 145 -1.469529 6 C s 118 1.330062 5 C s 228 1.157080 9 C py 203 -1.095962 8 O s 257 1.089849 10 N s 95 -1.052975 4 C s Vector 398 Occ=0.000000D+00 E= 7.311217D+00 MO Center= 1.1D+00, 1.1D+00, 5.2D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.407952 7 C s 199 -3.032794 8 O s 145 -2.456214 6 C s 149 1.788492 6 C s 201 1.566046 8 O py 203 -1.410017 8 O s 95 -1.309663 4 C s 400 1.203182 17 H s 178 1.172703 7 C py 336 -0.994162 13 C py Vector 399 Occ=0.000000D+00 E= 7.339896D+00 MO Center= -4.2D-01, 1.6D+00, -1.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.292964 9 C s 172 -1.739030 7 C s 365 -1.533910 14 O s 257 -1.494437 10 N s 199 1.432712 8 O s 361 -1.405070 14 O s 255 1.300818 10 N py 254 -1.131015 10 N px 228 1.014921 9 C py 420 0.931176 19 H s Vector 400 Occ=0.000000D+00 E= 7.376466D+00 MO Center= -9.5D-01, -6.7D-01, -7.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.743702 4 C s 41 -2.148964 2 N s 95 1.966469 4 C s 149 -1.841628 6 C s 253 -1.722198 10 N s 37 -1.705572 2 N s 39 -1.518092 2 N py 92 -1.245867 4 C px 172 -1.165414 7 C s 336 1.136488 13 C py Vector 401 Occ=0.000000D+00 E= 7.390387D+00 MO Center= -9.5D-01, 1.7D-01, -1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -2.147445 9 C s 91 2.027244 4 C s 361 -1.930897 14 O s 334 1.809194 13 C s 336 1.725696 13 C py 365 -1.647429 14 O s 257 1.563998 10 N s 149 1.212298 6 C s 364 -1.054167 14 O pz 92 -1.043290 4 C px Vector 402 Occ=0.000000D+00 E= 7.413930D+00 MO Center= -1.2D+00, 5.1D-01, -9.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 2.685563 10 N s 226 -2.562532 9 C s 257 2.483385 10 N s 91 2.352861 4 C s 284 -2.199416 11 O s 336 2.111462 13 C py 41 -1.984346 2 N s 227 1.598272 9 C px 68 1.526453 3 O s 149 -1.454707 6 C s Vector 403 Occ=0.000000D+00 E= 7.442660D+00 MO Center= 5.7D-01, 2.2D+00, 1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -2.980108 12 O s 253 2.803012 10 N s 307 -2.053283 12 O s 255 1.376344 10 N py 258 1.344022 10 N px 284 1.278744 11 O s 260 1.136515 10 N pz 309 1.081520 12 O py 310 1.007418 12 O pz 334 -0.988828 13 C s Vector 404 Occ=0.000000D+00 E= 7.461662D+00 MO Center= -7.5D-01, -2.9D+00, -7.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 5.411403 2 N s 10 -2.337611 1 O s 14 -2.133638 1 O s 149 1.964979 6 C s 95 -1.866742 4 C s 91 -1.742869 4 C s 64 -1.567008 3 O s 12 -1.507770 1 O py 119 -1.157165 5 C px 340 -1.131718 13 C py Vector 405 Occ=0.000000D+00 E= 7.484178D+00 MO Center= -1.4D+00, -2.2D-01, -4.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.830170 1 O s 68 -2.804555 3 O s 284 2.331902 11 O s 38 -2.147779 2 N px 92 2.110409 4 C px 42 -1.965300 2 N px 311 -1.889887 12 O s 280 1.859792 11 O s 254 1.830928 10 N px 64 -1.779338 3 O s Vector 406 Occ=0.000000D+00 E= 7.497551D+00 MO Center= -9.9D-02, 9.3D-01, 5.5D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 2.985742 12 O s 172 -2.609005 7 C s 68 -2.539365 3 O s 334 2.507979 13 C s 118 -2.451873 5 C s 284 -2.262776 11 O s 254 -2.101299 10 N px 14 1.958744 1 O s 92 1.962152 4 C px 307 1.873768 12 O s Vector 407 Occ=0.000000D+00 E= 7.510549D+00 MO Center= -4.3D-02, 9.4D-01, 3.9D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 3.761594 10 N s 14 2.757239 1 O s 95 2.432170 4 C s 68 -2.357806 3 O s 149 -2.104703 6 C s 38 -1.988834 2 N px 42 -1.979283 2 N px 92 1.943310 4 C px 280 -1.755361 11 O s 172 -1.744862 7 C s Vector 408 Occ=0.000000D+00 E= 7.650721D+00 MO Center= 2.0D+00, 1.9D+00, 1.2D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.444302 4 C s 145 2.373175 6 C s 200 2.356410 8 O px 174 2.342168 7 C py 149 -2.296480 6 C s 400 -2.280278 17 H s 334 -1.824804 13 C s 203 -1.675197 8 O s 253 1.584699 10 N s 177 1.528612 7 C px Vector 409 Occ=0.000000D+00 E= 7.713920D+00 MO Center= -8.1D-01, 4.2D-01, -1.7D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 2.236221 14 O s 420 2.136356 19 H s 334 -1.772910 13 C s 363 -1.561219 14 O py 232 1.194083 9 C py 340 -1.197007 13 C py 362 1.080427 14 O px 149 -1.024665 6 C s 231 0.988004 9 C px 364 0.985555 14 O pz Vector 410 Occ=0.000000D+00 E= 2.397842D+01 MO Center= 1.0D+00, -4.4D-01, 1.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.890148 4 C s 149 -1.556894 6 C s 137 1.086538 6 C s 110 1.077278 5 C s 334 -1.065427 13 C s 136 -0.995940 6 C s 109 -0.986368 5 C s 83 0.956922 4 C s 164 0.882805 7 C s 82 -0.876177 4 C s Vector 411 Occ=0.000000D+00 E= 2.421135D+01 MO Center= -1.2D-01, -1.7D-01, -1.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.925372 13 C s 326 1.643439 13 C s 325 -1.490722 13 C s 95 1.029959 4 C s 149 -1.028557 6 C s 83 -1.002565 4 C s 93 -0.951891 4 C py 82 0.910316 4 C s 218 -0.885989 9 C s 217 0.804328 9 C s Vector 412 Occ=0.000000D+00 E= 2.428792D+01 MO Center= 9.9D-01, 2.0D-01, 3.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 164 1.630419 7 C s 163 -1.470837 7 C s 83 -0.941766 4 C s 218 0.932954 9 C s 82 0.851500 4 C s 168 -0.852277 7 C s 217 -0.842738 9 C s 95 0.833105 4 C s 257 -0.768018 10 N s 110 -0.704753 5 C s Vector 413 Occ=0.000000D+00 E= 2.430582D+01 MO Center= 8.0D-01, 2.7D-01, 3.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 1.386324 9 C s 217 -1.254028 9 C s 164 -1.138682 7 C s 163 1.028240 7 C s 137 0.983894 6 C s 83 -0.915459 4 C s 136 -0.891357 6 C s 82 0.827580 4 C s 227 0.659163 9 C px 222 -0.602900 9 C s Vector 414 Occ=0.000000D+00 E= 2.433829D+01 MO Center= 1.3D+00, -1.1D+00, 3.7D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 1.697567 5 C s 109 -1.534677 5 C s 137 -1.127833 6 C s 136 1.020430 6 C s 83 -0.831882 4 C s 149 0.812719 6 C s 82 0.752639 4 C s 114 -0.744291 5 C s 95 -0.688568 4 C s 120 0.622718 5 C py Vector 415 Occ=0.000000D+00 E= 2.453700D+01 MO Center= 3.3D-01, -2.1D-01, -3.2D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 326 1.423341 13 C s 325 -1.273426 13 C s 149 1.167831 6 C s 95 -1.113505 4 C s 137 -0.953142 6 C s 118 -0.919071 5 C s 218 0.879146 9 C s 83 0.857398 4 C s 136 0.853566 6 C s 330 -0.809415 13 C s Vector 416 Occ=0.000000D+00 E= 3.583559D+01 MO Center= -6.6D-01, 3.9D-01, 1.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 245 -1.815653 10 N s 244 1.695729 10 N s 29 -1.417386 2 N s 28 1.323932 2 N s 149 0.904236 6 C s 95 -0.805306 4 C s 257 -0.804554 10 N s 227 -0.656021 9 C px 226 0.543080 9 C s 228 0.530648 9 C py Vector 417 Occ=0.000000D+00 E= 3.585481D+01 MO Center= -6.8D-01, -7.3D-01, -1.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 -1.816614 2 N s 28 1.695867 2 N s 245 1.418572 10 N s 244 -1.324116 10 N s 41 -0.911996 2 N s 118 0.740183 5 C s 93 -0.732119 4 C py 257 0.702567 10 N s 228 -0.631121 9 C py 227 0.561194 9 C px Vector 418 Occ=0.000000D+00 E= 5.024054D+01 MO Center= -1.0D+00, 5.7D-01, 7.9D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.688552 10 N s 272 1.348353 11 O s 41 1.295227 2 N s 271 -1.291439 11 O s 299 1.195897 12 O s 298 -1.145441 12 O s 56 1.058565 3 O s 55 -1.013926 3 O s 2 0.899645 1 O s 1 -0.861786 1 O s Vector 419 Occ=0.000000D+00 E= 5.025494D+01 MO Center= -8.3D-01, -9.2D-01, -1.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.566841 2 N s 2 1.350813 1 O s 1 -1.293515 1 O s 56 1.281981 3 O s 257 -1.274399 10 N s 55 -1.227494 3 O s 299 -1.057020 12 O s 298 1.012068 12 O s 272 -0.875942 11 O s 271 0.838682 11 O s Vector 420 Occ=0.000000D+00 E= 5.027112D+01 MO Center= 1.7D+00, 1.7D+00, 1.1D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 -2.189392 8 O s 190 2.092475 8 O s 199 -1.019095 8 O s 174 0.752347 7 C py 145 0.736911 6 C s 173 0.724456 7 C px 118 -0.709276 5 C s 272 -0.678887 11 O s 271 0.649747 11 O s 334 -0.595157 13 C s Vector 421 Occ=0.000000D+00 E= 5.033812D+01 MO Center= -7.6D-01, 4.6D-01, -1.6D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 353 -2.245502 14 O s 352 2.146453 14 O s 361 -0.954657 14 O s 334 0.464320 13 C s 337 -0.433424 13 C pz 272 -0.429672 11 O s 271 0.410571 11 O s 357 0.395894 14 O s 145 0.359737 6 C s 191 -0.358783 8 O s Vector 422 Occ=0.000000D+00 E= 5.036061D+01 MO Center= -9.2D-01, 3.9D-01, 1.6D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 299 -1.278556 12 O s 272 1.221596 11 O s 298 1.221126 12 O s 271 -1.166699 11 O s 56 -1.126494 3 O s 55 1.075913 3 O s 2 0.980923 1 O s 1 -0.936955 1 O s 311 0.612943 12 O s 280 0.541894 11 O s Vector 423 Occ=0.000000D+00 E= 5.036712D+01 MO Center= -7.8D-01, -6.9D-01, -1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 -1.322832 1 O s 1 1.263360 1 O s 56 1.220750 3 O s 55 -1.165762 3 O s 299 -1.117962 12 O s 298 1.067589 12 O s 272 0.895014 11 O s 271 -0.854664 11 O s 334 -0.834185 13 C s 10 -0.557039 1 O s center of mass -------------- x = -0.04093873 y = 0.02077939 z = 0.00052331 moments of inertia (a.u.) ------------------ 3491.020264761798 -189.678509170344 -441.888572461591 -189.678509170344 1802.267402722608 -877.620725624091 -441.888572461591 -877.620725624091 4103.437097976303 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -52.000000 -52.000000 103.000000 1 1 0 0 2.065473 0.796589 0.796589 0.472294 1 0 1 0 0.251951 -0.715116 -0.715116 1.682183 1 0 0 1 0.614647 0.187747 0.187747 0.239154 2 2 0 0 -62.477922 -357.303552 -357.303552 652.129182 2 1 1 0 -1.752725 -45.735490 -45.735490 89.718256 2 1 0 1 -0.336301 -118.012187 -118.012187 235.688073 2 0 2 0 -94.846541 -780.293512 -780.293512 1465.740484 2 0 1 1 -11.350935 -225.213573 -225.213573 439.076211 2 0 0 2 -67.845451 -187.282256 -187.282256 306.719061 Line search: step= 1.00 grad=-1.8D-06 hess= 5.2D-07 energy= -791.767194 mode=accept new step= 1.00 predicted energy= -791.767194 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 -------- 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 -0.14566317 -3.59280939 -0.77492348 2 N 7.0000 -0.71852597 -2.49396211 -0.71517019 3 O 8.0000 -1.92710544 -2.37146690 -0.93097437 4 C 6.0000 0.01866599 -1.34731732 -0.37526567 5 C 6.0000 1.34500842 -1.47180384 -0.05223577 6 C 6.0000 2.07739543 -0.39535059 0.42811677 7 C 6.0000 1.43710825 0.82017318 0.71023405 8 O 8.0000 2.16219612 1.81740570 1.26634832 9 C 6.0000 0.08870212 0.98350766 0.41446488 10 N 7.0000 -0.61880867 2.15009141 0.71061429 11 O 8.0000 -1.74372520 2.27923764 0.18385682 12 O 8.0000 -0.15463015 3.01074506 1.46046624 13 C 6.0000 -0.67168261 -0.02984633 -0.39429269 14 O 8.0000 -0.82384436 0.40482490 -1.75846239 15 H 1.0000 1.80077787 -2.44812522 -0.15195286 16 H 1.0000 3.13331093 -0.50082241 0.65132392 17 H 1.0000 3.05580913 1.48191046 1.36789284 18 H 1.0000 -1.67333823 -0.13773922 0.02755030 19 H 1.0000 -1.41429775 1.16237178 -1.69298646 Atomic Mass ----------- O 15.994910 N 14.003070 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 929.0355394264 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.4722944822 1.6821834089 0.2391543828 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 27 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 27 5s4p2d O 6-311++G(2d,2p) 11 27 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 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: 428 number of shells: 184 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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: 911 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 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12075E-06 Largest S eigenvalue : 8.77000E-06 !! The overlap matrix has 5 vectors deemed linearly dependent with eigenvalues: 1.12D-06 1.80D-06 2.34D-06 7.51D-06 8.77D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Time after variat. SCF: 1928.3 Time prior to 1st pass: 1928.3 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62248746 Stack Space remaining (MW): 62.26 62256420 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -791.7671940908 -1.72D+03 1.82D-06 1.16D-07 1935.7 d= 0,ls=0.0,diis 2 -791.7671940344 5.64D-08 1.26D-06 7.21D-07 1943.1 Total DFT energy = -791.767194034430 One electron energy = -2944.637528844907 Coulomb energy = 1323.023583058549 Exchange-Corr. energy = -99.188787674485 Nuclear repulsion energy = 929.035539426414 Numeric. integr. density = 104.000004101755 Total iterative time = 14.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.913834D+01 MO Center= 2.2D+00, 1.8D+00, 1.3D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.551690 8 O s 191 0.469513 8 O s Vector 2 Occ=2.000000D+00 E=-1.907825D+01 MO Center= -1.7D+00, 2.3D+00, 1.8D-01, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.551620 11 O s 272 0.469537 11 O s Vector 3 Occ=2.000000D+00 E=-1.907741D+01 MO Center= -1.6D-01, 3.0D+00, 1.5D+00, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.551616 12 O s 299 0.469534 12 O s 257 -0.030131 10 N s Vector 4 Occ=2.000000D+00 E=-1.907663D+01 MO Center= -1.9D+00, -2.4D+00, -9.3D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.551671 3 O s 56 0.469582 3 O s 41 -0.026259 2 N s Vector 5 Occ=2.000000D+00 E=-1.907287D+01 MO Center= -1.5D-01, -3.6D+00, -7.7D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.551674 1 O s 2 0.469580 1 O s 41 -0.026517 2 N s Vector 6 Occ=2.000000D+00 E=-1.906422D+01 MO Center= -8.2D-01, 4.0D-01, -1.8D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 0.551693 14 O s 353 0.469534 14 O s Vector 7 Occ=2.000000D+00 E=-1.446664D+01 MO Center= -6.2D-01, 2.2D+00, 7.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 0.557912 10 N s 245 0.465538 10 N s Vector 8 Occ=2.000000D+00 E=-1.446259D+01 MO Center= -7.2D-01, -2.5D+00, -7.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.557911 2 N s 29 0.465540 2 N s Vector 9 Occ=2.000000D+00 E=-1.019186D+01 MO Center= 1.4D+00, 8.2D-01, 7.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.563376 7 C s 164 0.463075 7 C s 95 -0.029105 4 C s Vector 10 Occ=2.000000D+00 E=-1.015558D+01 MO Center= -6.7D-01, -3.0D-02, -3.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 0.563479 13 C s 326 0.462997 13 C s Vector 11 Occ=2.000000D+00 E=-1.012911D+01 MO Center= 8.9D-02, 9.8D-01, 4.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 0.563283 9 C s 218 0.463045 9 C s Vector 12 Occ=2.000000D+00 E=-1.012409D+01 MO Center= 5.1D-02, -1.4D+00, -3.7D-01, r^2= 7.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 0.556345 4 C s 83 0.457403 4 C s 109 0.087947 5 C s 110 0.072437 5 C s Vector 13 Occ=2.000000D+00 E=-1.012179D+01 MO Center= 1.3D+00, -1.5D+00, -6.0D-02, r^2= 7.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 0.556261 5 C s 110 0.457367 5 C s 82 -0.088089 4 C s 83 -0.072322 4 C s Vector 14 Occ=2.000000D+00 E=-1.010278D+01 MO Center= 2.1D+00, -4.0D-01, 4.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 0.563170 6 C s 137 0.463035 6 C s 95 -0.028377 4 C s 149 0.028069 6 C s Vector 15 Occ=2.000000D+00 E=-1.106259D+00 MO Center= -7.5D-01, 2.4D+00, 7.7D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.402372 10 N s 303 0.265555 12 O s 276 0.252067 11 O s 257 0.218198 10 N s 307 0.203596 12 O s 280 0.190204 11 O s 253 0.163073 10 N s 245 -0.144003 10 N s 311 -0.109116 12 O s 299 -0.094708 12 O s Vector 16 Occ=2.000000D+00 E=-1.103338D+00 MO Center= -8.8D-01, -2.7D+00, -7.7D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.403240 2 N s 60 0.266541 3 O s 6 0.253930 1 O s 41 0.213428 2 N s 64 0.199906 3 O s 10 0.194547 1 O s 37 0.155645 2 N s 29 -0.144203 2 N s 14 -0.101831 1 O s 68 -0.099089 3 O s Vector 17 Occ=2.000000D+00 E=-1.002086D+00 MO Center= 2.1D+00, 1.6D+00, 1.2D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 0.502458 8 O s 199 0.422150 8 O s 191 -0.176460 8 O s 168 0.173849 7 C s 190 -0.109653 8 O s 399 0.088606 17 H s 173 -0.086233 7 C px 226 -0.081305 9 C s 174 -0.078518 7 C py 197 -0.077922 8 O py Vector 18 Occ=2.000000D+00 E=-9.275552D-01 MO Center= -8.2D-01, 1.5D+00, 5.3D-03, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 303 -0.289887 12 O s 276 0.274384 11 O s 357 0.266825 14 O s 307 -0.248761 12 O s 280 0.240071 11 O s 361 0.225592 14 O s 250 -0.113908 10 N px 330 0.110746 13 C s 299 0.101587 12 O s 252 -0.098970 10 N pz Vector 19 Occ=2.000000D+00 E=-9.214832D-01 MO Center= -8.8D-01, -2.2D+00, -6.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.339688 1 O s 60 -0.330180 3 O s 10 0.296686 1 O s 64 -0.287823 3 O s 34 0.160335 2 N px 276 0.127091 11 O s 303 -0.121946 12 O s 2 -0.119250 1 O s 56 0.115733 3 O s 280 0.112548 11 O s Vector 20 Occ=2.000000D+00 E=-9.122313D-01 MO Center= -8.8D-01, 7.3D-01, -8.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 357 0.414334 14 O s 361 0.352324 14 O s 276 -0.199906 11 O s 280 -0.174473 11 O s 303 0.165795 12 O s 307 0.146663 12 O s 353 -0.145741 14 O s 330 0.138661 13 C s 60 -0.104534 3 O s 64 -0.091797 3 O s Vector 21 Occ=2.000000D+00 E=-7.693940D-01 MO Center= 5.4D-01, -2.9D-01, 4.4D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.216931 4 C s 114 0.211001 5 C s 95 0.207198 4 C s 222 0.197202 9 C s 141 0.175648 6 C s 149 -0.165813 6 C s 168 0.165487 7 C s 41 -0.163114 2 N s 91 0.150911 4 C s 226 0.146184 9 C s Vector 22 Occ=2.000000D+00 E=-7.179853D-01 MO Center= -1.3D-02, 1.5D-01, 1.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 222 0.265686 9 C s 257 -0.247688 10 N s 87 -0.215832 4 C s 41 0.174157 2 N s 114 -0.152979 5 C s 253 0.143898 10 N s 226 0.141479 9 C s 276 -0.126934 11 O s 280 -0.126964 11 O s 251 -0.124587 10 N py Vector 23 Occ=2.000000D+00 E=-6.786523D-01 MO Center= 6.8D-01, -4.9D-01, 9.2D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.280787 6 C s 87 -0.157897 4 C s 145 0.158578 6 C s 168 0.149931 7 C s 41 0.147924 2 N s 37 -0.136026 2 N s 114 0.131744 5 C s 33 -0.116415 2 N s 60 0.113437 3 O s 64 0.111339 3 O s Vector 24 Occ=2.000000D+00 E=-5.919246D-01 MO Center= 4.4D-01, 4.0D-01, 2.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 0.239026 5 C s 168 -0.208466 7 C s 249 0.197758 10 N s 253 0.190876 10 N s 330 -0.179122 13 C s 118 0.154596 5 C s 280 -0.143000 11 O s 276 -0.139886 11 O s 307 -0.134358 12 O s 303 -0.128333 12 O s Vector 25 Occ=2.000000D+00 E=-5.869937D-01 MO Center= 7.4D-02, -3.9D-01, -1.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.266951 13 C s 168 -0.198927 7 C s 33 -0.193235 2 N s 37 -0.194099 2 N s 334 0.157418 13 C s 10 0.147232 1 O s 172 -0.145553 7 C s 6 0.140507 1 O s 64 0.126215 3 O s 89 0.126432 4 C py Vector 26 Occ=2.000000D+00 E=-5.300192D-01 MO Center= 1.2D+00, -7.3D-02, 3.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.227356 6 C s 145 0.207467 6 C s 95 0.193353 4 C s 149 -0.193202 6 C s 114 -0.181239 5 C s 118 -0.151566 5 C s 196 0.141580 8 O px 33 0.122446 2 N s 170 -0.120607 7 C py 64 -0.116071 3 O s Vector 27 Occ=2.000000D+00 E=-4.701499D-01 MO Center= 6.4D-01, 7.1D-01, 3.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 0.189072 8 O px 222 0.166285 9 C s 226 0.157820 9 C s 249 -0.142959 10 N s 253 -0.142810 10 N s 280 0.134322 11 O s 307 0.132551 12 O s 10 -0.130386 1 O s 200 0.129165 8 O px 169 -0.127095 7 C px Vector 28 Occ=2.000000D+00 E=-4.568173D-01 MO Center= 2.9D-01, 7.1D-01, 4.1D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.201064 12 O s 303 0.170003 12 O s 249 -0.165164 10 N s 280 0.152596 11 O s 253 -0.142882 10 N s 276 0.129073 11 O s 334 0.119529 13 C s 196 -0.118854 8 O px 87 -0.117698 4 C s 91 -0.117468 4 C s Vector 29 Occ=2.000000D+00 E=-4.347600D-01 MO Center= -6.5D-01, -1.4D+00, -4.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.344348 6 C s 95 0.336714 4 C s 64 -0.236382 3 O s 10 -0.213042 1 O s 60 -0.199595 3 O s 6 -0.177148 1 O s 33 0.174138 2 N s 37 0.156637 2 N s 61 0.144505 3 O px 35 -0.130509 2 N py Vector 30 Occ=2.000000D+00 E=-4.143478D-01 MO Center= -3.1D-01, -8.0D-03, -1.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.126521 2 N pz 250 -0.121963 10 N px 340 0.112857 13 C py 10 -0.108940 1 O s 252 0.109472 10 N pz 280 -0.108157 11 O s 35 -0.102913 2 N py 333 0.099308 13 C pz 359 0.095756 14 O py 276 -0.093203 11 O s Vector 31 Occ=2.000000D+00 E=-4.039659D-01 MO Center= 4.0D-02, 7.4D-01, 4.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 0.204077 10 N pz 95 -0.161617 4 C s 307 -0.162265 12 O s 303 -0.132618 12 O s 149 0.130199 6 C s 169 -0.129809 7 C px 248 0.129539 10 N pz 305 -0.123339 12 O py 10 0.118540 1 O s 256 0.114557 10 N pz Vector 32 Occ=2.000000D+00 E=-4.025093D-01 MO Center= -5.8D-01, -1.2D-01, 5.1D-03, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.214421 2 N pz 251 0.160966 10 N py 252 -0.147444 10 N pz 32 0.135819 2 N pz 40 0.130699 2 N pz 63 0.114443 3 O pz 306 -0.114965 12 O pz 9 0.106465 1 O pz 247 0.102358 10 N py 256 -0.100613 10 N pz Vector 33 Occ=2.000000D+00 E=-3.939122D-01 MO Center= -3.3D-01, -1.6D-01, -8.2D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.181068 11 O s 250 0.165910 10 N px 95 0.145615 4 C s 149 -0.143596 6 C s 276 0.138815 11 O s 87 0.134290 4 C s 34 -0.116317 2 N px 380 -0.113445 15 H s 64 -0.111327 3 O s 332 -0.110148 13 C py Vector 34 Occ=2.000000D+00 E=-3.834086D-01 MO Center= -6.9D-01, -3.4D-01, -2.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.258952 6 C s 95 0.252806 4 C s 10 -0.189972 1 O s 280 0.172053 11 O s 307 -0.163122 12 O s 64 0.153241 3 O s 6 -0.143631 1 O s 231 0.134216 9 C px 8 0.132344 1 O py 61 -0.126740 3 O px Vector 35 Occ=2.000000D+00 E=-3.777254D-01 MO Center= -7.6D-01, 3.8D-01, -3.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.183167 12 O s 36 0.163942 2 N pz 359 -0.136444 14 O py 358 0.130444 14 O px 361 0.130182 14 O s 306 0.129233 12 O pz 251 -0.126109 10 N py 303 0.126475 12 O s 420 -0.123089 19 H s 333 -0.116686 13 C pz Vector 36 Occ=2.000000D+00 E=-3.659236D-01 MO Center= 3.1D-01, -1.2D+00, -1.4D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.200411 3 O s 149 0.195260 6 C s 95 -0.189413 4 C s 34 0.168554 2 N px 61 -0.167267 3 O px 199 0.156017 8 O s 116 0.146743 5 C py 60 0.137341 3 O s 197 0.137271 8 O py 380 -0.133922 15 H s Vector 37 Occ=2.000000D+00 E=-3.392464D-01 MO Center= 8.8D-01, -2.4D-03, 5.4D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 142 0.204393 6 C px 390 0.183211 16 H s 331 0.177095 13 C px 138 0.141366 6 C px 389 0.125939 16 H s 327 0.116407 13 C px 146 0.103501 6 C px 41 0.098356 2 N s 170 0.098376 7 C py 410 -0.097877 18 H s Vector 38 Occ=2.000000D+00 E=-3.249402D-01 MO Center= 1.0D+00, 6.5D-01, 4.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.196195 8 O pz 202 0.169481 8 O pz 95 -0.142393 4 C s 149 0.141737 6 C s 171 0.134317 7 C pz 194 0.130622 8 O pz 332 -0.122302 13 C py 197 -0.116546 8 O py 231 -0.099684 9 C px 116 -0.096618 5 C py Vector 39 Occ=2.000000D+00 E=-3.135500D-01 MO Center= 8.7D-01, 7.2D-01, 4.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.307040 4 C s 149 -0.305852 6 C s 198 -0.217046 8 O pz 202 -0.189501 8 O pz 332 -0.145910 13 C py 194 -0.144905 8 O pz 171 -0.134537 7 C pz 233 0.128760 9 C pz 196 0.123272 8 O px 231 0.102514 9 C px Vector 40 Occ=2.000000D+00 E=-2.937092D-01 MO Center= 1.3D+00, 2.6D-01, 3.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 197 0.234669 8 O py 201 0.181698 8 O py 193 0.158751 8 O py 199 0.156882 8 O s 115 -0.149843 5 C px 88 0.115893 4 C px 143 0.114904 6 C py 142 0.105604 6 C px 111 -0.104810 5 C px 390 0.104784 16 H s Vector 41 Occ=2.000000D+00 E=-2.683411D-01 MO Center= 8.7D-01, 1.9D-01, -7.6D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.205995 6 C s 95 0.204534 4 C s 360 0.175739 14 O pz 197 -0.159118 8 O py 364 0.147618 14 O pz 170 0.138663 7 C py 199 -0.139320 8 O s 116 0.133085 5 C py 361 -0.132501 14 O s 201 -0.128172 8 O py Vector 42 Occ=2.000000D+00 E=-2.398815D-01 MO Center= -2.2D-01, -3.2D-03, -6.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.215700 4 C s 361 -0.210953 14 O s 149 -0.199111 6 C s 359 0.163184 14 O py 360 0.152452 14 O pz 357 -0.139329 14 O s 363 0.133674 14 O py 364 0.131513 14 O pz 420 0.127998 19 H s 355 0.112379 14 O py Vector 43 Occ=2.000000D+00 E=-2.151963D-01 MO Center= 1.0D+00, -5.0D-01, 5.9D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.211495 5 C pz 144 0.174588 6 C pz 198 -0.161837 8 O pz 121 0.153912 5 C pz 202 -0.148880 8 O pz 113 0.132429 5 C pz 148 0.132129 6 C pz 90 0.121758 4 C pz 360 0.111465 14 O pz 140 0.110288 6 C pz Vector 44 Occ=2.000000D+00 E=-1.845553D-01 MO Center= -8.7D-01, 1.8D+00, 3.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 0.375934 10 N s 278 0.259042 11 O py 282 0.244681 11 O py 274 0.177956 11 O py 305 0.168581 12 O py 284 -0.156397 11 O s 304 -0.152779 12 O px 232 -0.150375 9 C py 308 -0.148329 12 O px 309 0.144731 12 O py Vector 45 Occ=2.000000D+00 E=-1.815135D-01 MO Center= -9.0D-01, -2.0D+00, -6.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.318998 2 N s 62 -0.224222 3 O py 66 -0.213748 3 O py 7 -0.167044 1 O px 8 -0.167666 1 O py 11 -0.166806 1 O px 58 -0.154090 3 O py 12 -0.140812 1 O py 9 -0.130781 1 O pz 13 -0.120802 1 O pz Vector 46 Occ=2.000000D+00 E=-1.771259D-01 MO Center= -9.4D-01, 1.3D+00, 3.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.287327 4 C s 149 -0.273854 6 C s 279 -0.214134 11 O pz 306 0.206345 12 O pz 283 -0.199141 11 O pz 310 0.183246 12 O pz 9 -0.152207 1 O pz 275 -0.144189 11 O pz 13 -0.139329 1 O pz 302 0.138672 12 O pz Vector 47 Occ=2.000000D+00 E=-1.761264D-01 MO Center= -9.8D-01, -1.6D+00, -5.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.254423 3 O pz 67 0.231488 3 O pz 9 -0.228833 1 O pz 13 -0.209711 1 O pz 59 0.171343 3 O pz 5 -0.153629 1 O pz 279 0.143430 11 O pz 257 0.142309 10 N s 283 0.135898 11 O pz 41 -0.127045 2 N s Vector 48 Occ=2.000000D+00 E=-1.628314D-01 MO Center= -8.8D-01, -1.4D-01, -9.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 0.239777 14 O px 362 0.222655 14 O px 359 0.188881 14 O py 363 0.182815 14 O py 354 0.162111 14 O px 62 0.151872 3 O py 66 0.136050 3 O py 355 0.127520 14 O py 63 -0.110755 3 O pz 58 0.102372 3 O py Vector 49 Occ=2.000000D+00 E=-1.568820D-01 MO Center= -7.9D-01, 1.5D+00, 5.3D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 0.273952 12 O px 308 0.248531 12 O px 278 0.215737 11 O py 282 0.210780 11 O py 300 0.186854 12 O px 62 -0.165794 3 O py 66 -0.156217 3 O py 274 0.145735 11 O py 309 -0.135907 12 O py 305 -0.128405 12 O py Vector 50 Occ=2.000000D+00 E=-1.519274D-01 MO Center= -7.7D-01, -1.5D+00, -5.1D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.308457 6 C s 95 0.290126 4 C s 7 -0.261012 1 O px 62 0.243819 3 O py 11 -0.241663 1 O px 66 0.231706 3 O py 3 -0.178354 1 O px 58 0.165602 3 O py 304 0.142396 12 O px 308 0.133093 12 O px Vector 51 Occ=2.000000D+00 E=-1.368189D-01 MO Center= 4.6D-01, 3.7D-01, 2.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 0.205538 9 C pz 198 -0.159969 8 O pz 202 -0.154986 8 O pz 171 0.152465 7 C pz 90 -0.149169 4 C pz 229 0.140060 9 C pz 175 0.133706 7 C pz 221 0.129443 9 C pz 94 -0.119378 4 C pz 117 -0.119717 5 C pz Vector 52 Occ=2.000000D+00 E=-7.859107D-02 MO Center= 3.8D-01, -3.2D-01, 4.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 148 -0.211938 6 C pz 94 0.205686 4 C pz 90 0.201970 4 C pz 144 -0.202342 6 C pz 225 0.162950 9 C pz 229 0.153897 9 C pz 95 0.129768 4 C s 140 -0.129436 6 C pz 152 -0.129060 6 C pz 86 0.128014 4 C pz Vector 53 Occ=0.000000D+00 E= 4.654410D-02 MO Center= 4.2D-02, -1.7D-01, 1.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.262629 5 C pz 175 -0.209078 7 C pz 40 -0.201587 2 N pz 121 0.198684 5 C pz 341 0.183873 13 C pz 36 -0.180129 2 N pz 98 -0.172803 4 C pz 117 0.170056 5 C pz 171 -0.170117 7 C pz 260 0.169009 10 N pz Vector 54 Occ=0.000000D+00 E= 8.070842D-02 MO Center= 4.3D+00, 4.4D-01, 1.3D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 3.959360 16 H s 150 -3.409688 6 C px 95 -3.033998 4 C s 231 -1.634946 9 C px 402 1.307408 17 H s 149 1.155449 6 C s 96 -1.084225 4 C px 176 -0.963299 7 C s 230 -0.926547 9 C s 257 -0.928877 10 N s Vector 55 Occ=0.000000D+00 E= 9.073271D-02 MO Center= -2.7D-01, -1.2D-01, -9.9D-03, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.291058 6 C s 95 -1.052924 4 C s 340 -0.738570 13 C py 422 0.475200 19 H s 412 -0.467458 18 H s 152 0.439430 6 C pz 233 -0.441244 9 C pz 177 -0.422924 7 C px 392 -0.419788 16 H s 178 0.304159 7 C py Vector 56 Occ=0.000000D+00 E= 1.100943D-01 MO Center= 3.6D+00, -1.4D+00, 6.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 4.010164 15 H s 392 3.545936 16 H s 124 3.093344 5 C py 402 -2.493698 17 H s 150 -2.437611 6 C px 149 -2.404032 6 C s 177 2.278512 7 C px 122 -1.614252 5 C s 340 1.514128 13 C py 178 1.321991 7 C py Vector 57 Occ=0.000000D+00 E= 1.258863D-01 MO Center= -1.6D+00, 6.8D-01, -6.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 3.969730 18 H s 95 -3.461873 4 C s 392 -2.971941 16 H s 339 2.933789 13 C px 149 2.538180 6 C s 422 2.061148 19 H s 340 -2.044484 13 C py 150 1.974524 6 C px 338 -1.972676 13 C s 382 1.503205 15 H s Vector 58 Occ=0.000000D+00 E= 1.386482D-01 MO Center= 1.3D+00, -4.2D-01, -2.2D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 6.438090 16 H s 382 -5.653043 15 H s 124 -4.159724 5 C py 150 -3.898552 6 C px 149 -3.069863 6 C s 123 2.380975 5 C px 422 2.191509 19 H s 402 -1.943371 17 H s 340 -1.922133 13 C py 412 -1.816271 18 H s Vector 59 Occ=0.000000D+00 E= 1.452688D-01 MO Center= 3.4D-01, -7.8D-01, 6.4D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 5.468264 15 H s 412 -5.079075 18 H s 392 -4.757550 16 H s 339 -3.935072 13 C px 124 3.633255 5 C py 150 3.222027 6 C px 341 2.123102 13 C pz 123 -2.099337 5 C px 402 2.031274 17 H s 177 -2.014962 7 C px Vector 60 Occ=0.000000D+00 E= 1.671415D-01 MO Center= 7.7D-02, 5.7D-01, 6.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.028468 10 N s 231 5.884958 9 C px 150 5.036166 6 C px 392 -4.015010 16 H s 412 3.484390 18 H s 149 -3.330900 6 C s 177 -3.115954 7 C px 338 -3.128786 13 C s 41 2.930260 2 N s 402 2.715032 17 H s Vector 61 Occ=0.000000D+00 E= 1.711755D-01 MO Center= 8.3D-01, -4.3D-01, -4.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.138987 2 N s 97 2.298130 4 C py 95 -1.626410 4 C s 98 -1.485254 4 C pz 177 -1.379749 7 C px 125 1.304636 5 C pz 96 1.295464 4 C px 382 1.217343 15 H s 341 1.183875 13 C pz 402 1.153384 17 H s Vector 62 Occ=0.000000D+00 E= 1.750720D-01 MO Center= 1.0D+00, -1.4D-01, -5.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.138381 2 N s 97 2.954430 4 C py 340 -2.873152 13 C py 232 2.748734 9 C py 95 -1.946044 4 C s 422 1.451226 19 H s 14 -1.422211 1 O s 42 1.416232 2 N px 177 -1.391741 7 C px 341 1.316154 13 C pz Vector 63 Occ=0.000000D+00 E= 1.800041D-01 MO Center= 6.5D-01, 1.5D-01, 4.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.043040 6 C s 232 -5.058126 9 C py 95 -4.781182 4 C s 41 -3.937620 2 N s 97 -3.937711 4 C py 257 2.670160 10 N s 233 -2.545889 9 C pz 178 2.482981 7 C py 231 -2.034528 9 C px 338 1.925690 13 C s Vector 64 Occ=0.000000D+00 E= 1.839258D-01 MO Center= 3.1D+00, 5.1D-02, 7.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.075332 4 C s 149 -17.957786 6 C s 150 10.860191 6 C px 392 -8.112588 16 H s 231 8.008371 9 C px 97 7.930496 4 C py 96 5.747797 4 C px 177 5.209866 7 C px 41 5.094707 2 N s 340 4.806333 13 C py Vector 65 Occ=0.000000D+00 E= 2.003016D-01 MO Center= 1.1D+00, -9.0D-01, -7.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 2.077803 6 C px 392 -1.949369 16 H s 177 -1.702042 7 C px 125 -1.627277 5 C pz 149 1.616803 6 C s 341 1.455461 13 C pz 41 -1.437472 2 N s 152 1.294561 6 C pz 230 1.087312 9 C s 412 -1.070838 18 H s Vector 66 Occ=0.000000D+00 E= 2.062983D-01 MO Center= 6.3D-01, -1.5D-01, 1.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.776505 4 C s 232 5.795629 9 C py 257 -5.377111 10 N s 149 -4.804591 6 C s 178 -3.756417 7 C py 341 2.410552 13 C pz 179 -2.369823 7 C pz 412 -2.152864 18 H s 203 1.673314 8 O s 14 -1.657661 1 O s Vector 67 Occ=0.000000D+00 E= 2.107061D-01 MO Center= 2.1D+00, -1.1D+00, 2.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.610328 6 C s 392 -6.096907 16 H s 150 6.053606 6 C px 177 -5.123545 7 C px 382 -4.987749 15 H s 124 -4.298887 5 C py 340 -3.828779 13 C py 122 2.584417 5 C s 230 2.334091 9 C s 338 2.340132 13 C s Vector 68 Occ=0.000000D+00 E= 2.132419D-01 MO Center= 8.4D-01, 1.2D+00, 4.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.705195 6 C s 95 -4.832008 4 C s 231 -3.241138 9 C px 177 -3.100749 7 C px 179 2.927706 7 C pz 233 -2.523006 9 C pz 311 -2.168242 12 O s 338 2.141447 13 C s 259 1.863798 10 N py 123 -1.695030 5 C px Vector 69 Occ=0.000000D+00 E= 2.181035D-01 MO Center= 7.2D-01, -1.0D-01, 4.5D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.027200 4 C s 149 -17.904048 6 C s 178 -9.941094 7 C py 340 6.099880 13 C py 41 -5.858363 2 N s 257 -5.813016 10 N s 232 4.773721 9 C py 230 4.641054 9 C s 123 4.190858 5 C px 233 4.204620 9 C pz Vector 70 Occ=0.000000D+00 E= 2.320294D-01 MO Center= -1.1D+00, 5.1D-01, -1.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.121738 4 C s 339 -7.377543 13 C px 340 6.171081 13 C py 149 -5.135027 6 C s 412 -4.883199 18 H s 233 -3.908007 9 C pz 341 3.267436 13 C pz 231 2.621649 9 C px 422 -2.161014 19 H s 338 2.030535 13 C s Vector 71 Occ=0.000000D+00 E= 2.327661D-01 MO Center= 7.1D-01, -4.7D-01, -1.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -6.322130 6 C s 95 6.217840 4 C s 178 -4.498104 7 C py 179 -4.429429 7 C pz 233 4.177663 9 C pz 232 4.125678 9 C py 257 -4.033389 10 N s 123 2.837533 5 C px 97 2.814304 4 C py 41 -2.381619 2 N s Vector 72 Occ=0.000000D+00 E= 2.421079D-01 MO Center= -4.9D-01, 4.2D-01, -7.5D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 -7.199218 13 C px 412 -7.074952 18 H s 257 6.545182 10 N s 232 -4.088892 9 C py 233 3.744828 9 C pz 179 -3.188720 7 C pz 149 2.479659 6 C s 284 -2.352471 11 O s 178 2.235523 7 C py 392 1.821731 16 H s Vector 73 Occ=0.000000D+00 E= 2.433845D-01 MO Center= -2.8D-01, -6.7D-02, 1.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 12.376206 10 N s 232 -9.507941 9 C py 97 -7.765531 4 C py 95 -6.217227 4 C s 41 -5.949731 2 N s 178 5.698957 7 C py 123 -5.512798 5 C px 149 5.449198 6 C s 124 5.247651 5 C py 151 -4.461314 6 C py Vector 74 Occ=0.000000D+00 E= 2.494768D-01 MO Center= 1.4D+00, -7.8D-01, 1.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -39.293096 6 C s 95 37.987516 4 C s 177 13.254151 7 C px 178 -10.697269 7 C py 123 10.228522 5 C px 231 10.160246 9 C px 340 8.709609 13 C py 41 -6.249100 2 N s 257 5.621513 10 N s 341 5.515112 13 C pz Vector 75 Occ=0.000000D+00 E= 2.527385D-01 MO Center= 8.9D-01, -7.8D-01, 1.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -9.808209 4 C s 41 9.198162 2 N s 124 -9.039810 5 C py 149 6.875612 6 C s 382 -6.861491 15 H s 340 -6.660221 13 C py 151 5.534443 6 C py 150 -4.864208 6 C px 392 3.999651 16 H s 97 3.757176 4 C py Vector 76 Occ=0.000000D+00 E= 2.586279D-01 MO Center= -7.4D-02, -5.0D-02, 1.8D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -18.968739 6 C s 95 18.538189 4 C s 340 6.868528 13 C py 231 6.488558 9 C px 311 5.042885 12 O s 341 4.817612 13 C pz 177 4.609041 7 C px 233 4.380565 9 C pz 98 -4.057949 4 C pz 257 -3.887389 10 N s Vector 77 Occ=0.000000D+00 E= 2.665207D-01 MO Center= 3.7D-01, -5.9D-01, -2.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.470719 4 C s 149 -13.138455 6 C s 232 10.901898 9 C py 231 10.025033 9 C px 150 9.207518 6 C px 178 -8.795021 7 C py 392 -7.556989 16 H s 233 6.832661 9 C pz 382 6.337424 15 H s 339 -5.775517 13 C px Vector 78 Occ=0.000000D+00 E= 2.683692D-01 MO Center= -5.8D-01, -4.0D-01, -3.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -20.574185 6 C s 95 19.752358 4 C s 340 9.375211 13 C py 233 8.047485 9 C pz 341 -7.533971 13 C pz 98 6.820374 4 C pz 177 6.828205 7 C px 124 5.008435 5 C py 41 4.968558 2 N s 178 -4.940349 7 C py Vector 79 Occ=0.000000D+00 E= 2.703807D-01 MO Center= 1.6D+00, -1.0D+00, -3.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.884646 4 C s 149 -10.765273 6 C s 125 7.564849 5 C pz 98 -6.858553 4 C pz 341 5.658169 13 C pz 152 -5.452687 6 C pz 178 -5.434598 7 C py 232 5.421208 9 C py 179 5.297744 7 C pz 150 4.673641 6 C px Vector 80 Occ=0.000000D+00 E= 2.818966D-01 MO Center= 5.8D-01, -1.5D-01, 3.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -11.081846 6 C s 95 10.914108 4 C s 177 10.725549 7 C px 123 6.579213 5 C px 150 -6.521289 6 C px 96 -5.888838 4 C px 124 4.542055 5 C py 258 4.080747 10 N px 178 -3.446255 7 C py 42 3.410756 2 N px Vector 81 Occ=0.000000D+00 E= 2.889768D-01 MO Center= 1.1D+00, -2.8D-02, 5.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.742674 6 C s 95 -7.016462 4 C s 177 -6.933199 7 C px 392 -6.591098 16 H s 41 6.366798 2 N s 150 6.349610 6 C px 14 -3.902089 1 O s 284 3.588230 11 O s 203 3.307443 8 O s 311 -3.296809 12 O s Vector 82 Occ=0.000000D+00 E= 3.020241D-01 MO Center= -1.1D+00, -1.8D-01, -3.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.621082 4 C s 149 -14.665279 6 C s 340 14.146574 13 C py 257 -10.060128 10 N s 42 -9.935464 2 N px 68 -8.770520 3 O s 284 8.168932 11 O s 96 6.506853 4 C px 341 6.539106 13 C pz 258 6.423158 10 N px Vector 83 Occ=0.000000D+00 E= 3.059254D-01 MO Center= -4.2D-01, -5.7D-02, 2.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -74.364149 6 C s 95 72.991676 4 C s 178 -24.995646 7 C py 231 23.511320 9 C px 177 17.853894 7 C px 232 16.992702 9 C py 340 15.049391 13 C py 123 14.071144 5 C px 233 12.435101 9 C pz 230 9.478690 9 C s Vector 84 Occ=0.000000D+00 E= 3.174317D-01 MO Center= 6.1D-01, 2.9D-01, 2.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.413110 10 N s 232 -8.203452 9 C py 311 -5.743396 12 O s 233 -3.685454 9 C pz 124 -3.560047 5 C py 150 3.245841 6 C px 341 3.064188 13 C pz 259 2.998882 10 N py 392 -2.673530 16 H s 260 2.621023 10 N pz Vector 85 Occ=0.000000D+00 E= 3.226537D-01 MO Center= 2.4D-01, -1.6D-01, -3.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 23.068854 6 C s 95 -17.456288 4 C s 231 -12.822364 9 C px 41 -11.698589 2 N s 97 -9.621839 4 C py 257 -8.637841 10 N s 96 -6.811023 4 C px 150 -5.445659 6 C px 340 -4.102470 13 C py 338 3.988670 13 C s Vector 86 Occ=0.000000D+00 E= 3.280967D-01 MO Center= 2.4D-01, -8.6D-01, 5.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 12.445752 2 N s 97 12.398146 4 C py 232 9.131928 9 C py 340 -7.405519 13 C py 257 -7.320702 10 N s 14 -6.302493 1 O s 43 -5.131547 2 N py 124 -5.074182 5 C py 231 -3.992765 9 C px 177 3.476513 7 C px Vector 87 Occ=0.000000D+00 E= 3.297427D-01 MO Center= -5.2D-02, -3.6D-01, 3.9D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 17.194346 4 C s 149 -12.444598 6 C s 41 -8.590914 2 N s 257 -6.953843 10 N s 150 5.984949 6 C px 340 5.911734 13 C py 178 -5.166118 7 C py 231 5.031338 9 C px 232 4.815853 9 C py 392 -4.259871 16 H s Vector 88 Occ=0.000000D+00 E= 3.403354D-01 MO Center= 8.4D-02, 1.9D-01, -2.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -13.326164 10 N s 97 13.258771 4 C py 232 12.634949 9 C py 41 12.466161 2 N s 149 -10.946215 6 C s 95 10.513615 4 C s 311 6.212761 12 O s 233 5.913225 9 C pz 96 4.980305 4 C px 340 -4.930908 13 C py Vector 89 Occ=0.000000D+00 E= 3.492008D-01 MO Center= -1.9D-01, -5.8D-01, -6.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 6.340458 6 C px 231 5.344400 9 C px 124 -4.220296 5 C py 257 3.426379 10 N s 392 -3.441417 16 H s 258 -3.394843 10 N px 177 -3.212575 7 C px 149 -3.167982 6 C s 284 -3.082503 11 O s 95 2.953465 4 C s Vector 90 Occ=0.000000D+00 E= 3.547175D-01 MO Center= -3.2D-01, -7.3D-02, -5.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.716363 10 N s 340 -4.655186 13 C py 95 -3.440181 4 C s 41 -3.178407 2 N s 149 2.977404 6 C s 98 -1.956764 4 C pz 232 -1.604329 9 C py 150 1.561224 6 C px 43 -1.455622 2 N py 124 -1.406717 5 C py Vector 91 Occ=0.000000D+00 E= 3.620875D-01 MO Center= 1.5D-01, 1.2D-01, -4.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 25.774620 4 C s 149 -23.166676 6 C s 150 10.766675 6 C px 340 10.717041 13 C py 97 7.941637 4 C py 96 7.571698 4 C px 231 7.561738 9 C px 42 -7.049966 2 N px 68 -5.890513 3 O s 41 5.603204 2 N s Vector 92 Occ=0.000000D+00 E= 3.656055D-01 MO Center= -4.9D-01, 5.2D-02, -3.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 8.719546 9 C py 41 8.422879 2 N s 149 -7.357753 6 C s 95 7.181801 4 C s 98 6.718385 4 C pz 97 6.152097 4 C py 178 -5.363923 7 C py 259 -4.327896 10 N py 257 -4.191149 10 N s 150 3.234674 6 C px Vector 93 Occ=0.000000D+00 E= 3.728443D-01 MO Center= 8.1D-02, 8.3D-01, 5.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 14.567069 10 N s 232 -6.826341 9 C py 41 5.722310 2 N s 284 -5.549984 11 O s 231 5.252974 9 C px 178 4.665825 7 C py 179 3.854411 7 C pz 258 -3.537785 10 N px 233 -3.480404 9 C pz 230 -3.098862 9 C s Vector 94 Occ=0.000000D+00 E= 3.798813D-01 MO Center= 1.1D-01, 2.2D-01, -1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 26.259034 6 C s 95 -22.504303 4 C s 177 -12.559309 7 C px 340 -10.786570 13 C py 178 7.871816 7 C py 257 -7.477215 10 N s 123 -6.279990 5 C px 258 -4.907268 10 N px 311 4.618454 12 O s 231 -4.357335 9 C px Vector 95 Occ=0.000000D+00 E= 3.844987D-01 MO Center= 2.5D-01, 8.4D-01, 2.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.943996 4 C s 149 -10.367552 6 C s 340 5.802332 13 C py 177 4.557464 7 C px 41 -3.619788 2 N s 311 -3.167929 12 O s 150 3.060432 6 C px 260 2.758232 10 N pz 172 2.200164 7 C s 231 2.110092 9 C px Vector 96 Occ=0.000000D+00 E= 3.900038D-01 MO Center= 1.8D-01, 6.8D-01, 1.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.935215 4 C s 340 8.617971 13 C py 149 -6.676040 6 C s 177 5.552105 7 C px 232 -4.585707 9 C py 341 -3.790886 13 C pz 150 3.388884 6 C px 233 3.139850 9 C pz 339 2.869985 13 C px 392 -2.761209 16 H s Vector 97 Occ=0.000000D+00 E= 3.935304D-01 MO Center= 4.4D-01, -5.8D-02, 3.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.094787 4 C s 149 -6.615476 6 C s 340 5.971576 13 C py 41 4.110879 2 N s 124 4.075665 5 C py 178 -3.932796 7 C py 179 -3.205835 7 C pz 382 3.199213 15 H s 258 3.027369 10 N px 150 2.917177 6 C px Vector 98 Occ=0.000000D+00 E= 3.985475D-01 MO Center= 5.5D-01, -5.3D-01, 3.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.829051 6 C s 124 5.978921 5 C py 150 5.435671 6 C px 382 5.292853 15 H s 123 -5.006315 5 C px 392 -4.237087 16 H s 177 -3.899460 7 C px 95 -3.837220 4 C s 179 3.126716 7 C pz 381 2.863048 15 H s Vector 99 Occ=0.000000D+00 E= 4.046769D-01 MO Center= 2.5D-01, 2.0D-01, 3.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -15.357187 6 C s 95 14.117383 4 C s 257 10.796386 10 N s 177 6.981114 7 C px 97 6.788221 4 C py 98 5.196440 4 C pz 150 5.139209 6 C px 231 4.807922 9 C px 233 4.763633 9 C pz 43 -3.583097 2 N py Vector 100 Occ=0.000000D+00 E= 4.101012D-01 MO Center= 1.5D-01, -3.7D-01, 9.0D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.796273 4 C s 340 12.576507 13 C py 149 -11.891896 6 C s 124 7.047788 5 C py 177 6.962030 7 C px 151 -6.828417 6 C py 41 -6.158563 2 N s 232 -5.707851 9 C py 150 5.048542 6 C px 97 -4.656470 4 C py Vector 101 Occ=0.000000D+00 E= 4.147305D-01 MO Center= 2.9D-02, 6.9D-01, 1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.878124 6 C s 95 -7.051354 4 C s 339 5.965391 13 C px 150 4.391112 6 C px 260 3.555976 10 N pz 412 3.393467 18 H s 340 -3.225640 13 C py 311 -3.192263 12 O s 392 -3.158361 16 H s 177 -2.750706 7 C px Vector 102 Occ=0.000000D+00 E= 4.185047D-01 MO Center= 4.9D-02, -8.1D-01, -1.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 11.314532 6 C px 231 11.129362 9 C px 149 -9.668754 6 C s 95 8.143832 4 C s 392 -6.620832 16 H s 257 6.496383 10 N s 124 5.496226 5 C py 338 -5.505841 13 C s 382 4.496793 15 H s 96 4.288146 4 C px Vector 103 Occ=0.000000D+00 E= 4.264979D-01 MO Center= -5.5D-02, -2.4D-02, 1.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 55.591484 4 C s 149 -51.047829 6 C s 178 -19.475655 7 C py 232 19.042748 9 C py 41 -17.971632 2 N s 177 14.234703 7 C px 231 13.267379 9 C px 230 9.217212 9 C s 97 8.701120 4 C py 341 7.365428 13 C pz Vector 104 Occ=0.000000D+00 E= 4.320191D-01 MO Center= -8.4D-02, -5.0D-01, -3.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 11.259506 2 N px 123 8.823041 5 C px 68 7.982709 3 O s 96 -7.719141 4 C px 149 -7.610495 6 C s 43 -7.159085 2 N py 95 6.979913 4 C s 14 -6.752773 1 O s 178 -6.491094 7 C py 232 6.178702 9 C py Vector 105 Occ=0.000000D+00 E= 4.336945D-01 MO Center= -1.8D-01, 1.0D+00, 3.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 31.727843 4 C s 149 -30.393518 6 C s 231 15.834183 9 C px 178 -10.339406 7 C py 258 -10.320585 10 N px 233 10.172284 9 C pz 150 9.392091 6 C px 232 8.019015 9 C py 260 -7.836654 10 N pz 311 7.584547 12 O s Vector 106 Occ=0.000000D+00 E= 4.408956D-01 MO Center= 2.1D-01, -7.5D-01, -1.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 34.332757 6 C s 95 -31.165070 4 C s 177 -14.099599 7 C px 123 -11.085701 5 C px 178 10.346380 7 C py 340 -8.213001 13 C py 233 -8.103942 9 C pz 150 7.404241 6 C px 231 -6.800125 9 C px 392 -6.161067 16 H s Vector 107 Occ=0.000000D+00 E= 4.451832D-01 MO Center= 1.9D-02, -5.4D-01, -3.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 7.179080 4 C pz 203 -6.544908 8 O s 177 6.163094 7 C px 44 -5.608463 2 N pz 150 -5.463480 6 C px 149 -4.286982 6 C s 259 -4.210847 10 N py 340 3.944065 13 C py 341 -3.916959 13 C pz 392 3.731332 16 H s Vector 108 Occ=0.000000D+00 E= 4.473142D-01 MO Center= 8.1D-02, -3.0D-01, 7.2D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.694144 4 C s 149 -6.443233 6 C s 177 4.925316 7 C px 232 4.294359 9 C py 124 3.742356 5 C py 382 3.518936 15 H s 179 3.381422 7 C pz 259 -3.247415 10 N py 341 2.731562 13 C pz 203 -2.677594 8 O s Vector 109 Occ=0.000000D+00 E= 4.556290D-01 MO Center= -3.2D-01, 2.7D-01, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.397029 6 C s 95 -9.557648 4 C s 340 6.831428 13 C py 232 -6.739059 9 C py 233 -6.665378 9 C pz 97 -6.535312 4 C py 257 -5.025459 10 N s 178 4.435605 7 C py 231 -4.452015 9 C px 177 -4.051412 7 C px Vector 110 Occ=0.000000D+00 E= 4.583505D-01 MO Center= 2.8D-01, -1.1D-01, 4.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 18.378555 6 C s 95 -14.225573 4 C s 124 -9.575149 5 C py 203 -8.730100 8 O s 233 -7.984955 9 C pz 340 -7.785112 13 C py 177 -6.626645 7 C px 178 6.103656 7 C py 382 -5.546287 15 H s 338 5.086986 13 C s Vector 111 Occ=0.000000D+00 E= 4.676739D-01 MO Center= -4.7D-01, 4.8D-01, -4.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 -8.995739 13 C px 231 8.195886 9 C px 179 -5.834023 7 C pz 177 -4.430903 7 C px 43 4.407226 2 N py 68 -4.126062 3 O s 95 4.130525 4 C s 259 4.112620 10 N py 340 4.059714 13 C py 233 4.030752 9 C pz Vector 112 Occ=0.000000D+00 E= 4.739601D-01 MO Center= -1.2D-01, -3.0D-02, 1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.424935 4 C s 149 -11.198301 6 C s 258 -7.127907 10 N px 150 6.671749 6 C px 42 -6.535898 2 N px 96 6.101342 4 C px 231 6.131060 9 C px 151 -5.542319 6 C py 284 -5.446319 11 O s 123 -5.302574 5 C px Vector 113 Occ=0.000000D+00 E= 4.796023D-01 MO Center= -3.4D-01, 4.2D-01, 3.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.200658 4 C s 232 -9.017562 9 C py 149 -8.041281 6 C s 259 8.052774 10 N py 340 7.362111 13 C py 177 5.496337 7 C px 311 -4.125594 12 O s 338 3.940356 13 C s 43 -3.857944 2 N py 341 3.620090 13 C pz Vector 114 Occ=0.000000D+00 E= 4.844872D-01 MO Center= -7.2D-01, -2.1D-02, -3.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -58.277457 6 C s 95 56.275580 4 C s 231 26.399102 9 C px 340 17.222797 13 C py 178 -16.982954 7 C py 150 11.486716 6 C px 232 10.392284 9 C py 177 9.938655 7 C px 338 -8.594622 13 C s 233 7.829197 9 C pz Vector 115 Occ=0.000000D+00 E= 4.862871D-01 MO Center= 5.4D-01, 1.3D+00, 5.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 178 10.513870 7 C py 95 -9.048140 4 C s 149 7.540497 6 C s 203 -6.985471 8 O s 232 -6.543199 9 C py 123 -4.543715 5 C px 124 4.395863 5 C py 230 -3.901707 9 C s 257 3.701125 10 N s 382 3.204439 15 H s Vector 116 Occ=0.000000D+00 E= 4.951779D-01 MO Center= -1.5D-01, -1.7D-01, -3.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 9.948982 6 C s 95 -7.472639 4 C s 203 6.550120 8 O s 42 -4.491637 2 N px 177 -4.278274 7 C px 124 -4.243944 5 C py 340 -3.902549 13 C py 341 -3.908401 13 C pz 401 -3.852037 17 H s 98 3.634196 4 C pz Vector 117 Occ=0.000000D+00 E= 5.070254D-01 MO Center= -2.6D-01, -4.6D-01, -5.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.936402 2 N py 340 6.864551 13 C py 14 6.453265 1 O s 421 -5.316436 19 H s 97 -4.764958 4 C py 95 4.615042 4 C s 260 4.567931 10 N pz 41 -4.238224 2 N s 232 -3.705316 9 C py 149 -3.544085 6 C s Vector 118 Occ=0.000000D+00 E= 5.113395D-01 MO Center= -4.1D-01, -6.0D-01, -6.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 28.487441 4 C s 149 -28.144469 6 C s 177 11.561411 7 C px 232 11.043354 9 C py 97 10.581704 4 C py 43 -7.854313 2 N py 178 -7.440984 7 C py 233 6.555010 9 C pz 14 -5.309072 1 O s 123 5.220734 5 C px Vector 119 Occ=0.000000D+00 E= 5.182209D-01 MO Center= 1.7D-01, 2.1D-02, -4.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 9.412686 13 C py 97 -6.869030 4 C py 203 -6.461655 8 O s 96 -5.750399 4 C px 41 -5.650928 2 N s 68 5.572801 3 O s 42 5.451422 2 N px 124 5.116261 5 C py 177 4.940800 7 C px 95 4.860754 4 C s Vector 120 Occ=0.000000D+00 E= 5.343974D-01 MO Center= 2.8D-01, 1.3D+00, 6.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 28.036113 4 C s 149 -23.587454 6 C s 257 -17.833165 10 N s 232 16.020202 9 C py 178 -11.143617 7 C py 259 -9.100162 10 N py 311 8.533634 12 O s 233 8.349021 9 C pz 150 6.525078 6 C px 230 6.316511 9 C s Vector 121 Occ=0.000000D+00 E= 5.430321D-01 MO Center= 8.5D-02, 2.0D-02, 1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 19.559966 4 C s 149 -19.119813 6 C s 257 -10.462665 10 N s 340 8.689634 13 C py 41 8.312600 2 N s 178 -6.310686 7 C py 284 6.322342 11 O s 177 5.999575 7 C px 68 -5.669989 3 O s 232 5.663515 9 C py Vector 122 Occ=0.000000D+00 E= 5.464065D-01 MO Center= -1.9D-01, -6.5D-01, -7.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -39.687701 6 C s 95 39.391189 4 C s 231 12.291935 9 C px 178 -11.993566 7 C py 232 11.643786 9 C py 177 11.537939 7 C px 341 8.423886 13 C pz 233 7.629266 9 C pz 365 7.614438 14 O s 123 6.509005 5 C px Vector 123 Occ=0.000000D+00 E= 5.547495D-01 MO Center= -7.2D-01, -3.3D-01, -2.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 22.126590 2 N s 14 -9.342958 1 O s 68 -8.469191 3 O s 257 7.278109 10 N s 95 -6.813313 4 C s 284 -6.072896 11 O s 149 4.927951 6 C s 311 -4.030512 12 O s 96 3.805579 4 C px 341 -3.785793 13 C pz Vector 124 Occ=0.000000D+00 E= 5.582659D-01 MO Center= -1.1D+00, -1.5D-01, -4.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 17.038447 10 N s 41 14.110895 2 N s 232 -10.417430 9 C py 95 -7.518966 4 C s 178 7.528419 7 C py 284 -7.051772 11 O s 97 6.951913 4 C py 339 6.558906 13 C px 68 -5.761466 3 O s 42 -4.986546 2 N px Vector 125 Occ=0.000000D+00 E= 5.732057D-01 MO Center= -3.9D-01, 1.1D+00, -6.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 15.484468 14 O s 149 -13.150532 6 C s 257 11.611089 10 N s 95 10.640039 4 C s 231 8.445499 9 C px 421 -8.218486 19 H s 258 -6.217386 10 N px 284 -6.044796 11 O s 340 -5.335292 13 C py 338 -4.757153 13 C s Vector 126 Occ=0.000000D+00 E= 5.810502D-01 MO Center= -3.7D-01, 3.6D-01, -2.5D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 28.255869 10 N s 41 -17.768022 2 N s 232 -13.167290 9 C py 284 -12.549183 11 O s 311 -10.783680 12 O s 14 10.112543 1 O s 97 -9.398392 4 C py 259 5.573480 10 N py 43 5.131444 2 N py 68 4.370893 3 O s Vector 127 Occ=0.000000D+00 E= 5.996233D-01 MO Center= 3.5D-01, -2.3D-01, 2.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -36.698700 6 C s 95 35.775968 4 C s 41 -16.850041 2 N s 178 -12.447412 7 C py 232 11.616698 9 C py 231 10.951117 9 C px 68 8.623959 3 O s 177 8.120695 7 C px 311 7.803643 12 O s 233 6.215696 9 C pz Vector 128 Occ=0.000000D+00 E= 6.223095D-01 MO Center= 1.1D+00, -2.7D-01, 1.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 12.809990 6 C s 95 -11.246022 4 C s 284 6.480080 11 O s 68 -5.788299 3 O s 232 -5.565544 9 C py 14 5.283709 1 O s 43 4.948096 2 N py 311 -4.868024 12 O s 178 4.691247 7 C py 97 -4.657765 4 C py Vector 129 Occ=0.000000D+00 E= 6.377210D-01 MO Center= 5.1D-01, -2.4D-01, 3.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -12.657503 12 O s 68 12.115128 3 O s 149 -12.172839 6 C s 42 9.827742 2 N px 257 9.543467 10 N s 95 9.346475 4 C s 177 7.963960 7 C px 258 7.635916 10 N px 14 -7.447834 1 O s 123 6.158792 5 C px Vector 130 Occ=0.000000D+00 E= 6.442222D-01 MO Center= 7.2D-01, 8.0D-01, 4.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 15.613235 12 O s 284 -11.902437 11 O s 258 -9.507831 10 N px 260 -8.118817 10 N pz 340 -7.571589 13 C py 97 7.033027 4 C py 41 6.236061 2 N s 259 -5.980070 10 N py 232 5.499067 9 C py 68 -4.351716 3 O s Vector 131 Occ=0.000000D+00 E= 6.483249D-01 MO Center= 5.7D-01, -8.8D-01, 1.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.590811 3 O s 150 9.641007 6 C px 42 7.887236 2 N px 14 -7.033630 1 O s 392 -6.448001 16 H s 43 -6.393445 2 N py 41 -6.064098 2 N s 145 -5.590635 6 C s 118 5.562182 5 C s 95 5.517343 4 C s Vector 132 Occ=0.000000D+00 E= 6.636019D-01 MO Center= 5.7D-01, 2.0D-01, -2.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 6.501678 13 C py 257 5.392546 10 N s 95 5.235724 4 C s 149 -5.013587 6 C s 150 4.870073 6 C px 68 -4.734218 3 O s 42 -4.520938 2 N px 41 4.200685 2 N s 311 -3.869332 12 O s 96 3.245923 4 C px Vector 133 Occ=0.000000D+00 E= 6.753070D-01 MO Center= 5.7D-01, -1.4D-01, 9.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 7.690806 11 O s 340 -7.539984 13 C py 257 -6.228501 10 N s 14 -5.832960 1 O s 97 5.030010 4 C py 43 -4.908980 2 N py 149 4.925953 6 C s 68 4.588086 3 O s 232 4.515427 9 C py 42 4.320857 2 N px Vector 134 Occ=0.000000D+00 E= 6.818627D-01 MO Center= 6.2D-02, 4.1D-01, 4.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 26.292326 4 C s 149 -26.203471 6 C s 311 -13.676997 12 O s 284 13.411640 11 O s 340 11.409058 13 C py 68 -11.300818 3 O s 14 10.939186 1 O s 178 -10.283281 7 C py 42 -9.635892 2 N px 258 9.634482 10 N px Vector 135 Occ=0.000000D+00 E= 6.869670D-01 MO Center= 4.5D-01, -1.1D+00, -2.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 16.204778 1 O s 149 14.121286 6 C s 95 -12.749992 4 C s 68 -12.397048 3 O s 42 -10.638919 2 N px 43 9.627047 2 N py 232 -6.459346 9 C py 123 -6.318975 5 C px 178 6.302147 7 C py 97 -5.946760 4 C py Vector 136 Occ=0.000000D+00 E= 6.962898D-01 MO Center= 2.5D-01, -5.9D-01, -1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -17.120811 6 C s 95 16.234243 4 C s 97 8.055312 4 C py 14 -7.843278 1 O s 41 5.940404 2 N s 232 5.670714 9 C py 421 -5.549705 19 H s 178 -5.044244 7 C py 123 4.736231 5 C px 231 4.571626 9 C px Vector 137 Occ=0.000000D+00 E= 7.003015D-01 MO Center= 1.1D+00, -5.3D-01, 1.7D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.397124 2 N s 149 -6.862407 6 C s 95 6.708998 4 C s 232 5.870599 9 C py 97 5.249075 4 C py 257 -4.834264 10 N s 311 4.126254 12 O s 98 3.945956 4 C pz 233 3.344092 9 C pz 96 3.263718 4 C px Vector 138 Occ=0.000000D+00 E= 7.107488D-01 MO Center= 4.0D-01, 5.3D-01, 3.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.272327 6 C s 95 -9.152498 4 C s 41 -8.041288 2 N s 257 -5.198851 10 N s 97 -4.789870 4 C py 177 -4.711225 7 C px 336 -3.939539 13 C py 68 3.387020 3 O s 284 3.355869 11 O s 340 -3.140387 13 C py Vector 139 Occ=0.000000D+00 E= 7.204363D-01 MO Center= 4.2D-01, -5.8D-01, 1.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 -6.950859 13 C py 41 6.622569 2 N s 95 -6.254324 4 C s 14 -5.748472 1 O s 311 4.835147 12 O s 43 -4.704983 2 N py 258 -4.393267 10 N px 97 4.299717 4 C py 177 -3.994109 7 C px 149 3.640756 6 C s Vector 140 Occ=0.000000D+00 E= 7.236842D-01 MO Center= 1.0D+00, 3.4D-01, 4.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 231 6.088927 9 C px 118 -5.360448 5 C s 177 -4.059089 7 C px 258 -3.835171 10 N px 150 3.541223 6 C px 145 3.509592 6 C s 120 -3.031130 5 C py 147 -3.030936 6 C py 257 2.998779 10 N s 96 2.950679 4 C px Vector 141 Occ=0.000000D+00 E= 7.471534D-01 MO Center= 1.9D-01, -1.4D-01, 1.9D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.696588 4 C s 149 -18.671914 6 C s 340 9.236456 13 C py 257 -8.907583 10 N s 177 7.848073 7 C px 284 5.679948 11 O s 178 -5.575920 7 C py 232 4.657891 9 C py 41 -4.360355 2 N s 258 4.130859 10 N px Vector 142 Occ=0.000000D+00 E= 7.529536D-01 MO Center= 1.0D+00, -3.6D-01, 1.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.715256 4 C s 14 5.682374 1 O s 149 -4.921868 6 C s 42 -4.255855 2 N px 172 -4.177336 7 C s 124 4.031734 5 C py 43 3.667848 2 N py 91 3.650993 4 C s 68 -3.524556 3 O s 147 3.499298 6 C py Vector 143 Occ=0.000000D+00 E= 7.595011D-01 MO Center= 1.2D-02, -4.6D-02, -1.8D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.969936 4 C s 149 -12.828187 6 C s 340 9.301614 13 C py 68 -5.793236 3 O s 14 4.945927 1 O s 42 -4.801434 2 N px 177 3.970254 7 C px 231 3.918259 9 C px 150 3.276130 6 C px 339 -3.225543 13 C px Vector 144 Occ=0.000000D+00 E= 7.774956D-01 MO Center= 8.5D-02, -9.0D-02, -2.8D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.895777 4 C s 149 -14.520876 6 C s 284 8.191349 11 O s 177 8.050100 7 C px 41 -7.399427 2 N s 311 -6.684454 12 O s 340 6.629399 13 C py 258 6.146440 10 N px 260 5.282670 10 N pz 150 -4.762140 6 C px Vector 145 Occ=0.000000D+00 E= 7.899382D-01 MO Center= -2.9D-01, -2.1D-01, 1.6D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.053219 6 C s 95 -6.003231 4 C s 411 -5.797495 18 H s 97 4.902853 4 C py 233 -4.787709 9 C pz 41 4.542179 2 N s 177 -4.512618 7 C px 340 -4.266319 13 C py 339 -3.876436 13 C px 232 -3.795159 9 C py Vector 146 Occ=0.000000D+00 E= 7.981529D-01 MO Center= -9.9D-02, 1.7D-01, -1.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.790123 10 N s 233 4.303457 9 C pz 260 -4.034570 10 N pz 149 -3.977879 6 C s 259 -3.710610 10 N py 284 -3.352377 11 O s 228 -3.329437 9 C py 338 -3.332511 13 C s 341 -3.198061 13 C pz 172 -2.851928 7 C s Vector 147 Occ=0.000000D+00 E= 8.052727D-01 MO Center= 5.5D-01, -6.5D-01, 1.7D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.084495 10 N s 41 4.633593 2 N s 227 4.385128 9 C px 232 -3.388759 9 C py 411 -2.882654 18 H s 93 2.801306 4 C py 172 -2.743579 7 C s 341 2.692738 13 C pz 421 -2.654952 19 H s 231 2.573737 9 C px Vector 148 Occ=0.000000D+00 E= 8.105310D-01 MO Center= 9.0D-01, -7.9D-01, -4.6D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.171176 2 N s 97 6.651286 4 C py 124 -5.519230 5 C py 340 -4.919883 13 C py 381 -4.085750 15 H s 14 -3.708243 1 O s 123 3.671943 5 C px 150 -3.676732 6 C px 232 3.320927 9 C py 151 3.246210 6 C py Vector 149 Occ=0.000000D+00 E= 8.273687D-01 MO Center= 6.6D-01, -5.4D-01, 1.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.479965 10 N s 124 -5.786972 5 C py 381 -4.808076 15 H s 120 -4.229262 5 C py 365 -3.228873 14 O s 41 3.181908 2 N s 382 -3.175951 15 H s 123 3.056844 5 C px 226 3.064796 9 C s 232 -2.836311 9 C py Vector 150 Occ=0.000000D+00 E= 8.312403D-01 MO Center= -1.6D-01, -5.9D-02, -4.8D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.999441 13 C s 227 2.904224 9 C px 257 2.843564 10 N s 172 -2.327779 7 C s 411 -2.040251 18 H s 150 -1.910675 6 C px 253 1.841321 10 N s 120 -1.667990 5 C py 260 -1.612477 10 N pz 92 1.567764 4 C px Vector 151 Occ=0.000000D+00 E= 8.451843D-01 MO Center= 8.8D-01, -4.1D-01, -4.2D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 10.065436 6 C px 95 8.854763 4 C s 149 -6.724542 6 C s 146 5.369530 6 C px 392 -5.307218 16 H s 123 -5.246930 5 C px 42 -5.129102 2 N px 145 -5.065653 6 C s 391 -4.758993 16 H s 93 -4.733287 4 C py Vector 152 Occ=0.000000D+00 E= 8.568246D-01 MO Center= 1.7D+00, 4.8D-01, 5.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 9.713646 6 C px 95 8.248645 4 C s 231 8.088013 9 C px 149 -6.588593 6 C s 145 4.682246 6 C s 392 -4.244648 16 H s 391 -4.100121 16 H s 258 -3.502601 10 N px 96 3.277911 4 C px 177 -3.090094 7 C px Vector 153 Occ=0.000000D+00 E= 8.748327D-01 MO Center= 1.2D+00, 7.4D-01, 7.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.490305 10 N s 95 -4.149209 4 C s 150 -3.569700 6 C px 97 -2.984410 4 C py 124 2.973218 5 C py 149 2.984281 6 C s 259 -2.984760 10 N py 258 2.688429 10 N px 228 -2.568562 9 C py 253 2.504446 10 N s Vector 154 Occ=0.000000D+00 E= 8.854199D-01 MO Center= 6.1D-01, 1.2D-01, 4.8D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.757233 6 C s 41 5.333673 2 N s 227 -4.953633 9 C px 365 -4.391070 14 O s 173 -4.364450 7 C px 68 -3.150286 3 O s 229 -2.999478 9 C pz 95 2.969832 4 C s 336 -2.578677 13 C py 97 2.266737 4 C py Vector 155 Occ=0.000000D+00 E= 9.006615D-01 MO Center= 1.4D+00, -7.4D-01, 2.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.148435 6 C s 119 -5.511143 5 C px 147 -5.494701 6 C py 124 -3.997711 5 C py 92 -3.391090 4 C px 284 -3.229279 11 O s 118 -3.089205 5 C s 258 -2.941802 10 N px 336 2.909112 13 C py 174 -2.830022 7 C py Vector 156 Occ=0.000000D+00 E= 9.071483D-01 MO Center= 9.3D-01, -3.4D-01, 6.7D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 12.188994 6 C s 95 -10.692098 4 C s 227 -8.314450 9 C px 118 7.491041 5 C s 257 -6.945035 10 N s 177 -6.625786 7 C px 173 -6.591694 7 C px 147 5.557925 6 C py 91 -5.168695 4 C s 203 5.007305 8 O s Vector 157 Occ=0.000000D+00 E= 9.282609D-01 MO Center= 7.8D-01, 7.3D-01, 4.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.807654 10 N s 226 -7.564317 9 C s 95 -7.255792 4 C s 232 -6.514277 9 C py 149 4.965180 6 C s 311 -4.420053 12 O s 233 -2.958583 9 C pz 97 -2.865715 4 C py 178 2.671260 7 C py 145 2.329115 6 C s Vector 158 Occ=0.000000D+00 E= 9.352552D-01 MO Center= 1.1D+00, -4.3D-01, 7.9D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -16.789516 6 C s 95 16.031581 4 C s 118 10.962978 5 C s 257 7.695293 10 N s 231 7.394980 9 C px 150 7.271832 6 C px 92 -6.525036 4 C px 172 -6.165294 7 C s 226 -5.399737 9 C s 334 -4.713160 13 C s Vector 159 Occ=0.000000D+00 E= 9.474532D-01 MO Center= -7.9D-02, -3.6D-01, -5.0D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.532886 4 C s 149 -14.194323 6 C s 41 -10.169274 2 N s 118 7.918579 5 C s 92 -7.505216 4 C px 91 5.916155 4 C s 336 5.320111 13 C py 145 -5.251557 6 C s 43 -4.813808 2 N py 178 -4.751322 7 C py Vector 160 Occ=0.000000D+00 E= 9.676843D-01 MO Center= 8.9D-01, 2.4D-01, 4.6D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.124511 4 C s 149 -7.214659 6 C s 91 6.494796 4 C s 172 6.194385 7 C s 41 -5.645464 2 N s 177 5.329099 7 C px 203 -4.964362 8 O s 228 -3.740717 9 C py 226 -3.456738 9 C s 119 2.945628 5 C px Vector 161 Occ=0.000000D+00 E= 9.739255D-01 MO Center= 3.5D-01, -1.2D+00, -2.7D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 9.855513 2 N s 91 -9.042417 4 C s 93 6.988625 4 C py 119 -5.042445 5 C px 334 -4.475527 13 C s 97 4.129921 4 C py 92 -4.073997 4 C px 118 3.807188 5 C s 258 -3.287347 10 N px 145 3.249550 6 C s Vector 162 Occ=0.000000D+00 E= 9.838155D-01 MO Center= 4.0D-01, 5.5D-02, 1.3D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 12.487244 9 C s 95 8.252182 4 C s 149 -7.013244 6 C s 172 -5.810371 7 C s 173 5.659391 7 C px 91 5.377503 4 C s 232 4.668444 9 C py 257 -4.366338 10 N s 93 4.332058 4 C py 231 4.003198 9 C px Vector 163 Occ=0.000000D+00 E= 9.914285D-01 MO Center= 1.2D+00, 4.5D-02, 2.7D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 173 10.314121 7 C px 95 -9.081074 4 C s 149 7.592814 6 C s 91 -7.384907 4 C s 147 -7.320741 6 C py 203 -6.822945 8 O s 172 6.158189 7 C s 119 -6.007484 5 C px 93 5.764317 4 C py 145 -5.783032 6 C s Vector 164 Occ=0.000000D+00 E= 1.005913D+00 MO Center= 5.2D-02, 7.3D-01, 2.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.967551 6 C s 228 -7.751521 9 C py 118 -6.762603 5 C s 174 6.386788 7 C py 334 -4.909718 13 C s 95 -4.650026 4 C s 149 4.513256 6 C s 92 3.964333 4 C px 229 -3.383211 9 C pz 203 -3.342759 8 O s Vector 165 Occ=0.000000D+00 E= 1.013502D+00 MO Center= 1.0D-01, -2.1D-01, -2.9D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.522100 13 C s 118 -5.310989 5 C s 257 -4.784975 10 N s 92 4.613665 4 C px 232 4.391010 9 C py 93 -3.666910 4 C py 336 -3.258098 13 C py 41 -3.225584 2 N s 340 -3.193822 13 C py 339 -3.096329 13 C px Vector 166 Occ=0.000000D+00 E= 1.018960D+00 MO Center= -1.8D-01, -9.2D-01, -3.8D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -18.547296 6 C s 95 18.302031 4 C s 177 6.034089 7 C px 41 -5.768031 2 N s 178 -5.202058 7 C py 231 5.149303 9 C px 91 5.014575 4 C s 93 -4.249259 4 C py 118 3.790218 5 C s 123 3.753433 5 C px Vector 167 Occ=0.000000D+00 E= 1.027507D+00 MO Center= -6.8D-01, -7.2D-02, 9.4D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -15.916309 6 C s 95 15.119329 4 C s 231 6.251776 9 C px 232 5.286287 9 C py 178 -4.371797 7 C py 177 4.125288 7 C px 97 3.388288 4 C py 98 3.325173 4 C pz 150 3.118605 6 C px 259 -3.055024 10 N py Vector 168 Occ=0.000000D+00 E= 1.030091D+00 MO Center= 9.2D-02, 9.0D-01, 8.8D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 14.007544 6 C s 95 -11.449390 4 C s 257 -7.966641 10 N s 177 -6.660673 7 C px 174 -5.333967 7 C py 203 5.338625 8 O s 340 -4.722431 13 C py 226 4.633158 9 C s 231 -3.794049 9 C px 233 -3.597069 9 C pz Vector 169 Occ=0.000000D+00 E= 1.054642D+00 MO Center= 1.5D-01, 5.9D-01, 6.4D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.486633 7 C s 203 -7.138531 8 O s 174 5.977982 7 C py 227 -4.378114 9 C px 95 4.006584 4 C s 229 -2.852391 9 C pz 175 2.481273 7 C pz 149 -2.452191 6 C s 228 -2.358433 9 C py 145 2.119914 6 C s Vector 170 Occ=0.000000D+00 E= 1.069684D+00 MO Center= -2.3D-01, -9.9D-01, -1.8D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.071724 2 N s 226 7.314604 9 C s 172 -5.870092 7 C s 95 -5.179221 4 C s 149 4.908308 6 C s 68 -4.237154 3 O s 173 3.358017 7 C px 340 3.273648 13 C py 145 2.912206 6 C s 284 2.772920 11 O s Vector 171 Occ=0.000000D+00 E= 1.090897D+00 MO Center= 2.5D-01, 9.3D-01, 3.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.508972 10 N s 226 6.082876 9 C s 95 -4.274330 4 C s 334 -3.867131 13 C s 365 -3.625259 14 O s 149 3.467746 6 C s 311 -3.075076 12 O s 145 2.807040 6 C s 228 -2.801138 9 C py 337 -2.675518 13 C pz Vector 172 Occ=0.000000D+00 E= 1.095881D+00 MO Center= 5.0D-01, -4.9D-01, -1.8D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.064099 4 C s 149 -11.227214 6 C s 91 -8.510946 4 C s 334 7.823070 13 C s 41 -7.465610 2 N s 178 -5.284544 7 C py 231 4.066885 9 C px 93 -3.992123 4 C py 120 3.966365 5 C py 232 3.970588 9 C py Vector 173 Occ=0.000000D+00 E= 1.115039D+00 MO Center= 5.6D-01, 7.0D-01, 3.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.390059 6 C s 118 -8.066527 5 C s 174 6.403955 7 C py 257 6.426841 10 N s 91 5.862047 4 C s 173 -5.785801 7 C px 227 -4.395555 9 C px 334 -4.245563 13 C s 284 -4.197009 11 O s 340 -4.043312 13 C py Vector 174 Occ=0.000000D+00 E= 1.127409D+00 MO Center= 4.2D-01, -1.7D-01, 2.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 8.174512 5 C s 95 7.297002 4 C s 149 -7.220397 6 C s 91 -5.976796 4 C s 119 -3.820519 5 C px 92 -3.778760 4 C px 145 -3.382393 6 C s 41 -3.271935 2 N s 340 3.214514 13 C py 177 2.760145 7 C px Vector 175 Occ=0.000000D+00 E= 1.139117D+00 MO Center= 7.8D-01, -2.5D-01, 6.1D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 13.401544 6 C s 172 -12.800162 7 C s 226 10.111723 9 C s 118 -9.009316 5 C s 91 8.905354 4 C s 146 -7.950592 6 C px 95 7.665409 4 C s 149 -6.966150 6 C s 174 6.989404 7 C py 334 -6.785086 13 C s Vector 176 Occ=0.000000D+00 E= 1.156409D+00 MO Center= 2.8D-01, 6.3D-01, 1.2D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.949951 4 C s 149 -14.910601 6 C s 172 -11.293952 7 C s 226 9.561040 9 C s 118 -6.108068 5 C s 178 -6.037165 7 C py 91 5.976455 4 C s 173 5.289980 7 C px 231 5.046949 9 C px 227 4.963252 9 C px Vector 177 Occ=0.000000D+00 E= 1.160939D+00 MO Center= -7.2D-02, -4.8D-02, -5.3D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 9.493623 13 C s 227 7.223344 9 C px 172 -6.327827 7 C s 173 4.256456 7 C px 174 -4.187179 7 C py 118 3.904528 5 C s 229 3.750127 9 C pz 145 -3.616954 6 C s 336 3.059693 13 C py 91 -3.036372 4 C s Vector 178 Occ=0.000000D+00 E= 1.191632D+00 MO Center= -2.7D-01, 3.8D-01, -4.8D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 13.287251 9 C s 172 -10.478287 7 C s 334 -5.337304 13 C s 91 4.762934 4 C s 173 4.766275 7 C px 95 -4.714599 4 C s 335 -4.462361 13 C px 227 4.439942 9 C px 149 3.337597 6 C s 118 -3.224179 5 C s Vector 179 Occ=0.000000D+00 E= 1.203985D+00 MO Center= 1.3D-02, -3.1D-01, -9.5D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 6.245889 6 C s 172 -4.100626 7 C s 311 -3.588225 12 O s 91 3.233487 4 C s 149 -3.092639 6 C s 95 3.055190 4 C s 226 2.979006 9 C s 257 2.966234 10 N s 334 -2.972752 13 C s 118 -2.830921 5 C s Vector 180 Occ=0.000000D+00 E= 1.214609D+00 MO Center= -9.8D-02, 8.1D-02, -1.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 11.118279 5 C s 145 -11.173836 6 C s 120 4.388687 5 C py 92 -3.992013 4 C px 146 3.987917 6 C px 336 3.615427 13 C py 174 -3.207748 7 C py 41 -3.061790 2 N s 253 3.000172 10 N s 227 2.598154 9 C px Vector 181 Occ=0.000000D+00 E= 1.224140D+00 MO Center= -8.2D-02, -5.6D-01, -9.7D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.284121 4 C s 149 -12.985332 6 C s 118 10.798027 5 C s 91 -9.997346 4 C s 145 -8.067367 6 C s 41 -6.520066 2 N s 120 4.999381 5 C py 231 4.765808 9 C px 178 -4.701094 7 C py 226 4.067064 9 C s Vector 182 Occ=0.000000D+00 E= 1.225678D+00 MO Center= -4.9D-01, -5.9D-01, -9.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -10.335936 6 C s 95 9.911889 4 C s 37 -5.414610 2 N s 145 -4.839245 6 C s 177 4.830502 7 C px 118 4.024526 5 C s 340 3.984887 13 C py 14 3.350188 1 O s 124 3.104484 5 C py 41 -3.049967 2 N s Vector 183 Occ=0.000000D+00 E= 1.235915D+00 MO Center= -2.5D-01, 1.5D-01, 1.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.598697 4 C s 172 -5.523615 7 C s 149 -5.328107 6 C s 334 4.691411 13 C s 226 3.210058 9 C s 340 3.142341 13 C py 145 3.094165 6 C s 118 -3.026656 5 C s 311 -2.965366 12 O s 365 -2.406702 14 O s Vector 184 Occ=0.000000D+00 E= 1.242162D+00 MO Center= 4.0D-01, 6.3D-01, 4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.982019 4 C s 311 3.479836 12 O s 334 -3.206878 13 C s 95 2.910771 4 C s 149 -2.881776 6 C s 14 2.643537 1 O s 93 2.586613 4 C py 203 -2.578792 8 O s 227 2.541178 9 C px 118 -2.507672 5 C s Vector 185 Occ=0.000000D+00 E= 1.252719D+00 MO Center= 7.2D-01, 8.9D-01, 4.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -14.585840 6 C s 95 14.157553 4 C s 172 -9.130931 7 C s 178 -8.348838 7 C py 232 7.841072 9 C py 257 -4.618619 10 N s 231 4.282166 9 C px 203 4.185065 8 O s 365 4.144703 14 O s 118 3.599098 5 C s Vector 186 Occ=0.000000D+00 E= 1.255118D+00 MO Center= -4.2D-01, -1.2D+00, -2.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.438864 6 C s 118 -8.998824 5 C s 91 8.608855 4 C s 149 -7.514918 6 C s 95 6.451780 4 C s 334 -5.990169 13 C s 37 -4.172487 2 N s 172 -3.887023 7 C s 146 -3.579221 6 C px 231 3.521962 9 C px Vector 187 Occ=0.000000D+00 E= 1.256094D+00 MO Center= -2.6D-01, -1.0D+00, -3.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -9.875442 5 C s 91 9.320308 4 C s 145 7.588209 6 C s 172 -3.755577 7 C s 340 3.609125 13 C py 146 -3.440701 6 C px 334 -3.286937 13 C s 92 3.268630 4 C px 120 -3.234317 5 C py 119 3.175351 5 C px Vector 188 Occ=0.000000D+00 E= 1.264943D+00 MO Center= -2.3D-01, -4.8D-01, -3.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 5.838656 9 C s 173 5.103567 7 C px 149 -4.721034 6 C s 227 4.480145 9 C px 95 4.126887 4 C s 177 3.898133 7 C px 92 -3.587099 4 C px 203 -3.366693 8 O s 257 3.350415 10 N s 172 -3.094978 7 C s Vector 189 Occ=0.000000D+00 E= 1.277260D+00 MO Center= 4.3D-01, 2.0D-01, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.860406 6 C s 149 -5.602922 6 C s 118 -5.332060 5 C s 95 5.205289 4 C s 119 -5.015215 5 C px 203 -4.376734 8 O s 68 4.317499 3 O s 174 4.336961 7 C py 120 -4.181943 5 C py 14 -4.120943 1 O s Vector 190 Occ=0.000000D+00 E= 1.279813D+00 MO Center= 8.8D-01, 6.4D-01, 4.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -15.272855 6 C s 95 14.299498 4 C s 231 6.570709 9 C px 14 4.757127 1 O s 178 -4.717266 7 C py 233 4.738714 9 C pz 179 -4.175435 7 C pz 145 -4.076555 6 C s 340 3.982472 13 C py 365 3.907735 14 O s Vector 191 Occ=0.000000D+00 E= 1.287228D+00 MO Center= -2.0D-01, 4.4D-02, 8.1D-03, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.159337 4 C s 149 -15.189773 6 C s 145 8.677073 6 C s 340 6.122671 13 C py 178 -5.354398 7 C py 284 5.091214 11 O s 257 -4.875096 10 N s 91 -4.789657 4 C s 177 3.927308 7 C px 68 3.892787 3 O s Vector 192 Occ=0.000000D+00 E= 1.305839D+00 MO Center= -5.0D-01, 1.1D-01, -1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -13.266537 6 C s 95 12.905860 4 C s 226 -7.448309 9 C s 172 6.923195 7 C s 173 -5.559887 7 C px 284 -4.935875 11 O s 231 4.845166 9 C px 227 -4.640071 9 C px 340 4.600398 13 C py 93 4.107804 4 C py Vector 193 Occ=0.000000D+00 E= 1.312576D+00 MO Center= -5.3D-01, 2.4D-02, 5.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.148690 6 C s 118 -9.220422 5 C s 172 -8.553315 7 C s 95 -6.429444 4 C s 257 6.217756 10 N s 149 5.510626 6 C s 120 -4.952645 5 C py 146 -4.896770 6 C px 91 4.498325 4 C s 232 -3.977147 9 C py Vector 194 Occ=0.000000D+00 E= 1.313525D+00 MO Center= -3.1D-01, -6.6D-01, -3.1D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.150775 4 C s 149 -8.941917 6 C s 226 -7.647152 9 C s 172 7.480324 7 C s 118 7.109847 5 C s 173 -5.649581 7 C px 227 -5.492768 9 C px 68 -5.344604 3 O s 91 -5.036012 4 C s 253 3.994038 10 N s Vector 195 Occ=0.000000D+00 E= 1.328007D+00 MO Center= 5.8D-02, 6.5D-01, -3.0D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -8.222024 12 O s 284 8.158512 11 O s 334 -7.800153 13 C s 365 6.756015 14 O s 149 -5.499978 6 C s 258 5.273057 10 N px 95 5.113608 4 C s 172 4.939461 7 C s 254 4.208036 10 N px 256 4.056459 10 N pz Vector 196 Occ=0.000000D+00 E= 1.329634D+00 MO Center= -1.8D-01, 4.0D-02, -1.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -17.902965 6 C s 95 17.757768 4 C s 311 6.698172 12 O s 257 -6.310601 10 N s 178 -5.770001 7 C py 232 5.337324 9 C py 227 4.524842 9 C px 177 4.497660 7 C px 340 4.119292 13 C py 147 -4.059207 6 C py Vector 197 Occ=0.000000D+00 E= 1.337246D+00 MO Center= -2.9D-01, -3.0D-01, -1.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -8.450055 5 C s 14 8.113141 1 O s 68 -7.453715 3 O s 149 7.208840 6 C s 311 -7.019407 12 O s 92 6.399204 4 C px 226 -6.204201 9 C s 42 -6.152252 2 N px 95 -5.893792 4 C s 172 5.871600 7 C s Vector 198 Occ=0.000000D+00 E= 1.347799D+00 MO Center= 1.1D-01, 2.3D-01, 2.9D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.348977 13 C s 172 6.130881 7 C s 228 5.091512 9 C py 118 -4.544314 5 C s 174 -4.557388 7 C py 41 4.373439 2 N s 92 4.137632 4 C px 145 -3.905307 6 C s 253 -3.827855 10 N s 97 3.680865 4 C py Vector 199 Occ=0.000000D+00 E= 1.359778D+00 MO Center= -8.1D-01, -1.3D-01, -2.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.923424 4 C s 149 -13.245792 6 C s 232 6.292082 9 C py 14 6.102728 1 O s 178 -5.715355 7 C py 257 -5.444861 10 N s 118 -5.376554 5 C s 340 4.595205 13 C py 41 -4.417931 2 N s 43 4.227532 2 N py Vector 200 Occ=0.000000D+00 E= 1.365528D+00 MO Center= 3.5D-01, -5.4D-01, -8.6D-03, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 14.829831 7 C s 227 -9.158794 9 C px 226 -6.476638 9 C s 145 -6.312612 6 C s 334 -6.305437 13 C s 173 -5.412050 7 C px 95 -5.321682 4 C s 149 4.704756 6 C s 254 3.687572 10 N px 14 -3.598542 1 O s Vector 201 Occ=0.000000D+00 E= 1.386059D+00 MO Center= 3.8D-01, 1.2D-01, 8.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 11.762600 5 C s 145 -9.334125 6 C s 172 7.843304 7 C s 226 -5.428515 9 C s 92 -5.359093 4 C px 14 -4.467575 1 O s 120 4.399492 5 C py 146 4.134138 6 C px 311 -3.688777 12 O s 68 3.459170 3 O s Vector 202 Occ=0.000000D+00 E= 1.395546D+00 MO Center= -6.6D-01, 6.6D-02, -4.0D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 7.617745 9 C px 172 -5.903075 7 C s 149 -5.858955 6 C s 68 -5.589956 3 O s 95 5.210427 4 C s 41 5.117463 2 N s 340 4.957619 13 C py 42 -4.765280 2 N px 253 4.754992 10 N s 284 -4.488165 11 O s Vector 203 Occ=0.000000D+00 E= 1.398633D+00 MO Center= -8.4D-02, -5.6D-01, -1.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 14.425344 6 C s 118 -9.762893 5 C s 37 8.440372 2 N s 172 -7.495127 7 C s 93 6.819146 4 C py 120 -6.629912 5 C py 41 5.969399 2 N s 146 -5.448352 6 C px 334 -5.219059 13 C s 91 4.742790 4 C s Vector 204 Occ=0.000000D+00 E= 1.411460D+00 MO Center= 6.2D-01, -1.2D-01, -7.3D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.777631 4 C s 334 -5.555781 13 C s 118 4.913158 5 C s 145 -4.910543 6 C s 93 4.352922 4 C py 147 4.240769 6 C py 172 -3.210067 7 C s 284 3.213008 11 O s 119 3.177541 5 C px 38 3.069868 2 N px Vector 205 Occ=0.000000D+00 E= 1.417201D+00 MO Center= 1.3D-02, 8.3D-02, 1.5D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -4.513586 13 C s 257 4.488228 10 N s 340 -4.038327 13 C py 365 4.002957 14 O s 41 -3.681171 2 N s 145 -2.938661 6 C s 172 2.834159 7 C s 68 2.806286 3 O s 311 -2.775704 12 O s 254 2.661872 10 N px Vector 206 Occ=0.000000D+00 E= 1.437021D+00 MO Center= 2.5D-01, -1.0D-01, 5.5D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 11.400727 13 C s 226 -7.819254 9 C s 14 6.057557 1 O s 93 -5.222759 4 C py 68 -4.839742 3 O s 42 -4.651765 2 N px 43 3.682815 2 N py 91 -3.608532 4 C s 173 -3.486548 7 C px 335 3.448487 13 C px Vector 207 Occ=0.000000D+00 E= 1.446161D+00 MO Center= 1.5D-01, 1.2D+00, 4.5D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 -6.899224 9 C py 91 6.519996 4 C s 334 -6.331227 13 C s 14 5.737409 1 O s 311 -5.682431 12 O s 119 5.545534 5 C px 147 5.316176 6 C py 253 5.222354 10 N s 340 5.196986 13 C py 174 4.911863 7 C py Vector 208 Occ=0.000000D+00 E= 1.464578D+00 MO Center= 6.1D-02, -7.5D-01, -3.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 10.151278 5 C s 92 -4.912313 4 C px 226 -4.882963 9 C s 42 3.856234 2 N px 41 -3.396200 2 N s 68 3.312622 3 O s 120 3.294051 5 C py 147 3.107782 6 C py 257 3.120327 10 N s 173 -2.918751 7 C px Vector 209 Occ=0.000000D+00 E= 1.480043D+00 MO Center= 3.2D-01, -4.0D-01, 3.5D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 10.523944 4 C s 172 -7.840105 7 C s 68 7.345546 3 O s 147 6.305621 6 C py 145 5.482339 6 C s 119 5.421741 5 C px 42 5.256561 2 N px 174 4.635559 7 C py 334 -4.546995 13 C s 284 -4.159919 11 O s Vector 210 Occ=0.000000D+00 E= 1.489408D+00 MO Center= 8.8D-01, -1.3D-01, 2.3D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 119 13.642656 5 C px 92 13.483335 4 C px 147 11.593966 6 C py 91 11.390630 4 C s 95 10.194066 4 C s 118 -9.219083 5 C s 172 -9.168339 7 C s 149 -8.780561 6 C s 173 -7.793902 7 C px 336 -7.291235 13 C py Vector 211 Occ=0.000000D+00 E= 1.501400D+00 MO Center= 3.7D-01, -4.9D-01, -1.1D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -8.441227 13 C s 145 7.858469 6 C s 149 -6.642445 6 C s 95 6.427848 4 C s 337 -4.014277 13 C pz 227 -3.575061 9 C px 174 3.172000 7 C py 232 3.157349 9 C py 228 -3.062105 9 C py 146 -2.965744 6 C px Vector 212 Occ=0.000000D+00 E= 1.506284D+00 MO Center= 4.3D-01, -7.6D-01, -3.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 18.828971 13 C s 93 -10.476790 4 C py 91 -8.741523 4 C s 95 8.739689 4 C s 149 -8.576396 6 C s 92 6.298237 4 C px 145 -5.722704 6 C s 120 5.464493 5 C py 336 -4.452885 13 C py 172 -4.391203 7 C s Vector 213 Occ=0.000000D+00 E= 1.520600D+00 MO Center= 1.1D-01, -1.6D-01, 1.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 14.966471 9 C s 173 10.833416 7 C px 118 -10.151226 5 C s 172 -9.593275 7 C s 227 7.755032 9 C px 95 6.930343 4 C s 334 5.667389 13 C s 147 -5.598767 6 C py 149 -5.229344 6 C s 92 5.120795 4 C px Vector 214 Occ=0.000000D+00 E= 1.525829D+00 MO Center= 4.6D-02, -1.5D-01, -5.4D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 11.010730 9 C s 41 7.546197 2 N s 284 6.564227 11 O s 334 -6.459495 13 C s 68 -6.119222 3 O s 336 -5.484668 13 C py 91 -5.150920 4 C s 337 -4.738355 13 C pz 257 -4.373847 10 N s 258 3.874689 10 N px Vector 215 Occ=0.000000D+00 E= 1.542680D+00 MO Center= 2.6D-01, -2.1D-01, -7.9D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.435965 7 C s 118 6.218600 5 C s 91 -6.166835 4 C s 227 -5.522300 9 C px 334 -5.206976 13 C s 119 -4.775132 5 C px 149 -4.391844 6 C s 95 4.248356 4 C s 150 3.268758 6 C px 92 -3.198961 4 C px Vector 216 Occ=0.000000D+00 E= 1.547809D+00 MO Center= 8.2D-02, 1.7D-01, -4.2D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -10.138996 6 C s 95 9.378933 4 C s 145 8.184491 6 C s 91 5.852687 4 C s 172 -5.411470 7 C s 334 -5.248212 13 C s 118 -4.370218 5 C s 231 4.013290 9 C px 146 -3.520366 6 C px 174 3.515772 7 C py Vector 217 Occ=0.000000D+00 E= 1.553608D+00 MO Center= 2.6D-01, -1.2D-01, 1.5D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 12.688704 13 C s 226 -10.041053 9 C s 93 -7.059993 4 C py 147 5.315730 6 C py 95 5.222364 4 C s 337 5.234975 13 C pz 149 -5.103677 6 C s 335 5.035935 13 C px 173 -4.595348 7 C px 119 4.485814 5 C px Vector 218 Occ=0.000000D+00 E= 1.573247D+00 MO Center= 2.4D-02, -2.6D-01, -9.3D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.060442 9 C s 172 -8.299155 7 C s 118 -8.117714 5 C s 173 7.159139 7 C px 227 6.484360 9 C px 149 6.150051 6 C s 95 -6.111174 4 C s 257 4.076783 10 N s 147 -3.093010 6 C py 92 2.961462 4 C px Vector 219 Occ=0.000000D+00 E= 1.593095D+00 MO Center= 9.1D-01, 3.6D-03, 3.2D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.882780 4 C s 118 -7.805082 5 C s 150 -5.082178 6 C px 227 4.930466 9 C px 172 -4.869140 7 C s 119 4.622979 5 C px 95 -4.130086 4 C s 334 4.036647 13 C s 336 4.043578 13 C py 68 3.692325 3 O s Vector 220 Occ=0.000000D+00 E= 1.608528D+00 MO Center= -3.3D-01, 9.6D-01, -1.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.869261 13 C s 145 -7.229208 6 C s 91 -5.823182 4 C s 284 -5.630387 11 O s 227 5.459293 9 C px 173 4.631730 7 C px 118 4.520433 5 C s 257 4.445598 10 N s 174 -3.710546 7 C py 149 -3.683608 6 C s Vector 221 Occ=0.000000D+00 E= 1.615736D+00 MO Center= 8.8D-01, 5.6D-01, 4.6D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 11.910333 4 C s 172 -7.889149 7 C s 227 7.230320 9 C px 336 6.897583 13 C py 95 5.207747 4 C s 41 -4.813253 2 N s 149 -4.572754 6 C s 118 -4.064694 5 C s 401 -4.008390 17 H s 37 -3.189560 2 N s Vector 222 Occ=0.000000D+00 E= 1.631812D+00 MO Center= 1.3D-01, -2.8D-01, 6.2D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -7.815122 9 C s 172 7.663493 7 C s 334 6.938771 13 C s 118 4.130722 5 C s 411 -3.872728 18 H s 149 3.638960 6 C s 146 3.444791 6 C px 145 -3.146806 6 C s 173 -2.843998 7 C px 391 -2.746677 16 H s Vector 223 Occ=0.000000D+00 E= 1.649383D+00 MO Center= 2.3D-01, -2.0D-01, -1.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.790946 6 C s 284 4.298940 11 O s 68 4.019041 3 O s 334 -3.701915 13 C s 258 3.587523 10 N px 150 -3.485185 6 C px 257 -3.240398 10 N s 42 3.213973 2 N px 177 3.127413 7 C px 172 -3.073876 7 C s Vector 224 Occ=0.000000D+00 E= 1.679712D+00 MO Center= 2.3D-01, -5.4D-01, -2.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.693032 6 C s 95 -5.235199 4 C s 91 -3.977393 4 C s 365 -3.544811 14 O s 177 -3.317653 7 C px 226 2.730586 9 C s 150 2.675068 6 C px 336 -2.640434 13 C py 391 -2.572557 16 H s 334 2.322371 13 C s Vector 225 Occ=0.000000D+00 E= 1.702675D+00 MO Center= -1.4D-02, 1.5D-01, -1.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.699028 4 C s 361 -3.127422 14 O s 226 2.939031 9 C s 334 -2.388047 13 C s 149 -2.018935 6 C s 124 -1.700463 5 C py 232 1.706311 9 C py 255 1.684114 10 N py 95 1.564618 4 C s 340 -1.492367 13 C py Vector 226 Occ=0.000000D+00 E= 1.714079D+00 MO Center= -1.5D-01, -1.1D+00, -2.6D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.937008 7 C s 226 -4.696303 9 C s 68 -3.372632 3 O s 381 2.756181 15 H s 124 2.721615 5 C py 123 -2.539439 5 C px 118 -2.370903 5 C s 42 -2.268094 2 N px 340 2.150045 13 C py 14 2.102332 1 O s Vector 227 Occ=0.000000D+00 E= 1.729754D+00 MO Center= 4.8D-01, 1.3D+00, 6.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 10.646909 10 N s 91 8.086724 4 C s 172 -6.728713 7 C s 336 5.219014 13 C py 232 -5.014198 9 C py 253 4.958153 10 N s 311 -4.215092 12 O s 334 -4.067020 13 C s 145 3.868259 6 C s 228 -3.719669 9 C py Vector 228 Occ=0.000000D+00 E= 1.740097D+00 MO Center= -5.9D-01, 5.4D-02, -1.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.301216 6 C s 95 -5.211492 4 C s 411 -4.485613 18 H s 91 3.821376 4 C s 145 3.550615 6 C s 335 -3.564148 13 C px 410 -3.455433 18 H s 150 -3.063944 6 C px 231 -2.957145 9 C px 233 -2.830841 9 C pz Vector 229 Occ=0.000000D+00 E= 1.754528D+00 MO Center= 1.5D-01, -3.5D-01, 1.7D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 4.118299 10 N s 68 3.994815 3 O s 226 -3.834739 9 C s 149 -3.774564 6 C s 120 3.095524 5 C py 95 3.055727 4 C s 311 -3.003701 12 O s 41 -2.919899 2 N s 124 2.887829 5 C py 253 2.882751 10 N s Vector 230 Occ=0.000000D+00 E= 1.783771D+00 MO Center= -3.1D-01, 2.5D-01, 4.2D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.611606 4 C s 149 -4.484084 6 C s 257 -3.831211 10 N s 118 3.646440 5 C s 37 -3.457022 2 N s 232 2.373683 9 C py 92 -2.211673 4 C px 311 2.133428 12 O s 178 -1.897900 7 C py 421 -1.891160 19 H s Vector 231 Occ=0.000000D+00 E= 1.795413D+00 MO Center= -2.0D-01, -1.0D+00, -3.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.402947 2 N s 93 4.934288 4 C py 334 -4.712545 13 C s 284 4.620206 11 O s 41 3.607245 2 N s 257 -3.354270 10 N s 92 3.019107 4 C px 97 2.737338 4 C py 14 -2.658062 1 O s 335 -2.492436 13 C px Vector 232 Occ=0.000000D+00 E= 1.809247D+00 MO Center= -1.8D-02, 5.0D-01, 3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.292216 13 C s 91 -8.982605 4 C s 257 -8.786261 10 N s 226 -8.718261 9 C s 95 7.839048 4 C s 41 -7.489660 2 N s 311 7.416397 12 O s 149 -6.413684 6 C s 118 5.685973 5 C s 14 5.163595 1 O s Vector 233 Occ=0.000000D+00 E= 1.816107D+00 MO Center= -1.6D-01, -2.5D-01, -1.1D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 11.026624 9 C s 172 -9.158197 7 C s 41 5.469036 2 N s 91 -4.566367 4 C s 257 -4.151482 10 N s 95 -3.655018 4 C s 149 3.523271 6 C s 227 3.510727 9 C px 173 3.478575 7 C px 228 2.975730 9 C py Vector 234 Occ=0.000000D+00 E= 1.830701D+00 MO Center= -6.9D-01, -1.6D+00, -4.6D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 15.782273 2 N s 226 -9.667714 9 C s 14 -7.275636 1 O s 68 -6.022364 3 O s 95 -5.807810 4 C s 97 5.563687 4 C py 334 5.551340 13 C s 149 4.936486 6 C s 145 -4.458613 6 C s 172 4.275328 7 C s Vector 235 Occ=0.000000D+00 E= 1.839504D+00 MO Center= -2.8D-01, 1.3D+00, 4.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 12.225016 4 C s 257 -12.038822 10 N s 118 -7.810657 5 C s 284 7.667856 11 O s 253 6.868330 10 N s 334 -6.816021 13 C s 41 -5.852464 2 N s 232 5.605727 9 C py 145 5.277682 6 C s 174 5.132131 7 C py Vector 236 Occ=0.000000D+00 E= 1.854307D+00 MO Center= 8.4D-01, -1.6D-01, 1.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 17.998708 5 C s 145 -15.489203 6 C s 91 -13.617114 4 C s 172 10.665081 7 C s 37 4.125641 2 N s 226 -3.322303 9 C s 95 -3.302859 4 C s 199 -3.227541 8 O s 92 -3.208225 4 C px 119 -2.952650 5 C px Vector 237 Occ=0.000000D+00 E= 1.864464D+00 MO Center= -3.7D-01, 2.0D-01, 1.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -8.752078 10 N s 91 8.173084 4 C s 118 -6.903360 5 C s 226 6.803033 9 C s 227 -5.182266 9 C px 14 -5.152434 1 O s 253 -4.414039 10 N s 232 3.822192 9 C py 255 3.715871 10 N py 145 3.557122 6 C s Vector 238 Occ=0.000000D+00 E= 1.880673D+00 MO Center= -3.9D-02, 7.0D-01, 2.9D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 7.195547 12 O s 284 -5.447007 11 O s 41 4.641118 2 N s 227 -4.584151 9 C px 258 -4.166064 10 N px 173 -4.087963 7 C px 336 -3.816334 13 C py 93 -3.456233 4 C py 257 -3.457162 10 N s 260 -3.264337 10 N pz Vector 239 Occ=0.000000D+00 E= 1.886319D+00 MO Center= -8.4D-02, 1.4D-01, -1.5D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.213443 4 C s 149 -4.673573 6 C s 93 3.719531 4 C py 145 3.640565 6 C s 91 -3.411698 4 C s 172 -3.381279 7 C s 92 -3.294011 4 C px 226 3.254617 9 C s 311 -3.256905 12 O s 336 3.097812 13 C py Vector 240 Occ=0.000000D+00 E= 1.923239D+00 MO Center= -4.8D-01, -1.3D+00, -4.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.060681 1 O s 68 -7.823726 3 O s 42 -5.874877 2 N px 145 -4.426455 6 C s 43 4.381444 2 N py 228 2.949358 9 C py 311 2.810605 12 O s 253 -2.793866 10 N s 64 2.594443 3 O s 284 -2.551640 11 O s Vector 241 Occ=0.000000D+00 E= 1.940090D+00 MO Center= -2.5D-01, -7.0D-01, -8.6D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 12.059096 6 C s 118 -9.148685 5 C s 68 -8.249850 3 O s 14 6.835315 1 O s 334 -6.509652 13 C s 257 6.357263 10 N s 91 6.225905 4 C s 42 -6.132793 2 N px 95 5.721486 4 C s 149 -5.552937 6 C s Vector 242 Occ=0.000000D+00 E= 1.956297D+00 MO Center= 1.6D-01, 1.2D-01, 2.2D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 19.270901 6 C s 118 -17.088742 5 C s 334 -9.544194 13 C s 172 -9.087550 7 C s 311 9.050144 12 O s 93 7.985421 4 C py 41 7.606669 2 N s 284 -7.209064 11 O s 120 -6.893064 5 C py 91 6.515377 4 C s Vector 243 Occ=0.000000D+00 E= 1.973512D+00 MO Center= -3.8D-01, 4.0D-01, 9.8D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 9.596114 7 C s 118 9.479731 5 C s 145 -9.187993 6 C s 226 -7.228857 9 C s 254 4.502227 10 N px 284 -4.191868 11 O s 92 -4.112519 4 C px 253 3.986045 10 N s 146 3.714095 6 C px 93 -3.532576 4 C py Vector 244 Occ=0.000000D+00 E= 1.995735D+00 MO Center= 4.5D-01, 7.6D-01, 4.6D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.716688 5 C s 255 3.148227 10 N py 149 3.115089 6 C s 227 -3.093173 9 C px 91 -3.023901 4 C s 37 2.881200 2 N s 95 -2.365417 4 C s 380 -2.083419 15 H s 177 -2.041116 7 C px 228 2.018266 9 C py Vector 245 Occ=0.000000D+00 E= 1.997463D+00 MO Center= 7.5D-01, 5.0D-01, 3.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.161854 5 C s 334 -5.402350 13 C s 226 5.259964 9 C s 257 -5.033891 10 N s 336 4.094260 13 C py 93 3.888066 4 C py 145 -3.312910 6 C s 92 -3.292712 4 C px 14 2.895389 1 O s 172 -2.815981 7 C s Vector 246 Occ=0.000000D+00 E= 2.012804D+00 MO Center= -5.0D-01, -3.2D-01, -4.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.615238 13 C s 118 -5.348437 5 C s 228 5.330412 9 C py 226 -5.205563 9 C s 229 3.932330 9 C pz 336 3.582371 13 C py 38 -3.448604 2 N px 365 2.856346 14 O s 14 -2.695695 1 O s 254 -2.674507 10 N px Vector 247 Occ=0.000000D+00 E= 2.030098D+00 MO Center= -1.8D-01, -4.8D-01, -2.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 8.161946 5 C s 334 5.568617 13 C s 226 -4.106952 9 C s 227 3.623432 9 C px 41 3.454516 2 N s 92 -3.194526 4 C px 145 -3.206627 6 C s 14 -3.089592 1 O s 91 -2.859767 4 C s 172 -2.842296 7 C s Vector 248 Occ=0.000000D+00 E= 2.059235D+00 MO Center= -2.9D-01, 1.4D+00, 4.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 -9.103062 9 C px 172 9.048098 7 C s 37 4.702597 2 N s 255 4.668285 10 N py 173 -4.497041 7 C px 334 -4.473959 13 C s 256 3.932753 10 N pz 307 -3.700853 12 O s 253 -3.358168 10 N s 92 3.197210 4 C px Vector 249 Occ=0.000000D+00 E= 2.080962D+00 MO Center= -4.4D-01, -4.2D-01, -6.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.385887 6 C s 226 6.803000 9 C s 172 -6.011081 7 C s 91 -4.891123 4 C s 228 -4.687798 9 C py 92 -4.141191 4 C px 334 -3.863121 13 C s 174 3.770214 7 C py 10 -3.288680 1 O s 336 -3.258191 13 C py Vector 250 Occ=0.000000D+00 E= 2.092843D+00 MO Center= -1.8D-01, -8.0D-01, -2.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 12.822059 7 C s 145 -10.386215 6 C s 226 -9.004855 9 C s 336 8.310291 13 C py 93 8.078409 4 C py 92 -7.230543 4 C px 174 -6.610008 7 C py 118 6.488662 5 C s 38 5.847903 2 N px 228 5.427213 9 C py Vector 251 Occ=0.000000D+00 E= 2.116410D+00 MO Center= -1.2D-01, 9.4D-01, 3.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 4.770265 13 C py 226 -4.243232 9 C s 334 -4.115874 13 C s 91 3.645016 4 C s 253 3.447898 10 N s 257 -3.294359 10 N s 93 3.224988 4 C py 254 3.153278 10 N px 307 -2.818882 12 O s 335 -2.496437 13 C px Vector 252 Occ=0.000000D+00 E= 2.144753D+00 MO Center= 3.3D-01, -3.7D-02, -5.8D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.255996 13 C s 95 4.835562 4 C s 149 -4.557185 6 C s 93 -2.887423 4 C py 226 -2.826292 9 C s 118 -2.762050 5 C s 92 2.013054 4 C px 232 1.987299 9 C py 380 1.928909 15 H s 38 -1.833151 2 N px Vector 253 Occ=0.000000D+00 E= 2.162813D+00 MO Center= 1.2D-01, -1.0D+00, -1.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.839629 7 C s 145 -8.069198 6 C s 37 -7.673395 2 N s 118 7.035658 5 C s 227 -5.082752 9 C px 95 -4.171683 4 C s 146 3.827051 6 C px 120 3.774783 5 C py 149 3.671845 6 C s 226 -3.571035 9 C s Vector 254 Occ=0.000000D+00 E= 2.172807D+00 MO Center= 9.3D-02, 7.1D-01, 2.6D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.787937 7 C s 334 -5.069841 13 C s 227 -4.927867 9 C px 91 4.255394 4 C s 226 -3.648514 9 C s 37 -3.598880 2 N s 173 -3.364166 7 C px 149 3.126051 6 C s 95 -3.008803 4 C s 253 2.198186 10 N s Vector 255 Occ=0.000000D+00 E= 2.185096D+00 MO Center= 1.2D-01, -1.1D+00, -5.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 9.060982 4 C px 118 -7.563186 5 C s 39 4.907998 2 N py 37 4.850239 2 N s 119 4.799487 5 C px 336 -4.115723 13 C py 334 4.035450 13 C s 172 -2.805788 7 C s 93 -2.544815 4 C py 95 2.454336 4 C s Vector 256 Occ=0.000000D+00 E= 2.196928D+00 MO Center= -1.6D-02, 1.5D+00, 4.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.157157 9 C s 253 -8.964751 10 N s 334 -8.214974 13 C s 227 -5.116835 9 C px 145 4.357036 6 C s 280 3.239151 11 O s 174 3.214386 7 C py 229 -2.796834 9 C pz 118 -2.684826 5 C s 149 -2.587783 6 C s Vector 257 Occ=0.000000D+00 E= 2.254121D+00 MO Center= -4.7D-01, -5.4D-01, -5.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.573174 4 C s 37 -4.880407 2 N s 336 4.885753 13 C py 172 -3.552841 7 C s 149 3.384629 6 C s 95 -3.263565 4 C s 380 -3.087119 15 H s 390 2.402163 16 H s 131 -2.324269 5 C d -2 227 2.224013 9 C px Vector 258 Occ=0.000000D+00 E= 2.270546D+00 MO Center= -8.3D-01, -1.9D+00, -6.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 4.041042 9 C s 91 -2.734488 4 C s 253 -2.277103 10 N s 149 1.900873 6 C s 334 -1.868087 13 C s 336 -1.700423 13 C py 95 -1.681368 4 C s 118 1.457334 5 C s 37 1.339081 2 N s 280 1.040231 11 O s Vector 259 Occ=0.000000D+00 E= 2.311336D+00 MO Center= -3.8D-02, 4.9D-01, 2.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.044339 4 C s 149 -4.837939 6 C s 95 4.561587 4 C s 334 -4.033105 13 C s 336 3.954550 13 C py 172 -3.823991 7 C s 253 3.804095 10 N s 228 -3.589849 9 C py 145 3.507832 6 C s 174 3.038390 7 C py Vector 260 Occ=0.000000D+00 E= 2.343094D+00 MO Center= -4.7D-01, 1.0D+00, -2.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 1.823617 13 C py 227 -1.664876 9 C px 172 1.620117 7 C s 363 -1.609200 14 O py 365 1.508739 14 O s 340 -1.448808 13 C py 118 1.406622 5 C s 145 -1.395024 6 C s 258 -1.330275 10 N px 226 -1.318277 9 C s Vector 261 Occ=0.000000D+00 E= 2.379563D+00 MO Center= -3.4D-01, 1.1D-01, -4.5D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.270406 7 C s 145 -4.780299 6 C s 149 4.227768 6 C s 95 -3.595908 4 C s 228 3.582385 9 C py 253 -3.494364 10 N s 334 3.343653 13 C s 227 -3.252134 9 C px 118 2.647208 5 C s 174 -2.302660 7 C py Vector 262 Occ=0.000000D+00 E= 2.413708D+00 MO Center= -9.0D-01, -2.0D-01, -2.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.349947 13 C s 361 -2.682082 14 O s 227 -2.094155 9 C px 337 -1.931070 13 C pz 172 1.917193 7 C s 91 -1.854326 4 C s 118 1.827862 5 C s 173 -1.750040 7 C px 226 -1.697136 9 C s 149 1.671956 6 C s Vector 263 Occ=0.000000D+00 E= 2.445934D+00 MO Center= 7.7D-01, 5.8D-01, 2.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.835556 13 C s 199 9.223913 8 O s 226 -7.462347 9 C s 91 -6.331253 4 C s 400 -6.221446 17 H s 118 5.198331 5 C s 390 -4.458761 16 H s 228 3.852400 9 C py 380 3.499289 15 H s 162 3.264667 6 C d 2 Vector 264 Occ=0.000000D+00 E= 2.487056D+00 MO Center= -3.7D-01, 5.0D-01, 5.9D-03, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.900452 6 C s 172 2.498409 7 C s 95 -2.444631 4 C s 178 1.590405 7 C py 400 -1.500120 17 H s 232 -1.463747 9 C py 226 -1.392214 9 C s 203 -1.211759 8 O s 231 -1.095113 9 C px 337 -1.055299 13 C pz Vector 265 Occ=0.000000D+00 E= 2.516975D+00 MO Center= -1.4D-01, 2.4D-01, -7.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 361 7.270243 14 O s 172 -5.349561 7 C s 149 -5.037146 6 C s 199 4.787075 8 O s 420 -4.300000 19 H s 337 4.219564 13 C pz 95 4.107543 4 C s 178 -2.835499 7 C py 364 2.781688 14 O pz 174 -2.766821 7 C py Vector 266 Occ=0.000000D+00 E= 2.546532D+00 MO Center= 1.3D+00, 1.3D+00, 7.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.850336 7 C s 199 -5.721161 8 O s 203 -5.036233 8 O s 95 -4.463493 4 C s 149 4.037736 6 C s 178 3.491533 7 C py 361 3.346171 14 O s 174 3.270252 7 C py 173 3.032369 7 C px 201 2.876766 8 O py Vector 267 Occ=0.000000D+00 E= 2.559445D+00 MO Center= -3.4D-01, 4.6D-01, -8.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.607038 4 C s 149 -7.636174 6 C s 226 6.566480 9 C s 336 -6.183230 13 C py 420 5.787522 19 H s 172 -5.316163 7 C s 199 4.008788 8 O s 92 3.968359 4 C px 253 -3.906743 10 N s 231 3.718001 9 C px Vector 268 Occ=0.000000D+00 E= 2.592115D+00 MO Center= 5.2D-01, 8.3D-01, 1.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.873723 7 C s 91 -6.964420 4 C s 334 5.925884 13 C s 226 -5.612089 9 C s 199 -4.279799 8 O s 400 4.233115 17 H s 420 3.418312 19 H s 361 -2.865202 14 O s 390 -2.606644 16 H s 149 -2.524416 6 C s Vector 269 Occ=0.000000D+00 E= 2.632049D+00 MO Center= 1.6D+00, 1.1D+00, 7.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.678092 7 C s 95 -3.849246 4 C s 390 -3.597067 16 H s 149 3.462988 6 C s 189 3.255552 7 C d 2 162 3.070691 6 C d 2 226 -3.012685 9 C s 200 -2.908292 8 O px 380 2.545542 15 H s 147 -2.375229 6 C py Vector 270 Occ=0.000000D+00 E= 2.701908D+00 MO Center= -5.9D-01, -1.3D+00, -3.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.503143 2 N s 10 -5.287846 1 O s 91 -5.227678 4 C s 334 4.903275 13 C s 118 4.647003 5 C s 253 4.262014 10 N s 280 -3.315783 11 O s 12 -3.076579 1 O py 39 -2.708131 2 N py 119 -2.308187 5 C px Vector 271 Occ=0.000000D+00 E= 2.718268D+00 MO Center= -2.0D-01, 8.9D-01, 6.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 -5.889310 12 O s 253 5.611605 10 N s 10 3.214209 1 O s 173 -2.911300 7 C px 255 2.815219 10 N py 257 -2.736643 10 N s 309 2.529599 12 O py 38 -2.485375 2 N px 227 -2.403125 9 C px 310 2.364369 12 O pz Vector 272 Occ=0.000000D+00 E= 2.723092D+00 MO Center= -1.5D+00, -5.5D-01, -3.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 7.602335 2 N s 149 6.264864 6 C s 95 -5.794109 4 C s 64 -5.694430 3 O s 253 -5.633356 10 N s 280 4.969369 11 O s 336 -4.470638 13 C py 65 -3.648943 3 O px 340 -3.213146 13 C py 91 -3.063315 4 C s Vector 273 Occ=0.000000D+00 E= 2.747087D+00 MO Center= -9.9D-01, 9.8D-01, 2.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.660253 4 C s 149 -8.976417 6 C s 172 -5.925786 7 C s 280 -5.897098 11 O s 254 -5.306105 10 N px 307 4.981909 12 O s 334 4.907715 13 C s 118 -4.804920 5 C s 227 4.524806 9 C px 256 -4.052955 10 N pz Vector 274 Occ=0.000000D+00 E= 2.782240D+00 MO Center= -3.1D-01, -1.1D+00, -2.1D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.535202 4 C s 149 -7.488085 6 C s 38 -5.426543 2 N px 10 4.695213 1 O s 64 -4.462097 3 O s 39 4.358766 2 N py 14 3.533490 1 O s 92 3.370009 4 C px 231 3.145177 9 C px 178 -2.949939 7 C py Vector 275 Occ=0.000000D+00 E= 2.822305D+00 MO Center= 1.8D-01, 2.8D-01, 2.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.151486 13 C s 95 -6.538827 4 C s 149 5.734360 6 C s 92 4.542760 4 C px 226 -4.439501 9 C s 39 3.391734 2 N py 93 -3.404032 4 C py 91 -3.380452 4 C s 38 -3.261662 2 N px 10 3.201693 1 O s Vector 276 Occ=0.000000D+00 E= 2.850007D+00 MO Center= -5.0D-02, -5.4D-02, 1.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.852860 10 N s 41 4.759678 2 N s 149 -4.473499 6 C s 334 3.765391 13 C s 95 2.709480 4 C s 226 -2.667703 9 C s 91 -2.249592 4 C s 390 -2.108265 16 H s 14 -2.052048 1 O s 284 -1.922539 11 O s Vector 277 Occ=0.000000D+00 E= 2.866566D+00 MO Center= -6.0D-01, -4.8D-01, -7.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.581255 2 N s 257 -6.218961 10 N s 68 -3.832150 3 O s 91 -3.837486 4 C s 95 3.818603 4 C s 149 -3.512631 6 C s 336 -3.329330 13 C py 284 2.809837 11 O s 340 2.513188 13 C py 97 2.445258 4 C py Vector 278 Occ=0.000000D+00 E= 2.929022D+00 MO Center= 1.6D+00, -3.2D-01, 4.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 -3.461910 2 N s 14 3.218386 1 O s 380 -3.224909 15 H s 334 -2.560297 13 C s 257 -2.465298 10 N s 390 -2.152795 16 H s 91 2.117894 4 C s 145 2.110171 6 C s 172 -1.913984 7 C s 120 -1.721816 5 C py Vector 279 Occ=0.000000D+00 E= 2.932940D+00 MO Center= 9.2D-01, -4.8D-01, 3.7D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.564694 10 N s 334 -2.646949 13 C s 95 -2.380582 4 C s 41 2.352764 2 N s 284 -1.983333 11 O s 361 1.730163 14 O s 68 -1.540235 3 O s 149 1.481052 6 C s 335 -1.431042 13 C px 243 -1.257663 9 C d 2 Vector 280 Occ=0.000000D+00 E= 3.007866D+00 MO Center= 9.6D-01, 3.9D-01, 3.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.713069 6 C s 95 4.334243 4 C s 226 -4.189211 9 C s 257 2.988211 10 N s 172 2.450877 7 C s 231 2.196582 9 C px 340 2.078105 13 C py 253 1.969593 10 N s 91 -1.770799 4 C s 334 1.739058 13 C s Vector 281 Occ=0.000000D+00 E= 3.011558D+00 MO Center= 8.1D-01, 3.3D-02, 4.8D-03, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.334424 4 C s 149 -5.005880 6 C s 340 3.928048 13 C py 226 -3.087849 9 C s 334 2.998809 13 C s 41 -2.661581 2 N s 14 2.553709 1 O s 173 -2.476658 7 C px 119 2.014820 5 C px 92 1.979546 4 C px Vector 282 Occ=0.000000D+00 E= 3.032529D+00 MO Center= 8.7D-01, -1.1D-01, 8.9D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.021013 7 C s 226 -4.195014 9 C s 334 -4.194946 13 C s 118 3.829004 5 C s 227 -2.577791 9 C px 92 -2.464838 4 C px 173 -2.401006 7 C px 146 2.377991 6 C px 257 2.217372 10 N s 95 -2.085882 4 C s Vector 283 Occ=0.000000D+00 E= 3.041141D+00 MO Center= 3.3D-01, 1.6D-01, -2.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.930306 13 C s 91 -5.036393 4 C s 145 -5.020186 6 C s 93 -4.190947 4 C py 120 3.040625 5 C py 227 2.326656 9 C px 118 2.295612 5 C s 172 -2.277981 7 C s 336 -2.123938 13 C py 174 -1.965972 7 C py Vector 284 Occ=0.000000D+00 E= 3.124588D+00 MO Center= 1.4D-01, -2.3D-02, 4.8D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.835382 6 C s 95 2.817683 4 C s 227 1.653435 9 C px 361 1.453241 14 O s 256 -1.175086 10 N pz 254 -1.169232 10 N px 231 1.086094 9 C px 90 -1.041885 4 C pz 336 1.033880 13 C py 284 -1.024805 11 O s Vector 285 Occ=0.000000D+00 E= 3.196910D+00 MO Center= 1.0D+00, -4.1D-01, 1.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.397715 7 C s 334 -3.334130 13 C s 146 2.745882 6 C px 199 -2.552524 8 O s 119 -2.449187 5 C px 340 2.364340 13 C py 91 -2.250756 4 C s 232 -2.049123 9 C py 253 1.996333 10 N s 42 -1.780006 2 N px Vector 286 Occ=0.000000D+00 E= 3.212536D+00 MO Center= 1.4D+00, -6.2D-01, 1.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.776616 6 C s 91 4.548774 4 C s 120 -4.332666 5 C py 118 -4.156122 5 C s 146 -3.901944 6 C px 257 2.547303 10 N s 336 2.389828 13 C py 93 2.294545 4 C py 172 -2.112625 7 C s 104 1.828383 4 C d -2 Vector 287 Occ=0.000000D+00 E= 3.242065D+00 MO Center= 9.9D-01, -2.1D-01, 2.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.787229 4 C s 334 -1.939809 13 C s 118 -1.771701 5 C s 257 1.669846 10 N s 145 1.512460 6 C s 93 1.346661 4 C py 120 -1.334099 5 C py 361 1.324042 14 O s 337 1.262996 13 C pz 336 1.241768 13 C py Vector 288 Occ=0.000000D+00 E= 3.293686D+00 MO Center= 3.2D-01, 1.2D-01, 3.6D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.178740 13 C s 226 -4.937780 9 C s 172 3.725692 7 C s 410 -2.841335 18 H s 228 2.763430 9 C py 149 2.582640 6 C s 336 2.382396 13 C py 95 -2.312025 4 C s 146 1.977345 6 C px 174 -1.968881 7 C py Vector 289 Occ=0.000000D+00 E= 3.355220D+00 MO Center= 5.3D-01, -3.4D-01, 1.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.039789 13 C s 410 -2.855681 18 H s 145 -2.499914 6 C s 335 -2.330659 13 C px 172 2.213094 7 C s 226 -2.194445 9 C s 37 -1.248758 2 N s 380 1.235709 15 H s 118 1.045608 5 C s 174 -0.987615 7 C py Vector 290 Occ=0.000000D+00 E= 3.385592D+00 MO Center= 1.1D+00, -4.6D-01, 1.8D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 3.035213 5 C s 410 -2.413621 18 H s 91 -1.971454 4 C s 146 1.800587 6 C px 335 -1.801814 13 C px 226 -1.700803 9 C s 145 -1.673981 6 C s 172 1.542283 7 C s 173 -1.398380 7 C px 120 1.287669 5 C py Vector 291 Occ=0.000000D+00 E= 3.398453D+00 MO Center= 3.8D-01, -4.4D-01, 3.7D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.193385 13 C s 336 4.717729 13 C py 145 -4.304664 6 C s 410 -3.682377 18 H s 174 -3.512398 7 C py 226 -3.508961 9 C s 228 3.404905 9 C py 227 3.190077 9 C px 229 2.841861 9 C pz 118 2.543313 5 C s Vector 292 Occ=0.000000D+00 E= 3.429537D+00 MO Center= 6.3D-01, -8.5D-02, 1.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.113591 4 C s 226 -2.758833 9 C s 37 -2.509415 2 N s 253 2.250985 10 N s 185 -1.100266 7 C d -2 97 -1.090494 4 C py 340 1.062844 13 C py 332 1.005945 13 C py 131 -0.990288 5 C d -2 89 -0.978434 4 C py Vector 293 Occ=0.000000D+00 E= 3.437831D+00 MO Center= 7.8D-01, -3.1D-01, 1.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 5.095571 13 C s 149 -3.615471 6 C s 95 3.493416 4 C s 226 -3.173006 9 C s 145 -3.045769 6 C s 93 -2.184101 4 C py 91 -2.069418 4 C s 232 1.907791 9 C py 178 -1.679336 7 C py 162 1.468214 6 C d 2 Vector 294 Occ=0.000000D+00 E= 3.459609D+00 MO Center= 8.8D-01, -2.4D-01, 1.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -4.409824 5 C s 91 4.121295 4 C s 92 2.618016 4 C px 119 2.135679 5 C px 390 1.694543 16 H s 95 1.577864 4 C s 172 -1.536485 7 C s 146 -1.522736 6 C px 149 -1.206001 6 C s 174 1.135377 7 C py Vector 295 Occ=0.000000D+00 E= 3.486657D+00 MO Center= 1.2D+00, -8.4D-01, 8.8D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -4.199748 9 C s 118 3.908644 5 C s 145 3.582321 6 C s 93 3.103034 4 C py 334 -2.887421 13 C s 173 -2.805453 7 C px 336 2.632496 13 C py 92 -2.062183 4 C px 380 -2.070992 15 H s 150 1.724194 6 C px Vector 296 Occ=0.000000D+00 E= 3.501571D+00 MO Center= 7.3D-01, -4.2D-01, 1.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.129277 5 C s 92 -2.985280 4 C px 93 2.739110 4 C py 336 2.680821 13 C py 41 1.797698 2 N s 410 -1.677496 18 H s 37 -1.667864 2 N s 39 -1.665123 2 N py 119 -1.546092 5 C px 150 -1.548787 6 C px Vector 297 Occ=0.000000D+00 E= 3.521450D+00 MO Center= 5.1D-01, -3.8D-02, 1.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -3.574695 4 C s 149 3.291188 6 C s 91 3.252552 4 C s 227 -2.971012 9 C px 173 -2.697983 7 C px 334 -2.639263 13 C s 337 -2.049728 13 C pz 253 -2.016378 10 N s 172 1.823291 7 C s 231 -1.739142 9 C px Vector 298 Occ=0.000000D+00 E= 3.546451D+00 MO Center= 5.1D-01, -3.0D-01, 3.5D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 337 2.404389 13 C pz 118 2.225419 5 C s 199 1.875561 8 O s 334 1.883302 13 C s 145 -1.835400 6 C s 162 1.806475 6 C d 2 131 1.666818 5 C d -2 91 -1.619411 4 C s 104 1.620725 4 C d -2 226 -1.624672 9 C s Vector 299 Occ=0.000000D+00 E= 3.562879D+00 MO Center= 6.2D-01, -1.2D-01, 1.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.126314 4 C s 118 -5.125353 5 C s 172 -3.904173 7 C s 334 3.405046 13 C s 119 2.787127 5 C px 146 -2.261854 6 C px 95 -2.217993 4 C s 92 2.152098 4 C px 149 2.034566 6 C s 410 -1.833004 18 H s Vector 300 Occ=0.000000D+00 E= 3.593539D+00 MO Center= 9.5D-01, -1.1D-01, 2.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.376076 6 C s 172 -3.674063 7 C s 199 3.028186 8 O s 173 -2.534817 7 C px 226 -2.346667 9 C s 253 2.133687 10 N s 41 1.753540 2 N s 124 -1.709660 5 C py 410 1.698919 18 H s 390 -1.649199 16 H s Vector 301 Occ=0.000000D+00 E= 3.613393D+00 MO Center= 1.0D+00, -9.7D-02, 2.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.509968 6 C s 95 4.411787 4 C s 228 -2.962230 9 C py 41 -2.722039 2 N s 174 2.695020 7 C py 172 -2.512222 7 C s 257 2.315984 10 N s 334 -1.732906 13 C s 203 -1.705849 8 O s 177 1.686502 7 C px Vector 302 Occ=0.000000D+00 E= 3.646713D+00 MO Center= 9.2D-01, -3.9D-02, 2.5D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.148869 6 C s 149 -4.015062 6 C s 95 3.819416 4 C s 172 -2.961235 7 C s 146 -2.705834 6 C px 174 1.814127 7 C py 178 -1.598404 7 C py 123 1.472371 5 C px 227 -1.474683 9 C px 177 1.453944 7 C px Vector 303 Occ=0.000000D+00 E= 3.684516D+00 MO Center= 8.7D-01, -4.1D-01, 8.9D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.497917 4 C s 95 -2.087802 4 C s 118 -2.066007 5 C s 149 1.947067 6 C s 336 1.673553 13 C py 227 1.384378 9 C px 335 -1.292715 13 C px 172 -1.270181 7 C s 410 -1.143257 18 H s 37 -1.062232 2 N s Vector 304 Occ=0.000000D+00 E= 3.691099D+00 MO Center= 3.0D-01, -9.5D-02, -1.7D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.217387 6 C s 95 3.938453 4 C s 91 -3.566782 4 C s 227 3.537581 9 C px 253 3.077301 10 N s 37 2.456275 2 N s 226 -2.411964 9 C s 337 2.228604 13 C pz 365 2.163192 14 O s 172 -2.112100 7 C s Vector 305 Occ=0.000000D+00 E= 3.693888D+00 MO Center= 1.2D+00, -1.3D-01, 2.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 2.909875 4 C px 226 2.767608 9 C s 145 -2.470173 6 C s 336 -2.377739 13 C py 149 2.095750 6 C s 91 1.854073 4 C s 95 -1.699954 4 C s 120 1.697458 5 C py 228 -1.693215 9 C py 93 -1.576752 4 C py Vector 306 Occ=0.000000D+00 E= 3.720307D+00 MO Center= 8.4D-01, -3.7D-01, 1.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -8.020876 6 C s 118 7.296148 5 C s 226 3.968410 9 C s 149 2.934766 6 C s 120 2.784815 5 C py 95 -2.448653 4 C s 146 2.396276 6 C px 91 -2.081365 4 C s 410 -1.637318 18 H s 177 -1.586289 7 C px Vector 307 Occ=0.000000D+00 E= 3.755555D+00 MO Center= 6.3D-01, -4.5D-01, 1.2D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.222136 5 C s 95 4.974265 4 C s 91 -4.734916 4 C s 149 -4.334876 6 C s 334 2.299537 13 C s 41 -2.169765 2 N s 340 2.154330 13 C py 226 -2.066900 9 C s 172 -2.049001 7 C s 231 1.799059 9 C px Vector 308 Occ=0.000000D+00 E= 3.761301D+00 MO Center= 7.0D-01, -1.8D-01, 1.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 6.098267 6 C s 118 -4.086402 5 C s 172 -2.784820 7 C s 146 -2.083049 6 C px 41 2.018453 2 N s 120 -1.892218 5 C py 174 1.640921 7 C py 257 1.536170 10 N s 149 -1.129209 6 C s 337 -1.114115 13 C pz Vector 309 Occ=0.000000D+00 E= 3.767606D+00 MO Center= 1.9D-02, 3.7D-02, -1.4D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 4.031597 13 C py 93 3.556449 4 C py 91 2.911416 4 C s 172 -2.839362 7 C s 227 2.809250 9 C px 92 -2.408777 4 C px 229 2.109187 9 C pz 228 1.872249 9 C py 120 -1.801297 5 C py 174 -1.805860 7 C py Vector 310 Occ=0.000000D+00 E= 3.786926D+00 MO Center= 2.9D-01, -2.3D-01, -1.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.806484 13 C s 226 -5.156705 9 C s 337 3.942401 13 C pz 410 -3.627531 18 H s 149 -3.602699 6 C s 95 3.253516 4 C s 361 2.709468 14 O s 91 -2.267847 4 C s 333 1.938488 13 C pz 231 1.548825 9 C px Vector 311 Occ=0.000000D+00 E= 3.808313D+00 MO Center= 5.2D-01, 3.8D-03, 2.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.582103 5 C s 172 -6.557969 7 C s 92 -5.668678 4 C px 336 4.970951 13 C py 227 3.870037 9 C px 119 -2.903534 5 C px 145 2.223717 6 C s 93 1.947493 4 C py 229 1.897666 9 C pz 226 -1.850701 9 C s Vector 312 Occ=0.000000D+00 E= 3.830489D+00 MO Center= 6.6D-01, -6.6D-01, -1.7D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.564709 4 C s 172 2.578969 7 C s 118 -2.375416 5 C s 334 -1.915964 13 C s 174 -1.721010 7 C py 149 -1.610902 6 C s 147 -1.520213 6 C py 410 1.496358 18 H s 226 -1.477483 9 C s 120 -1.463995 5 C py Vector 313 Occ=0.000000D+00 E= 3.833892D+00 MO Center= 3.1D-01, -1.6D-01, 6.0D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.704735 4 C s 334 -2.844741 13 C s 336 2.789090 13 C py 227 2.443741 9 C px 172 -2.349133 7 C s 93 2.144421 4 C py 41 -1.502120 2 N s 410 1.493565 18 H s 118 -1.257421 5 C s 175 1.145370 7 C pz Vector 314 Occ=0.000000D+00 E= 3.855997D+00 MO Center= 7.2D-01, -4.2D-01, 5.9D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -6.948289 9 C s 91 6.690378 4 C s 172 4.313000 7 C s 119 3.206514 5 C px 41 -2.671438 2 N s 227 -2.676016 9 C px 145 -2.521092 6 C s 173 -2.445551 7 C px 92 1.978354 4 C px 147 1.971907 6 C py Vector 315 Occ=0.000000D+00 E= 3.868597D+00 MO Center= 5.7D-01, 4.2D-01, 2.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.070026 7 C s 226 -7.012551 9 C s 145 -6.210435 6 C s 334 5.761021 13 C s 118 4.634055 5 C s 174 -3.815900 7 C py 228 2.969824 9 C py 410 -2.421384 18 H s 92 -2.405811 4 C px 146 2.410245 6 C px Vector 316 Occ=0.000000D+00 E= 3.919213D+00 MO Center= 1.3D+00, 2.0D-01, 3.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.400706 4 C s 172 2.336847 7 C s 334 -2.116579 13 C s 226 -1.665110 9 C s 227 -1.458984 9 C px 118 -1.333309 5 C s 173 -1.238444 7 C px 149 1.161641 6 C s 95 -1.042573 4 C s 120 -0.987381 5 C py Vector 317 Occ=0.000000D+00 E= 3.931151D+00 MO Center= 8.3D-01, -1.3D-04, 2.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -6.146892 9 C s 145 -6.092223 6 C s 334 6.032696 13 C s 172 5.852951 7 C s 118 5.653464 5 C s 91 -3.451907 4 C s 174 -3.204938 7 C py 228 2.875699 9 C py 146 2.782825 6 C px 390 -2.730266 16 H s Vector 318 Occ=0.000000D+00 E= 3.964740D+00 MO Center= 8.6D-01, 6.5D-01, 4.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.173704 13 C s 95 3.397046 4 C s 149 -2.953806 6 C s 91 -2.033233 4 C s 172 -1.899825 7 C s 173 1.672163 7 C px 231 1.641036 9 C px 118 1.563656 5 C s 199 -1.558356 8 O s 150 1.387962 6 C px Vector 319 Occ=0.000000D+00 E= 3.981716D+00 MO Center= 2.3D-01, -4.9D-01, -5.2D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.182695 6 C s 95 3.141401 4 C s 334 2.318172 13 C s 172 2.232347 7 C s 91 -1.762832 4 C s 145 -1.762308 6 C s 335 1.752630 13 C px 108 1.495125 4 C d 2 226 -1.244252 9 C s 118 1.185910 5 C s Vector 320 Occ=0.000000D+00 E= 4.012576D+00 MO Center= -3.1D-01, -5.7D-01, -2.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.182996 6 C s 95 3.091063 4 C s 227 1.885154 9 C px 226 -1.862808 9 C s 336 1.850998 13 C py 334 1.831733 13 C s 91 1.649551 4 C s 173 1.549911 7 C px 41 -1.463703 2 N s 253 1.346802 10 N s Vector 321 Occ=0.000000D+00 E= 4.013865D+00 MO Center= 1.1D-01, 4.7D-01, 2.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -3.757553 9 C s 172 3.694233 7 C s 95 3.521210 4 C s 149 -3.477986 6 C s 118 2.806771 5 C s 91 -2.131358 4 C s 119 -2.084734 5 C px 145 -2.057460 6 C s 232 1.853341 9 C py 227 -1.808223 9 C px Vector 322 Occ=0.000000D+00 E= 4.035695D+00 MO Center= 2.3D-01, -2.5D-01, -2.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.076632 4 C s 149 -4.071652 6 C s 226 3.751038 9 C s 334 -3.376177 13 C s 162 3.094240 6 C d 2 232 2.875488 9 C py 380 2.365039 15 H s 91 2.348993 4 C s 135 2.262062 5 C d 2 145 2.160813 6 C s Vector 323 Occ=0.000000D+00 E= 4.082849D+00 MO Center= -6.0D-01, 3.1D-01, -9.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.544282 13 C s 227 2.667145 9 C px 91 2.347622 4 C s 226 -2.071407 9 C s 253 1.843876 10 N s 229 1.757595 9 C pz 149 1.684130 6 C s 95 -1.579477 4 C s 119 1.459250 5 C px 172 -1.456531 7 C s Vector 324 Occ=0.000000D+00 E= 4.086959D+00 MO Center= 6.5D-01, 2.1D-01, 2.5D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -3.424309 13 C s 118 3.167949 5 C s 227 -2.882179 9 C px 173 -2.833220 7 C px 147 2.590564 6 C py 95 -2.548141 4 C s 149 2.549382 6 C s 203 2.103089 8 O s 239 1.928466 9 C d -2 340 -1.774378 13 C py Vector 325 Occ=0.000000D+00 E= 4.102569D+00 MO Center= 1.6D+00, -3.8D-01, 2.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 2.566874 6 C s 226 2.115389 9 C s 118 -1.852354 5 C s 172 -1.766705 7 C s 173 1.393808 7 C px 147 -1.186295 6 C py 390 -1.166518 16 H s 380 -1.087257 15 H s 149 -1.066934 6 C s 257 0.980254 10 N s Vector 326 Occ=0.000000D+00 E= 4.112221D+00 MO Center= 1.5D+00, -4.5D-01, 1.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 2.658255 7 C s 145 -2.391632 6 C s 41 1.653241 2 N s 118 1.636609 5 C s 92 -1.601782 4 C px 334 -1.594209 13 C s 380 1.560816 15 H s 93 1.240139 4 C py 116 1.100775 5 C py 226 -1.092602 9 C s Vector 327 Occ=0.000000D+00 E= 4.126413D+00 MO Center= 2.8D-01, 2.1D-01, -8.5D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.891434 6 C s 95 5.356908 4 C s 334 -3.736082 13 C s 227 -1.906265 9 C px 340 1.909819 13 C py 178 -1.788732 7 C py 231 1.749952 9 C px 93 1.648891 4 C py 390 -1.653471 16 H s 92 -1.626981 4 C px Vector 328 Occ=0.000000D+00 E= 4.155572D+00 MO Center= 1.6D+00, -1.5D+00, 4.1D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.318409 6 C s 95 -2.100642 4 C s 334 1.213844 13 C s 253 -1.104645 10 N s 177 -1.099035 7 C px 227 -1.007065 9 C px 93 -0.892807 4 C py 385 -0.878550 15 H pz 97 -0.864006 4 C py 173 -0.837362 7 C px Vector 329 Occ=0.000000D+00 E= 4.168344D+00 MO Center= 8.0D-01, -4.9D-01, 8.7D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.347485 6 C s 95 -2.335713 4 C s 257 -2.255549 10 N s 173 -1.817387 7 C px 227 -1.778437 9 C px 253 -1.714830 10 N s 118 -1.661638 5 C s 226 1.640039 9 C s 177 -1.593248 7 C px 91 1.562399 4 C s Vector 330 Occ=0.000000D+00 E= 4.203729D+00 MO Center= 1.2D+00, 4.5D-01, 4.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 -3.816474 7 C s 91 3.606282 4 C s 226 2.961020 9 C s 334 -2.781371 13 C s 95 -2.705985 4 C s 228 -2.595835 9 C py 257 2.525821 10 N s 37 -2.440736 2 N s 149 2.325490 6 C s 118 -1.903116 5 C s Vector 331 Occ=0.000000D+00 E= 4.243000D+00 MO Center= -2.9D-01, 2.5D-01, -4.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.929878 4 C s 118 -3.187206 5 C s 334 -3.075271 13 C s 149 2.631688 6 C s 95 -2.437002 4 C s 253 2.364520 10 N s 228 -1.923500 9 C py 37 -1.683786 2 N s 145 1.649347 6 C s 172 1.612574 7 C s Vector 332 Occ=0.000000D+00 E= 4.278294D+00 MO Center= 4.0D-01, -1.3D-01, 9.3D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.016884 6 C s 91 2.346555 4 C s 334 -2.191531 13 C s 335 -1.990963 13 C px 41 -1.795587 2 N s 172 -1.582148 7 C s 337 -1.510495 13 C pz 93 1.474135 4 C py 37 1.321556 2 N s 174 1.322178 7 C py Vector 333 Occ=0.000000D+00 E= 4.299726D+00 MO Center= 4.8D-01, 3.9D-01, -8.4D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.038048 7 C s 226 -6.338548 9 C s 91 -3.029461 4 C s 380 2.404416 15 H s 334 2.330425 13 C s 335 2.276914 13 C px 41 2.261408 2 N s 145 -2.081135 6 C s 199 -1.935460 8 O s 95 -1.710368 4 C s Vector 334 Occ=0.000000D+00 E= 4.354675D+00 MO Center= 1.2D+00, 7.2D-01, 5.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.379541 6 C s 95 4.207981 4 C s 145 -3.368274 6 C s 150 2.072109 6 C px 178 -2.033830 7 C py 401 -1.967245 17 H s 118 1.922344 5 C s 203 1.908550 8 O s 231 1.793451 9 C px 162 -1.728094 6 C d 2 Vector 335 Occ=0.000000D+00 E= 4.364947D+00 MO Center= 1.9D-01, -5.8D-01, -1.5D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.338913 6 C s 118 -6.617486 5 C s 172 -5.797684 7 C s 334 -5.574871 13 C s 226 5.218724 9 C s 91 4.412639 4 C s 174 2.846131 7 C py 146 -2.592043 6 C px 228 -2.551325 9 C py 120 -2.469086 5 C py Vector 336 Occ=0.000000D+00 E= 4.392281D+00 MO Center= 6.1D-01, 3.1D-01, 2.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.446263 6 C s 95 4.554608 4 C s 149 -4.190186 6 C s 118 -3.584335 5 C s 390 -3.024817 16 H s 162 2.776638 6 C d 2 91 2.248768 4 C s 185 -2.060249 7 C d -2 120 -1.950690 5 C py 93 1.894477 4 C py Vector 337 Occ=0.000000D+00 E= 4.418578D+00 MO Center= -7.4D-01, 6.8D-01, -9.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.587619 6 C s 95 5.392946 4 C s 118 -4.600189 5 C s 226 4.488887 9 C s 91 2.777782 4 C s 173 2.475212 7 C px 172 -2.305366 7 C s 334 -2.180074 13 C s 177 1.955968 7 C px 421 -1.909084 19 H s Vector 338 Occ=0.000000D+00 E= 4.428424D+00 MO Center= 8.4D-01, -7.2D-01, -1.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.292288 7 C s 118 4.478361 5 C s 119 -3.730333 5 C px 92 -3.282715 4 C px 145 -3.114178 6 C s 147 -2.827840 6 C py 91 -2.691166 4 C s 336 2.208769 13 C py 226 -2.092360 9 C s 93 1.711340 4 C py Vector 339 Occ=0.000000D+00 E= 4.452602D+00 MO Center= 9.5D-01, -1.2D-01, -8.8D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.294611 4 C s 173 -5.205318 7 C px 226 -4.723458 9 C s 147 4.655617 6 C py 119 3.671706 5 C px 145 3.214018 6 C s 174 2.984852 7 C py 227 -2.893242 9 C px 118 -2.251555 5 C s 365 2.193744 14 O s Vector 340 Occ=0.000000D+00 E= 4.500687D+00 MO Center= -8.9D-01, -9.8D-02, 2.6D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 7.700136 13 C py 91 6.794405 4 C s 93 4.812407 4 C py 95 -3.973471 4 C s 227 3.651568 9 C px 149 3.333624 6 C s 335 -3.235350 13 C px 120 -2.326618 5 C py 172 -2.274775 7 C s 92 -2.156810 4 C px Vector 341 Occ=0.000000D+00 E= 4.537851D+00 MO Center= 9.5D-01, 2.3D-01, 3.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.693848 5 C s 145 -4.657712 6 C s 173 -4.469443 7 C px 147 4.063744 6 C py 226 -4.076275 9 C s 172 3.677191 7 C s 227 -3.576774 9 C px 119 2.746484 5 C px 120 2.675056 5 C py 174 2.348543 7 C py Vector 342 Occ=0.000000D+00 E= 4.624981D+00 MO Center= -5.5D-02, -2.2D-01, 1.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 2.958341 4 C px 336 -2.479455 13 C py 173 -2.396627 7 C px 119 2.382260 5 C px 177 -1.818840 7 C px 227 -1.781699 9 C px 258 -1.780853 10 N px 93 -1.721533 4 C py 147 1.582810 6 C py 311 1.579446 12 O s Vector 343 Occ=0.000000D+00 E= 4.657507D+00 MO Center= -1.6D-01, 5.7D-02, 1.7D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.502120 13 C s 145 -2.643234 6 C s 119 2.358545 5 C px 95 -2.215969 4 C s 284 2.181919 11 O s 149 2.137003 6 C s 185 -1.978296 7 C d -2 14 -1.892987 1 O s 227 1.786086 9 C px 93 -1.750308 4 C py Vector 344 Occ=0.000000D+00 E= 4.697693D+00 MO Center= -4.0D-02, -3.6D-01, -3.3D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.442150 6 C s 95 2.026490 4 C s 149 -2.036258 6 C s 336 1.908923 13 C py 231 1.890850 9 C px 390 -1.870619 16 H s 14 1.548605 1 O s 42 -1.541935 2 N px 150 1.406059 6 C px 334 -1.403230 13 C s Vector 345 Occ=0.000000D+00 E= 4.761953D+00 MO Center= 7.3D-01, -8.5D-01, 1.1D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.800903 5 C s 95 5.045988 4 C s 149 -4.998915 6 C s 145 -4.266823 6 C s 91 -4.209600 4 C s 380 -3.727723 15 H s 131 -2.517946 5 C d -2 174 -2.253527 7 C py 178 -2.079772 7 C py 162 -1.944587 6 C d 2 Vector 346 Occ=0.000000D+00 E= 4.898909D+00 MO Center= 3.5D-01, 6.4D-01, 4.2D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 5.998093 9 C s 253 -3.949986 10 N s 145 -3.064439 6 C s 91 2.306241 4 C s 150 -2.233389 6 C px 334 -2.173243 13 C s 390 2.100019 16 H s 257 -1.971936 10 N s 149 1.919789 6 C s 95 -1.820526 4 C s Vector 347 Occ=0.000000D+00 E= 4.901180D+00 MO Center= -5.4D-01, -8.9D-01, -2.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.832154 4 C s 37 -3.665769 2 N s 95 -3.390532 4 C s 149 3.044583 6 C s 226 -2.882206 9 C s 253 2.718101 10 N s 334 -1.512079 13 C s 89 -1.489903 4 C py 39 -1.419022 2 N py 340 -1.236365 13 C py Vector 348 Occ=0.000000D+00 E= 5.029372D+00 MO Center= -4.6D-01, 7.3D-01, 2.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.116757 9 C s 334 -2.257920 13 C s 91 1.798041 4 C s 145 1.442492 6 C s 253 -1.387339 10 N s 149 1.068586 6 C s 337 -1.010210 13 C pz 118 -0.984712 5 C s 120 -0.968991 5 C py 124 -0.900404 5 C py Vector 349 Occ=0.000000D+00 E= 5.039062D+00 MO Center= -6.5D-01, -1.6D+00, -4.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.714283 4 C s 149 -1.658153 6 C s 226 -1.060045 9 C s 172 0.892728 7 C s 48 0.858758 2 N d 1 53 -0.828648 2 N d 1 37 -0.726854 2 N s 178 -0.598785 7 C py 91 0.594881 4 C s 231 0.580722 9 C px Vector 350 Occ=0.000000D+00 E= 5.053172D+00 MO Center= 6.6D-01, -3.5D-01, 2.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.101354 6 C s 334 -3.941665 13 C s 91 2.122367 4 C s 174 2.128439 7 C py 149 1.788843 6 C s 228 -1.655560 9 C py 226 1.537693 9 C s 172 -1.356095 7 C s 257 1.336729 10 N s 150 1.305411 6 C px Vector 351 Occ=0.000000D+00 E= 5.068400D+00 MO Center= -6.7D-01, -2.6D-01, -4.8D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.016521 9 C s 95 1.955895 4 C s 172 -1.924086 7 C s 149 -1.900052 6 C s 253 -0.833609 10 N s 227 0.783869 9 C px 334 0.765294 13 C s 37 0.740299 2 N s 92 0.714339 4 C px 91 -0.705218 4 C s Vector 352 Occ=0.000000D+00 E= 5.073308D+00 MO Center= -3.9D-01, 5.5D-02, 1.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.683490 7 C s 226 -1.231758 9 C s 145 -1.039105 6 C s 410 0.994981 18 H s 227 -0.871842 9 C px 334 -0.845827 13 C s 411 0.730333 18 H s 124 0.699670 5 C py 232 0.659199 9 C py 173 -0.626380 7 C px Vector 353 Occ=0.000000D+00 E= 5.189572D+00 MO Center= 1.1D+00, 1.6D+00, 9.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.605563 4 C s 149 -2.390264 6 C s 340 1.172707 13 C py 198 1.106754 8 O pz 179 -1.091777 7 C pz 311 -0.926287 12 O s 177 0.885894 7 C px 194 -0.886653 8 O pz 233 0.889325 9 C pz 202 -0.841850 8 O pz Vector 354 Occ=0.000000D+00 E= 5.206340D+00 MO Center= 5.3D-01, -1.3D+00, -1.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.168121 5 C s 226 -1.601005 9 C s 14 1.502908 1 O s 145 -1.409744 6 C s 124 -1.318168 5 C py 336 1.304888 13 C py 334 -1.145908 13 C s 332 1.100919 13 C py 68 -1.081617 3 O s 91 1.046402 4 C s Vector 355 Occ=0.000000D+00 E= 5.219835D+00 MO Center= -1.2D-01, -4.1D-01, 1.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.556240 6 C s 95 2.442848 4 C s 231 1.225634 9 C px 233 1.083543 9 C pz 9 0.954992 1 O pz 179 -0.847653 7 C pz 5 -0.778524 1 O pz 178 -0.770829 7 C py 306 -0.638400 12 O pz 336 -0.622668 13 C py Vector 356 Occ=0.000000D+00 E= 5.223623D+00 MO Center= 1.7D-01, -1.9D-01, 1.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.387722 4 C s 311 -1.345492 12 O s 149 -1.254273 6 C s 336 1.217605 13 C py 226 -1.076369 9 C s 341 1.066919 13 C pz 259 1.042781 10 N py 143 -0.995374 6 C py 92 -0.974392 4 C px 91 0.946692 4 C s Vector 357 Occ=0.000000D+00 E= 5.228811D+00 MO Center= -3.4D-01, 1.2D-01, 2.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.747640 4 C s 149 -2.696244 6 C s 226 -1.386998 9 C s 336 1.099834 13 C py 91 1.042457 4 C s 178 -0.962126 7 C py 92 -0.956586 4 C px 37 -0.861035 2 N s 9 -0.837501 1 O pz 253 0.805668 10 N s Vector 358 Occ=0.000000D+00 E= 5.239395D+00 MO Center= -9.0D-01, -1.1D+00, -3.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.852483 4 C s 149 -2.718233 6 C s 68 1.653643 3 O s 226 -1.416957 9 C s 42 1.400638 2 N px 91 1.397088 4 C s 336 1.253513 13 C py 232 1.156297 9 C py 177 1.098174 7 C px 124 1.049792 5 C py Vector 359 Occ=0.000000D+00 E= 5.247622D+00 MO Center= -1.5D+00, -8.9D-01, -4.5D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.280264 4 C s 149 -4.283483 6 C s 178 -1.783948 7 C py 68 1.551892 3 O s 232 1.461186 9 C py 118 -1.362837 5 C s 177 1.326795 7 C px 231 1.303648 9 C px 41 -1.295608 2 N s 284 1.283063 11 O s Vector 360 Occ=0.000000D+00 E= 5.262473D+00 MO Center= -1.2D+00, 1.1D+00, 1.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.161253 3 O s 42 1.776390 2 N px 14 -1.292632 1 O s 336 1.050560 13 C py 258 0.972204 10 N px 311 -0.957326 12 O s 41 -0.910684 2 N s 279 0.890240 11 O pz 123 0.868900 5 C px 96 -0.836314 4 C px Vector 361 Occ=0.000000D+00 E= 5.267963D+00 MO Center= -1.6D-01, 1.8D+00, 8.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 2.907630 12 O s 149 -1.894216 6 C s 259 -1.870407 10 N py 260 -1.766935 10 N pz 95 1.747708 4 C s 226 -1.711270 9 C s 253 1.640098 10 N s 284 -1.522650 11 O s 91 1.315978 4 C s 227 1.306065 9 C px Vector 362 Occ=0.000000D+00 E= 5.284373D+00 MO Center= 3.4D-01, -2.1D+00, -3.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.268297 6 C s 95 4.921173 4 C s 14 -3.470201 1 O s 43 -3.017319 2 N py 68 2.358569 3 O s 123 2.004719 5 C px 177 1.834559 7 C px 232 1.834088 9 C py 42 1.814111 2 N px 97 1.797785 4 C py Vector 363 Occ=0.000000D+00 E= 5.317347D+00 MO Center= -7.7D-01, -1.4D+00, -5.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.516876 6 C s 95 -3.146055 4 C s 41 -2.987133 2 N s 68 1.904988 3 O s 37 1.642736 2 N s 104 -1.599115 4 C d -2 380 -1.549496 15 H s 177 -1.369917 7 C px 226 1.369736 9 C s 42 1.281540 2 N px Vector 364 Occ=0.000000D+00 E= 5.337452D+00 MO Center= -4.4D-01, 6.9D-01, 2.2D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 2.485027 11 O s 258 1.817958 10 N px 257 -1.794228 10 N s 118 1.772546 5 C s 226 -1.673897 9 C s 91 -1.486412 4 C s 93 -1.313945 4 C py 145 -1.268035 6 C s 336 -1.259069 13 C py 340 1.233921 13 C py Vector 365 Occ=0.000000D+00 E= 5.343512D+00 MO Center= -6.9D-01, 7.4D-01, 1.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.761121 4 C s 284 4.244127 11 O s 149 -3.859012 6 C s 257 -3.482127 10 N s 340 3.359064 13 C py 258 2.961532 10 N px 91 2.311520 4 C s 177 2.100791 7 C px 226 2.089359 9 C s 172 -2.064496 7 C s Vector 366 Occ=0.000000D+00 E= 5.389980D+00 MO Center= 1.2D-01, -3.4D-01, 4.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.990976 10 N s 143 1.945980 6 C py 115 1.799554 5 C px 149 -1.621232 6 C s 41 -1.592844 2 N s 169 -1.594142 7 C px 88 1.573331 4 C px 223 -1.578712 9 C px 95 1.475645 4 C s 173 -1.232629 7 C px Vector 367 Occ=0.000000D+00 E= 5.411496D+00 MO Center= -8.6D-01, 2.3D-01, -1.4D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -2.737363 3 O s 41 2.575135 2 N s 336 -2.131086 13 C py 340 2.129555 13 C py 42 -2.068894 2 N px 91 -1.543769 4 C s 339 1.440450 13 C px 358 -1.258641 14 O px 93 -1.224951 4 C py 412 1.162596 18 H s Vector 368 Occ=0.000000D+00 E= 5.651959D+00 MO Center= -6.1D-01, 6.0D-01, 2.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.056162 13 C s 95 2.885875 4 C s 257 -2.420128 10 N s 41 -2.360231 2 N s 149 -2.370220 6 C s 228 1.983983 9 C py 232 1.728936 9 C py 93 -1.702232 4 C py 255 1.588589 10 N py 50 -1.351730 2 N d -2 Vector 369 Occ=0.000000D+00 E= 5.674684D+00 MO Center= -7.7D-01, 5.2D-01, -1.5D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.403723 10 N s 149 -1.918503 6 C s 311 -1.909724 12 O s 172 -1.731098 7 C s 231 1.697778 9 C px 173 1.525473 7 C px 95 1.503029 4 C s 227 1.461735 9 C px 54 -1.331048 2 N d 2 266 -1.315339 10 N d -2 Vector 370 Occ=0.000000D+00 E= 5.691031D+00 MO Center= -6.0D-01, -3.9D-01, -1.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.194655 2 N s 93 2.091626 4 C py 39 1.857941 2 N py 172 1.760378 7 C s 255 1.527661 10 N py 50 1.510689 2 N d -2 97 1.484839 4 C py 257 -1.413898 10 N s 95 1.379015 4 C s 149 -1.355564 6 C s Vector 371 Occ=0.000000D+00 E= 5.726236D+00 MO Center= -8.5D-01, 1.4D-01, -1.1D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.725949 9 C s 118 -1.851739 5 C s 334 -1.606589 13 C s 257 -1.566425 10 N s 41 1.524852 2 N s 91 1.523528 4 C s 361 -1.497593 14 O s 341 1.434942 13 C pz 365 1.400178 14 O s 360 -1.376529 14 O pz Vector 372 Occ=0.000000D+00 E= 5.749531D+00 MO Center= -4.6D-01, -9.2D-01, -2.0D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.336030 13 C s 54 2.180090 2 N d 2 108 1.819618 4 C d 2 14 -1.778782 1 O s 311 -1.750024 12 O s 257 1.674214 10 N s 104 1.531082 4 C d -2 226 1.387009 9 C s 68 1.311911 3 O s 335 1.288095 13 C px Vector 373 Occ=0.000000D+00 E= 5.837969D+00 MO Center= 1.6D+00, 1.4D+00, 9.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.168065 4 C s 149 -3.868493 6 C s 199 -3.724595 8 O s 257 -3.044862 10 N s 232 2.602479 9 C py 178 -2.001140 7 C py 334 -1.865328 13 C s 172 1.815311 7 C s 91 1.783201 4 C s 174 1.685878 7 C py Vector 374 Occ=0.000000D+00 E= 6.193980D+00 MO Center= -8.4D-01, -1.5D-02, -1.1D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.027585 4 C s 95 -3.055172 4 C s 149 2.699441 6 C s 336 2.451541 13 C py 37 -1.899375 2 N s 420 -1.604579 19 H s 257 1.498481 10 N s 253 -1.391193 10 N s 334 -1.366731 13 C s 340 -1.365313 13 C py Vector 375 Occ=0.000000D+00 E= 6.213738D+00 MO Center= -7.2D-01, 1.1D+00, -1.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.270852 9 C s 253 -2.528321 10 N s 334 -2.528576 13 C s 336 -2.476283 13 C py 41 2.417205 2 N s 95 -2.316282 4 C s 257 2.204786 10 N s 280 2.039633 11 O s 149 1.965325 6 C s 227 -1.908756 9 C px Vector 376 Occ=0.000000D+00 E= 6.246126D+00 MO Center= -8.4D-01, -8.9D-01, -3.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.993132 4 C s 37 2.889094 2 N s 149 -2.848952 6 C s 41 -2.483769 2 N s 91 -2.313910 4 C s 253 -2.170880 10 N s 64 -1.905896 3 O s 226 1.903710 9 C s 10 -1.823288 1 O s 257 1.634899 10 N s Vector 377 Occ=0.000000D+00 E= 6.348233D+00 MO Center= 2.0D+00, 1.5D+00, 1.1D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.713145 6 C s 95 2.515327 4 C s 196 -1.971370 8 O px 185 -1.847283 7 C d -2 162 1.626982 6 C d 2 390 -1.527992 16 H s 227 -1.289858 9 C px 172 1.264037 7 C s 177 1.265440 7 C px 170 -1.146497 7 C py Vector 378 Occ=0.000000D+00 E= 6.504427D+00 MO Center= -7.5D-01, 1.9D+00, 6.8D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 3.206506 12 O s 280 -2.613227 11 O s 311 -2.466130 12 O s 227 2.038179 9 C px 284 1.835368 11 O s 334 1.684992 13 C s 172 -1.615271 7 C s 254 -1.568776 10 N px 258 1.490823 10 N px 250 -1.479762 10 N px Vector 379 Occ=0.000000D+00 E= 6.519108D+00 MO Center= -9.5D-01, -2.2D+00, -6.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -3.117694 3 O s 334 3.040076 13 C s 10 2.914343 1 O s 118 -2.196811 5 C s 38 -2.048849 2 N px 92 2.041668 4 C px 14 -1.959199 1 O s 68 1.930670 3 O s 34 -1.838313 2 N px 93 -1.557830 4 C py Vector 380 Occ=0.000000D+00 E= 6.930970D+00 MO Center= -3.8D-01, -3.4D+00, -7.9D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.862944 1 O d 1 20 -0.435656 1 O d 0 26 -0.424248 1 O d 1 41 -0.395946 2 N s 73 0.360667 3 O d -1 19 -0.321056 1 O d -1 91 0.279491 4 C s 337 0.257659 13 C pz 365 0.229393 14 O s 18 0.222506 1 O d -2 Vector 381 Occ=0.000000D+00 E= 6.942890D+00 MO Center= -2.8D-01, 2.9D+00, 1.3D+00, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 0.855677 13 C s 318 -0.704507 12 O d 1 257 -0.655519 10 N s 319 -0.606368 12 O d 2 149 0.566104 6 C s 228 0.537079 9 C py 95 -0.425491 4 C s 254 -0.421341 10 N px 316 -0.405713 12 O d -1 323 0.347874 12 O d 1 Vector 382 Occ=0.000000D+00 E= 6.961416D+00 MO Center= -1.7D+00, -2.5D+00, -9.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.563293 6 C s 95 -1.237724 4 C s 73 -0.996938 3 O d -1 92 0.676065 4 C px 231 -0.678207 9 C px 336 -0.668791 13 C py 226 0.616907 9 C s 178 0.580788 7 C py 257 -0.576968 10 N s 118 -0.549389 5 C s Vector 383 Occ=0.000000D+00 E= 6.994638D+00 MO Center= -1.4D+00, 2.1D+00, 1.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 -0.813320 13 C py 149 0.801713 6 C s 95 -0.714906 4 C s 336 -0.632689 13 C py 290 0.627999 11 O d 0 289 0.529950 11 O d -1 365 -0.521459 14 O s 421 0.496631 19 H s 118 -0.482826 5 C s 97 0.473460 4 C py Vector 384 Occ=0.000000D+00 E= 7.021650D+00 MO Center= -9.4D-01, -1.8D+00, -5.3D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.425229 13 C s 41 -1.245713 2 N s 93 -0.941702 4 C py 118 -0.934340 5 C s 257 -0.814147 10 N s 226 0.670442 9 C s 380 0.635225 15 H s 232 0.588249 9 C py 336 -0.573565 13 C py 74 -0.556543 3 O d 0 Vector 385 Occ=0.000000D+00 E= 7.026705D+00 MO Center= 8.8D-02, 1.8D+00, 1.0D+00, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.773289 7 C s 257 1.239054 10 N s 227 -1.179440 9 C px 280 1.043534 11 O s 336 -0.991659 13 C py 229 -0.915986 9 C pz 254 0.914362 10 N px 228 -0.825271 9 C py 226 -0.695219 9 C s 173 -0.689307 7 C px Vector 386 Occ=0.000000D+00 E= 7.041228D+00 MO Center= 1.8D+00, 1.6D+00, 1.2D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 210 0.795461 8 O d 1 208 0.574689 8 O d -1 226 -0.519074 9 C s 215 -0.496162 8 O d 1 311 0.450344 12 O s 211 0.410637 8 O d 2 118 -0.373493 5 C s 213 -0.354219 8 O d -1 172 0.342799 7 C s 38 -0.337526 2 N px Vector 387 Occ=0.000000D+00 E= 7.054929D+00 MO Center= -9.1D-01, -2.2D+00, -7.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.392756 5 C s 172 1.561934 7 C s 227 -1.541290 9 C px 145 -1.452627 6 C s 10 -1.331332 1 O s 38 1.254250 2 N px 64 1.230791 3 O s 91 -1.229387 4 C s 334 -1.174634 13 C s 336 -1.118263 13 C py Vector 388 Occ=0.000000D+00 E= 7.085777D+00 MO Center= -1.3D+00, 1.8D+00, 5.6D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 2.993253 13 C py 226 -2.035339 9 C s 93 1.879931 4 C py 91 1.294596 4 C s 172 1.271148 7 C s 92 -1.244346 4 C px 307 -1.128366 12 O s 118 1.037894 5 C s 335 -0.960997 13 C px 284 -0.938104 11 O s Vector 389 Occ=0.000000D+00 E= 7.105800D+00 MO Center= 1.6D+00, 1.9D+00, 1.2D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 0.796884 5 C s 149 0.731386 6 C s 95 -0.704839 4 C s 209 -0.682519 8 O d 0 208 -0.566186 8 O d -1 334 -0.532743 13 C s 172 0.494230 7 C s 145 -0.468058 6 C s 92 -0.465543 4 C px 214 0.462329 8 O d 0 Vector 390 Occ=0.000000D+00 E= 7.118930D+00 MO Center= -8.8D-01, -2.1D+00, -5.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.721303 1 O d -1 336 -0.643906 13 C py 75 0.597211 3 O d 1 226 0.589246 9 C s 24 -0.508286 1 O d -1 337 -0.502568 13 C pz 91 -0.488603 4 C s 93 -0.477425 4 C py 334 0.438542 13 C s 80 -0.427085 3 O d 1 Vector 391 Occ=0.000000D+00 E= 7.122302D+00 MO Center= -9.8D-01, 1.5D+00, 3.6D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.288902 4 C s 149 -1.262048 6 C s 172 -1.006136 7 C s 226 0.801853 9 C s 118 -0.634014 5 C s 227 0.566701 9 C px 291 0.537569 11 O d 1 178 -0.498224 7 C py 231 0.498368 9 C px 232 0.498765 9 C py Vector 392 Occ=0.000000D+00 E= 7.154381D+00 MO Center= -8.4D-01, 6.0D-01, 1.8D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 1.038271 9 C s 172 -0.941138 7 C s 317 -0.609550 12 O d 0 227 0.602421 9 C px 173 0.513018 7 C px 75 0.432570 3 O d 1 290 0.433959 11 O d 0 336 -0.434670 13 C py 322 0.426237 12 O d 0 334 0.402394 13 C s Vector 393 Occ=0.000000D+00 E= 7.159969D+00 MO Center= -1.0D+00, -1.1D+00, -5.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.174250 5 C s 92 -1.013255 4 C px 95 -0.873533 4 C s 149 0.784374 6 C s 334 -0.761397 13 C s 119 -0.730110 5 C px 93 0.662869 4 C py 227 0.646001 9 C px 75 -0.632764 3 O d 1 232 -0.616732 9 C py Vector 394 Occ=0.000000D+00 E= 7.176190D+00 MO Center= -1.0D+00, 7.1D-01, -8.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.453967 13 C s 92 1.793043 4 C px 172 -1.660946 7 C s 118 -1.619806 5 C s 149 -1.506845 6 C s 95 1.422282 4 C s 227 1.403689 9 C px 337 0.954528 13 C pz 119 0.908123 5 C px 93 -0.861862 4 C py Vector 395 Occ=0.000000D+00 E= 7.236888D+00 MO Center= -1.0D+00, 3.0D-01, -2.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 0.813013 9 C px 256 -0.569872 10 N pz 38 0.564106 2 N px 39 -0.565917 2 N py 254 -0.555060 10 N px 255 -0.531452 10 N py 307 0.508895 12 O s 72 -0.491504 3 O d -2 92 -0.492518 4 C px 10 -0.430825 1 O s Vector 396 Occ=0.000000D+00 E= 7.257115D+00 MO Center= -1.0D+00, -3.9D-01, -2.6D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.164064 5 C s 172 1.116314 7 C s 145 -1.010864 6 C s 91 -0.761348 4 C s 68 -0.708054 3 O s 95 -0.636373 4 C s 226 -0.634034 9 C s 149 0.622107 6 C s 284 -0.614617 11 O s 72 0.596553 3 O d -2 Vector 397 Occ=0.000000D+00 E= 7.290726D+00 MO Center= -2.3D-02, -9.9D-02, -7.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.560019 7 C s 226 -2.145925 9 C s 336 1.752773 13 C py 199 -1.520049 8 O s 145 -1.469793 6 C s 118 1.330193 5 C s 228 1.157022 9 C py 203 -1.096062 8 O s 257 1.089983 10 N s 95 -1.053180 4 C s Vector 398 Occ=0.000000D+00 E= 7.311214D+00 MO Center= 1.1D+00, 1.1D+00, 5.2D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.407924 7 C s 199 -3.032851 8 O s 145 -2.456193 6 C s 149 1.788357 6 C s 201 1.566070 8 O py 203 -1.410061 8 O s 95 -1.309542 4 C s 400 1.203200 17 H s 178 1.172661 7 C py 336 -0.994301 13 C py Vector 399 Occ=0.000000D+00 E= 7.339903D+00 MO Center= -4.2D-01, 1.6D+00, -1.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.292897 9 C s 172 -1.738354 7 C s 365 -1.533878 14 O s 257 -1.494462 10 N s 199 1.432345 8 O s 361 -1.405037 14 O s 255 1.300818 10 N py 254 -1.131067 10 N px 228 1.014993 9 C py 420 0.931167 19 H s Vector 400 Occ=0.000000D+00 E= 7.376471D+00 MO Center= -9.5D-01, -6.7D-01, -7.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.743270 4 C s 41 -2.148611 2 N s 95 1.966459 4 C s 149 -1.841576 6 C s 253 -1.722597 10 N s 37 -1.705374 2 N s 39 -1.517832 2 N py 92 -1.245629 4 C px 172 -1.165093 7 C s 336 1.136180 13 C py Vector 401 Occ=0.000000D+00 E= 7.390392D+00 MO Center= -9.5D-01, 1.7D-01, -1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -2.147590 9 C s 91 2.027755 4 C s 361 -1.930830 14 O s 334 1.809165 13 C s 336 1.726020 13 C py 365 -1.647354 14 O s 257 1.564103 10 N s 149 1.211936 6 C s 364 -1.054151 14 O pz 92 -1.043458 4 C px Vector 402 Occ=0.000000D+00 E= 7.413933D+00 MO Center= -1.2D+00, 5.1D-01, -9.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 2.685233 10 N s 226 -2.562130 9 C s 257 2.482994 10 N s 91 2.353034 4 C s 284 -2.199572 11 O s 336 2.111365 13 C py 41 -1.984534 2 N s 227 1.598456 9 C px 68 1.526396 3 O s 149 -1.455203 6 C s Vector 403 Occ=0.000000D+00 E= 7.442666D+00 MO Center= 5.7D-01, 2.2D+00, 1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -2.979449 12 O s 253 2.802891 10 N s 307 -2.052839 12 O s 255 1.375979 10 N py 258 1.343649 10 N px 284 1.278096 11 O s 260 1.136185 10 N pz 309 1.081301 12 O py 310 1.007223 12 O pz 334 -0.988189 13 C s Vector 404 Occ=0.000000D+00 E= 7.461661D+00 MO Center= -7.5D-01, -2.9D+00, -7.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 5.410363 2 N s 10 -2.338667 1 O s 14 -2.136063 1 O s 149 1.965627 6 C s 95 -1.867633 4 C s 91 -1.743029 4 C s 64 -1.565450 3 O s 12 -1.508546 1 O py 119 -1.158028 5 C px 340 -1.132087 13 C py Vector 405 Occ=0.000000D+00 E= 7.484180D+00 MO Center= -1.4D+00, -2.1D-01, -4.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.827180 1 O s 68 -2.802771 3 O s 284 2.333432 11 O s 38 -2.146163 2 N px 92 2.108555 4 C px 42 -1.963527 2 N px 311 -1.891789 12 O s 280 1.860628 11 O s 254 1.832185 10 N px 64 -1.779154 3 O s Vector 406 Occ=0.000000D+00 E= 7.497557D+00 MO Center= -1.0D-01, 9.3D-01, 5.5D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 2.985292 12 O s 172 -2.608475 7 C s 68 -2.541088 3 O s 334 2.508099 13 C s 118 -2.452656 5 C s 284 -2.261877 11 O s 254 -2.100617 10 N px 14 1.959926 1 O s 92 1.963423 4 C px 307 1.873662 12 O s Vector 407 Occ=0.000000D+00 E= 7.510544D+00 MO Center= -4.2D-02, 9.4D-01, 3.9D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 3.761338 10 N s 14 2.757514 1 O s 95 2.431806 4 C s 68 -2.358407 3 O s 149 -2.104260 6 C s 38 -1.989185 2 N px 42 -1.979570 2 N px 92 1.943613 4 C px 280 -1.754703 11 O s 172 -1.744086 7 C s Vector 408 Occ=0.000000D+00 E= 7.650718D+00 MO Center= 2.0D+00, 1.9D+00, 1.2D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.444278 4 C s 145 2.373168 6 C s 200 2.356415 8 O px 174 2.342174 7 C py 149 -2.296449 6 C s 400 -2.280278 17 H s 334 -1.824820 13 C s 203 -1.675201 8 O s 253 1.584763 10 N s 177 1.528620 7 C px Vector 409 Occ=0.000000D+00 E= 7.713927D+00 MO Center= -8.1D-01, 4.2D-01, -1.7D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 2.236226 14 O s 420 2.136361 19 H s 334 -1.772925 13 C s 363 -1.561222 14 O py 232 1.194078 9 C py 340 -1.196987 13 C py 362 1.080428 14 O px 149 -1.024713 6 C s 231 0.988016 9 C px 364 0.985555 14 O pz Vector 410 Occ=0.000000D+00 E= 2.397842D+01 MO Center= 1.0D+00, -4.4D-01, 1.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.890144 4 C s 149 -1.556889 6 C s 137 1.086529 6 C s 110 1.077274 5 C s 334 -1.065437 13 C s 136 -0.995933 6 C s 109 -0.986365 5 C s 83 0.956912 4 C s 164 0.882812 7 C s 82 -0.876167 4 C s Vector 411 Occ=0.000000D+00 E= 2.421134D+01 MO Center= -1.2D-01, -1.7D-01, -1.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.925363 13 C s 326 1.643446 13 C s 325 -1.490728 13 C s 95 1.029958 4 C s 149 -1.028555 6 C s 83 -1.002497 4 C s 93 -0.951885 4 C py 82 0.910254 4 C s 218 -0.886067 9 C s 217 0.804398 9 C s Vector 412 Occ=0.000000D+00 E= 2.428792D+01 MO Center= 9.9D-01, 2.0D-01, 3.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 164 1.630301 7 C s 163 -1.470731 7 C s 83 -0.941885 4 C s 218 0.933061 9 C s 82 0.851609 4 C s 168 -0.852228 7 C s 217 -0.842835 9 C s 95 0.833089 4 C s 257 -0.767993 10 N s 110 -0.704789 5 C s Vector 413 Occ=0.000000D+00 E= 2.430582D+01 MO Center= 8.1D-01, 2.7D-01, 3.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 1.386221 9 C s 217 -1.253936 9 C s 164 -1.138857 7 C s 163 1.028398 7 C s 137 0.983902 6 C s 83 -0.915431 4 C s 136 -0.891364 6 C s 82 0.827555 4 C s 227 0.659181 9 C px 222 -0.602841 9 C s Vector 414 Occ=0.000000D+00 E= 2.433829D+01 MO Center= 1.3D+00, -1.1D+00, 3.7D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 1.697567 5 C s 109 -1.534677 5 C s 137 -1.127874 6 C s 136 1.020467 6 C s 83 -0.831852 4 C s 149 0.812721 6 C s 82 0.752612 4 C s 114 -0.744290 5 C s 95 -0.688567 4 C s 120 0.622724 5 C py Vector 415 Occ=0.000000D+00 E= 2.453700D+01 MO Center= 3.3D-01, -2.1D-01, -3.2D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 326 1.423344 13 C s 325 -1.273428 13 C s 149 1.167833 6 C s 95 -1.113507 4 C s 137 -0.953152 6 C s 118 -0.919080 5 C s 218 0.879114 9 C s 83 0.857417 4 C s 136 0.853575 6 C s 330 -0.809417 13 C s Vector 416 Occ=0.000000D+00 E= 3.583559D+01 MO Center= -6.6D-01, 3.9D-01, 1.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 245 -1.816554 10 N s 244 1.696569 10 N s 29 -1.416231 2 N s 28 1.322854 2 N s 149 0.904215 6 C s 95 -0.805265 4 C s 257 -0.805001 10 N s 227 -0.656377 9 C px 226 0.543348 9 C s 228 0.531049 9 C py Vector 417 Occ=0.000000D+00 E= 3.585481D+01 MO Center= -6.8D-01, -7.4D-01, -1.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 -1.817514 2 N s 28 1.696708 2 N s 245 1.417419 10 N s 244 -1.323039 10 N s 41 -0.912256 2 N s 118 0.740347 5 C s 93 -0.732367 4 C py 257 0.702056 10 N s 228 -0.630784 9 C py 227 0.560777 9 C px Vector 418 Occ=0.000000D+00 E= 5.024055D+01 MO Center= -1.0D+00, 5.7D-01, 7.9D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.688649 10 N s 272 1.348780 11 O s 41 1.295051 2 N s 271 -1.291847 11 O s 299 1.195706 12 O s 298 -1.145259 12 O s 56 1.058166 3 O s 55 -1.013545 3 O s 2 0.899763 1 O s 1 -0.861898 1 O s Vector 419 Occ=0.000000D+00 E= 5.025495D+01 MO Center= -8.3D-01, -9.2D-01, -1.8D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.567034 2 N s 2 1.351354 1 O s 1 -1.294032 1 O s 56 1.281715 3 O s 257 -1.274198 10 N s 55 -1.227241 3 O s 299 -1.056627 12 O s 298 1.011693 12 O s 272 -0.876152 11 O s 271 0.838883 11 O s Vector 420 Occ=0.000000D+00 E= 5.027111D+01 MO Center= 1.7D+00, 1.7D+00, 1.1D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 -2.189520 8 O s 190 2.092597 8 O s 199 -1.019157 8 O s 174 0.752402 7 C py 145 0.736963 6 C s 173 0.724512 7 C px 118 -0.709325 5 C s 272 -0.678607 11 O s 271 0.649479 11 O s 334 -0.595139 13 C s Vector 421 Occ=0.000000D+00 E= 5.033813D+01 MO Center= -7.6D-01, 4.6D-01, -1.6D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 353 -2.245502 14 O s 352 2.146452 14 O s 361 -0.954643 14 O s 334 0.464422 13 C s 337 -0.433368 13 C pz 272 -0.429937 11 O s 271 0.410824 11 O s 357 0.395893 14 O s 145 0.359636 6 C s 191 -0.358552 8 O s Vector 422 Occ=0.000000D+00 E= 5.036062D+01 MO Center= -9.2D-01, 3.9D-01, 1.6D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 299 -1.278847 12 O s 272 1.221187 11 O s 298 1.221404 12 O s 271 -1.166308 11 O s 56 -1.126821 3 O s 55 1.076225 3 O s 2 0.980588 1 O s 1 -0.936635 1 O s 311 0.613088 12 O s 280 0.541771 11 O s Vector 423 Occ=0.000000D+00 E= 5.036712D+01 MO Center= -7.8D-01, -6.9D-01, -1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 -1.322434 1 O s 1 1.262978 1 O s 56 1.221089 3 O s 55 -1.166086 3 O s 299 -1.118240 12 O s 298 1.067855 12 O s 272 0.894808 11 O s 271 -0.854466 11 O s 334 -0.834142 13 C s 10 -0.556910 1 O s center of mass -------------- x = -0.04093873 y = 0.02077939 z = 0.00052331 moments of inertia (a.u.) ------------------ 3491.020264761798 -189.678509170344 -441.888572461591 -189.678509170344 1802.267402722608 -877.620725624091 -441.888572461591 -877.620725624091 4103.437097976303 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -52.000000 -52.000000 103.000000 1 1 0 0 2.065322 0.796514 0.796514 0.472294 1 0 1 0 0.252074 -0.715055 -0.715055 1.682183 1 0 0 1 0.614720 0.187783 0.187783 0.239154 2 2 0 0 -62.477606 -357.303394 -357.303394 652.129182 2 1 1 0 -1.750989 -45.734622 -45.734622 89.718256 2 1 0 1 -0.335831 -118.011952 -118.011952 235.688073 2 0 2 0 -94.847072 -780.293778 -780.293778 1465.740484 2 0 1 1 -11.350104 -225.213157 -225.213157 439.076211 2 0 0 2 -67.844901 -187.281981 -187.281981 306.719061 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 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: 428 number of shells: 184 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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: 911 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=pbe0 formula=C6H5N2O6 charge=-1 mult=1 charge = -1.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275263 -6.789425 -1.464393 0.000064 -0.000067 0.000021 2 N -1.357817 -4.712905 -1.351476 0.000020 -0.000040 0.000013 3 O -3.641701 -4.481423 -1.759286 -0.000071 0.000086 -0.000020 4 C 0.035274 -2.546061 -0.709149 0.000019 0.000063 -0.000156 5 C 2.541697 -2.781306 -0.098711 -0.000059 -0.000002 0.000062 6 C 3.925708 -0.747104 0.809023 0.000092 0.000048 0.000010 7 C 2.715741 1.549903 1.342148 -0.000036 -0.000050 0.000050 8 O 4.085958 3.434399 2.393051 0.000032 0.000030 -0.000063 9 C 0.167623 1.858560 0.783225 0.000007 -0.000056 0.000080 10 N -1.169379 4.063084 1.342866 -0.000051 -0.000003 -0.000080 11 O -3.295163 4.307135 0.347439 0.000091 0.000053 0.000062 12 O -0.292209 5.689483 2.759881 -0.000074 0.000067 0.000006 13 C -1.269296 -0.056401 -0.745105 -0.000007 -0.000129 -0.000205 14 O -1.556840 0.765008 -3.323012 0.000005 0.000066 0.000103 15 H 3.402977 -4.626286 -0.287149 0.000007 -0.000014 0.000006 16 H 5.921099 -0.946417 1.230824 -0.000020 -0.000013 -0.000033 17 H 5.774642 2.800405 2.584943 -0.000026 -0.000025 0.000038 18 H -3.162151 -0.260289 0.052063 0.000025 0.000066 0.000109 19 H -2.672635 2.196564 -3.199281 -0.000017 -0.000080 -0.000004 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.02 | 21.95 | ---------------------------------------- | WALL | 0.02 | 24.37 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 15 -791.76719403 -1.3D-06 0.00011 0.00003 0.00169 0.00912 1981.9 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 1.24065 0.00009 2 Stretch 2 3 1.23379 0.00008 3 Stretch 2 4 1.40491 0.00001 4 Stretch 4 5 1.37078 -0.00000 5 Stretch 4 13 1.48751 -0.00003 6 Stretch 5 6 1.38776 0.00003 7 Stretch 5 15 1.08207 0.00001 8 Stretch 6 7 1.40252 0.00001 9 Stretch 6 16 1.08439 -0.00002 10 Stretch 7 8 1.35259 -0.00000 11 Stretch 7 9 1.39009 0.00001 12 Stretch 8 17 0.95990 -0.00001 13 Stretch 9 10 1.39614 0.00011 14 Stretch 9 13 1.50305 0.00005 15 Stretch 10 11 1.24884 -0.00010 16 Stretch 10 12 1.23226 0.00002 17 Stretch 13 14 1.43981 -0.00010 18 Stretch 13 18 1.09220 0.00001 19 Stretch 14 19 0.96270 -0.00005 20 Bend 1 2 3 122.12857 0.00004 21 Bend 1 2 4 119.48838 0.00001 22 Bend 2 4 5 119.38063 0.00001 23 Bend 2 4 13 118.44106 -0.00001 24 Bend 3 2 4 118.37809 -0.00005 25 Bend 4 5 6 121.45075 0.00001 26 Bend 4 5 15 117.88973 -0.00000 27 Bend 4 13 9 110.82191 0.00001 28 Bend 4 13 14 109.18090 0.00000 29 Bend 4 13 18 109.46250 0.00001 30 Bend 5 4 13 122.17467 0.00001 31 Bend 5 6 7 120.06299 -0.00001 32 Bend 5 6 16 120.64325 -0.00001 33 Bend 6 5 15 120.62928 -0.00001 34 Bend 6 7 8 118.48634 -0.00001 35 Bend 6 7 9 120.12387 0.00000 36 Bend 7 6 16 119.17184 0.00002 37 Bend 7 8 17 106.55064 -0.00001 38 Bend 7 9 10 122.99829 0.00002 39 Bend 7 9 13 121.73508 -0.00002 40 Bend 8 7 9 121.38928 0.00001 41 Bend 9 10 11 116.96311 0.00001 42 Bend 9 10 12 121.45213 0.00005 43 Bend 9 13 14 111.08402 0.00000 44 Bend 9 13 18 108.82824 -0.00004 45 Bend 10 9 13 114.90504 -0.00000 46 Bend 11 10 12 121.58451 -0.00007 47 Bend 13 14 19 103.76485 -0.00001 48 Bend 14 13 18 107.38813 0.00001 49 Torsion 1 2 4 5 -3.13369 0.00000 50 Torsion 1 2 4 13 176.18797 0.00002 51 Torsion 2 4 5 6 -172.96272 0.00001 52 Torsion 2 4 5 15 5.04910 0.00001 53 Torsion 2 4 13 9 160.89370 -0.00001 54 Torsion 2 4 13 14 -76.43713 0.00000 55 Torsion 2 4 13 18 40.85400 0.00002 56 Torsion 3 2 4 5 176.07368 0.00000 57 Torsion 3 2 4 13 -4.60466 0.00002 58 Torsion 4 5 6 7 5.90305 0.00001 59 Torsion 4 5 6 16 -178.14413 0.00001 60 Torsion 4 13 9 7 20.63538 -0.00000 61 Torsion 4 13 9 10 -166.07343 -0.00001 62 Torsion 4 13 14 19 169.68879 -0.00002 63 Torsion 5 4 13 9 -19.80464 0.00001 64 Torsion 5 4 13 14 102.86453 0.00002 65 Torsion 5 4 13 18 -139.84433 0.00004 66 Torsion 5 6 7 8 175.34732 0.00001 67 Torsion 5 6 7 9 -4.90924 -0.00000 68 Torsion 6 5 4 13 7.74196 -0.00001 69 Torsion 6 7 8 17 0.38186 -0.00003 70 Torsion 6 7 9 10 177.77433 0.00001 71 Torsion 6 7 9 13 -9.48381 0.00000 72 Torsion 7 6 5 15 -172.05476 0.00000 73 Torsion 7 9 10 11 167.12270 -0.00001 74 Torsion 7 9 10 12 -13.05452 -0.00001 75 Torsion 7 9 13 14 -100.92212 -0.00001 76 Torsion 7 9 13 18 141.05297 -0.00001 77 Torsion 8 7 6 16 -0.66494 0.00001 78 Torsion 8 7 9 10 -2.48983 0.00000 79 Torsion 8 7 9 13 170.25203 -0.00001 80 Torsion 9 7 6 16 179.07850 -0.00000 81 Torsion 9 7 8 17 -179.35818 -0.00002 82 Torsion 9 13 14 19 -67.79904 -0.00000 83 Torsion 10 9 13 14 72.36907 -0.00002 84 Torsion 10 9 13 18 -45.65583 -0.00001 85 Torsion 11 10 9 13 -6.07364 -0.00000 86 Torsion 12 10 9 13 173.74914 0.00000 87 Torsion 13 4 5 15 -174.24621 -0.00000 88 Torsion 15 5 6 16 3.89805 0.00001 89 Torsion 18 13 14 19 51.09470 -0.00004 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 27 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 27 5s4p2d O 6-311++G(2d,2p) 11 27 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 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: 428 number of shells: 184 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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: 911 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 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12174E-06 Largest S eigenvalue : 8.77799E-06 !! The overlap matrix has 5 vectors deemed linearly dependent with eigenvalues: 1.12D-06 1.80D-06 2.33D-06 7.51D-06 8.78D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Time after variat. SCF: 1984.2 Time prior to 1st pass: 1984.2 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62248746 Stack Space remaining (MW): 62.26 62256420 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -791.7671922643 -1.72D+03 3.21D-05 1.55D-05 1991.9 d= 0,ls=0.0,diis 2 -791.7671946531 -2.39D-06 2.69D-06 2.26D-07 2024.7 d= 0,ls=0.0,diis 3 -791.7671946606 -7.54D-09 1.05D-06 3.35D-07 2032.3 Total DFT energy = -791.767194660645 One electron energy = -2944.642048817512 Coulomb energy = 1323.026279120754 Exchange-Corr. energy = -99.188887105734 Nuclear repulsion energy = 929.037462141847 Numeric. integr. density = 104.000004416075 Total iterative time = 48.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.913834D+01 MO Center= 2.2D+00, 1.8D+00, 1.3D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.551690 8 O s 191 0.469513 8 O s Vector 2 Occ=2.000000D+00 E=-1.907824D+01 MO Center= -1.7D+00, 2.3D+00, 1.8D-01, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.551613 11 O s 272 0.469531 11 O s Vector 3 Occ=2.000000D+00 E=-1.907746D+01 MO Center= -1.6D-01, 3.0D+00, 1.5D+00, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.551609 12 O s 299 0.469528 12 O s 257 -0.030141 10 N s Vector 4 Occ=2.000000D+00 E=-1.907661D+01 MO Center= -1.9D+00, -2.4D+00, -9.3D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.551671 3 O s 56 0.469582 3 O s 41 -0.026275 2 N s Vector 5 Occ=2.000000D+00 E=-1.907287D+01 MO Center= -1.5D-01, -3.6D+00, -7.8D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.551674 1 O s 2 0.469580 1 O s 41 -0.026516 2 N s Vector 6 Occ=2.000000D+00 E=-1.906425D+01 MO Center= -8.2D-01, 4.0D-01, -1.8D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 0.551693 14 O s 353 0.469535 14 O s Vector 7 Occ=2.000000D+00 E=-1.446664D+01 MO Center= -6.2D-01, 2.1D+00, 7.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 0.557912 10 N s 245 0.465538 10 N s Vector 8 Occ=2.000000D+00 E=-1.446259D+01 MO Center= -7.2D-01, -2.5D+00, -7.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.557911 2 N s 29 0.465540 2 N s Vector 9 Occ=2.000000D+00 E=-1.019184D+01 MO Center= 1.4D+00, 8.2D-01, 7.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.563376 7 C s 164 0.463075 7 C s 95 -0.029117 4 C s Vector 10 Occ=2.000000D+00 E=-1.015557D+01 MO Center= -6.7D-01, -3.0D-02, -3.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 0.563479 13 C s 326 0.462997 13 C s Vector 11 Occ=2.000000D+00 E=-1.012909D+01 MO Center= 8.8D-02, 9.8D-01, 4.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 0.563283 9 C s 218 0.463045 9 C s Vector 12 Occ=2.000000D+00 E=-1.012409D+01 MO Center= 5.0D-02, -1.4D+00, -3.7D-01, r^2= 7.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 0.556423 4 C s 83 0.457467 4 C s 109 0.087455 5 C s 110 0.072032 5 C s Vector 13 Occ=2.000000D+00 E=-1.012177D+01 MO Center= 1.3D+00, -1.5D+00, -5.9D-02, r^2= 7.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 0.556338 5 C s 110 0.457431 5 C s 82 -0.087596 4 C s 83 -0.071917 4 C s Vector 14 Occ=2.000000D+00 E=-1.010277D+01 MO Center= 2.1D+00, -4.0D-01, 4.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 0.563170 6 C s 137 0.463035 6 C s 95 -0.028408 4 C s 149 0.028102 6 C s Vector 15 Occ=2.000000D+00 E=-1.106265D+00 MO Center= -7.5D-01, 2.4D+00, 7.7D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.402370 10 N s 303 0.265588 12 O s 276 0.252016 11 O s 257 0.218191 10 N s 307 0.203615 12 O s 280 0.190155 11 O s 253 0.163070 10 N s 245 -0.144002 10 N s 311 -0.109110 12 O s 299 -0.094719 12 O s Vector 16 Occ=2.000000D+00 E=-1.103368D+00 MO Center= -8.8D-01, -2.7D+00, -7.7D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.403235 2 N s 60 0.266484 3 O s 6 0.253979 1 O s 41 0.213454 2 N s 64 0.199865 3 O s 10 0.194579 1 O s 37 0.155621 2 N s 29 -0.144201 2 N s 14 -0.101851 1 O s 68 -0.099079 3 O s Vector 17 Occ=2.000000D+00 E=-1.002066D+00 MO Center= 2.1D+00, 1.6D+00, 1.2D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 0.502459 8 O s 199 0.422153 8 O s 191 -0.176461 8 O s 168 0.173848 7 C s 190 -0.109653 8 O s 399 0.088597 17 H s 173 -0.086241 7 C px 226 -0.081237 9 C s 174 -0.078496 7 C py 197 -0.077862 8 O py Vector 18 Occ=2.000000D+00 E=-9.275654D-01 MO Center= -8.2D-01, 1.5D+00, 1.0D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 303 -0.290328 12 O s 276 0.274925 11 O s 357 0.266169 14 O s 307 -0.249146 12 O s 280 0.240545 11 O s 361 0.225026 14 O s 250 -0.114141 10 N px 330 0.110506 13 C s 299 0.101741 12 O s 252 -0.099153 10 N pz Vector 19 Occ=2.000000D+00 E=-9.214865D-01 MO Center= -8.8D-01, -2.2D+00, -6.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.339782 1 O s 60 -0.330318 3 O s 10 0.296747 1 O s 64 -0.287929 3 O s 34 0.160432 2 N px 276 0.126684 11 O s 303 -0.121479 12 O s 2 -0.119282 1 O s 56 0.115782 3 O s 280 0.112186 11 O s Vector 20 Occ=2.000000D+00 E=-9.122415D-01 MO Center= -8.8D-01, 7.2D-01, -8.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 357 0.414707 14 O s 361 0.352640 14 O s 276 -0.199443 11 O s 280 -0.174072 11 O s 303 0.165303 12 O s 307 0.146250 12 O s 353 -0.145871 14 O s 330 0.138789 13 C s 60 -0.104588 3 O s 64 -0.091857 3 O s Vector 21 Occ=2.000000D+00 E=-7.693952D-01 MO Center= 5.4D-01, -2.9D-01, 4.4D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.216918 4 C s 114 0.210980 5 C s 95 0.207180 4 C s 222 0.197227 9 C s 141 0.175632 6 C s 149 -0.165831 6 C s 168 0.165487 7 C s 41 -0.163101 2 N s 91 0.150974 4 C s 226 0.146194 9 C s Vector 22 Occ=2.000000D+00 E=-7.179869D-01 MO Center= -1.3D-02, 1.4D-01, 1.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 222 0.265658 9 C s 257 -0.247684 10 N s 87 -0.215868 4 C s 41 0.174238 2 N s 114 -0.152962 5 C s 253 0.143856 10 N s 226 0.141487 9 C s 276 -0.126914 11 O s 280 -0.126946 11 O s 251 -0.124552 10 N py Vector 23 Occ=2.000000D+00 E=-6.786496D-01 MO Center= 6.8D-01, -4.9D-01, 9.3D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.280788 6 C s 87 -0.157839 4 C s 145 0.158610 6 C s 168 0.149889 7 C s 41 0.147921 2 N s 37 -0.136019 2 N s 114 0.131814 5 C s 33 -0.116428 2 N s 60 0.113402 3 O s 64 0.111296 3 O s Vector 24 Occ=2.000000D+00 E=-5.919170D-01 MO Center= 4.4D-01, 4.0D-01, 2.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 0.238921 5 C s 168 -0.208228 7 C s 249 0.197805 10 N s 253 0.190939 10 N s 330 -0.179422 13 C s 118 0.154595 5 C s 280 -0.143006 11 O s 276 -0.139893 11 O s 307 -0.134454 12 O s 303 -0.128417 12 O s Vector 25 Occ=2.000000D+00 E=-5.869996D-01 MO Center= 7.5D-02, -3.9D-01, -1.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.266770 13 C s 168 -0.199193 7 C s 33 -0.193228 2 N s 37 -0.194095 2 N s 334 0.157273 13 C s 10 0.147187 1 O s 172 -0.145764 7 C s 6 0.140461 1 O s 64 0.126212 3 O s 89 0.126374 4 C py Vector 26 Occ=2.000000D+00 E=-5.300007D-01 MO Center= 1.2D+00, -7.3D-02, 3.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.227372 6 C s 145 0.207454 6 C s 95 0.193400 4 C s 149 -0.193270 6 C s 114 -0.181214 5 C s 118 -0.151541 5 C s 196 0.141636 8 O px 33 0.122447 2 N s 170 -0.120581 7 C py 64 -0.116051 3 O s Vector 27 Occ=2.000000D+00 E=-4.701444D-01 MO Center= 6.5D-01, 7.1D-01, 3.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 0.189260 8 O px 222 0.166263 9 C s 226 0.157754 9 C s 249 -0.142857 10 N s 253 -0.142709 10 N s 280 0.134208 11 O s 307 0.132456 12 O s 10 -0.130338 1 O s 200 0.129299 8 O px 169 -0.127069 7 C px Vector 28 Occ=2.000000D+00 E=-4.568236D-01 MO Center= 2.9D-01, 7.1D-01, 4.1D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.201206 12 O s 303 0.170111 12 O s 249 -0.165273 10 N s 280 0.152682 11 O s 253 -0.142992 10 N s 276 0.129159 11 O s 334 0.119436 13 C s 196 -0.118798 8 O px 87 -0.117721 4 C s 91 -0.117475 4 C s Vector 29 Occ=2.000000D+00 E=-4.347514D-01 MO Center= -6.5D-01, -1.4D+00, -4.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.344288 6 C s 95 0.336657 4 C s 64 -0.236418 3 O s 10 -0.213095 1 O s 60 -0.199619 3 O s 6 -0.177177 1 O s 33 0.174142 2 N s 37 0.156650 2 N s 61 0.144543 3 O px 35 -0.130527 2 N py Vector 30 Occ=2.000000D+00 E=-4.143533D-01 MO Center= -3.1D-01, -8.1D-03, -1.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.126565 2 N pz 250 -0.121960 10 N px 340 0.112745 13 C py 252 0.109470 10 N pz 10 -0.108873 1 O s 280 -0.108081 11 O s 35 -0.102932 2 N py 333 0.099274 13 C pz 359 0.095808 14 O py 276 -0.093138 11 O s Vector 31 Occ=2.000000D+00 E=-4.039611D-01 MO Center= 3.5D-02, 7.5D-01, 4.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 0.205251 10 N pz 95 -0.161296 4 C s 307 -0.161778 12 O s 303 -0.132213 12 O s 149 0.129892 6 C s 248 0.130285 10 N pz 169 -0.129470 7 C px 305 -0.123678 12 O py 10 0.118207 1 O s 256 0.115348 10 N pz Vector 32 Occ=2.000000D+00 E=-4.025164D-01 MO Center= -5.8D-01, -1.4D-01, 2.1D-03, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.214842 2 N pz 251 0.161061 10 N py 252 -0.145689 10 N pz 32 0.136087 2 N pz 40 0.130949 2 N pz 63 0.114761 3 O pz 306 -0.114929 12 O pz 9 0.106624 1 O pz 247 0.102420 10 N py 256 -0.099635 10 N pz Vector 33 Occ=2.000000D+00 E=-3.939031D-01 MO Center= -3.3D-01, -1.6D-01, -8.1D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.181081 11 O s 250 0.166021 10 N px 95 0.145251 4 C s 149 -0.143290 6 C s 276 0.138839 11 O s 87 0.134277 4 C s 34 -0.116222 2 N px 380 -0.113458 15 H s 64 -0.111196 3 O s 332 -0.110107 13 C py Vector 34 Occ=2.000000D+00 E=-3.834216D-01 MO Center= -6.9D-01, -3.4D-01, -2.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.258805 6 C s 95 0.252557 4 C s 10 -0.189981 1 O s 280 0.171974 11 O s 307 -0.162991 12 O s 64 0.153250 3 O s 6 -0.143636 1 O s 231 0.133980 9 C px 8 0.132298 1 O py 61 -0.126697 3 O px Vector 35 Occ=2.000000D+00 E=-3.777231D-01 MO Center= -7.6D-01, 3.8D-01, -3.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.183156 12 O s 36 0.163798 2 N pz 359 -0.136622 14 O py 358 0.130325 14 O px 361 0.130186 14 O s 306 0.129259 12 O pz 251 -0.126088 10 N py 303 0.126467 12 O s 420 -0.123138 19 H s 333 -0.116693 13 C pz Vector 36 Occ=2.000000D+00 E=-3.659244D-01 MO Center= 3.1D-01, -1.2D+00, -1.4D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.200481 3 O s 149 0.195248 6 C s 95 -0.189387 4 C s 34 0.168595 2 N px 61 -0.167324 3 O px 199 0.156046 8 O s 116 0.146674 5 C py 60 0.137399 3 O s 197 0.137102 8 O py 380 -0.133891 15 H s Vector 37 Occ=2.000000D+00 E=-3.392390D-01 MO Center= 8.8D-01, -2.8D-03, 5.4D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 142 0.204348 6 C px 390 0.183190 16 H s 331 0.177216 13 C px 138 0.141332 6 C px 389 0.125929 16 H s 327 0.116489 13 C px 146 0.103568 6 C px 41 0.098383 2 N s 170 0.098413 7 C py 410 -0.098014 18 H s Vector 38 Occ=2.000000D+00 E=-3.248682D-01 MO Center= 1.0D+00, 6.4D-01, 4.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.196123 8 O pz 202 0.169421 8 O pz 95 -0.141149 4 C s 149 0.140492 6 C s 171 0.134064 7 C pz 194 0.130572 8 O pz 332 -0.122328 13 C py 197 -0.116115 8 O py 231 -0.099609 9 C px 116 -0.097117 5 C py Vector 39 Occ=2.000000D+00 E=-3.136271D-01 MO Center= 8.7D-01, 7.3D-01, 4.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.306145 4 C s 149 -0.305004 6 C s 198 -0.217685 8 O pz 202 -0.189977 8 O pz 194 -0.145336 8 O pz 332 -0.145843 13 C py 171 -0.134402 7 C pz 233 0.128812 9 C pz 196 0.122818 8 O px 231 0.102626 9 C px Vector 40 Occ=2.000000D+00 E=-2.936994D-01 MO Center= 1.2D+00, 2.6D-01, 3.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 197 0.234882 8 O py 201 0.181911 8 O py 193 0.158891 8 O py 199 0.156815 8 O s 115 -0.149806 5 C px 88 0.115874 4 C px 143 0.114989 6 C py 142 0.105738 6 C px 111 -0.104787 5 C px 390 0.104821 16 H s Vector 41 Occ=2.000000D+00 E=-2.683242D-01 MO Center= 8.7D-01, 1.9D-01, -7.6D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.205495 6 C s 95 0.204021 4 C s 360 0.175724 14 O pz 197 -0.159231 8 O py 364 0.147615 14 O pz 199 -0.139290 8 O s 170 0.138520 7 C py 116 0.133013 5 C py 361 -0.132395 14 O s 201 -0.128296 8 O py Vector 42 Occ=2.000000D+00 E=-2.398847D-01 MO Center= -2.2D-01, -3.8D-03, -6.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.216254 4 C s 361 -0.210952 14 O s 149 -0.199656 6 C s 359 0.163305 14 O py 360 0.152404 14 O pz 357 -0.139339 14 O s 363 0.133772 14 O py 364 0.131472 14 O pz 420 0.128007 19 H s 355 0.112462 14 O py Vector 43 Occ=2.000000D+00 E=-2.151879D-01 MO Center= 1.0D+00, -5.0D-01, 5.9D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.211485 5 C pz 144 0.174636 6 C pz 198 -0.161841 8 O pz 121 0.153836 5 C pz 202 -0.148879 8 O pz 113 0.132423 5 C pz 148 0.132040 6 C pz 90 0.121713 4 C pz 360 0.111391 14 O pz 140 0.110322 6 C pz Vector 44 Occ=2.000000D+00 E=-1.845442D-01 MO Center= -8.7D-01, 1.7D+00, 3.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 0.375755 10 N s 278 0.258623 11 O py 282 0.244281 11 O py 274 0.177671 11 O py 305 0.168667 12 O py 284 -0.156294 11 O s 304 -0.152747 12 O px 232 -0.150258 9 C py 308 -0.148302 12 O px 309 0.144830 12 O py Vector 45 Occ=2.000000D+00 E=-1.815189D-01 MO Center= -9.0D-01, -2.0D+00, -6.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.318770 2 N s 62 -0.223984 3 O py 66 -0.213508 3 O py 7 -0.166833 1 O px 8 -0.167512 1 O py 11 -0.166603 1 O px 58 -0.153928 3 O py 12 -0.140683 1 O py 9 -0.130574 1 O pz 13 -0.120607 1 O pz Vector 46 Occ=2.000000D+00 E=-1.771311D-01 MO Center= -9.4D-01, 1.3D+00, 3.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.287719 4 C s 149 -0.273956 6 C s 279 -0.216014 11 O pz 306 0.207059 12 O pz 283 -0.200922 11 O pz 310 0.184010 12 O pz 9 -0.149313 1 O pz 275 -0.145468 11 O pz 302 0.139137 12 O pz 13 -0.136680 1 O pz Vector 47 Occ=2.000000D+00 E=-1.761288D-01 MO Center= -9.8D-01, -1.6D+00, -5.6D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.256021 3 O pz 67 0.232949 3 O pz 9 -0.230851 1 O pz 13 -0.211562 1 O pz 59 0.172412 3 O pz 5 -0.154988 1 O pz 257 0.141316 10 N s 279 0.140578 11 O pz 283 0.133250 11 O pz 41 -0.127711 2 N s Vector 48 Occ=2.000000D+00 E=-1.628558D-01 MO Center= -8.8D-01, -1.4D-01, -9.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 0.240094 14 O px 362 0.222955 14 O px 359 0.188621 14 O py 363 0.182581 14 O py 354 0.162326 14 O px 62 0.151671 3 O py 66 0.135873 3 O py 355 0.127344 14 O py 63 -0.110820 3 O pz 58 0.102234 3 O py Vector 49 Occ=2.000000D+00 E=-1.568991D-01 MO Center= -7.9D-01, 1.5D+00, 5.4D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 0.274452 12 O px 308 0.248999 12 O px 278 0.215990 11 O py 282 0.211024 11 O py 300 0.187196 12 O px 62 -0.164891 3 O py 66 -0.155360 3 O py 274 0.145904 11 O py 309 -0.136258 12 O py 305 -0.128785 12 O py Vector 50 Occ=2.000000D+00 E=-1.519201D-01 MO Center= -7.7D-01, -1.6D+00, -5.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.308358 6 C s 95 0.289997 4 C s 7 -0.261444 1 O px 62 0.244521 3 O py 11 -0.242042 1 O px 66 0.232370 3 O py 3 -0.178651 1 O px 58 0.166077 3 O py 304 0.141269 12 O px 308 0.132065 12 O px Vector 51 Occ=2.000000D+00 E=-1.368084D-01 MO Center= 4.6D-01, 3.6D-01, 2.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 0.205451 9 C pz 198 -0.160009 8 O pz 202 -0.155020 8 O pz 171 0.152506 7 C pz 90 -0.149181 4 C pz 229 0.140042 9 C pz 175 0.133712 7 C pz 221 0.129385 9 C pz 94 -0.119416 4 C pz 117 -0.119766 5 C pz Vector 52 Occ=2.000000D+00 E=-7.859443D-02 MO Center= 3.8D-01, -3.2D-01, 4.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 148 -0.211867 6 C pz 94 0.205665 4 C pz 90 0.201965 4 C pz 144 -0.202380 6 C pz 225 0.162935 9 C pz 229 0.153865 9 C pz 95 0.130373 4 C s 140 -0.129460 6 C pz 152 -0.129035 6 C pz 86 0.128012 4 C pz Vector 53 Occ=0.000000D+00 E= 4.655323D-02 MO Center= 4.2D-02, -1.7D-01, 1.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.262549 5 C pz 175 -0.208957 7 C pz 40 -0.201573 2 N pz 121 0.198705 5 C pz 341 0.183726 13 C pz 36 -0.180110 2 N pz 98 -0.172898 4 C pz 117 0.170056 5 C pz 171 -0.170138 7 C pz 260 0.169327 10 N pz Vector 54 Occ=0.000000D+00 E= 8.071120D-02 MO Center= 4.4D+00, 4.4D-01, 1.3D+00, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 3.960009 16 H s 150 -3.409938 6 C px 95 -3.034291 4 C s 231 -1.634153 9 C px 402 1.307609 17 H s 149 1.156099 6 C s 96 -1.084121 4 C px 176 -0.963734 7 C s 230 -0.927258 9 C s 257 -0.927407 10 N s Vector 55 Occ=0.000000D+00 E= 9.073680D-02 MO Center= -2.7D-01, -1.2D-01, -9.9D-03, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.292827 6 C s 95 -1.059690 4 C s 340 -0.740491 13 C py 422 0.475926 19 H s 412 -0.467959 18 H s 233 -0.442191 9 C pz 152 0.438163 6 C pz 177 -0.423606 7 C px 392 -0.409484 16 H s 178 0.305137 7 C py Vector 56 Occ=0.000000D+00 E= 1.100904D-01 MO Center= 3.6D+00, -1.4D+00, 6.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 4.010618 15 H s 392 3.546790 16 H s 124 3.094015 5 C py 402 -2.493253 17 H s 150 -2.437484 6 C px 149 -2.409931 6 C s 177 2.281056 7 C px 122 -1.614356 5 C s 340 1.515657 13 C py 178 1.320690 7 C py Vector 57 Occ=0.000000D+00 E= 1.258746D-01 MO Center= -1.6D+00, 6.9D-01, -6.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 3.962111 18 H s 95 -3.456112 4 C s 392 -2.970454 16 H s 339 2.927792 13 C px 149 2.532955 6 C s 422 2.064981 19 H s 340 -2.047491 13 C py 150 1.975424 6 C px 338 -1.972110 13 C s 382 1.505059 15 H s Vector 58 Occ=0.000000D+00 E= 1.386805D-01 MO Center= 1.3D+00, -4.2D-01, -2.2D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 6.430864 16 H s 382 -5.647319 15 H s 124 -4.154204 5 C py 150 -3.885640 6 C px 149 -3.096002 6 C s 123 2.379857 5 C px 422 2.191933 19 H s 402 -1.941765 17 H s 340 -1.918077 13 C py 412 -1.829361 18 H s Vector 59 Occ=0.000000D+00 E= 1.452341D-01 MO Center= 3.4D-01, -7.9D-01, 6.4D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 5.474957 15 H s 412 -5.076538 18 H s 392 -4.765771 16 H s 339 -3.940398 13 C px 124 3.638629 5 C py 150 3.233503 6 C px 341 2.119978 13 C pz 123 -2.102209 5 C px 402 2.031065 17 H s 177 -2.017157 7 C px Vector 60 Occ=0.000000D+00 E= 1.671282D-01 MO Center= 6.7D-02, 5.7D-01, 6.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.021574 10 N s 231 5.882420 9 C px 150 5.038301 6 C px 392 -4.012644 16 H s 412 3.498881 18 H s 149 -3.336991 6 C s 338 -3.125600 13 C s 177 -3.105086 7 C px 41 2.907475 2 N s 402 2.705430 17 H s Vector 61 Occ=0.000000D+00 E= 1.712072D-01 MO Center= 8.4D-01, -4.3D-01, -4.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.149646 2 N s 97 2.282394 4 C py 95 -1.676117 4 C s 98 -1.492069 4 C pz 177 -1.400782 7 C px 96 1.300604 4 C px 125 1.303220 5 C pz 382 1.223069 15 H s 341 1.184295 13 C pz 402 1.170222 17 H s Vector 62 Occ=0.000000D+00 E= 1.750655D-01 MO Center= 1.0D+00, -1.3D-01, -5.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.149285 2 N s 97 2.934325 4 C py 340 -2.892677 13 C py 232 2.725987 9 C py 95 -2.038029 4 C s 422 1.451285 19 H s 14 -1.428335 1 O s 42 1.423656 2 N px 177 -1.425014 7 C px 341 1.314714 13 C pz Vector 63 Occ=0.000000D+00 E= 1.800060D-01 MO Center= 6.4D-01, 1.4D-01, 4.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.146559 6 C s 232 -5.084843 9 C py 95 -4.907192 4 C s 97 -3.967988 4 C py 41 -3.939599 2 N s 257 2.689987 10 N s 233 -2.572378 9 C pz 178 2.513557 7 C py 231 -2.073165 9 C px 338 1.929257 13 C s Vector 64 Occ=0.000000D+00 E= 1.839179D-01 MO Center= 3.1D+00, 5.4D-02, 7.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.050354 4 C s 149 -17.934392 6 C s 150 10.852711 6 C px 392 -8.109548 16 H s 231 7.995265 9 C px 97 7.934780 4 C py 96 5.739622 4 C px 177 5.215340 7 C px 41 5.093606 2 N s 340 4.796671 13 C py Vector 65 Occ=0.000000D+00 E= 2.003051D-01 MO Center= 1.1D+00, -9.0D-01, -7.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 2.101437 6 C px 392 -1.966975 16 H s 177 -1.704476 7 C px 125 -1.629471 5 C pz 149 1.620241 6 C s 341 1.457293 13 C pz 41 -1.436089 2 N s 152 1.304142 6 C pz 230 1.090070 9 C s 412 -1.072536 18 H s Vector 66 Occ=0.000000D+00 E= 2.062912D-01 MO Center= 6.3D-01, -1.5D-01, 1.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.814270 4 C s 232 5.812781 9 C py 257 -5.396822 10 N s 149 -4.838582 6 C s 178 -3.779667 7 C py 341 2.408464 13 C pz 179 -2.378632 7 C pz 412 -2.155046 18 H s 203 1.675272 8 O s 14 -1.653521 1 O s Vector 67 Occ=0.000000D+00 E= 2.107067D-01 MO Center= 2.1D+00, -1.1D+00, 2.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.571161 6 C s 392 -6.091963 16 H s 150 6.046376 6 C px 177 -5.105872 7 C px 382 -4.987214 15 H s 124 -4.294964 5 C py 340 -3.833348 13 C py 122 2.578449 5 C s 230 2.328274 9 C s 258 -2.328523 10 N px Vector 68 Occ=0.000000D+00 E= 2.132290D-01 MO Center= 8.3D-01, 1.2D+00, 4.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.832700 6 C s 95 -4.938717 4 C s 231 -3.249985 9 C px 177 -3.146889 7 C px 179 2.940467 7 C pz 233 -2.557482 9 C pz 311 -2.191848 12 O s 338 2.166519 13 C s 259 1.880495 10 N py 123 -1.713158 5 C px Vector 69 Occ=0.000000D+00 E= 2.180811D-01 MO Center= 7.2D-01, -1.0D-01, 4.5D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 19.955311 4 C s 149 -17.831486 6 C s 178 -9.928427 7 C py 340 6.093578 13 C py 41 -5.858711 2 N s 257 -5.798376 10 N s 232 4.750703 9 C py 230 4.638202 9 C s 123 4.180890 5 C px 150 4.169314 6 C px Vector 70 Occ=0.000000D+00 E= 2.320163D-01 MO Center= -1.1D+00, 5.1D-01, -1.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.061620 4 C s 339 -7.379654 13 C px 340 6.190354 13 C py 149 -5.075379 6 C s 412 -4.887352 18 H s 233 -3.968584 9 C pz 341 3.292511 13 C pz 231 2.648131 9 C px 422 -2.140626 19 H s 338 2.028405 13 C s Vector 71 Occ=0.000000D+00 E= 2.327670D-01 MO Center= 7.2D-01, -4.7D-01, -1.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -6.414217 6 C s 95 6.355111 4 C s 178 -4.529727 7 C py 179 -4.408521 7 C pz 232 4.124587 9 C py 233 4.126867 9 C pz 257 -4.024639 10 N s 123 2.826367 5 C px 97 2.806037 4 C py 41 -2.372909 2 N s Vector 72 Occ=0.000000D+00 E= 2.421162D-01 MO Center= -5.0D-01, 4.2D-01, -7.4D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 7.240368 13 C px 412 7.110023 18 H s 257 -6.501622 10 N s 232 4.040895 9 C py 233 -3.749813 9 C pz 179 3.190300 7 C pz 149 -2.425819 6 C s 284 2.346608 11 O s 178 -2.206278 7 C py 392 -1.829931 16 H s Vector 73 Occ=0.000000D+00 E= 2.433951D-01 MO Center= -2.8D-01, -6.3D-02, 1.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 12.396850 10 N s 232 -9.516830 9 C py 97 -7.764722 4 C py 95 -6.215580 4 C s 41 -5.956680 2 N s 178 5.703358 7 C py 123 -5.511787 5 C px 149 5.454426 6 C s 124 5.240266 5 C py 151 -4.455658 6 C py Vector 74 Occ=0.000000D+00 E= 2.494812D-01 MO Center= 1.4D+00, -7.8D-01, 1.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -39.328280 6 C s 95 38.024819 4 C s 177 13.263843 7 C px 178 -10.703189 7 C py 123 10.218944 5 C px 231 10.181395 9 C px 340 8.727732 13 C py 41 -6.252661 2 N s 257 5.609199 10 N s 341 5.515453 13 C pz Vector 75 Occ=0.000000D+00 E= 2.527391D-01 MO Center= 8.9D-01, -7.7D-01, 9.9D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -9.704082 4 C s 41 9.180169 2 N s 124 -9.039025 5 C py 382 -6.868036 15 H s 149 6.772896 6 C s 340 -6.646174 13 C py 151 5.533804 6 C py 150 -4.867094 6 C px 392 4.009645 16 H s 97 3.768677 4 C py Vector 76 Occ=0.000000D+00 E= 2.586383D-01 MO Center= -7.4D-02, -5.1D-02, 1.8D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -18.960756 6 C s 95 18.531446 4 C s 340 6.861227 13 C py 231 6.496145 9 C px 311 5.054515 12 O s 341 4.800984 13 C pz 177 4.591821 7 C px 233 4.401402 9 C pz 98 -4.045798 4 C pz 257 -3.900480 10 N s Vector 77 Occ=0.000000D+00 E= 2.664955D-01 MO Center= 3.7D-01, -5.9D-01, -2.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.347650 4 C s 149 -13.015302 6 C s 232 10.899801 9 C py 231 9.996937 9 C px 150 9.204894 6 C px 178 -8.771983 7 C py 392 -7.554682 16 H s 233 6.779293 9 C pz 382 6.333402 15 H s 339 -5.768065 13 C px Vector 78 Occ=0.000000D+00 E= 2.683685D-01 MO Center= -5.8D-01, -4.0D-01, -3.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -20.553377 6 C s 95 19.728769 4 C s 340 9.352338 13 C py 233 8.043800 9 C pz 341 -7.535780 13 C pz 98 6.822282 4 C pz 177 6.810514 7 C px 124 5.007639 5 C py 41 4.960228 2 N s 178 -4.952064 7 C py Vector 79 Occ=0.000000D+00 E= 2.703808D-01 MO Center= 1.6D+00, -1.0D+00, -3.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.921665 4 C s 149 -10.799897 6 C s 125 7.568342 5 C pz 98 -6.863813 4 C pz 341 5.660543 13 C pz 152 -5.457349 6 C pz 178 -5.439693 7 C py 232 5.423103 9 C py 179 5.305413 7 C pz 150 4.670764 6 C px Vector 80 Occ=0.000000D+00 E= 2.818811D-01 MO Center= 5.8D-01, -1.5D-01, 3.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -11.156950 6 C s 95 10.991814 4 C s 177 10.748623 7 C px 123 6.582440 5 C px 150 -6.516620 6 C px 96 -5.886056 4 C px 124 4.552521 5 C py 258 4.072943 10 N px 178 -3.464449 7 C py 42 3.400647 2 N px Vector 81 Occ=0.000000D+00 E= 2.889924D-01 MO Center= 1.1D+00, -2.9D-02, 5.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.776222 6 C s 95 -7.050432 4 C s 177 -6.918316 7 C px 392 -6.584492 16 H s 41 6.380505 2 N s 150 6.327869 6 C px 14 -3.901989 1 O s 284 3.602683 11 O s 203 3.304824 8 O s 311 -3.317913 12 O s Vector 82 Occ=0.000000D+00 E= 3.020101D-01 MO Center= -1.1D+00, -1.7D-01, -3.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.678050 4 C s 149 -14.726291 6 C s 340 14.155805 13 C py 257 -10.062205 10 N s 42 -9.922990 2 N px 68 -8.753529 3 O s 284 8.168062 11 O s 341 6.537930 13 C pz 96 6.498972 4 C px 258 6.420125 10 N px Vector 83 Occ=0.000000D+00 E= 3.059264D-01 MO Center= -4.3D-01, -6.2D-02, 2.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -74.267255 6 C s 95 72.892541 4 C s 178 -24.977073 7 C py 231 23.476807 9 C px 177 17.846073 7 C px 232 16.983924 9 C py 340 15.019625 13 C py 123 14.049629 5 C px 233 12.416096 9 C pz 230 9.482748 9 C s Vector 84 Occ=0.000000D+00 E= 3.174432D-01 MO Center= 6.1D-01, 2.9D-01, 2.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.412598 10 N s 232 -8.195903 9 C py 311 -5.735830 12 O s 233 -3.667783 9 C pz 124 -3.546166 5 C py 150 3.239720 6 C px 341 3.069701 13 C pz 259 2.991390 10 N py 392 -2.670662 16 H s 260 2.612430 10 N pz Vector 85 Occ=0.000000D+00 E= 3.226772D-01 MO Center= 2.4D-01, -1.6D-01, -3.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 23.143514 6 C s 95 -17.536036 4 C s 231 -12.842598 9 C px 41 -11.695504 2 N s 97 -9.633339 4 C py 257 -8.633347 10 N s 96 -6.808900 4 C px 150 -5.454794 6 C px 340 -4.137497 13 C py 338 3.989173 13 C s Vector 86 Occ=0.000000D+00 E= 3.281132D-01 MO Center= 2.4D-01, -8.6D-01, 5.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 12.399688 2 N s 97 12.377092 4 C py 232 9.158059 9 C py 257 -7.361646 10 N s 340 -7.368630 13 C py 14 -6.277507 1 O s 43 -5.119827 2 N py 124 -5.057501 5 C py 231 -3.971715 9 C px 177 3.488565 7 C px Vector 87 Occ=0.000000D+00 E= 3.297554D-01 MO Center= -5.1D-02, -3.7D-01, 3.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 17.209734 4 C s 149 -12.463276 6 C s 41 -8.666210 2 N s 257 -6.919967 10 N s 150 5.988890 6 C px 340 5.983308 13 C py 178 -5.177983 7 C py 231 5.055104 9 C px 232 4.763967 9 C py 392 -4.263951 16 H s Vector 88 Occ=0.000000D+00 E= 3.403563D-01 MO Center= 8.7D-02, 1.9D-01, -2.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -13.334488 10 N s 97 13.258886 4 C py 232 12.633066 9 C py 41 12.470503 2 N s 149 -10.992512 6 C s 95 10.551900 4 C s 311 6.200050 12 O s 233 5.912277 9 C pz 96 4.976964 4 C px 340 -4.907143 13 C py Vector 89 Occ=0.000000D+00 E= 3.492232D-01 MO Center= -2.0D-01, -5.8D-01, -6.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 6.340360 6 C px 231 5.349240 9 C px 124 -4.212811 5 C py 392 -3.444127 16 H s 257 3.417960 10 N s 258 -3.410135 10 N px 177 -3.219786 7 C px 149 -3.166347 6 C s 284 -3.088429 11 O s 96 2.971614 4 C px Vector 90 Occ=0.000000D+00 E= 3.547128D-01 MO Center= -3.2D-01, -7.2D-02, -5.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.704845 10 N s 340 -4.632376 13 C py 95 -3.374668 4 C s 41 -3.157239 2 N s 149 2.907420 6 C s 98 -1.946472 4 C pz 232 -1.590756 9 C py 150 1.562519 6 C px 43 -1.462876 2 N py 124 -1.396344 5 C py Vector 91 Occ=0.000000D+00 E= 3.620896D-01 MO Center= 1.6D-01, 1.1D-01, -4.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 25.780489 4 C s 149 -23.165134 6 C s 150 10.827789 6 C px 340 10.674053 13 C py 97 8.005859 4 C py 96 7.597181 4 C px 231 7.570536 9 C px 42 -7.067698 2 N px 68 -5.924366 3 O s 41 5.680182 2 N s Vector 92 Occ=0.000000D+00 E= 3.655981D-01 MO Center= -4.9D-01, 5.3D-02, -3.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 8.718638 9 C py 41 8.377944 2 N s 149 -7.287984 6 C s 95 7.082468 4 C s 98 6.691700 4 C pz 97 6.104393 4 C py 178 -5.352602 7 C py 259 -4.332873 10 N py 257 -4.153254 10 N s 150 3.154250 6 C px Vector 93 Occ=0.000000D+00 E= 3.728411D-01 MO Center= 7.7D-02, 8.3D-01, 5.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 14.584229 10 N s 232 -6.817030 9 C py 41 5.708436 2 N s 284 -5.541361 11 O s 231 5.280541 9 C px 178 4.635531 7 C py 179 3.851745 7 C pz 258 -3.524828 10 N px 233 -3.468391 9 C pz 230 -3.094108 9 C s Vector 94 Occ=0.000000D+00 E= 3.799589D-01 MO Center= 1.1D-01, 2.3D-01, -1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 26.301889 6 C s 95 -22.562264 4 C s 177 -12.559451 7 C px 340 -10.807135 13 C py 178 7.895965 7 C py 257 -7.441958 10 N s 123 -6.254336 5 C px 258 -4.912382 10 N px 311 4.621712 12 O s 231 -4.385437 9 C px Vector 95 Occ=0.000000D+00 E= 3.844514D-01 MO Center= 2.5D-01, 8.4D-01, 2.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 11.042594 4 C s 149 -10.456680 6 C s 340 5.840335 13 C py 177 4.586827 7 C px 41 -3.649077 2 N s 311 -3.175617 12 O s 150 3.069271 6 C px 260 2.766190 10 N pz 172 2.202609 7 C s 231 2.113321 9 C px Vector 96 Occ=0.000000D+00 E= 3.900431D-01 MO Center= 1.8D-01, 6.8D-01, 1.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.984459 4 C s 340 8.670662 13 C py 149 -6.735315 6 C s 177 5.593559 7 C px 232 -4.607111 9 C py 341 -3.773708 13 C pz 150 3.378706 6 C px 233 3.139530 9 C pz 339 2.876099 13 C px 392 -2.751819 16 H s Vector 97 Occ=0.000000D+00 E= 3.934988D-01 MO Center= 4.3D-01, -4.8D-02, 3.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.098378 4 C s 149 -6.632493 6 C s 340 5.956910 13 C py 41 4.078985 2 N s 124 4.023481 5 C py 178 -3.932266 7 C py 179 -3.226496 7 C pz 382 3.147763 15 H s 258 3.032825 10 N px 150 2.869625 6 C px Vector 98 Occ=0.000000D+00 E= 3.985261D-01 MO Center= 5.6D-01, -5.4D-01, 3.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.832453 6 C s 124 6.012692 5 C py 150 5.466499 6 C px 382 5.322232 15 H s 123 -5.020376 5 C px 392 -4.261068 16 H s 177 -3.918950 7 C px 95 -3.828585 4 C s 179 3.111052 7 C pz 381 2.876007 15 H s Vector 99 Occ=0.000000D+00 E= 4.046510D-01 MO Center= 2.6D-01, 1.9D-01, 3.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -15.416018 6 C s 95 14.218208 4 C s 257 10.774258 10 N s 177 7.023190 7 C px 97 6.765263 4 C py 98 5.183222 4 C pz 150 5.171180 6 C px 231 4.810553 9 C px 233 4.763260 9 C pz 43 -3.569145 2 N py Vector 100 Occ=0.000000D+00 E= 4.101211D-01 MO Center= 1.4D-01, -3.7D-01, 8.7D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.756570 4 C s 340 12.577729 13 C py 149 -11.845510 6 C s 124 7.029556 5 C py 177 6.950018 7 C px 151 -6.812672 6 C py 41 -6.185877 2 N s 232 -5.678883 9 C py 150 4.959871 6 C px 97 -4.676041 4 C py Vector 101 Occ=0.000000D+00 E= 4.147726D-01 MO Center= 3.0D-02, 6.9D-01, 1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.897740 6 C s 95 -7.035429 4 C s 339 5.960562 13 C px 150 4.372971 6 C px 260 3.587394 10 N pz 412 3.365178 18 H s 311 -3.201161 12 O s 340 -3.200373 13 C py 392 -3.151628 16 H s 177 -2.749456 7 C px Vector 102 Occ=0.000000D+00 E= 4.184778D-01 MO Center= 5.3D-02, -8.2D-01, -1.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 11.359269 6 C px 231 11.125287 9 C px 149 -9.605461 6 C s 95 8.091125 4 C s 392 -6.655758 16 H s 257 6.501805 10 N s 124 5.505056 5 C py 338 -5.505595 13 C s 382 4.506553 15 H s 96 4.289612 4 C px Vector 103 Occ=0.000000D+00 E= 4.264867D-01 MO Center= -5.5D-02, -2.3D-02, 1.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 55.421616 4 C s 149 -50.895818 6 C s 178 -19.436310 7 C py 232 19.020722 9 C py 41 -17.935315 2 N s 177 14.205937 7 C px 231 13.216196 9 C px 230 9.185453 9 C s 97 8.690597 4 C py 341 7.343018 13 C pz Vector 104 Occ=0.000000D+00 E= 4.320339D-01 MO Center= -8.3D-02, -5.0D-01, -3.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 11.249662 2 N px 123 8.803788 5 C px 68 7.971652 3 O s 96 -7.728666 4 C px 149 -7.498338 6 C s 43 -7.155528 2 N py 95 6.860422 4 C s 14 -6.751193 1 O s 178 -6.461455 7 C py 232 6.160859 9 C py Vector 105 Occ=0.000000D+00 E= 4.336366D-01 MO Center= -1.8D-01, 1.0D+00, 3.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 31.939640 4 C s 149 -30.590765 6 C s 231 15.866085 9 C px 178 -10.436044 7 C py 258 -10.325390 10 N px 233 10.175823 9 C pz 150 9.379017 6 C px 232 8.113666 9 C py 260 -7.803557 10 N pz 311 7.583846 12 O s Vector 106 Occ=0.000000D+00 E= 4.409048D-01 MO Center= 2.0D-01, -7.5D-01, -1.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 34.462733 6 C s 95 -31.307179 4 C s 177 -14.129015 7 C px 123 -11.090280 5 C px 178 10.405243 7 C py 340 -8.216383 13 C py 233 -8.106775 9 C pz 150 7.374189 6 C px 231 -6.851934 9 C px 392 -6.150203 16 H s Vector 107 Occ=0.000000D+00 E= 4.452351D-01 MO Center= 1.1D-02, -5.6D-01, -3.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 7.202304 4 C pz 203 -6.500443 8 O s 177 6.105832 7 C px 44 -5.627743 2 N pz 150 -5.449765 6 C px 149 -4.188620 6 C s 259 -4.173750 10 N py 340 3.965235 13 C py 341 -3.937732 13 C pz 392 3.722277 16 H s Vector 108 Occ=0.000000D+00 E= 4.472984D-01 MO Center= 8.3D-02, -2.9D-01, 8.0D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.677322 4 C s 149 -6.416454 6 C s 177 4.961362 7 C px 232 4.284299 9 C py 124 3.727735 5 C py 382 3.504464 15 H s 179 3.373337 7 C pz 259 -3.281760 10 N py 203 -2.746549 8 O s 341 2.704586 13 C pz Vector 109 Occ=0.000000D+00 E= 4.556325D-01 MO Center= -3.3D-01, 2.7D-01, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.453792 6 C s 95 -9.585474 4 C s 232 -6.767052 9 C py 340 6.795710 13 C py 233 -6.712211 9 C pz 97 -6.498867 4 C py 257 -5.038413 10 N s 178 4.459443 7 C py 231 -4.442830 9 C px 177 -4.090317 7 C px Vector 110 Occ=0.000000D+00 E= 4.582990D-01 MO Center= 2.8D-01, -1.1D-01, 4.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 18.238116 6 C s 95 -14.086297 4 C s 124 -9.570644 5 C py 203 -8.749273 8 O s 233 -7.943651 9 C pz 340 -7.806686 13 C py 177 -6.594111 7 C px 178 6.061233 7 C py 382 -5.547223 15 H s 338 5.076223 13 C s Vector 111 Occ=0.000000D+00 E= 4.676496D-01 MO Center= -4.7D-01, 4.8D-01, -4.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 -8.991957 13 C px 231 8.185185 9 C px 179 -5.820376 7 C pz 43 4.419465 2 N py 177 -4.408024 7 C px 95 4.147781 4 C s 68 -4.126513 3 O s 259 4.115427 10 N py 340 4.099314 13 C py 233 4.016235 9 C pz Vector 112 Occ=0.000000D+00 E= 4.739751D-01 MO Center= -1.2D-01, -2.5D-02, 1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.283852 4 C s 149 -11.069101 6 C s 258 -7.119315 10 N px 150 6.645132 6 C px 42 -6.501103 2 N px 96 6.087014 4 C px 231 6.086555 9 C px 151 -5.522256 6 C py 284 -5.445741 11 O s 123 -5.311184 5 C px Vector 113 Occ=0.000000D+00 E= 4.795885D-01 MO Center= -3.4D-01, 4.2D-01, 3.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.230031 4 C s 232 -9.032844 9 C py 149 -8.067409 6 C s 259 8.051958 10 N py 340 7.374930 13 C py 177 5.516753 7 C px 311 -4.130925 12 O s 338 3.931367 13 C s 43 -3.862851 2 N py 341 3.613168 13 C pz Vector 114 Occ=0.000000D+00 E= 4.844887D-01 MO Center= -7.2D-01, -2.5D-02, -3.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -58.239909 6 C s 95 56.227975 4 C s 231 26.370665 9 C px 340 17.235491 13 C py 178 -16.906891 7 C py 150 11.482434 6 C px 232 10.345563 9 C py 177 9.978142 7 C px 338 -8.611643 13 C s 233 7.813005 9 C pz Vector 115 Occ=0.000000D+00 E= 4.863180D-01 MO Center= 5.4D-01, 1.3D+00, 5.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 178 10.642027 7 C py 95 -9.479001 4 C s 149 7.988615 6 C s 203 -6.949488 8 O s 232 -6.591262 9 C py 123 -4.602186 5 C px 124 4.362820 5 C py 230 -3.949088 9 C s 257 3.680382 10 N s 382 3.203661 15 H s Vector 116 Occ=0.000000D+00 E= 4.951711D-01 MO Center= -1.5D-01, -1.7D-01, -3.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 9.871193 6 C s 95 -7.385601 4 C s 203 6.557179 8 O s 42 -4.486199 2 N px 177 -4.268058 7 C px 124 -4.239438 5 C py 341 -3.904782 13 C pz 340 -3.879398 13 C py 401 -3.829547 17 H s 98 3.636490 4 C pz Vector 117 Occ=0.000000D+00 E= 5.071088D-01 MO Center= -2.6D-01, -4.7D-01, -5.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.983421 2 N py 340 6.947073 13 C py 14 6.501446 1 O s 421 -5.290706 19 H s 95 4.850517 4 C s 97 -4.783443 4 C py 260 4.537031 10 N pz 41 -4.319612 2 N s 149 -3.742586 6 C s 232 -3.649371 9 C py Vector 118 Occ=0.000000D+00 E= 5.113569D-01 MO Center= -4.1D-01, -6.0D-01, -6.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 28.539114 4 C s 149 -28.197159 6 C s 177 11.577640 7 C px 232 11.032546 9 C py 97 10.583525 4 C py 43 -7.839321 2 N py 178 -7.447314 7 C py 233 6.557643 9 C pz 14 -5.292370 1 O s 123 5.203479 5 C px Vector 119 Occ=0.000000D+00 E= 5.182263D-01 MO Center= 1.8D-01, 2.0D-02, -4.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 9.281163 13 C py 97 -6.890047 4 C py 203 -6.506937 8 O s 96 -5.778704 4 C px 41 -5.613883 2 N s 68 5.610694 3 O s 42 5.515594 2 N px 124 5.108547 5 C py 177 4.865195 7 C px 232 -4.810380 9 C py Vector 120 Occ=0.000000D+00 E= 5.344569D-01 MO Center= 2.8D-01, 1.3D+00, 6.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 27.961591 4 C s 149 -23.498551 6 C s 257 -17.942786 10 N s 232 16.009837 9 C py 178 -11.111858 7 C py 259 -9.116075 10 N py 311 8.566512 12 O s 233 8.316354 9 C pz 150 6.486580 6 C px 41 -6.329367 2 N s Vector 121 Occ=0.000000D+00 E= 5.430002D-01 MO Center= 8.4D-02, 1.9D-02, 1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 19.534066 4 C s 149 -19.093814 6 C s 257 -10.438861 10 N s 340 8.723170 13 C py 41 8.306866 2 N s 284 6.322418 11 O s 178 -6.281851 7 C py 177 6.009705 7 C px 68 -5.662016 3 O s 232 5.605692 9 C py Vector 122 Occ=0.000000D+00 E= 5.463842D-01 MO Center= -1.9D-01, -6.5D-01, -7.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -39.642165 6 C s 95 39.373578 4 C s 231 12.251806 9 C px 178 -12.006520 7 C py 232 11.706813 9 C py 177 11.549444 7 C px 341 8.418694 13 C pz 233 7.616135 9 C pz 365 7.628206 14 O s 123 6.502392 5 C px Vector 123 Occ=0.000000D+00 E= 5.547764D-01 MO Center= -7.2D-01, -3.2D-01, -2.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 21.980512 2 N s 14 -9.332118 1 O s 68 -8.393304 3 O s 257 6.978230 10 N s 95 -6.519397 4 C s 284 -5.970524 11 O s 149 4.684647 6 C s 311 -3.950652 12 O s 96 3.775586 4 C px 341 -3.745084 13 C pz Vector 124 Occ=0.000000D+00 E= 5.582918D-01 MO Center= -1.1D+00, -1.7D-01, -4.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 17.024534 10 N s 41 14.320774 2 N s 232 -10.379095 9 C py 178 7.502657 7 C py 95 -7.409057 4 C s 284 -7.105062 11 O s 97 7.008654 4 C py 339 6.518450 13 C px 68 -5.835868 3 O s 42 -5.015099 2 N px Vector 125 Occ=0.000000D+00 E= 5.731923D-01 MO Center= -3.8D-01, 1.1D+00, -6.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 15.475929 14 O s 149 -13.121619 6 C s 257 11.530612 10 N s 95 10.597761 4 C s 231 8.398367 9 C px 421 -8.226453 19 H s 258 -6.223129 10 N px 284 -6.035527 11 O s 340 -5.370820 13 C py 338 -4.777926 13 C s Vector 126 Occ=0.000000D+00 E= 5.810941D-01 MO Center= -3.8D-01, 3.7D-01, -2.1D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 28.303323 10 N s 41 -17.783805 2 N s 232 -13.144557 9 C py 284 -12.593487 11 O s 311 -10.780098 12 O s 14 10.096129 1 O s 97 -9.396133 4 C py 259 5.557235 10 N py 43 5.118486 2 N py 68 4.387033 3 O s Vector 127 Occ=0.000000D+00 E= 5.996456D-01 MO Center= 3.5D-01, -2.3D-01, 2.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -36.744156 6 C s 95 35.808520 4 C s 41 -16.840732 2 N s 178 -12.461524 7 C py 232 11.617705 9 C py 231 10.969790 9 C px 68 8.630263 3 O s 177 8.138078 7 C px 311 7.804152 12 O s 233 6.220321 9 C pz Vector 128 Occ=0.000000D+00 E= 6.223188D-01 MO Center= 1.1D+00, -2.8D-01, 1.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 12.896804 6 C s 95 -11.322462 4 C s 284 6.462728 11 O s 68 -5.829211 3 O s 232 -5.582302 9 C py 14 5.313040 1 O s 43 4.963090 2 N py 311 -4.861710 12 O s 178 4.727181 7 C py 97 -4.665720 4 C py Vector 129 Occ=0.000000D+00 E= 6.377309D-01 MO Center= 5.1D-01, -2.4D-01, 3.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -12.645295 12 O s 149 -12.183435 6 C s 68 12.079400 3 O s 42 9.812390 2 N px 257 9.560652 10 N s 95 9.362218 4 C s 177 7.965708 7 C px 258 7.604313 10 N px 14 -7.434843 1 O s 123 6.160825 5 C px Vector 130 Occ=0.000000D+00 E= 6.441809D-01 MO Center= 7.2D-01, 8.0D-01, 4.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 15.653950 12 O s 284 -11.932006 11 O s 258 -9.557756 10 N px 260 -8.139241 10 N pz 340 -7.609622 13 C py 97 7.046764 4 C py 41 6.248909 2 N s 259 -5.968200 10 N py 232 5.479969 9 C py 68 -4.334364 3 O s Vector 131 Occ=0.000000D+00 E= 6.483719D-01 MO Center= 5.7D-01, -8.8D-01, 1.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.605433 3 O s 150 9.629208 6 C px 42 7.884234 2 N px 14 -7.016471 1 O s 392 -6.449954 16 H s 43 -6.369085 2 N py 41 -6.089195 2 N s 118 5.569166 5 C s 145 -5.594930 6 C s 95 5.457606 4 C s Vector 132 Occ=0.000000D+00 E= 6.636228D-01 MO Center= 5.7D-01, 2.0D-01, -2.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 6.525197 13 C py 257 5.370297 10 N s 95 5.206840 4 C s 149 -4.991697 6 C s 150 4.819437 6 C px 68 -4.771194 3 O s 42 -4.544013 2 N px 41 4.239262 2 N s 311 -3.845466 12 O s 96 3.245330 4 C px Vector 133 Occ=0.000000D+00 E= 6.753034D-01 MO Center= 5.7D-01, -1.4D-01, 9.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 7.655340 11 O s 340 -7.534230 13 C py 257 -6.183719 10 N s 14 -5.808154 1 O s 97 4.998539 4 C py 149 5.004678 6 C s 43 -4.887288 2 N py 68 4.577134 3 O s 232 4.463869 9 C py 42 4.305238 2 N px Vector 134 Occ=0.000000D+00 E= 6.818512D-01 MO Center= 6.6D-02, 4.1D-01, 4.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 26.414321 4 C s 149 -26.318829 6 C s 311 -13.632815 12 O s 284 13.410125 11 O s 340 11.379610 13 C py 68 -11.271968 3 O s 14 10.878826 1 O s 178 -10.336921 7 C py 42 -9.615797 2 N px 258 9.606132 10 N px Vector 135 Occ=0.000000D+00 E= 6.869518D-01 MO Center= 4.4D-01, -1.1D+00, -2.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 16.212805 1 O s 149 14.015645 6 C s 95 -12.655903 4 C s 68 -12.396122 3 O s 42 -10.645767 2 N px 43 9.628877 2 N py 232 -6.448558 9 C py 123 -6.296140 5 C px 178 6.269359 7 C py 97 -5.934770 4 C py Vector 136 Occ=0.000000D+00 E= 6.962278D-01 MO Center= 2.6D-01, -6.0D-01, -1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -17.272707 6 C s 95 16.378568 4 C s 97 8.132323 4 C py 14 -7.957502 1 O s 41 6.033577 2 N s 232 5.773250 9 C py 421 -5.526956 19 H s 178 -5.110493 7 C py 123 4.779322 5 C px 231 4.625233 9 C px Vector 137 Occ=0.000000D+00 E= 7.003241D-01 MO Center= 1.1D+00, -5.3D-01, 1.8D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.272380 2 N s 149 -6.518613 6 C s 95 6.398437 4 C s 232 5.765592 9 C py 97 5.097725 4 C py 257 -4.838576 10 N s 311 4.089535 12 O s 98 3.912926 4 C pz 233 3.295545 9 C pz 96 3.220061 4 C px Vector 138 Occ=0.000000D+00 E= 7.107316D-01 MO Center= 4.1D-01, 5.3D-01, 3.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.318137 6 C s 95 -9.200701 4 C s 41 -8.064324 2 N s 257 -5.134031 10 N s 97 -4.822723 4 C py 177 -4.725251 7 C px 336 -3.933869 13 C py 68 3.401668 3 O s 284 3.324731 11 O s 340 -3.148535 13 C py Vector 139 Occ=0.000000D+00 E= 7.204760D-01 MO Center= 4.2D-01, -5.8D-01, 1.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 -6.958624 13 C py 41 6.597876 2 N s 95 -6.244390 4 C s 14 -5.796652 1 O s 311 4.823649 12 O s 43 -4.748482 2 N py 258 -4.338857 10 N px 97 4.302004 4 C py 177 -3.943730 7 C px 149 3.645957 6 C s Vector 140 Occ=0.000000D+00 E= 7.236146D-01 MO Center= 1.0D+00, 3.4D-01, 4.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 231 6.102326 9 C px 118 -5.354164 5 C s 177 -4.097861 7 C px 258 -3.904431 10 N px 145 3.512755 6 C s 150 3.527289 6 C px 120 -3.042071 5 C py 147 -3.037494 6 C py 257 3.011147 10 N s 96 2.959357 4 C px Vector 141 Occ=0.000000D+00 E= 7.471103D-01 MO Center= 1.9D-01, -1.4D-01, 1.9D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.695111 4 C s 149 -18.663816 6 C s 340 9.242683 13 C py 257 -8.915044 10 N s 177 7.842949 7 C px 284 5.669188 11 O s 178 -5.576688 7 C py 232 4.678313 9 C py 41 -4.371914 2 N s 258 4.125851 10 N px Vector 142 Occ=0.000000D+00 E= 7.529874D-01 MO Center= 1.0D+00, -3.6D-01, 1.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.679241 1 O s 95 5.576266 4 C s 149 -4.790232 6 C s 42 -4.276680 2 N px 172 -4.199959 7 C s 124 4.013756 5 C py 43 3.675690 2 N py 91 3.666535 4 C s 68 -3.576712 3 O s 147 3.518779 6 C py Vector 143 Occ=0.000000D+00 E= 7.594454D-01 MO Center= 1.2D-02, -4.7D-02, -2.0D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.917076 4 C s 149 -12.771994 6 C s 340 9.306398 13 C py 68 -5.755958 3 O s 14 4.927756 1 O s 42 -4.769445 2 N px 177 3.972619 7 C px 231 3.884255 9 C px 150 3.244301 6 C px 339 -3.214230 13 C px Vector 144 Occ=0.000000D+00 E= 7.774688D-01 MO Center= 8.0D-02, -9.0D-02, -2.8D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.899643 4 C s 149 -14.517240 6 C s 284 8.185000 11 O s 177 8.046610 7 C px 41 -7.386303 2 N s 311 -6.677947 12 O s 340 6.624850 13 C py 258 6.145350 10 N px 260 5.270640 10 N pz 150 -4.745251 6 C px Vector 145 Occ=0.000000D+00 E= 7.899867D-01 MO Center= -2.8D-01, -2.2D-01, 1.6D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.073726 6 C s 95 -6.035190 4 C s 411 -5.776967 18 H s 97 4.919399 4 C py 233 -4.775820 9 C pz 41 4.578798 2 N s 177 -4.533346 7 C px 340 -4.301616 13 C py 339 -3.864404 13 C px 232 -3.786277 9 C py Vector 146 Occ=0.000000D+00 E= 7.981782D-01 MO Center= -1.0D-01, 1.8D-01, -1.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.752395 10 N s 233 4.326636 9 C pz 260 -4.042943 10 N pz 149 -3.985404 6 C s 259 -3.729872 10 N py 338 -3.343551 13 C s 228 -3.323398 9 C py 284 -3.339514 11 O s 341 -3.220546 13 C pz 172 -2.844670 7 C s Vector 147 Occ=0.000000D+00 E= 8.052898D-01 MO Center= 5.5D-01, -6.5D-01, 1.7D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.121315 10 N s 41 4.606812 2 N s 227 4.398696 9 C px 232 -3.395462 9 C py 411 -2.884383 18 H s 93 2.799184 4 C py 172 -2.774600 7 C s 341 2.687353 13 C pz 421 -2.664763 19 H s 231 2.608197 9 C px Vector 148 Occ=0.000000D+00 E= 8.106150D-01 MO Center= 9.0D-01, -7.8D-01, -4.5D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.161949 2 N s 97 6.640153 4 C py 124 -5.528938 5 C py 340 -4.896071 13 C py 381 -4.086719 15 H s 14 -3.701896 1 O s 150 -3.700811 6 C px 123 3.679921 5 C px 232 3.310035 9 C py 151 3.247937 6 C py Vector 149 Occ=0.000000D+00 E= 8.273269D-01 MO Center= 6.5D-01, -5.3D-01, 1.4D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.440025 10 N s 124 -5.767814 5 C py 381 -4.784995 15 H s 120 -4.214213 5 C py 365 -3.242378 14 O s 41 3.195212 2 N s 382 -3.162461 15 H s 226 3.092514 9 C s 123 3.035475 5 C px 232 -2.836811 9 C py Vector 150 Occ=0.000000D+00 E= 8.312771D-01 MO Center= -1.5D-01, -6.6D-02, -4.7D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.975586 13 C s 257 2.948017 10 N s 227 2.904811 9 C px 172 -2.278135 7 C s 411 -1.985770 18 H s 150 -1.906760 6 C px 253 1.849814 10 N s 120 -1.713299 5 C py 381 -1.633899 15 H s 260 -1.602232 10 N pz Vector 151 Occ=0.000000D+00 E= 8.451243D-01 MO Center= 8.9D-01, -4.1D-01, -4.1D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 10.102909 6 C px 95 8.863285 4 C s 149 -6.724756 6 C s 146 5.384377 6 C px 392 -5.323591 16 H s 123 -5.261398 5 C px 42 -5.142575 2 N px 145 -5.045371 6 C s 391 -4.777091 16 H s 93 -4.730928 4 C py Vector 152 Occ=0.000000D+00 E= 8.569388D-01 MO Center= 1.7D+00, 4.9D-01, 5.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 9.663495 6 C px 95 8.199515 4 C s 231 8.056302 9 C px 149 -6.553473 6 C s 145 4.729708 6 C s 392 -4.214495 16 H s 391 -4.076537 16 H s 258 -3.487951 10 N px 96 3.263794 4 C px 177 -3.083331 7 C px Vector 153 Occ=0.000000D+00 E= 8.746933D-01 MO Center= 1.2D+00, 7.3D-01, 7.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.470095 10 N s 95 -4.122897 4 C s 150 -3.580274 6 C px 259 -3.000278 10 N py 97 -2.960252 4 C py 124 2.966608 5 C py 149 2.963328 6 C s 258 2.691466 10 N px 228 -2.570749 9 C py 253 2.506045 10 N s Vector 154 Occ=0.000000D+00 E= 8.853900D-01 MO Center= 6.2D-01, 1.1D-01, 4.5D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.824327 6 C s 41 5.366827 2 N s 227 -4.938039 9 C px 365 -4.386076 14 O s 173 -4.347409 7 C px 68 -3.158103 3 O s 95 3.035084 4 C s 229 -2.974467 9 C pz 336 -2.559716 13 C py 97 2.312870 4 C py Vector 155 Occ=0.000000D+00 E= 9.007390D-01 MO Center= 1.4D+00, -7.3D-01, 2.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.107954 6 C s 119 -5.520665 5 C px 147 -5.527347 6 C py 124 -3.995591 5 C py 92 -3.411033 4 C px 284 -3.224592 11 O s 118 -3.106590 5 C s 258 -2.948783 10 N px 336 2.938926 13 C py 174 -2.853695 7 C py Vector 156 Occ=0.000000D+00 E= 9.072089D-01 MO Center= 9.3D-01, -3.4D-01, 6.6D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 12.209585 6 C s 95 -10.717404 4 C s 227 -8.311705 9 C px 118 7.488439 5 C s 257 -6.916198 10 N s 177 -6.635339 7 C px 173 -6.599468 7 C px 147 5.546258 6 C py 91 -5.165858 4 C s 203 5.020124 8 O s Vector 157 Occ=0.000000D+00 E= 9.281523D-01 MO Center= 7.8D-01, 7.3D-01, 4.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.830009 10 N s 226 -7.590748 9 C s 95 -7.231119 4 C s 232 -6.513713 9 C py 149 4.944022 6 C s 311 -4.418803 12 O s 233 -2.961580 9 C pz 97 -2.867915 4 C py 178 2.670804 7 C py 145 2.327943 6 C s Vector 158 Occ=0.000000D+00 E= 9.352698D-01 MO Center= 1.1D+00, -4.3D-01, 7.9D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -16.799178 6 C s 95 16.038830 4 C s 118 10.963208 5 C s 257 7.697582 10 N s 231 7.401907 9 C px 150 7.281250 6 C px 92 -6.524629 4 C px 172 -6.177028 7 C s 226 -5.389381 9 C s 334 -4.714369 13 C s Vector 159 Occ=0.000000D+00 E= 9.474576D-01 MO Center= -7.9D-02, -3.5D-01, -5.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.594361 4 C s 149 -14.254287 6 C s 41 -10.141632 2 N s 118 7.917242 5 C s 92 -7.500813 4 C px 91 5.891127 4 C s 336 5.306677 13 C py 145 -5.252349 6 C s 43 -4.817104 2 N py 178 -4.772015 7 C py Vector 160 Occ=0.000000D+00 E= 9.677691D-01 MO Center= 8.9D-01, 2.4D-01, 4.6D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.073693 4 C s 149 -7.151406 6 C s 91 6.516295 4 C s 172 6.216042 7 C s 41 -5.678134 2 N s 177 5.332084 7 C px 203 -4.933147 8 O s 228 -3.727779 9 C py 226 -3.516792 9 C s 119 2.986361 5 C px Vector 161 Occ=0.000000D+00 E= 9.739710D-01 MO Center= 3.5D-01, -1.2D+00, -2.7D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 9.852353 2 N s 91 -9.035804 4 C s 93 6.954447 4 C py 119 -5.014512 5 C px 334 -4.454116 13 C s 97 4.126171 4 C py 92 -4.038008 4 C px 118 3.772809 5 C s 258 -3.267788 10 N px 145 3.249248 6 C s Vector 162 Occ=0.000000D+00 E= 9.838078D-01 MO Center= 4.1D-01, 5.0D-02, 1.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 12.432066 9 C s 95 8.300650 4 C s 149 -7.058541 6 C s 172 -5.831654 7 C s 173 5.596300 7 C px 91 5.427328 4 C s 232 4.679778 9 C py 257 -4.371549 10 N s 93 4.302734 4 C py 231 4.027190 9 C px Vector 163 Occ=0.000000D+00 E= 9.913854D-01 MO Center= 1.2D+00, 4.1D-02, 2.7D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 173 10.341702 7 C px 95 -9.060383 4 C s 149 7.570752 6 C s 91 -7.346833 4 C s 147 -7.316302 6 C py 203 -6.865079 8 O s 172 6.107608 7 C s 119 -6.004753 5 C px 93 5.814914 4 C py 145 -5.719358 6 C s Vector 164 Occ=0.000000D+00 E= 1.005890D+00 MO Center= 5.3D-02, 7.4D-01, 2.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.002061 6 C s 228 -7.778344 9 C py 118 -6.721019 5 C s 174 6.424528 7 C py 334 -4.942021 13 C s 95 -4.565624 4 C s 149 4.415407 6 C s 92 3.941848 4 C px 229 -3.406289 9 C pz 203 -3.337187 8 O s Vector 165 Occ=0.000000D+00 E= 1.013424D+00 MO Center= 1.1D-01, -2.0D-01, -2.8D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.503125 13 C s 118 -5.394983 5 C s 257 -4.781817 10 N s 92 4.680873 4 C px 232 4.324643 9 C py 93 -3.607937 4 C py 336 -3.291858 13 C py 340 -3.206878 13 C py 41 -3.112057 2 N s 339 -3.091506 13 C px Vector 166 Occ=0.000000D+00 E= 1.018969D+00 MO Center= -2.0D-01, -9.5D-01, -3.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -18.426912 6 C s 95 18.229192 4 C s 177 5.956484 7 C px 41 -5.820189 2 N s 178 -5.202220 7 C py 231 5.132754 9 C px 91 4.991677 4 C s 93 -4.287745 4 C py 118 3.725831 5 C s 123 3.702381 5 C px Vector 167 Occ=0.000000D+00 E= 1.027485D+00 MO Center= -6.7D-01, -7.3D-02, 9.3D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -16.145066 6 C s 95 15.317773 4 C s 231 6.306854 9 C px 232 5.277866 9 C py 178 -4.408256 7 C py 177 4.229903 7 C px 97 3.409382 4 C py 98 3.309408 4 C pz 150 3.107552 6 C px 259 -3.052190 10 N py Vector 168 Occ=0.000000D+00 E= 1.030052D+00 MO Center= 9.5D-02, 9.1D-01, 9.7D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 13.932891 6 C s 95 -11.374182 4 C s 257 -7.954414 10 N s 177 -6.663696 7 C px 174 -5.329028 7 C py 203 5.333014 8 O s 340 -4.742103 13 C py 226 4.635483 9 C s 231 -3.740094 9 C px 233 -3.595702 9 C pz Vector 169 Occ=0.000000D+00 E= 1.054753D+00 MO Center= 1.5D-01, 5.9D-01, 6.5D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.489602 7 C s 203 -7.135729 8 O s 174 5.975140 7 C py 227 -4.371981 9 C px 95 3.986212 4 C s 229 -2.849381 9 C pz 175 2.481935 7 C pz 149 -2.434035 6 C s 228 -2.352934 9 C py 145 2.127020 6 C s Vector 170 Occ=0.000000D+00 E= 1.069728D+00 MO Center= -2.3D-01, -9.9D-01, -1.8D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.066725 2 N s 226 7.300044 9 C s 172 -5.861757 7 C s 95 -5.219441 4 C s 149 4.952911 6 C s 68 -4.235718 3 O s 173 3.351215 7 C px 340 3.269466 13 C py 145 2.889654 6 C s 284 2.783076 11 O s Vector 171 Occ=0.000000D+00 E= 1.090874D+00 MO Center= 2.6D-01, 9.5D-01, 3.8D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.572993 10 N s 226 6.024870 9 C s 95 -4.481838 4 C s 334 -4.005832 13 C s 149 3.640207 6 C s 365 -3.603546 14 O s 311 -3.091614 12 O s 145 2.879176 6 C s 228 -2.819427 9 C py 337 -2.687239 13 C pz Vector 172 Occ=0.000000D+00 E= 1.095869D+00 MO Center= 4.9D-01, -5.0D-01, -2.6D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.954672 4 C s 149 -11.135019 6 C s 91 -8.483607 4 C s 334 7.773902 13 C s 41 -7.434698 2 N s 178 -5.262724 7 C py 231 4.037387 9 C px 93 -3.962918 4 C py 120 3.934079 5 C py 232 3.947023 9 C py Vector 173 Occ=0.000000D+00 E= 1.115110D+00 MO Center= 5.6D-01, 6.9D-01, 3.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.375920 6 C s 118 -8.070294 5 C s 174 6.392401 7 C py 257 6.390152 10 N s 91 5.873063 4 C s 173 -5.780811 7 C px 227 -4.376031 9 C px 334 -4.238430 13 C s 284 -4.186831 11 O s 340 -4.028037 13 C py Vector 174 Occ=0.000000D+00 E= 1.127414D+00 MO Center= 4.1D-01, -1.7D-01, 2.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 8.089614 5 C s 95 7.389077 4 C s 149 -7.302123 6 C s 91 -5.898670 4 C s 119 -3.790387 5 C px 92 -3.771130 4 C px 41 -3.327927 2 N s 145 -3.266143 6 C s 340 3.218356 13 C py 177 2.790902 7 C px Vector 175 Occ=0.000000D+00 E= 1.139080D+00 MO Center= 7.8D-01, -2.5D-01, 6.2D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 13.432961 6 C s 172 -12.799757 7 C s 226 10.089899 9 C s 118 -9.069392 5 C s 91 8.926446 4 C s 146 -7.969968 6 C px 95 7.626555 4 C s 174 7.003234 7 C py 149 -6.923231 6 C s 334 -6.751853 13 C s Vector 176 Occ=0.000000D+00 E= 1.156441D+00 MO Center= 2.8D-01, 6.3D-01, 1.2D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.939072 4 C s 149 -14.899381 6 C s 172 -11.261612 7 C s 226 9.551432 9 C s 118 -6.164453 5 C s 91 6.014098 4 C s 178 -6.032707 7 C py 173 5.259538 7 C px 231 5.050962 9 C px 340 4.948601 13 C py Vector 177 Occ=0.000000D+00 E= 1.160854D+00 MO Center= -7.6D-02, -4.5D-02, -5.1D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 9.475848 13 C s 227 7.247961 9 C px 172 -6.399991 7 C s 173 4.288759 7 C px 174 -4.183675 7 C py 118 3.857776 5 C s 229 3.741358 9 C pz 145 -3.595611 6 C s 336 3.054105 13 C py 91 -2.997325 4 C s Vector 178 Occ=0.000000D+00 E= 1.191582D+00 MO Center= -2.7D-01, 3.8D-01, -4.6D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 13.309993 9 C s 172 -10.485428 7 C s 334 -5.320016 13 C s 173 4.798929 7 C px 91 4.738091 4 C s 95 -4.670608 4 C s 227 4.460808 9 C px 335 -4.462583 13 C px 149 3.295655 6 C s 118 -3.192657 5 C s Vector 179 Occ=0.000000D+00 E= 1.203947D+00 MO Center= 1.2D-02, -3.1D-01, -9.5D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 6.199412 6 C s 172 -4.040286 7 C s 311 -3.587629 12 O s 91 3.201916 4 C s 149 -3.055734 6 C s 95 3.024891 4 C s 257 2.945725 10 N s 334 -2.941790 13 C s 226 2.908022 9 C s 336 2.826993 13 C py Vector 180 Occ=0.000000D+00 E= 1.214744D+00 MO Center= -1.0D-01, 8.1D-02, -1.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -11.129980 6 C s 118 11.056105 5 C s 120 4.353993 5 C py 92 -3.980704 4 C px 146 3.973708 6 C px 336 3.617569 13 C py 174 -3.195278 7 C py 41 -3.024020 2 N s 253 3.014116 10 N s 227 2.563802 9 C px Vector 181 Occ=0.000000D+00 E= 1.224162D+00 MO Center= -8.0D-02, -5.7D-01, -9.6D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.258939 4 C s 149 -12.956587 6 C s 118 10.857450 5 C s 91 -9.978288 4 C s 145 -8.170774 6 C s 41 -6.543782 2 N s 120 5.035426 5 C py 231 4.751434 9 C px 178 -4.691238 7 C py 226 4.060195 9 C s Vector 182 Occ=0.000000D+00 E= 1.225703D+00 MO Center= -4.9D-01, -5.8D-01, -9.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -10.287621 6 C s 95 9.864530 4 C s 37 -5.394825 2 N s 145 -4.915166 6 C s 177 4.822044 7 C px 118 4.096801 5 C s 340 3.972132 13 C py 14 3.361570 1 O s 124 3.092916 5 C py 41 -3.062289 2 N s Vector 183 Occ=0.000000D+00 E= 1.235925D+00 MO Center= -2.5D-01, 1.4D-01, 1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.703311 4 C s 172 -5.553535 7 C s 149 -5.436746 6 C s 334 4.686499 13 C s 226 3.249544 9 C s 340 3.187567 13 C py 145 3.041479 6 C s 118 -2.978567 5 C s 311 -2.991891 12 O s 365 -2.400838 14 O s Vector 184 Occ=0.000000D+00 E= 1.242244D+00 MO Center= 4.1D-01, 6.3D-01, 4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.960343 4 C s 311 3.466881 12 O s 334 -3.171401 13 C s 95 2.828294 4 C s 149 -2.798486 6 C s 14 2.624005 1 O s 203 -2.594995 8 O s 93 2.578768 4 C py 227 2.534101 9 C px 118 -2.512501 5 C s Vector 185 Occ=0.000000D+00 E= 1.252684D+00 MO Center= 7.3D-01, 8.9D-01, 4.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -14.744920 6 C s 95 14.297209 4 C s 172 -9.152243 7 C s 178 -8.380506 7 C py 232 7.837612 9 C py 257 -4.572770 10 N s 231 4.354489 9 C px 203 4.161546 8 O s 365 4.170493 14 O s 145 3.615828 6 C s Vector 186 Occ=0.000000D+00 E= 1.255093D+00 MO Center= -4.4D-01, -1.2D+00, -3.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.386428 6 C s 118 -9.045611 5 C s 91 8.611325 4 C s 149 -7.333136 6 C s 95 6.272256 4 C s 334 -5.970124 13 C s 37 -4.174649 2 N s 172 -3.779612 7 C s 146 -3.578568 6 C px 231 3.472220 9 C px Vector 187 Occ=0.000000D+00 E= 1.256092D+00 MO Center= -2.7D-01, -1.0D+00, -3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -9.875704 5 C s 91 9.324280 4 C s 145 7.606571 6 C s 172 -3.791068 7 C s 340 3.617717 13 C py 146 -3.452055 6 C px 334 -3.326083 13 C s 92 3.241112 4 C px 120 -3.248091 5 C py 95 3.141971 4 C s Vector 188 Occ=0.000000D+00 E= 1.264915D+00 MO Center= -2.3D-01, -4.8D-01, -3.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 5.823684 9 C s 173 5.117294 7 C px 149 -4.633256 6 C s 227 4.492220 9 C px 95 4.052711 4 C s 177 3.876589 7 C px 92 -3.604540 4 C px 203 -3.370519 8 O s 257 3.335149 10 N s 172 -3.055637 7 C s Vector 189 Occ=0.000000D+00 E= 1.277304D+00 MO Center= 4.4D-01, 2.0D-01, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.888707 6 C s 149 -5.701932 6 C s 118 -5.335305 5 C s 95 5.300146 4 C s 119 -5.033915 5 C px 203 -4.386991 8 O s 174 4.340119 7 C py 68 4.306421 3 O s 120 -4.198656 5 C py 14 -4.098958 1 O s Vector 190 Occ=0.000000D+00 E= 1.279837D+00 MO Center= 8.8D-01, 6.3D-01, 4.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -15.331182 6 C s 95 14.369944 4 C s 231 6.587653 9 C px 14 4.767775 1 O s 178 -4.739869 7 C py 233 4.731131 9 C pz 179 -4.166284 7 C pz 145 -4.066651 6 C s 340 4.011993 13 C py 365 3.878293 14 O s Vector 191 Occ=0.000000D+00 E= 1.287175D+00 MO Center= -1.9D-01, 5.1D-02, 1.2D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.029987 4 C s 149 -15.050579 6 C s 145 8.668049 6 C s 340 6.095981 13 C py 178 -5.321840 7 C py 284 5.077927 11 O s 257 -4.867374 10 N s 91 -4.834058 4 C s 68 3.902406 3 O s 120 -3.897561 5 C py Vector 192 Occ=0.000000D+00 E= 1.305877D+00 MO Center= -5.0D-01, 1.2D-01, -1.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -13.145610 6 C s 95 12.781861 4 C s 226 -7.450419 9 C s 172 6.929797 7 C s 173 -5.570054 7 C px 284 -4.952134 11 O s 231 4.811100 9 C px 227 -4.651431 9 C px 340 4.573112 13 C py 93 4.082118 4 C py Vector 193 Occ=0.000000D+00 E= 1.312591D+00 MO Center= -5.3D-01, 8.6D-02, 6.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -10.201868 6 C s 118 9.504544 5 C s 172 8.858444 7 C s 95 6.875790 4 C s 257 -6.130888 10 N s 149 -5.905979 6 C s 146 5.024055 6 C px 120 4.966910 5 C py 91 -4.718861 4 C s 232 4.017026 9 C py Vector 194 Occ=0.000000D+00 E= 1.313539D+00 MO Center= -3.1D-01, -7.2D-01, -3.2D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.892586 4 C s 149 -8.727470 6 C s 226 -7.519096 9 C s 172 7.121449 7 C s 118 6.710101 5 C s 173 -5.617456 7 C px 227 -5.352114 9 C px 68 -5.311827 3 O s 91 -4.881655 4 C s 253 3.910567 10 N s Vector 195 Occ=0.000000D+00 E= 1.327983D+00 MO Center= 7.0D-02, 6.2D-01, -4.0D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 8.079463 11 O s 311 -8.014475 12 O s 334 -7.751741 13 C s 365 6.759338 14 O s 149 -6.026132 6 C s 95 5.626329 4 C s 258 5.207373 10 N px 172 4.880434 7 C s 254 4.141981 10 N px 256 3.994426 10 N pz Vector 196 Occ=0.000000D+00 E= 1.329543D+00 MO Center= -1.9D-01, 6.9D-02, -8.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -17.822746 6 C s 95 17.676220 4 C s 311 6.951340 12 O s 257 -6.289551 10 N s 178 -5.714217 7 C py 232 5.274231 9 C py 227 4.608861 9 C px 177 4.417799 7 C px 340 4.104350 13 C py 97 3.976047 4 C py Vector 197 Occ=0.000000D+00 E= 1.337195D+00 MO Center= -2.9D-01, -3.0D-01, -1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -8.430452 5 C s 14 8.107974 1 O s 68 -7.461178 3 O s 149 7.138963 6 C s 311 -7.021034 12 O s 92 6.376324 4 C px 226 -6.224132 9 C s 42 -6.157190 2 N px 172 5.918808 7 C s 95 -5.821256 4 C s Vector 198 Occ=0.000000D+00 E= 1.347759D+00 MO Center= 1.1D-01, 2.4D-01, 3.1D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.383455 13 C s 172 6.107001 7 C s 228 5.104778 9 C py 118 -4.586897 5 C s 174 -4.554374 7 C py 41 4.365824 2 N s 92 4.148684 4 C px 145 -3.865118 6 C s 253 -3.838274 10 N s 97 3.684904 4 C py Vector 199 Occ=0.000000D+00 E= 1.359863D+00 MO Center= -8.1D-01, -1.4D-01, -2.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.861771 4 C s 149 -13.184530 6 C s 232 6.267781 9 C py 14 6.127092 1 O s 178 -5.696447 7 C py 118 -5.418130 5 C s 257 -5.418357 10 N s 340 4.595021 13 C py 41 -4.422182 2 N s 43 4.245735 2 N py Vector 200 Occ=0.000000D+00 E= 1.365579D+00 MO Center= 3.5D-01, -5.4D-01, -8.5D-03, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 14.860541 7 C s 227 -9.172934 9 C px 226 -6.483996 9 C s 145 -6.375430 6 C s 334 -6.309202 13 C s 173 -5.423908 7 C px 95 -5.313841 4 C s 149 4.697041 6 C s 254 3.690726 10 N px 14 -3.620555 1 O s Vector 201 Occ=0.000000D+00 E= 1.386038D+00 MO Center= 3.8D-01, 1.2D-01, 8.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 11.734063 5 C s 145 -9.306923 6 C s 172 7.870601 7 C s 226 -5.446390 9 C s 92 -5.348701 4 C px 14 -4.445773 1 O s 120 4.383922 5 C py 146 4.129604 6 C px 311 -3.684621 12 O s 68 3.431751 3 O s Vector 202 Occ=0.000000D+00 E= 1.395532D+00 MO Center= -6.6D-01, 6.3D-02, -4.0D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 7.619929 9 C px 172 -5.947409 7 C s 149 -5.858410 6 C s 68 -5.602363 3 O s 95 5.209181 4 C s 41 5.160762 2 N s 340 4.956633 13 C py 42 -4.763372 2 N px 253 4.733407 10 N s 284 -4.487587 11 O s Vector 203 Occ=0.000000D+00 E= 1.398637D+00 MO Center= -8.3D-02, -5.5D-01, -1.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 14.443865 6 C s 118 -9.790994 5 C s 37 8.441411 2 N s 172 -7.451834 7 C s 93 6.807333 4 C py 120 -6.643596 5 C py 41 5.930696 2 N s 146 -5.451776 6 C px 334 -5.230141 13 C s 91 4.725160 4 C s Vector 204 Occ=0.000000D+00 E= 1.411436D+00 MO Center= 6.4D-01, -1.3D-01, -6.8D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.817876 4 C s 334 -5.646794 13 C s 118 4.895936 5 C s 145 -4.893789 6 C s 93 4.389521 4 C py 147 4.248014 6 C py 284 3.214508 11 O s 119 3.185214 5 C px 172 -3.173845 7 C s 38 3.069272 2 N px Vector 205 Occ=0.000000D+00 E= 1.417200D+00 MO Center= 3.7D-03, 8.2D-02, 9.9D-03, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 4.498896 10 N s 334 -4.506054 13 C s 340 -4.063319 13 C py 365 4.019978 14 O s 41 -3.676725 2 N s 145 -2.890357 6 C s 172 2.852617 7 C s 68 2.784602 3 O s 311 -2.749233 12 O s 254 2.652423 10 N px Vector 206 Occ=0.000000D+00 E= 1.437069D+00 MO Center= 2.6D-01, -9.7D-02, 5.8D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 11.386086 13 C s 226 -7.837382 9 C s 14 6.039564 1 O s 93 -5.217631 4 C py 68 -4.818538 3 O s 42 -4.633822 2 N px 43 3.667109 2 N py 91 -3.589780 4 C s 173 -3.504866 7 C px 335 3.454790 13 C px Vector 207 Occ=0.000000D+00 E= 1.446199D+00 MO Center= 1.4D-01, 1.2D+00, 4.5D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 -6.896384 9 C py 91 6.504366 4 C s 334 -6.307820 13 C s 14 5.769074 1 O s 311 -5.699389 12 O s 119 5.543765 5 C px 147 5.306622 6 C py 253 5.229995 10 N s 340 5.205696 13 C py 174 4.906258 7 C py Vector 208 Occ=0.000000D+00 E= 1.464584D+00 MO Center= 6.2D-02, -7.5D-01, -3.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 10.178256 5 C s 92 -4.957009 4 C px 226 -4.861992 9 C s 42 3.859166 2 N px 41 -3.392159 2 N s 68 3.314558 3 O s 120 3.289730 5 C py 257 3.145576 10 N s 147 3.064443 6 C py 91 -2.924789 4 C s Vector 209 Occ=0.000000D+00 E= 1.479971D+00 MO Center= 3.3D-01, -4.1D-01, 3.3D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 10.745915 4 C s 172 -7.992363 7 C s 68 7.262679 3 O s 147 6.538891 6 C py 119 5.692373 5 C px 145 5.572392 6 C s 42 5.193753 2 N px 174 4.774353 7 C py 334 -4.566889 13 C s 284 -4.154295 11 O s Vector 210 Occ=0.000000D+00 E= 1.489423D+00 MO Center= 8.7D-01, -1.2D-01, 2.3D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 13.445940 4 C px 119 13.512693 5 C px 147 11.461266 6 C py 91 11.144036 4 C s 95 10.192768 4 C s 118 -9.134637 5 C s 172 -9.003578 7 C s 149 -8.770171 6 C s 173 -7.722921 7 C px 336 -7.344139 13 C py Vector 211 Occ=0.000000D+00 E= 1.501422D+00 MO Center= 3.7D-01, -4.8D-01, -1.2D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -8.318670 13 C s 145 7.856866 6 C s 149 -6.763021 6 C s 95 6.564207 4 C s 337 -4.021653 13 C pz 227 -3.552539 9 C px 232 3.213771 9 C py 174 3.179257 7 C py 228 -3.048919 9 C py 146 -2.997306 6 C px Vector 212 Occ=0.000000D+00 E= 1.506353D+00 MO Center= 4.3D-01, -7.7D-01, -3.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 18.881738 13 C s 93 -10.510102 4 C py 91 -8.741518 4 C s 95 8.716975 4 C s 149 -8.552668 6 C s 92 6.319639 4 C px 145 -5.802241 6 C s 120 5.505660 5 C py 336 -4.456214 13 C py 172 -4.383516 7 C s Vector 213 Occ=0.000000D+00 E= 1.520591D+00 MO Center= 1.1D-01, -1.5D-01, 1.5D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 15.088477 9 C s 173 10.877320 7 C px 118 -10.134653 5 C s 172 -9.573166 7 C s 227 7.740301 9 C px 95 6.911185 4 C s 147 -5.642651 6 C py 334 5.623108 13 C s 149 -5.204897 6 C s 92 5.126972 4 C px Vector 214 Occ=0.000000D+00 E= 1.525829D+00 MO Center= 4.7D-02, -1.6D-01, -5.5D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.850613 9 C s 41 7.539861 2 N s 284 6.508041 11 O s 334 -6.526469 13 C s 68 -6.126748 3 O s 336 -5.450669 13 C py 91 -5.119973 4 C s 337 -4.740541 13 C pz 257 -4.302109 10 N s 227 -3.852545 9 C px Vector 215 Occ=0.000000D+00 E= 1.542632D+00 MO Center= 2.3D-01, -1.8D-01, -8.3D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.261494 7 C s 118 6.072182 5 C s 91 -5.961959 4 C s 227 -5.531728 9 C px 334 -5.393768 13 C s 119 -4.704779 5 C px 149 -4.623433 6 C s 95 4.455920 4 C s 150 3.276048 6 C px 92 -3.184128 4 C px Vector 216 Occ=0.000000D+00 E= 1.547932D+00 MO Center= 1.0D-01, 1.4D-01, -4.0D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -10.050289 6 C s 95 9.291769 4 C s 145 8.227436 6 C s 91 6.023720 4 C s 172 -5.628627 7 C s 334 -5.087930 13 C s 118 -4.552269 5 C s 231 3.945075 9 C px 146 -3.605487 6 C px 174 3.560836 7 C py Vector 217 Occ=0.000000D+00 E= 1.553502D+00 MO Center= 2.6D-01, -1.3D-01, 1.6D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 12.682597 13 C s 226 -10.020497 9 C s 93 -7.042694 4 C py 147 5.295374 6 C py 95 5.260582 4 C s 337 5.242278 13 C pz 149 -5.143595 6 C s 335 5.030195 13 C px 173 -4.573544 7 C px 119 4.469557 5 C px Vector 218 Occ=0.000000D+00 E= 1.573137D+00 MO Center= 2.1D-02, -2.6D-01, -9.3D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.046493 9 C s 172 -8.355984 7 C s 118 -8.167492 5 C s 173 7.159833 7 C px 227 6.508822 9 C px 149 6.133535 6 C s 95 -6.094795 4 C s 257 4.096061 10 N s 147 -3.065445 6 C py 92 3.002624 4 C px Vector 219 Occ=0.000000D+00 E= 1.593026D+00 MO Center= 9.1D-01, 1.7D-03, 3.2D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.944233 4 C s 118 -7.836113 5 C s 150 -5.073740 6 C px 172 -4.905173 7 C s 227 4.917196 9 C px 119 4.642407 5 C px 95 -4.157416 4 C s 336 4.047987 13 C py 334 3.958720 13 C s 68 3.686898 3 O s Vector 220 Occ=0.000000D+00 E= 1.608480D+00 MO Center= -3.3D-01, 9.7D-01, -1.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.894547 13 C s 145 -7.194126 6 C s 91 -5.702429 4 C s 284 -5.627842 11 O s 227 5.538808 9 C px 173 4.677722 7 C px 257 4.472671 10 N s 118 4.429928 5 C s 149 -3.729740 6 C s 174 -3.703522 7 C py Vector 221 Occ=0.000000D+00 E= 1.615786D+00 MO Center= 8.8D-01, 5.6D-01, 4.6D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 11.934789 4 C s 172 -7.948995 7 C s 227 7.190632 9 C px 336 6.867743 13 C py 95 5.232319 4 C s 41 -4.783485 2 N s 149 -4.601760 6 C s 118 -4.114941 5 C s 401 -4.020491 17 H s 37 -3.172247 2 N s Vector 222 Occ=0.000000D+00 E= 1.631723D+00 MO Center= 1.3D-01, -2.9D-01, 6.2D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -7.788457 9 C s 172 7.591663 7 C s 334 6.976824 13 C s 118 4.106874 5 C s 411 -3.876672 18 H s 149 3.612249 6 C s 146 3.443411 6 C px 145 -3.146989 6 C s 173 -2.783526 7 C px 391 -2.758448 16 H s Vector 223 Occ=0.000000D+00 E= 1.649387D+00 MO Center= 2.3D-01, -2.0D-01, -1.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.806068 6 C s 284 4.297058 11 O s 68 4.020559 3 O s 334 -3.701619 13 C s 258 3.579823 10 N px 150 -3.467968 6 C px 257 -3.252884 10 N s 42 3.208347 2 N px 177 3.127187 7 C px 172 -3.065628 7 C s Vector 224 Occ=0.000000D+00 E= 1.679849D+00 MO Center= 2.2D-01, -5.4D-01, -2.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.720993 6 C s 95 -5.264572 4 C s 91 -4.020392 4 C s 365 -3.555463 14 O s 177 -3.323124 7 C px 226 2.727933 9 C s 150 2.666730 6 C px 336 -2.660561 13 C py 391 -2.570148 16 H s 334 2.316159 13 C s Vector 225 Occ=0.000000D+00 E= 1.702588D+00 MO Center= -1.6D-02, 1.6D-01, -1.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.637436 4 C s 361 -3.119273 14 O s 226 2.891764 9 C s 334 -2.324548 13 C s 149 -1.998740 6 C s 232 1.701383 9 C py 124 -1.681012 5 C py 255 1.677353 10 N py 95 1.552810 4 C s 340 -1.478651 13 C py Vector 226 Occ=0.000000D+00 E= 1.714054D+00 MO Center= -1.5D-01, -1.1D+00, -2.6D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.912137 7 C s 226 -4.732612 9 C s 68 -3.369055 3 O s 381 2.759455 15 H s 124 2.723572 5 C py 123 -2.543723 5 C px 118 -2.389969 5 C s 42 -2.266280 2 N px 340 2.156677 13 C py 14 2.104700 1 O s Vector 227 Occ=0.000000D+00 E= 1.729723D+00 MO Center= 4.9D-01, 1.3D+00, 6.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 10.597492 10 N s 91 8.091780 4 C s 172 -6.757450 7 C s 336 5.212126 13 C py 232 -4.983192 9 C py 253 4.938724 10 N s 311 -4.225787 12 O s 334 -4.071217 13 C s 145 3.867074 6 C s 228 -3.703265 9 C py Vector 228 Occ=0.000000D+00 E= 1.740118D+00 MO Center= -5.9D-01, 5.9D-02, -1.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.269229 6 C s 95 -5.184039 4 C s 411 -4.469493 18 H s 91 3.796654 4 C s 145 3.542284 6 C s 335 -3.552447 13 C px 410 -3.452391 18 H s 150 -3.053043 6 C px 231 -2.940783 9 C px 233 -2.815777 9 C pz Vector 229 Occ=0.000000D+00 E= 1.754574D+00 MO Center= 1.5D-01, -3.6D-01, 1.6D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 4.142722 10 N s 68 4.000754 3 O s 149 -3.812796 6 C s 226 -3.829036 9 C s 120 3.104871 5 C py 95 3.087079 4 C s 311 -3.005214 12 O s 41 -2.934418 2 N s 124 2.902523 5 C py 253 2.890415 10 N s Vector 230 Occ=0.000000D+00 E= 1.783809D+00 MO Center= -3.1D-01, 2.6D-01, 4.5D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.665908 4 C s 149 -4.535345 6 C s 257 -3.905629 10 N s 118 3.641330 5 C s 37 -3.418309 2 N s 232 2.415780 9 C py 92 -2.191290 4 C px 311 2.158055 12 O s 178 -1.929496 7 C py 421 -1.898034 19 H s Vector 231 Occ=0.000000D+00 E= 1.795405D+00 MO Center= -2.0D-01, -1.0D+00, -3.1D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.423576 2 N s 93 4.947508 4 C py 334 -4.765188 13 C s 284 4.631300 11 O s 41 3.603085 2 N s 257 -3.363336 10 N s 92 3.033241 4 C px 97 2.739024 4 C py 14 -2.685999 1 O s 335 -2.502603 13 C px Vector 232 Occ=0.000000D+00 E= 1.809190D+00 MO Center= -1.6D-02, 5.0D-01, 3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.267668 13 C s 91 -8.952639 4 C s 257 -8.799740 10 N s 226 -8.717695 9 C s 95 7.820991 4 C s 41 -7.460918 2 N s 311 7.408134 12 O s 149 -6.396713 6 C s 118 5.662968 5 C s 14 5.139002 1 O s Vector 233 Occ=0.000000D+00 E= 1.816072D+00 MO Center= -1.6D-01, -2.4D-01, -1.1D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 11.049073 9 C s 172 -9.148019 7 C s 41 5.428394 2 N s 91 -4.571922 4 C s 257 -4.175783 10 N s 95 -3.635054 4 C s 149 3.505870 6 C s 227 3.507089 9 C px 173 3.488577 7 C px 228 2.957632 9 C py Vector 234 Occ=0.000000D+00 E= 1.830741D+00 MO Center= -6.9D-01, -1.6D+00, -4.6D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 15.791504 2 N s 226 -9.617643 9 C s 14 -7.297314 1 O s 68 -6.011468 3 O s 95 -5.782572 4 C s 97 5.571015 4 C py 334 5.515364 13 C s 149 4.914946 6 C s 145 -4.410907 6 C s 172 4.225230 7 C s Vector 235 Occ=0.000000D+00 E= 1.839515D+00 MO Center= -2.8D-01, 1.3D+00, 4.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 12.144063 4 C s 257 -12.026829 10 N s 118 -7.717916 5 C s 284 7.642369 11 O s 253 6.871375 10 N s 334 -6.813386 13 C s 41 -5.891156 2 N s 232 5.605023 9 C py 145 5.198827 6 C s 174 5.132013 7 C py Vector 236 Occ=0.000000D+00 E= 1.854355D+00 MO Center= 8.4D-01, -1.7D-01, 1.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 18.103187 5 C s 145 -15.551473 6 C s 91 -13.743105 4 C s 172 10.690142 7 C s 37 4.146315 2 N s 226 -3.387394 9 C s 95 -3.297686 4 C s 92 -3.204800 4 C px 199 -3.199578 8 O s 119 -2.959684 5 C px Vector 237 Occ=0.000000D+00 E= 1.864387D+00 MO Center= -3.7D-01, 2.0D-01, 1.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -8.749030 10 N s 91 8.119701 4 C s 118 -6.802501 5 C s 226 6.824169 9 C s 14 -5.146225 1 O s 227 -5.146557 9 C px 253 -4.386354 10 N s 232 3.830568 9 C py 255 3.712677 10 N py 145 3.517330 6 C s Vector 238 Occ=0.000000D+00 E= 1.880604D+00 MO Center= -4.3D-02, 6.9D-01, 2.9D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 7.247971 12 O s 284 -5.469332 11 O s 41 4.658893 2 N s 227 -4.637679 9 C px 258 -4.191032 10 N px 173 -4.134332 7 C px 336 -3.867145 13 C py 93 -3.518328 4 C py 257 -3.488488 10 N s 260 -3.282159 10 N pz Vector 239 Occ=0.000000D+00 E= 1.886374D+00 MO Center= -7.7D-02, 1.6D-01, -1.4D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.192095 4 C s 149 -4.658367 6 C s 93 3.684283 4 C py 145 3.672982 6 C s 91 -3.446945 4 C s 172 -3.397443 7 C s 92 -3.259058 4 C px 226 3.237114 9 C s 311 -3.159955 12 O s 336 3.045382 13 C py Vector 240 Occ=0.000000D+00 E= 1.923384D+00 MO Center= -4.8D-01, -1.3D+00, -4.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.031196 1 O s 68 -7.815218 3 O s 42 -5.862772 2 N px 43 4.367028 2 N py 145 -4.382143 6 C s 228 2.954027 9 C py 311 2.851693 12 O s 253 -2.810104 10 N s 64 2.596871 3 O s 284 -2.574182 11 O s Vector 241 Occ=0.000000D+00 E= 1.940038D+00 MO Center= -2.5D-01, -7.1D-01, -8.8D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 12.069674 6 C s 118 -9.155796 5 C s 68 -8.270178 3 O s 14 6.840048 1 O s 334 -6.533238 13 C s 257 6.343672 10 N s 91 6.223508 4 C s 42 -6.143357 2 N px 95 5.709135 4 C s 149 -5.542187 6 C s Vector 242 Occ=0.000000D+00 E= 1.956182D+00 MO Center= 1.6D-01, 1.2D-01, 2.2D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 19.235923 6 C s 118 -17.048692 5 C s 334 -9.522178 13 C s 172 -9.051383 7 C s 311 9.049841 12 O s 93 7.955386 4 C py 41 7.604229 2 N s 284 -7.213584 11 O s 120 -6.877224 5 C py 91 6.478311 4 C s Vector 243 Occ=0.000000D+00 E= 1.973515D+00 MO Center= -3.8D-01, 3.9D-01, 9.7D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.542126 5 C s 172 9.582439 7 C s 145 -9.253429 6 C s 226 -7.218237 9 C s 254 4.503674 10 N px 284 -4.166761 11 O s 92 -4.130548 4 C px 253 3.980034 10 N s 146 3.730265 6 C px 93 -3.527324 4 C py Vector 244 Occ=0.000000D+00 E= 1.995630D+00 MO Center= 4.5D-01, 7.5D-01, 4.6D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.826526 5 C s 149 3.148078 6 C s 255 3.136971 10 N py 227 -3.081446 9 C px 91 -3.028013 4 C s 37 2.883551 2 N s 95 -2.385115 4 C s 380 -2.113094 15 H s 177 -2.059069 7 C px 228 2.009595 9 C py Vector 245 Occ=0.000000D+00 E= 1.997528D+00 MO Center= 7.5D-01, 5.1D-01, 3.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.079297 5 C s 334 -5.378664 13 C s 226 5.231765 9 C s 257 -5.032835 10 N s 336 4.129110 13 C py 93 3.923216 4 C py 92 -3.275748 4 C px 145 -3.282971 6 C s 14 2.885209 1 O s 172 -2.828466 7 C s Vector 246 Occ=0.000000D+00 E= 2.012788D+00 MO Center= -4.9D-01, -3.2D-01, -4.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.611432 13 C s 118 -5.327385 5 C s 228 5.327507 9 C py 226 -5.205206 9 C s 229 3.938299 9 C pz 336 3.592673 13 C py 38 -3.440580 2 N px 365 2.852750 14 O s 14 -2.702019 1 O s 254 -2.678521 10 N px Vector 247 Occ=0.000000D+00 E= 2.029926D+00 MO Center= -1.9D-01, -4.8D-01, -2.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 8.125670 5 C s 334 5.555200 13 C s 226 -4.090496 9 C s 227 3.583638 9 C px 41 3.466730 2 N s 145 -3.179247 6 C s 92 -3.158685 4 C px 14 -3.088923 1 O s 91 -2.877942 4 C s 172 -2.825070 7 C s Vector 248 Occ=0.000000D+00 E= 2.059130D+00 MO Center= -2.9D-01, 1.4D+00, 4.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 -9.128768 9 C px 172 9.047925 7 C s 37 4.727304 2 N s 255 4.679089 10 N py 173 -4.504178 7 C px 334 -4.496518 13 C s 256 3.938673 10 N pz 307 -3.706064 12 O s 253 -3.364867 10 N s 92 3.192838 4 C px Vector 249 Occ=0.000000D+00 E= 2.080978D+00 MO Center= -4.4D-01, -4.1D-01, -6.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.456958 6 C s 226 6.872447 9 C s 172 -6.129388 7 C s 91 -4.909071 4 C s 228 -4.731920 9 C py 92 -4.106405 4 C px 334 -3.844450 13 C s 174 3.818729 7 C py 336 -3.306401 13 C py 10 -3.269014 1 O s Vector 250 Occ=0.000000D+00 E= 2.092892D+00 MO Center= -1.9D-01, -8.1D-01, -2.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 12.784874 7 C s 145 -10.308105 6 C s 226 -8.952891 9 C s 336 8.253541 13 C py 93 8.060639 4 C py 92 -7.234250 4 C px 174 -6.576642 7 C py 118 6.465308 5 C s 38 5.861900 2 N px 228 5.397622 9 C py Vector 251 Occ=0.000000D+00 E= 2.116267D+00 MO Center= -1.2D-01, 9.5D-01, 3.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 4.798127 13 C py 226 -4.253024 9 C s 334 -4.134851 13 C s 91 3.647058 4 C s 253 3.448017 10 N s 257 -3.305150 10 N s 93 3.252288 4 C py 254 3.159840 10 N px 307 -2.824467 12 O s 335 -2.498457 13 C px Vector 252 Occ=0.000000D+00 E= 2.144738D+00 MO Center= 3.3D-01, -3.4D-02, -6.0D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.265826 13 C s 95 4.841677 4 C s 149 -4.560411 6 C s 93 -2.875550 4 C py 226 -2.835386 9 C s 118 -2.811754 5 C s 92 2.036474 4 C px 232 1.997178 9 C py 380 1.921804 15 H s 38 -1.837624 2 N px Vector 253 Occ=0.000000D+00 E= 2.162778D+00 MO Center= 1.2D-01, -1.0D+00, -1.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.847492 7 C s 145 -8.073248 6 C s 37 -7.686022 2 N s 118 7.050702 5 C s 227 -5.091004 9 C px 95 -4.168870 4 C s 146 3.831270 6 C px 120 3.780341 5 C py 149 3.668104 6 C s 226 -3.578815 9 C s Vector 254 Occ=0.000000D+00 E= 2.172809D+00 MO Center= 8.9D-02, 7.2D-01, 2.6D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.795545 7 C s 334 -5.111461 13 C s 227 -4.926128 9 C px 91 4.265298 4 C s 226 -3.648739 9 C s 37 -3.617413 2 N s 173 -3.356812 7 C px 149 3.130840 6 C s 95 -3.015020 4 C s 253 2.200696 10 N s Vector 255 Occ=0.000000D+00 E= 2.184943D+00 MO Center= 1.3D-01, -1.1D+00, -5.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 9.032778 4 C px 118 -7.527295 5 C s 39 4.892074 2 N py 37 4.814106 2 N s 119 4.798189 5 C px 336 -4.099752 13 C py 334 4.021038 13 C s 172 -2.754958 7 C s 93 -2.539857 4 C py 95 2.397618 4 C s Vector 256 Occ=0.000000D+00 E= 2.197119D+00 MO Center= -1.3D-02, 1.5D+00, 4.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.155162 9 C s 253 -8.972651 10 N s 334 -8.155525 13 C s 227 -5.109784 9 C px 145 4.372339 6 C s 280 3.235234 11 O s 174 3.214262 7 C py 229 -2.791635 9 C pz 118 -2.740564 5 C s 149 -2.630062 6 C s Vector 257 Occ=0.000000D+00 E= 2.253874D+00 MO Center= -4.7D-01, -5.4D-01, -5.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.573044 4 C s 37 -4.894753 2 N s 336 4.883293 13 C py 172 -3.534980 7 C s 149 3.383322 6 C s 95 -3.262016 4 C s 380 -3.088352 15 H s 390 2.403087 16 H s 131 -2.323544 5 C d -2 227 2.214464 9 C px Vector 258 Occ=0.000000D+00 E= 2.270589D+00 MO Center= -8.3D-01, -1.9D+00, -6.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 4.032748 9 C s 91 -2.681642 4 C s 253 -2.271652 10 N s 149 1.933110 6 C s 334 -1.887164 13 C s 95 -1.713429 4 C s 336 -1.669774 13 C py 118 1.461678 5 C s 37 1.314005 2 N s 280 1.036586 11 O s Vector 259 Occ=0.000000D+00 E= 2.311288D+00 MO Center= -3.9D-02, 4.9D-01, 2.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.025432 4 C s 149 -4.831218 6 C s 95 4.555878 4 C s 334 -4.020453 13 C s 336 3.944447 13 C py 172 -3.818121 7 C s 253 3.793785 10 N s 228 -3.589554 9 C py 145 3.503541 6 C s 174 3.042205 7 C py Vector 260 Occ=0.000000D+00 E= 2.342867D+00 MO Center= -4.7D-01, 1.0D+00, -2.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 1.798228 13 C py 227 -1.660599 9 C px 172 1.618897 7 C s 363 -1.608810 14 O py 365 1.505156 14 O s 340 -1.448533 13 C py 118 1.424787 5 C s 145 -1.409066 6 C s 258 -1.329970 10 N px 226 -1.308257 9 C s Vector 261 Occ=0.000000D+00 E= 2.379460D+00 MO Center= -3.4D-01, 1.1D-01, -4.5D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.281723 7 C s 145 -4.786948 6 C s 149 4.233907 6 C s 95 -3.602910 4 C s 228 3.587296 9 C py 253 -3.487556 10 N s 334 3.356759 13 C s 227 -3.249732 9 C px 118 2.661213 5 C s 174 -2.305946 7 C py Vector 262 Occ=0.000000D+00 E= 2.413801D+00 MO Center= -9.0D-01, -2.1D-01, -2.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.339503 13 C s 361 -2.686591 14 O s 227 -2.102281 9 C px 337 -1.936700 13 C pz 172 1.922748 7 C s 91 -1.858684 4 C s 118 1.828578 5 C s 173 -1.749526 7 C px 226 -1.686032 9 C s 149 1.664755 6 C s Vector 263 Occ=0.000000D+00 E= 2.445972D+00 MO Center= 7.7D-01, 5.8D-01, 2.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.848394 13 C s 199 9.231235 8 O s 226 -7.470317 9 C s 91 -6.337787 4 C s 400 -6.214652 17 H s 118 5.205479 5 C s 390 -4.464725 16 H s 228 3.852086 9 C py 380 3.503023 15 H s 162 3.269753 6 C d 2 Vector 264 Occ=0.000000D+00 E= 2.486976D+00 MO Center= -3.6D-01, 5.1D-01, 1.1D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.916460 6 C s 172 2.511118 7 C s 95 -2.460752 4 C s 178 1.602855 7 C py 400 -1.528882 17 H s 232 -1.470255 9 C py 226 -1.410717 9 C s 203 -1.227695 8 O s 231 -1.098561 9 C px 337 -1.050650 13 C pz Vector 265 Occ=0.000000D+00 E= 2.516887D+00 MO Center= -1.5D-01, 2.4D-01, -7.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 361 7.280503 14 O s 172 -5.321466 7 C s 149 -5.001788 6 C s 199 4.764050 8 O s 420 -4.317263 19 H s 337 4.218876 13 C pz 95 4.072628 4 C s 178 -2.816803 7 C py 364 2.779770 14 O pz 174 -2.756678 7 C py Vector 266 Occ=0.000000D+00 E= 2.546539D+00 MO Center= 1.3D+00, 1.3D+00, 7.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.853453 7 C s 199 -5.717136 8 O s 203 -5.036989 8 O s 95 -4.446567 4 C s 149 4.021130 6 C s 178 3.488609 7 C py 361 3.327695 14 O s 174 3.270992 7 C py 173 3.033067 7 C px 201 2.877201 8 O py Vector 267 Occ=0.000000D+00 E= 2.559291D+00 MO Center= -3.3D-01, 4.7D-01, -8.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.605882 4 C s 149 -7.635736 6 C s 226 6.572335 9 C s 336 -6.167421 13 C py 420 5.764697 19 H s 172 -5.368145 7 C s 199 4.045464 8 O s 92 3.962761 4 C px 253 -3.912303 10 N s 231 3.717089 9 C px Vector 268 Occ=0.000000D+00 E= 2.592048D+00 MO Center= 5.1D-01, 8.3D-01, 1.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.829433 7 C s 91 -6.957803 4 C s 334 5.930315 13 C s 226 -5.585395 9 C s 199 -4.267086 8 O s 400 4.224051 17 H s 420 3.441977 19 H s 361 -2.875495 14 O s 390 -2.600230 16 H s 149 -2.557302 6 C s Vector 269 Occ=0.000000D+00 E= 2.632056D+00 MO Center= 1.6D+00, 1.1D+00, 7.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.680428 7 C s 95 -3.859811 4 C s 390 -3.599749 16 H s 149 3.472948 6 C s 189 3.256512 7 C d 2 162 3.072806 6 C d 2 226 -3.018008 9 C s 200 -2.912024 8 O px 380 2.547140 15 H s 147 -2.374494 6 C py Vector 270 Occ=0.000000D+00 E= 2.701878D+00 MO Center= -5.9D-01, -1.2D+00, -3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.484448 2 N s 10 -5.281161 1 O s 91 -5.205470 4 C s 334 4.902683 13 C s 118 4.644933 5 C s 253 4.277495 10 N s 280 -3.322755 11 O s 12 -3.072319 1 O py 39 -2.703801 2 N py 119 -2.297982 5 C px Vector 271 Occ=0.000000D+00 E= 2.718252D+00 MO Center= -2.0D-01, 8.8D-01, 6.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 -5.887816 12 O s 253 5.607783 10 N s 10 3.213811 1 O s 173 -2.909331 7 C px 255 2.813750 10 N py 257 -2.729200 10 N s 309 2.527584 12 O py 38 -2.486554 2 N px 227 -2.405770 9 C px 310 2.364447 12 O pz Vector 272 Occ=0.000000D+00 E= 2.723077D+00 MO Center= -1.5D+00, -5.5D-01, -3.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 7.616718 2 N s 149 6.250298 6 C s 95 -5.779667 4 C s 64 -5.696401 3 O s 253 -5.623446 10 N s 280 4.957066 11 O s 336 -4.463600 13 C py 65 -3.650514 3 O px 340 -3.211337 13 C py 91 -3.065359 4 C s Vector 273 Occ=0.000000D+00 E= 2.747066D+00 MO Center= -9.9D-01, 9.8D-01, 2.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.678167 4 C s 149 -8.996259 6 C s 172 -5.934685 7 C s 280 -5.901307 11 O s 254 -5.307839 10 N px 307 4.980373 12 O s 334 4.894371 13 C s 118 -4.802869 5 C s 227 4.528829 9 C px 256 -4.053214 10 N pz Vector 274 Occ=0.000000D+00 E= 2.782251D+00 MO Center= -3.1D-01, -1.1D+00, -2.2D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.508479 4 C s 149 -7.464566 6 C s 38 -5.440483 2 N px 10 4.706903 1 O s 64 -4.472039 3 O s 39 4.368975 2 N py 14 3.538476 1 O s 92 3.384413 4 C px 231 3.142205 9 C px 178 -2.942079 7 C py Vector 275 Occ=0.000000D+00 E= 2.822410D+00 MO Center= 1.8D-01, 2.9D-01, 2.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.146926 13 C s 95 -6.542616 4 C s 149 5.737713 6 C s 92 4.529918 4 C px 226 -4.439014 9 C s 93 -3.393981 4 C py 39 3.376175 2 N py 91 -3.378922 4 C s 38 -3.244140 2 N px 10 3.189033 1 O s Vector 276 Occ=0.000000D+00 E= 2.850050D+00 MO Center= -5.0D-02, -6.5D-02, 1.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.830809 10 N s 41 4.778959 2 N s 149 -4.490623 6 C s 334 3.747674 13 C s 95 2.728157 4 C s 226 -2.649028 9 C s 91 -2.256092 4 C s 390 -2.110166 16 H s 14 -2.057774 1 O s 284 -1.907331 11 O s Vector 277 Occ=0.000000D+00 E= 2.866543D+00 MO Center= -6.0D-01, -4.6D-01, -6.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.569357 2 N s 257 -6.242741 10 N s 68 -3.826362 3 O s 91 -3.818366 4 C s 95 3.810228 4 C s 149 -3.498302 6 C s 336 -3.331054 13 C py 284 2.818757 11 O s 340 2.509631 13 C py 97 2.443037 4 C py Vector 278 Occ=0.000000D+00 E= 2.929027D+00 MO Center= 1.6D+00, -3.2D-01, 4.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 -3.483088 2 N s 14 3.212800 1 O s 380 -3.224719 15 H s 334 -2.526784 13 C s 257 -2.508677 10 N s 390 -2.162074 16 H s 91 2.104830 4 C s 145 2.102695 6 C s 172 -1.896489 7 C s 146 1.734846 6 C px Vector 279 Occ=0.000000D+00 E= 2.933057D+00 MO Center= 9.2D-01, -4.8D-01, 3.5D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.541721 10 N s 334 -2.681224 13 C s 95 -2.350310 4 C s 41 2.316273 2 N s 284 -1.992414 11 O s 361 1.733131 14 O s 68 -1.547850 3 O s 149 1.450074 6 C s 335 -1.434342 13 C px 243 -1.253361 9 C d 2 Vector 280 Occ=0.000000D+00 E= 3.007745D+00 MO Center= 9.5D-01, 4.0D-01, 3.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.847999 6 C s 95 4.479156 4 C s 226 -4.222514 9 C s 257 3.007230 10 N s 172 2.409353 7 C s 231 2.233041 9 C px 340 2.178343 13 C py 253 2.016237 10 N s 334 1.805755 13 C s 91 -1.743422 4 C s Vector 281 Occ=0.000000D+00 E= 3.011688D+00 MO Center= 8.1D-01, 2.7D-02, 1.6D-03, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.247811 4 C s 149 -4.899817 6 C s 340 3.904546 13 C py 334 3.043353 13 C s 226 -2.947372 9 C s 41 -2.662430 2 N s 14 2.531595 1 O s 173 -2.417520 7 C px 119 2.040583 5 C px 92 2.009860 4 C px Vector 282 Occ=0.000000D+00 E= 3.032814D+00 MO Center= 8.9D-01, -1.2D-01, 1.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.049598 7 C s 226 -4.221624 9 C s 334 -4.059423 13 C s 118 3.868653 5 C s 227 -2.580955 9 C px 92 -2.437921 4 C px 146 2.396076 6 C px 173 -2.407124 7 C px 257 2.227358 10 N s 95 -2.031043 4 C s Vector 283 Occ=0.000000D+00 E= 3.040855D+00 MO Center= 3.2D-01, 1.7D-01, -2.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.976210 13 C s 91 -5.039202 4 C s 145 -5.000886 6 C s 93 -4.199329 4 C py 120 3.022565 5 C py 227 2.383478 9 C px 172 -2.354332 7 C s 118 2.244698 5 C s 336 -2.125492 13 C py 174 -1.966331 7 C py Vector 284 Occ=0.000000D+00 E= 3.124510D+00 MO Center= 1.4D-01, -2.3D-02, 4.8D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.829837 6 C s 95 2.807601 4 C s 227 1.631132 9 C px 361 1.453408 14 O s 256 -1.171877 10 N pz 254 -1.163489 10 N px 231 1.086796 9 C px 90 -1.041985 4 C pz 336 1.040164 13 C py 284 -1.031420 11 O s Vector 285 Occ=0.000000D+00 E= 3.196841D+00 MO Center= 1.1D+00, -4.2D-01, 1.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.424684 7 C s 334 -3.306376 13 C s 146 2.779392 6 C px 199 -2.563411 8 O s 119 -2.464262 5 C px 340 2.353104 13 C py 91 -2.298668 4 C s 232 -2.038327 9 C py 253 1.994728 10 N s 42 -1.777861 2 N px Vector 286 Occ=0.000000D+00 E= 3.212507D+00 MO Center= 1.3D+00, -6.1D-01, 1.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.791384 6 C s 91 4.559918 4 C s 120 -4.339529 5 C py 118 -4.165287 5 C s 146 -3.894832 6 C px 257 2.563754 10 N s 336 2.389419 13 C py 93 2.306513 4 C py 172 -2.095079 7 C s 104 1.823297 4 C d -2 Vector 287 Occ=0.000000D+00 E= 3.242042D+00 MO Center= 9.9D-01, -2.1D-01, 2.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.752201 4 C s 334 -1.965934 13 C s 118 -1.740053 5 C s 257 1.654732 10 N s 145 1.477689 6 C s 93 1.329259 4 C py 361 1.330459 14 O s 120 -1.303133 5 C py 337 1.260720 13 C pz 336 1.216755 13 C py Vector 288 Occ=0.000000D+00 E= 3.293531D+00 MO Center= 3.1D-01, 1.2D-01, 3.5D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.173432 13 C s 226 -4.921233 9 C s 172 3.692295 7 C s 410 -2.842338 18 H s 228 2.763558 9 C py 149 2.580748 6 C s 336 2.389206 13 C py 95 -2.312737 4 C s 174 -1.961344 7 C py 146 1.949028 6 C px Vector 289 Occ=0.000000D+00 E= 3.355248D+00 MO Center= 5.3D-01, -3.4D-01, 1.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.031406 13 C s 410 -2.854279 18 H s 145 -2.504922 6 C s 335 -2.330929 13 C px 172 2.215472 7 C s 226 -2.186605 9 C s 37 -1.244049 2 N s 380 1.237380 15 H s 118 1.053768 5 C s 174 -0.988328 7 C py Vector 290 Occ=0.000000D+00 E= 3.385661D+00 MO Center= 1.1D+00, -4.7D-01, 1.8D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 3.015832 5 C s 410 -2.376664 18 H s 91 -1.966952 4 C s 335 -1.783852 13 C px 146 1.774516 6 C px 226 -1.663501 9 C s 145 -1.639817 6 C s 172 1.522110 7 C s 173 -1.402488 7 C px 120 1.269458 5 C py Vector 291 Occ=0.000000D+00 E= 3.398295D+00 MO Center= 3.8D-01, -4.3D-01, 3.8D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.211840 13 C s 336 4.717442 13 C py 145 -4.332319 6 C s 410 -3.714053 18 H s 226 -3.544401 9 C s 174 -3.525115 7 C py 228 3.406104 9 C py 227 3.175024 9 C px 229 2.835933 9 C pz 118 2.598806 5 C s Vector 292 Occ=0.000000D+00 E= 3.429557D+00 MO Center= 6.3D-01, -8.5D-02, 1.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.100721 4 C s 226 -2.774367 9 C s 37 -2.514388 2 N s 253 2.248318 10 N s 185 -1.104340 7 C d -2 97 -1.094019 4 C py 340 1.059185 13 C py 332 1.005580 13 C py 131 -0.987712 5 C d -2 89 -0.977143 4 C py Vector 293 Occ=0.000000D+00 E= 3.437872D+00 MO Center= 7.8D-01, -3.1D-01, 1.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 5.073095 13 C s 149 -3.606956 6 C s 95 3.487852 4 C s 226 -3.147371 9 C s 145 -3.027999 6 C s 93 -2.187675 4 C py 91 -2.073863 4 C s 232 1.903075 9 C py 178 -1.677144 7 C py 162 1.469491 6 C d 2 Vector 294 Occ=0.000000D+00 E= 3.459645D+00 MO Center= 8.8D-01, -2.4D-01, 1.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -4.401946 5 C s 91 4.109010 4 C s 92 2.617988 4 C px 119 2.133450 5 C px 390 1.693397 16 H s 95 1.611450 4 C s 172 -1.527162 7 C s 146 -1.506799 6 C px 149 -1.237833 6 C s 174 1.122001 7 C py Vector 295 Occ=0.000000D+00 E= 3.486613D+00 MO Center= 1.2D+00, -8.4D-01, 8.8D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -4.207688 9 C s 118 3.910666 5 C s 145 3.583202 6 C s 93 3.104114 4 C py 334 -2.892903 13 C s 173 -2.813874 7 C px 336 2.630446 13 C py 380 -2.073186 15 H s 92 -2.061206 4 C px 150 1.720430 6 C px Vector 296 Occ=0.000000D+00 E= 3.501629D+00 MO Center= 7.3D-01, -4.2D-01, 1.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.085933 5 C s 92 -2.961033 4 C px 93 2.725950 4 C py 336 2.659898 13 C py 41 1.798457 2 N s 37 -1.666885 2 N s 39 -1.658124 2 N py 410 -1.663165 18 H s 150 -1.550804 6 C px 119 -1.534433 5 C px Vector 297 Occ=0.000000D+00 E= 3.521425D+00 MO Center= 5.1D-01, -3.8D-02, 1.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -3.575897 4 C s 149 3.290296 6 C s 91 3.257438 4 C s 227 -2.965537 9 C px 173 -2.697433 7 C px 334 -2.628570 13 C s 337 -2.045436 13 C pz 253 -2.017017 10 N s 172 1.822132 7 C s 231 -1.738240 9 C px Vector 298 Occ=0.000000D+00 E= 3.546440D+00 MO Center= 5.1D-01, -3.0D-01, 3.5D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 337 2.408859 13 C pz 118 2.224320 5 C s 334 1.898341 13 C s 199 1.875227 8 O s 145 -1.840925 6 C s 162 1.807281 6 C d 2 131 1.666381 5 C d -2 104 1.620245 4 C d -2 226 -1.626280 9 C s 91 -1.610272 4 C s Vector 299 Occ=0.000000D+00 E= 3.562988D+00 MO Center= 6.2D-01, -1.2D-01, 1.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.134743 4 C s 118 -5.136440 5 C s 172 -3.903907 7 C s 334 3.391498 13 C s 119 2.783704 5 C px 146 -2.267150 6 C px 95 -2.205065 4 C s 92 2.146681 4 C px 149 2.021210 6 C s 410 -1.827560 18 H s Vector 300 Occ=0.000000D+00 E= 3.593489D+00 MO Center= 9.5D-01, -1.1D-01, 2.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.375749 6 C s 172 -3.674695 7 C s 199 3.031461 8 O s 173 -2.533526 7 C px 226 -2.345148 9 C s 253 2.136543 10 N s 41 1.742523 2 N s 124 -1.709996 5 C py 410 1.703535 18 H s 390 -1.651349 16 H s Vector 301 Occ=0.000000D+00 E= 3.613382D+00 MO Center= 1.0D+00, -1.0D-01, 2.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.509795 6 C s 95 4.411518 4 C s 228 -2.957016 9 C py 41 -2.728756 2 N s 174 2.690636 7 C py 172 -2.484397 7 C s 257 2.320024 10 N s 334 -1.729205 13 C s 203 -1.708131 8 O s 177 1.689255 7 C px Vector 302 Occ=0.000000D+00 E= 3.646788D+00 MO Center= 9.1D-01, -3.8D-02, 2.5D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.152208 6 C s 149 -4.023709 6 C s 95 3.827890 4 C s 172 -2.969707 7 C s 146 -2.710106 6 C px 174 1.819110 7 C py 178 -1.603090 7 C py 123 1.475256 5 C px 227 -1.475066 9 C px 177 1.455836 7 C px Vector 303 Occ=0.000000D+00 E= 3.684534D+00 MO Center= 8.7D-01, -4.1D-01, 8.9D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.502513 4 C s 95 -2.090468 4 C s 118 -2.044977 5 C s 149 1.955681 6 C s 336 1.652490 13 C py 227 1.377660 9 C px 335 -1.304077 13 C px 172 -1.273927 7 C s 410 -1.157706 18 H s 37 -1.076495 2 N s Vector 304 Occ=0.000000D+00 E= 3.691099D+00 MO Center= 3.1D-01, -9.3D-02, -1.1D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.157908 6 C s 95 3.887829 4 C s 91 -3.513487 4 C s 227 3.525459 9 C px 253 3.082732 10 N s 37 2.447199 2 N s 226 -2.342283 9 C s 337 2.227143 13 C pz 365 2.159930 14 O s 172 -2.100854 7 C s Vector 305 Occ=0.000000D+00 E= 3.693801D+00 MO Center= 1.2D+00, -1.4D-01, 2.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 2.910720 4 C px 226 2.817512 9 C s 145 -2.445764 6 C s 336 -2.397474 13 C py 149 2.170798 6 C s 91 1.916204 4 C s 95 -1.768483 4 C s 120 1.693250 5 C py 228 -1.673317 9 C py 93 -1.609046 4 C py Vector 306 Occ=0.000000D+00 E= 3.720263D+00 MO Center= 8.4D-01, -3.7D-01, 1.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -8.022575 6 C s 118 7.299190 5 C s 226 3.967128 9 C s 149 2.950889 6 C s 120 2.790157 5 C py 95 -2.463049 4 C s 146 2.403630 6 C px 91 -2.080700 4 C s 410 -1.638077 18 H s 177 -1.591851 7 C px Vector 307 Occ=0.000000D+00 E= 3.755614D+00 MO Center= 6.3D-01, -4.5D-01, 1.3D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -5.150931 5 C s 95 -4.989020 4 C s 91 4.761272 4 C s 149 4.358250 6 C s 334 -2.302199 13 C s 340 -2.154717 13 C py 41 2.130610 2 N s 172 2.104133 7 C s 226 2.040588 9 C s 231 -1.791400 9 C px Vector 308 Occ=0.000000D+00 E= 3.761360D+00 MO Center= 6.9D-01, -1.9D-01, 1.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 6.074372 6 C s 118 -4.150010 5 C s 172 -2.819609 7 C s 41 2.082385 2 N s 146 -2.087844 6 C px 120 -1.948374 5 C py 174 1.576488 7 C py 257 1.564389 10 N s 337 -1.112373 13 C pz 177 1.070671 7 C px Vector 309 Occ=0.000000D+00 E= 3.767385D+00 MO Center= 2.4D-02, 4.3D-02, -1.4D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 4.035057 13 C py 93 3.547481 4 C py 91 2.919716 4 C s 172 -2.810270 7 C s 227 2.806117 9 C px 92 -2.408115 4 C px 229 2.113276 9 C pz 228 1.867178 9 C py 174 -1.819669 7 C py 120 -1.767671 5 C py Vector 310 Occ=0.000000D+00 E= 3.786986D+00 MO Center= 2.9D-01, -2.2D-01, -1.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.789146 13 C s 226 -5.177039 9 C s 337 3.951122 13 C pz 149 -3.611546 6 C s 410 -3.624111 18 H s 95 3.263644 4 C s 361 2.715618 14 O s 91 -2.247985 4 C s 333 1.941210 13 C pz 231 1.553761 9 C px Vector 311 Occ=0.000000D+00 E= 3.808402D+00 MO Center= 5.2D-01, -1.0D-03, 2.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.592623 5 C s 172 -6.557644 7 C s 92 -5.663355 4 C px 336 4.979117 13 C py 227 3.873545 9 C px 119 -2.900971 5 C px 145 2.216443 6 C s 93 1.956960 4 C py 229 1.898483 9 C pz 226 -1.869874 9 C s Vector 312 Occ=0.000000D+00 E= 3.830523D+00 MO Center= 6.6D-01, -6.6D-01, -1.3D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.467959 4 C s 172 2.626967 7 C s 118 -2.324271 5 C s 334 -1.860544 13 C s 174 -1.720161 7 C py 149 -1.609680 6 C s 147 -1.519321 6 C py 226 -1.523592 9 C s 410 1.460443 18 H s 120 -1.443809 5 C py Vector 313 Occ=0.000000D+00 E= 3.833878D+00 MO Center= 3.0D-01, -1.6D-01, 5.6D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.766858 4 C s 334 -2.894906 13 C s 336 2.780755 13 C py 227 2.441425 9 C px 172 -2.300487 7 C s 93 2.147030 4 C py 410 1.534766 18 H s 41 -1.497743 2 N s 118 -1.336276 5 C s 175 1.132376 7 C pz Vector 314 Occ=0.000000D+00 E= 3.855980D+00 MO Center= 7.2D-01, -4.3D-01, 6.0D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -6.918199 9 C s 91 6.686633 4 C s 172 4.276736 7 C s 119 3.211873 5 C px 41 -2.667693 2 N s 227 -2.670871 9 C px 145 -2.497598 6 C s 173 -2.442805 7 C px 92 1.994466 4 C px 147 1.986039 6 C py Vector 315 Occ=0.000000D+00 E= 3.868647D+00 MO Center= 5.7D-01, 4.2D-01, 2.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.073285 7 C s 226 -7.024593 9 C s 145 -6.218552 6 C s 334 5.759101 13 C s 118 4.620778 5 C s 174 -3.815376 7 C py 228 2.976531 9 C py 410 -2.414592 18 H s 92 -2.397347 4 C px 146 2.407791 6 C px Vector 316 Occ=0.000000D+00 E= 3.919110D+00 MO Center= 1.3D+00, 2.0D-01, 3.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.389920 4 C s 172 2.356790 7 C s 334 -2.114190 13 C s 226 -1.675960 9 C s 227 -1.463629 9 C px 118 -1.314480 5 C s 173 -1.238282 7 C px 149 1.160715 6 C s 95 -1.040964 4 C s 120 -0.979366 5 C py Vector 317 Occ=0.000000D+00 E= 3.931144D+00 MO Center= 8.3D-01, -3.2D-03, 2.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -6.132276 9 C s 145 -6.083897 6 C s 334 6.030873 13 C s 172 5.834959 7 C s 118 5.653098 5 C s 91 -3.454446 4 C s 174 -3.195801 7 C py 228 2.869228 9 C py 146 2.780016 6 C px 390 -2.732667 16 H s Vector 318 Occ=0.000000D+00 E= 3.964846D+00 MO Center= 8.6D-01, 6.5D-01, 4.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.144579 13 C s 95 3.387854 4 C s 149 -2.945712 6 C s 91 -2.034207 4 C s 172 -1.921856 7 C s 173 1.677080 7 C px 231 1.637874 9 C px 118 1.570676 5 C s 199 -1.556733 8 O s 150 1.386275 6 C px Vector 319 Occ=0.000000D+00 E= 3.981730D+00 MO Center= 2.3D-01, -4.9D-01, -5.3D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.188341 6 C s 95 3.149270 4 C s 334 2.332232 13 C s 172 2.239661 7 C s 145 -1.774284 6 C s 91 -1.758711 4 C s 335 1.755042 13 C px 108 1.497671 4 C d 2 226 -1.249406 9 C s 118 1.185381 5 C s Vector 320 Occ=0.000000D+00 E= 4.012577D+00 MO Center= -3.0D-01, -6.4D-01, -3.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.987911 6 C s 95 2.892530 4 C s 227 1.967734 9 C px 336 1.827825 13 C py 334 1.816504 13 C s 91 1.769938 4 C s 226 -1.669079 9 C s 173 1.630672 7 C px 41 -1.374662 2 N s 253 1.362569 10 N s Vector 321 Occ=0.000000D+00 E= 4.013855D+00 MO Center= 1.1D-01, 5.4D-01, 2.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -3.845448 9 C s 172 3.687559 7 C s 95 3.663077 4 C s 149 -3.624685 6 C s 118 2.820868 5 C s 119 -2.108441 5 C px 91 -2.058973 4 C s 145 -2.067710 6 C s 232 1.875444 9 C py 41 -1.808461 2 N s Vector 322 Occ=0.000000D+00 E= 4.035769D+00 MO Center= 2.3D-01, -2.5D-01, -2.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.086410 4 C s 149 -4.081924 6 C s 226 3.747599 9 C s 334 -3.382075 13 C s 162 3.094241 6 C d 2 232 2.881283 9 C py 380 2.367937 15 H s 91 2.342032 4 C s 135 2.264367 5 C d 2 145 2.155438 6 C s Vector 323 Occ=0.000000D+00 E= 4.082787D+00 MO Center= -6.2D-01, 3.2D-01, -9.6D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.621549 13 C s 227 2.726502 9 C px 91 2.340076 4 C s 226 -2.089989 9 C s 253 1.870345 10 N s 229 1.778497 9 C pz 149 1.604133 6 C s 95 -1.498987 4 C s 172 -1.452218 7 C s 119 1.436454 5 C px Vector 324 Occ=0.000000D+00 E= 4.086988D+00 MO Center= 6.7D-01, 2.1D-01, 2.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -3.356525 13 C s 118 3.146134 5 C s 173 -2.814237 7 C px 227 -2.826504 9 C px 147 2.603536 6 C py 95 -2.574387 4 C s 149 2.577853 6 C s 203 2.109293 8 O s 239 1.944998 9 C d -2 340 -1.768867 13 C py Vector 325 Occ=0.000000D+00 E= 4.102590D+00 MO Center= 1.6D+00, -3.9D-01, 2.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 2.565487 6 C s 226 2.105165 9 C s 118 -1.851269 5 C s 172 -1.768229 7 C s 173 1.386200 7 C px 147 -1.173844 6 C py 390 -1.166249 16 H s 380 -1.077817 15 H s 149 -1.054103 6 C s 257 0.977581 10 N s Vector 326 Occ=0.000000D+00 E= 4.112205D+00 MO Center= 1.5D+00, -4.4D-01, 1.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 2.663449 7 C s 145 -2.395016 6 C s 41 1.661010 2 N s 118 1.641467 5 C s 92 -1.604567 4 C px 334 -1.602730 13 C s 380 1.565076 15 H s 93 1.251594 4 C py 116 1.106826 5 C py 226 -1.101717 9 C s Vector 327 Occ=0.000000D+00 E= 4.126343D+00 MO Center= 2.8D-01, 2.1D-01, -8.5D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.893362 6 C s 95 5.357756 4 C s 334 -3.727446 13 C s 227 -1.907996 9 C px 340 1.913551 13 C py 178 -1.788694 7 C py 231 1.751088 9 C px 390 -1.653401 16 H s 93 1.644842 4 C py 92 -1.626574 4 C px Vector 328 Occ=0.000000D+00 E= 4.155583D+00 MO Center= 1.6D+00, -1.5D+00, 4.1D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.316542 6 C s 95 -2.098388 4 C s 334 1.222314 13 C s 253 -1.104487 10 N s 177 -1.098900 7 C px 227 -1.007188 9 C px 93 -0.892693 4 C py 385 -0.878483 15 H pz 97 -0.863675 4 C py 173 -0.839960 7 C px Vector 329 Occ=0.000000D+00 E= 4.168332D+00 MO Center= 7.9D-01, -4.9D-01, 8.7D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.338541 6 C s 95 -2.329221 4 C s 257 -2.249933 10 N s 173 -1.818932 7 C px 227 -1.778577 9 C px 253 -1.717403 10 N s 118 -1.659426 5 C s 226 1.639191 9 C s 177 -1.590003 7 C px 91 1.564314 4 C s Vector 330 Occ=0.000000D+00 E= 4.203684D+00 MO Center= 1.2D+00, 4.5D-01, 4.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 -3.820470 7 C s 91 3.604029 4 C s 226 2.964196 9 C s 334 -2.774965 13 C s 95 -2.703483 4 C s 228 -2.594111 9 C py 257 2.526301 10 N s 37 -2.440870 2 N s 149 2.323523 6 C s 118 -1.902709 5 C s Vector 331 Occ=0.000000D+00 E= 4.242940D+00 MO Center= -2.9D-01, 2.5D-01, -4.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.928623 4 C s 118 -3.178886 5 C s 334 -3.070445 13 C s 149 2.630497 6 C s 95 -2.434218 4 C s 253 2.359103 10 N s 228 -1.917909 9 C py 37 -1.685783 2 N s 145 1.640234 6 C s 172 1.620564 7 C s Vector 332 Occ=0.000000D+00 E= 4.278273D+00 MO Center= 3.9D-01, -1.3D-01, 9.3D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.025943 6 C s 91 2.353584 4 C s 334 -2.202945 13 C s 335 -1.992120 13 C px 41 -1.795505 2 N s 172 -1.586805 7 C s 337 -1.514314 13 C pz 93 1.477799 4 C py 37 1.320738 2 N s 174 1.324819 7 C py Vector 333 Occ=0.000000D+00 E= 4.299694D+00 MO Center= 4.8D-01, 3.9D-01, -8.4D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.033216 7 C s 226 -6.334588 9 C s 91 -3.017911 4 C s 380 2.404917 15 H s 334 2.325731 13 C s 41 2.263158 2 N s 335 2.270479 13 C px 145 -2.077124 6 C s 199 -1.936053 8 O s 95 -1.725026 4 C s Vector 334 Occ=0.000000D+00 E= 4.354675D+00 MO Center= 1.2D+00, 7.1D-01, 5.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.381173 6 C s 95 4.208690 4 C s 145 -3.310220 6 C s 150 2.071567 6 C px 178 -2.031501 7 C py 401 -1.962791 17 H s 203 1.899676 8 O s 118 1.880627 5 C s 231 1.796572 9 C px 162 -1.725810 6 C d 2 Vector 335 Occ=0.000000D+00 E= 4.364917D+00 MO Center= 2.0D-01, -5.7D-01, -1.5D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.351669 6 C s 118 -6.621523 5 C s 172 -5.790180 7 C s 334 -5.572394 13 C s 226 5.206782 9 C s 91 4.407532 4 C s 174 2.853254 7 C py 146 -2.596012 6 C px 228 -2.554915 9 C py 120 -2.472256 5 C py Vector 336 Occ=0.000000D+00 E= 4.392267D+00 MO Center= 6.1D-01, 3.1D-01, 2.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.453111 6 C s 95 4.551675 4 C s 149 -4.187120 6 C s 118 -3.589726 5 C s 390 -3.025256 16 H s 162 2.776964 6 C d 2 91 2.246252 4 C s 185 -2.059652 7 C d -2 120 -1.951768 5 C py 93 1.893193 4 C py Vector 337 Occ=0.000000D+00 E= 4.418504D+00 MO Center= -7.4D-01, 6.8D-01, -9.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.603314 6 C s 95 5.408848 4 C s 118 -4.625666 5 C s 226 4.498665 9 C s 91 2.799702 4 C s 173 2.476465 7 C px 172 -2.330489 7 C s 334 -2.180966 13 C s 177 1.961586 7 C px 421 -1.905224 19 H s Vector 338 Occ=0.000000D+00 E= 4.428412D+00 MO Center= 8.4D-01, -7.2D-01, -1.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.274623 7 C s 118 4.453850 5 C s 119 -3.728270 5 C px 92 -3.278874 4 C px 145 -3.099534 6 C s 147 -2.830895 6 C py 91 -2.667749 4 C s 336 2.214967 13 C py 226 -2.074002 9 C s 93 1.716558 4 C py Vector 339 Occ=0.000000D+00 E= 4.452490D+00 MO Center= 9.6D-01, -1.3D-01, -8.8D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.302408 4 C s 173 -5.198799 7 C px 226 -4.711342 9 C s 147 4.654520 6 C py 119 3.671668 5 C px 145 3.223039 6 C s 174 2.985440 7 C py 227 -2.887054 9 C px 118 -2.259843 5 C s 92 2.178148 4 C px Vector 340 Occ=0.000000D+00 E= 4.500589D+00 MO Center= -8.9D-01, -9.9D-02, 2.6D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 7.683937 13 C py 91 6.780969 4 C s 93 4.806390 4 C py 95 -3.967264 4 C s 227 3.644718 9 C px 149 3.328377 6 C s 335 -3.231231 13 C px 120 -2.327135 5 C py 172 -2.274721 7 C s 92 -2.148919 4 C px Vector 341 Occ=0.000000D+00 E= 4.537810D+00 MO Center= 9.5D-01, 2.3D-01, 3.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.695157 5 C s 145 -4.656396 6 C s 173 -4.471148 7 C px 147 4.066669 6 C py 226 -4.074481 9 C s 172 3.674204 7 C s 227 -3.579022 9 C px 119 2.748336 5 C px 120 2.675240 5 C py 174 2.350098 7 C py Vector 342 Occ=0.000000D+00 E= 4.624999D+00 MO Center= -5.5D-02, -2.1D-01, 1.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 2.955011 4 C px 336 -2.476910 13 C py 119 2.380321 5 C px 173 -2.391419 7 C px 177 -1.816081 7 C px 227 -1.778067 9 C px 258 -1.778921 10 N px 93 -1.717929 4 C py 147 1.579656 6 C py 311 1.578521 12 O s Vector 343 Occ=0.000000D+00 E= 4.657548D+00 MO Center= -1.6D-01, 5.5D-02, 1.7D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.512309 13 C s 145 -2.650630 6 C s 119 2.358673 5 C px 95 -2.216280 4 C s 284 2.179200 11 O s 149 2.138600 6 C s 185 -1.977905 7 C d -2 14 -1.892814 1 O s 227 1.789563 9 C px 93 -1.752958 4 C py Vector 344 Occ=0.000000D+00 E= 4.697692D+00 MO Center= -4.0D-02, -3.6D-01, -3.3D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.441536 6 C s 149 -2.035336 6 C s 95 2.025193 4 C s 336 1.906812 13 C py 231 1.888191 9 C px 390 -1.869694 16 H s 14 1.548131 1 O s 42 -1.542593 2 N px 150 1.405554 6 C px 334 -1.405814 13 C s Vector 345 Occ=0.000000D+00 E= 4.761989D+00 MO Center= 7.3D-01, -8.5D-01, 1.2D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.801990 5 C s 95 5.049632 4 C s 149 -5.002341 6 C s 145 -4.267834 6 C s 91 -4.209480 4 C s 380 -3.728650 15 H s 131 -2.518375 5 C d -2 174 -2.253329 7 C py 178 -2.081042 7 C py 162 -1.945343 6 C d 2 Vector 346 Occ=0.000000D+00 E= 4.898907D+00 MO Center= 3.4D-01, 6.8D-01, 4.3D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 6.048560 9 C s 253 -3.999311 10 N s 145 -3.052257 6 C s 91 2.219179 4 C s 150 -2.217618 6 C px 334 -2.143103 13 C s 390 2.090597 16 H s 257 -1.975443 10 N s 149 1.859378 6 C s 95 -1.753053 4 C s Vector 347 Occ=0.000000D+00 E= 4.901224D+00 MO Center= -5.3D-01, -9.4D-01, -2.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.872609 4 C s 37 -3.691304 2 N s 95 -3.423936 4 C s 149 3.080284 6 C s 226 -2.775370 9 C s 253 2.647383 10 N s 334 -1.546737 13 C s 89 -1.497503 4 C py 39 -1.425278 2 N py 231 -1.241233 9 C px Vector 348 Occ=0.000000D+00 E= 5.029476D+00 MO Center= -4.6D-01, 7.3D-01, 2.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.117125 9 C s 334 -2.259257 13 C s 91 1.792809 4 C s 145 1.443791 6 C s 253 -1.387677 10 N s 149 1.071607 6 C s 337 -1.011178 13 C pz 118 -0.984195 5 C s 120 -0.969416 5 C py 124 -0.898927 5 C py Vector 349 Occ=0.000000D+00 E= 5.039033D+00 MO Center= -6.5D-01, -1.6D+00, -4.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.718080 4 C s 149 -1.660069 6 C s 226 -1.054414 9 C s 172 0.887668 7 C s 48 0.857159 2 N d 1 53 -0.827095 2 N d 1 37 -0.733074 2 N s 91 0.608406 4 C s 178 -0.599397 7 C py 231 0.582077 9 C px Vector 350 Occ=0.000000D+00 E= 5.053089D+00 MO Center= 6.6D-01, -3.5D-01, 2.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.095027 6 C s 334 -3.935096 13 C s 174 2.126948 7 C py 91 2.115652 4 C s 149 1.783127 6 C s 228 -1.653077 9 C py 226 1.537269 9 C s 172 -1.355955 7 C s 257 1.335317 10 N s 150 1.306545 6 C px Vector 351 Occ=0.000000D+00 E= 5.068412D+00 MO Center= -6.7D-01, -2.3D-01, -3.7D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.021997 9 C s 95 1.954577 4 C s 172 -1.935971 7 C s 149 -1.895853 6 C s 253 -0.835661 10 N s 227 0.792624 9 C px 334 0.784802 13 C s 37 0.740173 2 N s 92 0.716664 4 C px 91 -0.710509 4 C s Vector 352 Occ=0.000000D+00 E= 5.073336D+00 MO Center= -3.9D-01, 2.5D-02, 9.2D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.666744 7 C s 226 -1.215074 9 C s 145 -1.037039 6 C s 410 0.996315 18 H s 227 -0.864899 9 C px 334 -0.843911 13 C s 411 0.730633 18 H s 124 0.699079 5 C py 232 0.664105 9 C py 173 -0.621122 7 C px Vector 353 Occ=0.000000D+00 E= 5.189720D+00 MO Center= 1.1D+00, 1.6D+00, 9.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.570548 4 C s 149 -2.355063 6 C s 340 1.163357 13 C py 198 1.108149 8 O pz 179 -1.092361 7 C pz 311 -0.924493 12 O s 194 -0.887730 8 O pz 233 0.886814 9 C pz 177 0.872674 7 C px 202 -0.842049 8 O pz Vector 354 Occ=0.000000D+00 E= 5.206316D+00 MO Center= 5.3D-01, -1.3D+00, -1.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.162228 5 C s 226 -1.609463 9 C s 14 1.500082 1 O s 145 -1.404284 6 C s 124 -1.315152 5 C py 336 1.314565 13 C py 334 -1.144611 13 C s 332 1.109733 13 C py 68 -1.079334 3 O s 91 1.057285 4 C s Vector 355 Occ=0.000000D+00 E= 5.219839D+00 MO Center= -1.0D-01, -3.6D-01, 2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.527703 6 C s 95 2.409803 4 C s 231 1.220434 9 C px 233 1.099225 9 C pz 9 0.944729 1 O pz 179 -0.861677 7 C pz 5 -0.770046 1 O pz 178 -0.760266 7 C py 306 -0.641654 12 O pz 336 -0.642828 13 C py Vector 356 Occ=0.000000D+00 E= 5.223582D+00 MO Center= 1.5D-01, -2.5D-01, 1.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.463687 4 C s 311 -1.341078 12 O s 149 -1.328566 6 C s 336 1.199987 13 C py 341 1.071432 13 C pz 226 -1.059030 9 C s 259 1.040998 10 N py 143 -0.995779 6 C py 92 -0.967612 4 C px 91 0.940607 4 C s Vector 357 Occ=0.000000D+00 E= 5.228835D+00 MO Center= -3.4D-01, 1.3D-01, 2.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.761700 4 C s 149 -2.710440 6 C s 226 -1.382691 9 C s 336 1.094777 13 C py 91 1.041990 4 C s 178 -0.966035 7 C py 92 -0.952365 4 C px 37 -0.861652 2 N s 9 -0.835981 1 O pz 253 0.804055 10 N s Vector 358 Occ=0.000000D+00 E= 5.239372D+00 MO Center= -8.9D-01, -1.1D+00, -3.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.865362 4 C s 149 -2.731020 6 C s 68 1.662578 3 O s 42 1.407806 2 N px 226 -1.409285 9 C s 91 1.395250 4 C s 336 1.250101 13 C py 232 1.163427 9 C py 177 1.102730 7 C px 124 1.053970 5 C py Vector 359 Occ=0.000000D+00 E= 5.247597D+00 MO Center= -1.5D+00, -9.0D-01, -4.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.268041 4 C s 149 -4.271397 6 C s 178 -1.781229 7 C py 68 1.551300 3 O s 232 1.460788 9 C py 118 -1.361660 5 C s 177 1.321788 7 C px 231 1.302329 9 C px 41 -1.294073 2 N s 284 1.281335 11 O s Vector 360 Occ=0.000000D+00 E= 5.262451D+00 MO Center= -1.2D+00, 1.1D+00, 1.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.159947 3 O s 42 1.775024 2 N px 14 -1.293971 1 O s 336 1.046583 13 C py 258 0.966876 10 N px 311 -0.939253 12 O s 41 -0.908010 2 N s 279 0.891586 11 O pz 123 0.867402 5 C px 96 -0.832783 4 C px Vector 361 Occ=0.000000D+00 E= 5.267977D+00 MO Center= -1.6D-01, 1.8D+00, 8.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 2.910424 12 O s 149 -1.876154 6 C s 259 -1.870841 10 N py 260 -1.767066 10 N pz 95 1.728996 4 C s 226 -1.715065 9 C s 253 1.645205 10 N s 284 -1.530459 11 O s 91 1.307836 4 C s 227 1.302983 9 C px Vector 362 Occ=0.000000D+00 E= 5.284438D+00 MO Center= 3.4D-01, -2.1D+00, -3.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.266961 6 C s 95 4.919112 4 C s 14 -3.471615 1 O s 43 -3.017490 2 N py 68 2.360012 3 O s 123 2.002800 5 C px 177 1.834536 7 C px 232 1.834730 9 C py 42 1.816026 2 N px 97 1.799706 4 C py Vector 363 Occ=0.000000D+00 E= 5.317241D+00 MO Center= -7.7D-01, -1.4D+00, -5.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.517972 6 C s 95 -3.148597 4 C s 41 -2.985084 2 N s 68 1.898127 3 O s 37 1.642750 2 N s 104 -1.599712 4 C d -2 380 -1.550015 15 H s 177 -1.373060 7 C px 226 1.371092 9 C s 42 1.276034 2 N px Vector 364 Occ=0.000000D+00 E= 5.337446D+00 MO Center= -4.4D-01, 7.0D-01, 2.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 2.525055 11 O s 258 1.846225 10 N px 257 -1.825895 10 N s 118 1.753103 5 C s 226 -1.652981 9 C s 91 -1.459831 4 C s 93 -1.303548 4 C py 340 1.266952 13 C py 336 -1.253682 13 C py 145 -1.247342 6 C s Vector 365 Occ=0.000000D+00 E= 5.343487D+00 MO Center= -6.8D-01, 7.2D-01, 1.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.773210 4 C s 284 4.214635 11 O s 149 -3.875071 6 C s 257 -3.461345 10 N s 340 3.348384 13 C py 258 2.940095 10 N px 91 2.327069 4 C s 177 2.100152 7 C px 226 2.100459 9 C s 172 -2.072429 7 C s Vector 366 Occ=0.000000D+00 E= 5.390024D+00 MO Center= 1.2D-01, -3.4D-01, 4.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.993613 10 N s 143 1.946240 6 C py 115 1.798570 5 C px 149 -1.622203 6 C s 41 -1.594344 2 N s 169 -1.594205 7 C px 88 1.571974 4 C px 223 -1.578754 9 C px 95 1.475802 4 C s 173 -1.232746 7 C px Vector 367 Occ=0.000000D+00 E= 5.411426D+00 MO Center= -8.6D-01, 2.2D-01, -1.4D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -2.737837 3 O s 41 2.575308 2 N s 336 -2.126581 13 C py 340 2.128379 13 C py 42 -2.069354 2 N px 91 -1.535031 4 C s 339 1.441039 13 C px 358 -1.259019 14 O px 93 -1.222093 4 C py 412 1.163398 18 H s Vector 368 Occ=0.000000D+00 E= 5.651959D+00 MO Center= -6.1D-01, 6.0D-01, 2.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.049173 13 C s 95 2.884593 4 C s 257 -2.426853 10 N s 41 -2.358545 2 N s 149 -2.368330 6 C s 228 1.984079 9 C py 232 1.731255 9 C py 93 -1.700245 4 C py 255 1.588876 10 N py 50 -1.351682 2 N d -2 Vector 369 Occ=0.000000D+00 E= 5.674605D+00 MO Center= -7.7D-01, 5.3D-01, -1.5D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.414521 10 N s 149 -1.901900 6 C s 311 -1.905913 12 O s 172 -1.747349 7 C s 231 1.697952 9 C px 173 1.525858 7 C px 95 1.487136 4 C s 227 1.470776 9 C px 54 -1.325642 2 N d 2 266 -1.317001 10 N d -2 Vector 370 Occ=0.000000D+00 E= 5.691090D+00 MO Center= -5.9D-01, -4.0D-01, -1.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.188613 2 N s 93 2.092213 4 C py 39 1.861403 2 N py 172 1.748578 7 C s 255 1.519996 10 N py 50 1.508947 2 N d -2 97 1.481023 4 C py 95 1.390743 4 C s 257 -1.380526 10 N s 149 -1.371636 6 C s Vector 371 Occ=0.000000D+00 E= 5.726158D+00 MO Center= -8.5D-01, 1.4D-01, -1.1D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.724516 9 C s 118 -1.852893 5 C s 334 -1.607409 13 C s 257 -1.568708 10 N s 41 1.525188 2 N s 91 1.525190 4 C s 361 -1.495365 14 O s 341 1.432788 13 C pz 365 1.396977 14 O s 360 -1.375154 14 O pz Vector 372 Occ=0.000000D+00 E= 5.749489D+00 MO Center= -4.6D-01, -9.2D-01, -2.0D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.334330 13 C s 54 2.179085 2 N d 2 108 1.818296 4 C d 2 14 -1.777179 1 O s 311 -1.750036 12 O s 257 1.672379 10 N s 104 1.530422 4 C d -2 226 1.390768 9 C s 68 1.313919 3 O s 335 1.288558 13 C px Vector 373 Occ=0.000000D+00 E= 5.837948D+00 MO Center= 1.6D+00, 1.4D+00, 9.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.169311 4 C s 149 -3.871186 6 C s 199 -3.724689 8 O s 257 -3.043948 10 N s 232 2.603508 9 C py 178 -2.001238 7 C py 334 -1.871020 13 C s 172 1.816591 7 C s 91 1.784706 4 C s 174 1.686017 7 C py Vector 374 Occ=0.000000D+00 E= 6.194013D+00 MO Center= -8.4D-01, -1.4D-02, -1.2D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.025417 4 C s 95 -3.037674 4 C s 149 2.684159 6 C s 336 2.460142 13 C py 37 -1.895012 2 N s 420 -1.608466 19 H s 257 1.486999 10 N s 253 -1.382614 10 N s 340 -1.364980 13 C py 359 1.367786 14 O py Vector 375 Occ=0.000000D+00 E= 6.213675D+00 MO Center= -7.2D-01, 1.1D+00, -1.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.270074 9 C s 253 -2.532162 10 N s 334 -2.536949 13 C s 336 -2.460550 13 C py 41 2.423948 2 N s 95 -2.329826 4 C s 257 2.212333 10 N s 280 2.042247 11 O s 149 1.976734 6 C s 227 -1.902529 9 C px Vector 376 Occ=0.000000D+00 E= 6.246165D+00 MO Center= -8.4D-01, -8.9D-01, -3.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.991007 4 C s 37 2.889361 2 N s 149 -2.847423 6 C s 41 -2.485114 2 N s 91 -2.310577 4 C s 253 -2.171910 10 N s 64 -1.905726 3 O s 226 1.906238 9 C s 10 -1.823396 1 O s 257 1.636790 10 N s Vector 377 Occ=0.000000D+00 E= 6.348182D+00 MO Center= 2.0D+00, 1.5D+00, 1.1D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.717254 6 C s 95 2.519388 4 C s 196 -1.972005 8 O px 185 -1.847777 7 C d -2 162 1.627663 6 C d 2 390 -1.527804 16 H s 227 -1.287754 9 C px 172 1.261570 7 C s 177 1.266755 7 C px 170 -1.146217 7 C py Vector 378 Occ=0.000000D+00 E= 6.504415D+00 MO Center= -7.5D-01, 1.9D+00, 6.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 3.209425 12 O s 280 -2.615382 11 O s 311 -2.465991 12 O s 227 2.039229 9 C px 284 1.836751 11 O s 334 1.692640 13 C s 172 -1.618325 7 C s 254 -1.570380 10 N px 258 1.490822 10 N px 250 -1.481374 10 N px Vector 379 Occ=0.000000D+00 E= 6.519188D+00 MO Center= -9.5D-01, -2.2D+00, -6.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -3.120307 3 O s 334 3.034408 13 C s 10 2.917857 1 O s 118 -2.198684 5 C s 38 -2.051195 2 N px 92 2.041928 4 C px 14 -1.960917 1 O s 68 1.932856 3 O s 34 -1.840298 2 N px 93 -1.557676 4 C py Vector 380 Occ=0.000000D+00 E= 6.931003D+00 MO Center= -3.8D-01, -3.4D+00, -7.9D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.862825 1 O d 1 20 -0.436126 1 O d 0 26 -0.424219 1 O d 1 41 -0.397832 2 N s 73 0.360045 3 O d -1 19 -0.321150 1 O d -1 91 0.280525 4 C s 337 0.257726 13 C pz 365 0.229893 14 O s 18 0.222971 1 O d -2 Vector 381 Occ=0.000000D+00 E= 6.942839D+00 MO Center= -2.8D-01, 2.9D+00, 1.3D+00, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 0.855670 13 C s 318 -0.704261 12 O d 1 257 -0.655072 10 N s 319 -0.606229 12 O d 2 149 0.572568 6 C s 228 0.536921 9 C py 95 -0.431693 4 C s 254 -0.421900 10 N px 316 -0.405168 12 O d -1 323 0.347706 12 O d 1 Vector 382 Occ=0.000000D+00 E= 6.961405D+00 MO Center= -1.7D+00, -2.5D+00, -9.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.561151 6 C s 95 -1.235176 4 C s 73 -0.997046 3 O d -1 92 0.678191 4 C px 231 -0.676734 9 C px 336 -0.671338 13 C py 226 0.617325 9 C s 178 0.579389 7 C py 257 -0.578640 10 N s 118 -0.548973 5 C s Vector 383 Occ=0.000000D+00 E= 6.994490D+00 MO Center= -1.4D+00, 2.1D+00, 1.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 -0.814187 13 C py 149 0.804785 6 C s 95 -0.717843 4 C s 290 0.628268 11 O d 0 336 -0.626988 13 C py 289 0.529575 11 O d -1 365 -0.522666 14 O s 421 0.496611 19 H s 118 -0.482244 5 C s 97 0.472938 4 C py Vector 384 Occ=0.000000D+00 E= 7.021593D+00 MO Center= -9.5D-01, -1.8D+00, -5.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.407252 13 C s 41 -1.252673 2 N s 93 -0.943667 4 C py 118 -0.933657 5 C s 257 -0.799631 10 N s 226 0.665904 9 C s 380 0.635766 15 H s 232 0.584178 9 C py 336 -0.581663 13 C py 74 -0.558662 3 O d 0 Vector 385 Occ=0.000000D+00 E= 7.026822D+00 MO Center= 9.0D-02, 1.8D+00, 1.0D+00, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.775811 7 C s 257 1.245061 10 N s 227 -1.176636 9 C px 280 1.044928 11 O s 336 -0.986440 13 C py 229 -0.915781 9 C pz 254 0.914926 10 N px 228 -0.824112 9 C py 226 -0.702549 9 C s 173 -0.691012 7 C px Vector 386 Occ=0.000000D+00 E= 7.041123D+00 MO Center= 1.8D+00, 1.6D+00, 1.2D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 210 0.797770 8 O d 1 208 0.573073 8 O d -1 226 -0.517619 9 C s 215 -0.497398 8 O d 1 311 0.448046 12 O s 211 0.409186 8 O d 2 118 -0.377651 5 C s 213 -0.353490 8 O d -1 172 0.342596 7 C s 38 -0.334232 2 N px Vector 387 Occ=0.000000D+00 E= 7.054914D+00 MO Center= -9.1D-01, -2.2D+00, -7.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.395488 5 C s 172 1.563034 7 C s 227 -1.543194 9 C px 145 -1.452191 6 C s 10 -1.330890 1 O s 38 1.256491 2 N px 64 1.232794 3 O s 91 -1.227717 4 C s 334 -1.182762 13 C s 336 -1.115614 13 C py Vector 388 Occ=0.000000D+00 E= 7.085822D+00 MO Center= -1.3D+00, 1.8D+00, 5.6D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 2.990346 13 C py 226 -2.036084 9 C s 93 1.879523 4 C py 91 1.294553 4 C s 172 1.275068 7 C s 92 -1.241953 4 C px 307 -1.129662 12 O s 118 1.034525 5 C s 335 -0.960511 13 C px 284 -0.937163 11 O s Vector 389 Occ=0.000000D+00 E= 7.105788D+00 MO Center= 1.6D+00, 1.9D+00, 1.2D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 0.801371 5 C s 149 0.730215 6 C s 95 -0.703978 4 C s 209 -0.681893 8 O d 0 208 -0.566994 8 O d -1 334 -0.531744 13 C s 172 0.486890 7 C s 145 -0.474604 6 C s 92 -0.463867 4 C px 214 0.461750 8 O d 0 Vector 390 Occ=0.000000D+00 E= 7.118948D+00 MO Center= -8.8D-01, -2.1D+00, -5.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.721075 1 O d -1 336 -0.645707 13 C py 75 0.596448 3 O d 1 226 0.589759 9 C s 24 -0.508133 1 O d -1 337 -0.502502 13 C pz 91 -0.490520 4 C s 93 -0.478163 4 C py 334 0.440136 13 C s 80 -0.426538 3 O d 1 Vector 391 Occ=0.000000D+00 E= 7.122289D+00 MO Center= -9.8D-01, 1.5D+00, 3.6D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.290930 4 C s 149 -1.264495 6 C s 172 -1.005021 7 C s 226 0.799505 9 C s 118 -0.634579 5 C s 227 0.566525 9 C px 291 0.536922 11 O d 1 178 -0.499057 7 C py 231 0.499480 9 C px 232 0.498974 9 C py Vector 392 Occ=0.000000D+00 E= 7.154365D+00 MO Center= -8.4D-01, 6.4D-01, 1.8D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 1.042633 9 C s 172 -0.937728 7 C s 317 -0.611124 12 O d 0 227 0.602946 9 C px 173 0.514446 7 C px 290 0.435192 11 O d 0 336 -0.430372 13 C py 75 0.428097 3 O d 1 322 0.427331 12 O d 0 334 0.391585 13 C s Vector 393 Occ=0.000000D+00 E= 7.159943D+00 MO Center= -1.0D+00, -1.2D+00, -5.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.184249 5 C s 92 -1.023881 4 C px 95 -0.881160 4 C s 149 0.792561 6 C s 334 -0.778530 13 C s 119 -0.735538 5 C px 93 0.671619 4 C py 75 -0.635987 3 O d 1 227 0.635407 9 C px 232 -0.618736 9 C py Vector 394 Occ=0.000000D+00 E= 7.176042D+00 MO Center= -1.0D+00, 7.2D-01, -8.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.450031 13 C s 92 1.787527 4 C px 172 -1.664592 7 C s 118 -1.616466 5 C s 149 -1.502310 6 C s 95 1.417135 4 C s 227 1.409214 9 C px 337 0.956425 13 C pz 119 0.904246 5 C px 93 -0.857889 4 C py Vector 395 Occ=0.000000D+00 E= 7.236866D+00 MO Center= -1.0D+00, 3.3D-01, -2.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 0.809424 9 C px 256 -0.571451 10 N pz 39 -0.564644 2 N py 38 0.561260 2 N px 254 -0.557461 10 N px 255 -0.530874 10 N py 307 0.509328 12 O s 92 -0.494711 4 C px 72 -0.487778 3 O d -2 10 -0.429825 1 O s Vector 396 Occ=0.000000D+00 E= 7.257066D+00 MO Center= -1.0D+00, -4.2D-01, -2.7D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.160987 5 C s 172 1.117654 7 C s 145 -1.008866 6 C s 91 -0.761208 4 C s 68 -0.705042 3 O s 95 -0.635814 4 C s 226 -0.637447 9 C s 149 0.620962 6 C s 284 -0.613178 11 O s 72 0.599673 3 O d -2 Vector 397 Occ=0.000000D+00 E= 7.290635D+00 MO Center= -2.8D-02, -1.1D-01, -7.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.546000 7 C s 226 -2.146321 9 C s 336 1.751411 13 C py 199 -1.511861 8 O s 145 -1.461976 6 C s 118 1.329845 5 C s 228 1.152653 9 C py 203 -1.091843 8 O s 257 1.092259 10 N s 95 -1.048294 4 C s Vector 398 Occ=0.000000D+00 E= 7.311197D+00 MO Center= 1.1D+00, 1.1D+00, 5.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.421370 7 C s 199 -3.040160 8 O s 145 -2.459899 6 C s 149 1.790258 6 C s 201 1.569141 8 O py 203 -1.415443 8 O s 95 -1.312590 4 C s 400 1.206375 17 H s 178 1.176644 7 C py 336 -0.986348 13 C py Vector 399 Occ=0.000000D+00 E= 7.339844D+00 MO Center= -4.3D-01, 1.6D+00, -1.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.288060 9 C s 172 -1.727067 7 C s 365 -1.534261 14 O s 257 -1.491611 10 N s 199 1.425159 8 O s 361 -1.405037 14 O s 255 1.299422 10 N py 254 -1.129703 10 N px 228 1.014765 9 C py 420 0.931275 19 H s Vector 400 Occ=0.000000D+00 E= 7.376413D+00 MO Center= -9.5D-01, -6.8D-01, -7.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.746438 4 C s 41 -2.153006 2 N s 95 1.969902 4 C s 149 -1.844865 6 C s 253 -1.718369 10 N s 37 -1.703514 2 N s 39 -1.520183 2 N py 92 -1.246117 4 C px 172 -1.168080 7 C s 336 1.137980 13 C py Vector 401 Occ=0.000000D+00 E= 7.390300D+00 MO Center= -9.5D-01, 1.7D-01, -1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -2.151224 9 C s 91 2.028569 4 C s 361 -1.929190 14 O s 334 1.805983 13 C s 336 1.725813 13 C py 365 -1.644756 14 O s 257 1.569642 10 N s 149 1.208609 6 C s 364 -1.053370 14 O pz 92 -1.043392 4 C px Vector 402 Occ=0.000000D+00 E= 7.413938D+00 MO Center= -1.2D+00, 5.1D-01, -9.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 2.677405 10 N s 226 -2.550505 9 C s 257 2.478835 10 N s 91 2.338402 4 C s 284 -2.191154 11 O s 336 2.097658 13 C py 41 -1.977021 2 N s 227 1.593151 9 C px 68 1.522900 3 O s 149 -1.453243 6 C s Vector 403 Occ=0.000000D+00 E= 7.442655D+00 MO Center= 5.7D-01, 2.2D+00, 1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -2.977093 12 O s 253 2.802743 10 N s 307 -2.052826 12 O s 255 1.376506 10 N py 258 1.342032 10 N px 284 1.274727 11 O s 260 1.134845 10 N pz 309 1.080216 12 O py 310 1.007597 12 O pz 334 -0.988783 13 C s Vector 404 Occ=0.000000D+00 E= 7.461614D+00 MO Center= -7.5D-01, -2.9D+00, -7.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 5.415229 2 N s 10 -2.336629 1 O s 14 -2.131239 1 O s 149 1.965632 6 C s 95 -1.866991 4 C s 91 -1.747628 4 C s 64 -1.568601 3 O s 12 -1.507036 1 O py 119 -1.156887 5 C px 340 -1.130794 13 C py Vector 405 Occ=0.000000D+00 E= 7.484116D+00 MO Center= -1.4D+00, -2.1D-01, -4.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.826379 1 O s 68 -2.800064 3 O s 284 2.341418 11 O s 38 -2.141968 2 N px 92 2.104601 4 C px 42 -1.962835 2 N px 311 -1.896115 12 O s 280 1.866116 11 O s 254 1.837574 10 N px 64 -1.773386 3 O s Vector 406 Occ=0.000000D+00 E= 7.497569D+00 MO Center= -1.0D-01, 9.2D-01, 5.4D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 2.983411 12 O s 172 -2.611589 7 C s 68 -2.548663 3 O s 334 2.506165 13 C s 118 -2.457087 5 C s 284 -2.259707 11 O s 254 -2.100183 10 N px 14 1.968463 1 O s 92 1.968599 4 C px 307 1.872643 12 O s Vector 407 Occ=0.000000D+00 E= 7.510519D+00 MO Center= -4.0D-02, 9.4D-01, 3.9D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 3.764373 10 N s 14 2.755054 1 O s 95 2.427929 4 C s 68 -2.356492 3 O s 149 -2.101442 6 C s 38 -1.988808 2 N px 42 -1.978187 2 N px 92 1.941050 4 C px 280 -1.752934 11 O s 172 -1.742010 7 C s Vector 408 Occ=0.000000D+00 E= 7.650701D+00 MO Center= 2.0D+00, 1.9D+00, 1.2D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.449784 4 C s 145 2.371313 6 C s 200 2.357796 8 O px 174 2.341467 7 C py 149 -2.302223 6 C s 400 -2.280036 17 H s 334 -1.824580 13 C s 203 -1.673959 8 O s 253 1.586045 10 N s 177 1.529636 7 C px Vector 409 Occ=0.000000D+00 E= 7.713894D+00 MO Center= -8.0D-01, 4.2D-01, -1.7D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 2.237081 14 O s 420 2.136255 19 H s 334 -1.774886 13 C s 363 -1.562281 14 O py 232 1.194605 9 C py 340 -1.198906 13 C py 362 1.078339 14 O px 149 -1.025991 6 C s 231 0.988195 9 C px 364 0.986560 14 O pz Vector 410 Occ=0.000000D+00 E= 2.397844D+01 MO Center= 1.0D+00, -4.4D-01, 1.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.890768 4 C s 149 -1.557778 6 C s 137 1.086720 6 C s 110 1.077338 5 C s 334 -1.064990 13 C s 136 -0.996107 6 C s 109 -0.986423 5 C s 83 0.956710 4 C s 164 0.882698 7 C s 82 -0.875981 4 C s Vector 411 Occ=0.000000D+00 E= 2.421135D+01 MO Center= -1.2D-01, -1.7D-01, -1.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.923720 13 C s 326 1.643491 13 C s 325 -1.490769 13 C s 95 1.029484 4 C s 149 -1.028042 6 C s 83 -1.002461 4 C s 93 -0.951518 4 C py 82 0.910221 4 C s 218 -0.886136 9 C s 217 0.804462 9 C s Vector 412 Occ=0.000000D+00 E= 2.428785D+01 MO Center= 9.9D-01, 2.0D-01, 3.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 164 1.630891 7 C s 163 -1.471269 7 C s 83 -0.941785 4 C s 218 0.932238 9 C s 82 0.851521 4 C s 168 -0.852379 7 C s 217 -0.842093 9 C s 95 0.834338 4 C s 257 -0.767659 10 N s 110 -0.704312 5 C s Vector 413 Occ=0.000000D+00 E= 2.430590D+01 MO Center= 8.1D-01, 2.7D-01, 3.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 1.385848 9 C s 217 -1.253595 9 C s 164 -1.137567 7 C s 163 1.027233 7 C s 137 0.986059 6 C s 83 -0.914244 4 C s 136 -0.893316 6 C s 82 0.826475 4 C s 227 0.659836 9 C px 222 -0.602718 9 C s Vector 414 Occ=0.000000D+00 E= 2.433830D+01 MO Center= 1.3D+00, -1.1D+00, 3.8D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 1.697359 5 C s 109 -1.534490 5 C s 137 -1.125584 6 C s 136 1.018397 6 C s 83 -0.833736 4 C s 149 0.814635 6 C s 82 0.754312 4 C s 114 -0.744210 5 C s 95 -0.690643 4 C s 120 0.622377 5 C py Vector 415 Occ=0.000000D+00 E= 2.453696D+01 MO Center= 3.3D-01, -2.1D-01, -3.2D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 326 1.423327 13 C s 325 -1.273415 13 C s 149 1.167319 6 C s 95 -1.112739 4 C s 137 -0.953208 6 C s 118 -0.918388 5 C s 218 0.879454 9 C s 83 0.857244 4 C s 136 0.853627 6 C s 330 -0.809430 13 C s Vector 416 Occ=0.000000D+00 E= 3.583562D+01 MO Center= -6.6D-01, 4.0D-01, 1.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 245 -1.817540 10 N s 244 1.697488 10 N s 29 -1.414972 2 N s 28 1.321676 2 N s 149 0.902798 6 C s 95 -0.803627 4 C s 257 -0.805841 10 N s 227 -0.656833 9 C px 226 0.544313 9 C s 228 0.530997 9 C py Vector 417 Occ=0.000000D+00 E= 3.585485D+01 MO Center= -6.8D-01, -7.4D-01, -1.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 -1.818501 2 N s 28 1.697627 2 N s 245 1.416158 10 N s 244 -1.321861 10 N s 41 -0.912723 2 N s 118 0.740373 5 C s 93 -0.733093 4 C py 257 0.701637 10 N s 228 -0.630630 9 C py 172 -0.557342 7 C s Vector 418 Occ=0.000000D+00 E= 5.024057D+01 MO Center= -1.0D+00, 5.6D-01, 7.8D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.686231 10 N s 272 1.346552 11 O s 41 1.297796 2 N s 271 -1.289712 11 O s 299 1.194214 12 O s 298 -1.143828 12 O s 56 1.060034 3 O s 55 -1.015334 3 O s 2 0.902952 1 O s 1 -0.864952 1 O s Vector 419 Occ=0.000000D+00 E= 5.025492D+01 MO Center= -8.3D-01, -9.1D-01, -1.7D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.565651 2 N s 2 1.349748 1 O s 1 -1.292495 1 O s 56 1.279798 3 O s 257 -1.277824 10 N s 55 -1.225407 3 O s 299 -1.058739 12 O s 298 1.013715 12 O s 272 -0.878329 11 O s 271 0.840968 11 O s Vector 420 Occ=0.000000D+00 E= 5.027110D+01 MO Center= 1.7D+00, 1.7D+00, 1.0D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 -2.188984 8 O s 190 2.092085 8 O s 199 -1.018955 8 O s 174 0.752014 7 C py 145 0.736450 6 C s 173 0.724379 7 C px 118 -0.709028 5 C s 272 -0.680196 11 O s 271 0.651000 11 O s 334 -0.595048 13 C s Vector 421 Occ=0.000000D+00 E= 5.033803D+01 MO Center= -7.6D-01, 4.6D-01, -1.6D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 353 -2.246073 14 O s 352 2.147002 14 O s 361 -0.954655 14 O s 334 0.464554 13 C s 337 -0.433586 13 C pz 272 -0.429278 11 O s 271 0.410195 11 O s 357 0.395953 14 O s 145 0.359315 6 C s 191 -0.359037 8 O s Vector 422 Occ=0.000000D+00 E= 5.036058D+01 MO Center= -9.2D-01, 4.2D-01, 1.7D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 299 -1.285351 12 O s 272 1.227143 11 O s 298 1.227616 12 O s 271 -1.171997 11 O s 56 -1.119345 3 O s 55 1.069087 3 O s 2 0.972926 1 O s 1 -0.929317 1 O s 311 0.614785 12 O s 280 0.544266 11 O s Vector 423 Occ=0.000000D+00 E= 5.036712D+01 MO Center= -7.8D-01, -7.3D-01, -1.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 -1.328660 1 O s 1 1.268925 1 O s 56 1.228293 3 O s 55 -1.172966 3 O s 299 -1.110435 12 O s 298 1.060401 12 O s 272 0.886956 11 O s 271 -0.846969 11 O s 334 -0.831652 13 C s 10 -0.559595 1 O s center of mass -------------- x = -0.04107843 y = 0.02056324 z = 0.00095706 moments of inertia (a.u.) ------------------ 3491.061812920036 -189.796770295888 -441.700263643114 -189.796770295888 1802.430903235143 -877.867310827105 -441.700263643114 -877.867310827105 4103.076569459246 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -52.000000 -52.000000 103.000000 1 1 0 0 2.065824 0.803125 0.803125 0.459575 1 0 1 0 0.253806 -0.704076 -0.704076 1.661957 1 0 0 1 0.612422 0.166508 0.166508 0.279406 2 2 0 0 -62.476332 -357.271103 -357.271103 652.065874 2 1 1 0 -1.746124 -45.766509 -45.766509 89.786895 2 1 0 1 -0.340925 -117.961259 -117.961259 235.581593 2 0 2 0 -94.837951 -780.232726 -780.232726 1465.627500 2 0 1 1 -11.361403 -225.275993 -225.275993 439.190583 2 0 0 2 -67.856488 -187.354878 -187.354878 306.853268 Line search: step= 1.00 grad=-8.9D-07 hess= 2.7D-07 energy= -791.767195 mode=accept new step= 1.00 predicted energy= -791.767195 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 -------- 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 -0.14559738 -3.59264409 -0.77517538 2 N 7.0000 -0.71868898 -2.49399787 -0.71505662 3 O 8.0000 -1.92729896 -2.37194493 -0.93087597 4 C 6.0000 0.01836503 -1.34739400 -0.37481130 5 C 6.0000 1.34466302 -1.47193735 -0.05158242 6 C 6.0000 2.07715451 -0.39531032 0.42816354 7 C 6.0000 1.43690905 0.82024007 0.71035065 8 O 8.0000 2.16205617 1.81752401 1.26633581 9 C 6.0000 0.08849701 0.98339279 0.41467956 10 N 7.0000 -0.61906275 2.14978164 0.71133109 11 O 8.0000 -1.74398879 2.27898577 0.18460150 12 O 8.0000 -0.15468746 3.01004277 1.46148626 13 C 6.0000 -0.67173843 -0.02971863 -0.39434780 14 O 8.0000 -0.82289741 0.40480506 -1.75875181 15 H 1.0000 1.80062067 -2.44811455 -0.15162700 16 H 1.0000 3.13298709 -0.50102623 0.65175371 17 H 1.0000 3.05637180 1.48298728 1.36522655 18 H 1.0000 -1.67369699 -0.13766761 0.02670508 19 H 1.0000 -1.41261448 1.16302065 -1.69380088 Atomic Mass ----------- O 15.994910 N 14.003070 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 929.0374621418 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.4595746983 1.6619573864 0.2794061557 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 27 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 27 5s4p2d O 6-311++G(2d,2p) 11 27 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 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: 428 number of shells: 184 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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: 911 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 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12174E-06 Largest S eigenvalue : 8.77799E-06 !! The overlap matrix has 5 vectors deemed linearly dependent with eigenvalues: 1.12D-06 1.80D-06 2.33D-06 7.51D-06 8.78D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Time after variat. SCF: 2037.3 Time prior to 1st pass: 2037.4 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62248746 Stack Space remaining (MW): 62.26 62256420 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -791.7671946892 -1.72D+03 1.02D-06 4.38D-08 2045.0 d= 0,ls=0.0,diis 2 -791.7671946690 2.03D-08 7.20D-07 2.59D-07 2052.5 Total DFT energy = -791.767194668952 One electron energy = -2944.641696655084 Coulomb energy = 1323.025874498176 Exchange-Corr. energy = -99.188834653891 Nuclear repulsion energy = 929.037462141847 Numeric. integr. density = 104.000004416301 Total iterative time = 15.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.913835D+01 MO Center= 2.2D+00, 1.8D+00, 1.3D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.551690 8 O s 191 0.469513 8 O s Vector 2 Occ=2.000000D+00 E=-1.907825D+01 MO Center= -1.7D+00, 2.3D+00, 1.8D-01, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.551618 11 O s 272 0.469536 11 O s Vector 3 Occ=2.000000D+00 E=-1.907743D+01 MO Center= -1.6D-01, 3.0D+00, 1.5D+00, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.551615 12 O s 299 0.469532 12 O s 257 -0.030126 10 N s Vector 4 Occ=2.000000D+00 E=-1.907662D+01 MO Center= -1.9D+00, -2.4D+00, -9.3D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.551671 3 O s 56 0.469582 3 O s 41 -0.026275 2 N s Vector 5 Occ=2.000000D+00 E=-1.907285D+01 MO Center= -1.5D-01, -3.6D+00, -7.8D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.551674 1 O s 2 0.469580 1 O s 41 -0.026516 2 N s Vector 6 Occ=2.000000D+00 E=-1.906426D+01 MO Center= -8.2D-01, 4.0D-01, -1.8D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 0.551693 14 O s 353 0.469535 14 O s Vector 7 Occ=2.000000D+00 E=-1.446663D+01 MO Center= -6.2D-01, 2.1D+00, 7.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 0.557912 10 N s 245 0.465538 10 N s Vector 8 Occ=2.000000D+00 E=-1.446258D+01 MO Center= -7.2D-01, -2.5D+00, -7.2D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.557911 2 N s 29 0.465540 2 N s Vector 9 Occ=2.000000D+00 E=-1.019185D+01 MO Center= 1.4D+00, 8.2D-01, 7.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.563376 7 C s 164 0.463075 7 C s 95 -0.029117 4 C s Vector 10 Occ=2.000000D+00 E=-1.015558D+01 MO Center= -6.7D-01, -3.0D-02, -3.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 0.563479 13 C s 326 0.462997 13 C s Vector 11 Occ=2.000000D+00 E=-1.012909D+01 MO Center= 8.8D-02, 9.8D-01, 4.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 0.563283 9 C s 218 0.463045 9 C s Vector 12 Occ=2.000000D+00 E=-1.012408D+01 MO Center= 5.0D-02, -1.4D+00, -3.7D-01, r^2= 7.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 0.556395 4 C s 83 0.457443 4 C s 109 0.087635 5 C s 110 0.072180 5 C s Vector 13 Occ=2.000000D+00 E=-1.012177D+01 MO Center= 1.3D+00, -1.5D+00, -5.9D-02, r^2= 7.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 0.556310 5 C s 110 0.457407 5 C s 82 -0.087776 4 C s 83 -0.072065 4 C s Vector 14 Occ=2.000000D+00 E=-1.010278D+01 MO Center= 2.1D+00, -4.0D-01, 4.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 0.563170 6 C s 137 0.463035 6 C s 95 -0.028408 4 C s 149 0.028102 6 C s Vector 15 Occ=2.000000D+00 E=-1.106261D+00 MO Center= -7.5D-01, 2.4D+00, 7.7D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.402371 10 N s 303 0.265573 12 O s 276 0.252029 11 O s 257 0.218188 10 N s 307 0.203604 12 O s 280 0.190165 11 O s 253 0.163071 10 N s 245 -0.144003 10 N s 311 -0.109105 12 O s 299 -0.094714 12 O s Vector 16 Occ=2.000000D+00 E=-1.103363D+00 MO Center= -8.8D-01, -2.7D+00, -7.7D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.403233 2 N s 60 0.266496 3 O s 6 0.253968 1 O s 41 0.213454 2 N s 64 0.199875 3 O s 10 0.194571 1 O s 37 0.155621 2 N s 29 -0.144201 2 N s 14 -0.101847 1 O s 68 -0.099082 3 O s Vector 17 Occ=2.000000D+00 E=-1.002071D+00 MO Center= 2.1D+00, 1.6D+00, 1.2D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 0.502460 8 O s 199 0.422152 8 O s 191 -0.176461 8 O s 168 0.173849 7 C s 190 -0.109653 8 O s 399 0.088597 17 H s 173 -0.086241 7 C px 226 -0.081237 9 C s 174 -0.078496 7 C py 197 -0.077863 8 O py Vector 18 Occ=2.000000D+00 E=-9.275636D-01 MO Center= -8.2D-01, 1.5D+00, 9.5D-03, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 303 -0.290283 12 O s 276 0.274865 11 O s 357 0.266282 14 O s 307 -0.249107 12 O s 280 0.240493 11 O s 361 0.225122 14 O s 250 -0.114118 10 N px 330 0.110542 13 C s 299 0.101726 12 O s 252 -0.099137 10 N pz Vector 19 Occ=2.000000D+00 E=-9.214817D-01 MO Center= -8.8D-01, -2.2D+00, -6.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.339776 1 O s 60 -0.330307 3 O s 10 0.296742 1 O s 64 -0.287920 3 O s 34 0.160427 2 N px 276 0.126704 11 O s 303 -0.121498 12 O s 2 -0.119281 1 O s 56 0.115778 3 O s 280 0.112203 11 O s Vector 20 Occ=2.000000D+00 E=-9.122439D-01 MO Center= -8.8D-01, 7.2D-01, -8.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 357 0.414633 14 O s 361 0.352577 14 O s 276 -0.199506 11 O s 280 -0.174128 11 O s 303 0.165373 12 O s 307 0.146310 12 O s 353 -0.145845 14 O s 330 0.138758 13 C s 60 -0.104632 3 O s 64 -0.091896 3 O s Vector 21 Occ=2.000000D+00 E=-7.693972D-01 MO Center= 5.4D-01, -2.9D-01, 4.4D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.216906 4 C s 114 0.210977 5 C s 95 0.207183 4 C s 222 0.197234 9 C s 141 0.175639 6 C s 149 -0.165833 6 C s 168 0.165496 7 C s 41 -0.163091 2 N s 91 0.150968 4 C s 226 0.146199 9 C s Vector 22 Occ=2.000000D+00 E=-7.179864D-01 MO Center= -1.3D-02, 1.4D-01, 1.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 222 0.265656 9 C s 257 -0.247683 10 N s 87 -0.215871 4 C s 41 0.174237 2 N s 114 -0.152977 5 C s 253 0.143854 10 N s 226 0.141484 9 C s 276 -0.126911 11 O s 280 -0.126943 11 O s 251 -0.124553 10 N py Vector 23 Occ=2.000000D+00 E=-6.786513D-01 MO Center= 6.8D-01, -4.9D-01, 9.2D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.280786 6 C s 87 -0.157853 4 C s 145 0.158606 6 C s 168 0.149893 7 C s 41 0.147927 2 N s 37 -0.136018 2 N s 114 0.131798 5 C s 33 -0.116426 2 N s 60 0.113401 3 O s 64 0.111296 3 O s Vector 24 Occ=2.000000D+00 E=-5.919187D-01 MO Center= 4.4D-01, 4.0D-01, 2.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 0.238935 5 C s 168 -0.208262 7 C s 249 0.197798 10 N s 253 0.190932 10 N s 330 -0.179377 13 C s 118 0.154599 5 C s 280 -0.143009 11 O s 276 -0.139896 11 O s 307 -0.134444 12 O s 303 -0.128408 12 O s Vector 25 Occ=2.000000D+00 E=-5.870005D-01 MO Center= 7.5D-02, -3.9D-01, -1.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.266800 13 C s 168 -0.199156 7 C s 33 -0.193224 2 N s 37 -0.194095 2 N s 334 0.157289 13 C s 10 0.147190 1 O s 172 -0.145741 7 C s 6 0.140465 1 O s 64 0.126208 3 O s 89 0.126382 4 C py Vector 26 Occ=2.000000D+00 E=-5.300034D-01 MO Center= 1.2D+00, -7.3D-02, 3.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.227369 6 C s 145 0.207450 6 C s 95 0.193401 4 C s 149 -0.193270 6 C s 114 -0.181221 5 C s 118 -0.151545 5 C s 196 0.141634 8 O px 33 0.122451 2 N s 170 -0.120581 7 C py 64 -0.116054 3 O s Vector 27 Occ=2.000000D+00 E=-4.701465D-01 MO Center= 6.5D-01, 7.1D-01, 3.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 0.189286 8 O px 222 0.166258 9 C s 226 0.157739 9 C s 249 -0.142826 10 N s 253 -0.142681 10 N s 280 0.134187 11 O s 307 0.132407 12 O s 10 -0.130308 1 O s 200 0.129316 8 O px 169 -0.127079 7 C px Vector 28 Occ=2.000000D+00 E=-4.568236D-01 MO Center= 2.9D-01, 7.1D-01, 4.1D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.201210 12 O s 303 0.170116 12 O s 249 -0.165299 10 N s 280 0.152716 11 O s 253 -0.143017 10 N s 276 0.129186 11 O s 334 0.119417 13 C s 196 -0.118763 8 O px 87 -0.117737 4 C s 91 -0.117487 4 C s Vector 29 Occ=2.000000D+00 E=-4.347499D-01 MO Center= -6.5D-01, -1.4D+00, -4.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.344265 6 C s 95 0.336631 4 C s 64 -0.236432 3 O s 10 -0.213064 1 O s 60 -0.199629 3 O s 6 -0.177153 1 O s 33 0.174138 2 N s 37 0.156644 2 N s 61 0.144559 3 O px 35 -0.130504 2 N py Vector 30 Occ=2.000000D+00 E=-4.143528D-01 MO Center= -3.1D-01, -8.1D-03, -1.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.126536 2 N pz 250 -0.121964 10 N px 340 0.112753 13 C py 252 0.109445 10 N pz 10 -0.108887 1 O s 280 -0.108099 11 O s 35 -0.102937 2 N py 333 0.099284 13 C pz 359 0.095821 14 O py 276 -0.093153 11 O s Vector 31 Occ=2.000000D+00 E=-4.039593D-01 MO Center= 3.5D-02, 7.5D-01, 4.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 0.205278 10 N pz 95 -0.161327 4 C s 307 -0.161763 12 O s 303 -0.132203 12 O s 149 0.129922 6 C s 248 0.130303 10 N pz 169 -0.129457 7 C px 305 -0.123675 12 O py 10 0.118204 1 O s 256 0.115369 10 N pz Vector 32 Occ=2.000000D+00 E=-4.025135D-01 MO Center= -5.8D-01, -1.4D-01, 2.1D-03, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.214832 2 N pz 251 0.161071 10 N py 252 -0.145652 10 N pz 32 0.136081 2 N pz 40 0.130942 2 N pz 63 0.114758 3 O pz 306 -0.114917 12 O pz 9 0.106612 1 O pz 247 0.102426 10 N py 256 -0.099615 10 N pz Vector 33 Occ=2.000000D+00 E=-3.939032D-01 MO Center= -3.3D-01, -1.6D-01, -8.1D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.181067 11 O s 250 0.166032 10 N px 95 0.145242 4 C s 149 -0.143281 6 C s 276 0.138827 11 O s 87 0.134268 4 C s 34 -0.116230 2 N px 380 -0.113455 15 H s 64 -0.111198 3 O s 332 -0.110107 13 C py Vector 34 Occ=2.000000D+00 E=-3.834191D-01 MO Center= -6.9D-01, -3.4D-01, -2.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.258849 6 C s 95 0.252585 4 C s 10 -0.189976 1 O s 280 0.171930 11 O s 307 -0.162945 12 O s 64 0.153212 3 O s 6 -0.143635 1 O s 231 0.133981 9 C px 8 0.132277 1 O py 61 -0.126682 3 O px Vector 35 Occ=2.000000D+00 E=-3.777213D-01 MO Center= -7.6D-01, 3.8D-01, -3.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.183240 12 O s 36 0.163779 2 N pz 359 -0.136575 14 O py 358 0.130299 14 O px 361 0.130177 14 O s 306 0.129289 12 O pz 251 -0.126117 10 N py 303 0.126529 12 O s 420 -0.123104 19 H s 333 -0.116656 13 C pz Vector 36 Occ=2.000000D+00 E=-3.659251D-01 MO Center= 3.1D-01, -1.2D+00, -1.4D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.200486 3 O s 149 0.195207 6 C s 95 -0.189345 4 C s 34 0.168605 2 N px 61 -0.167333 3 O px 199 0.156041 8 O s 116 0.146669 5 C py 60 0.137402 3 O s 197 0.137097 8 O py 380 -0.133891 15 H s Vector 37 Occ=2.000000D+00 E=-3.392427D-01 MO Center= 8.8D-01, -2.8D-03, 5.4D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 142 0.204351 6 C px 390 0.183190 16 H s 331 0.177215 13 C px 138 0.141334 6 C px 389 0.125929 16 H s 327 0.116488 13 C px 146 0.103569 6 C px 41 0.098381 2 N s 170 0.098414 7 C py 410 -0.098011 18 H s Vector 38 Occ=2.000000D+00 E=-3.248708D-01 MO Center= 1.0D+00, 6.4D-01, 4.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.196153 8 O pz 202 0.169447 8 O pz 95 -0.141182 4 C s 149 0.140527 6 C s 171 0.134082 7 C pz 194 0.130592 8 O pz 332 -0.122307 13 C py 197 -0.116121 8 O py 231 -0.099622 9 C px 116 -0.097107 5 C py Vector 39 Occ=2.000000D+00 E=-3.136304D-01 MO Center= 8.7D-01, 7.3D-01, 4.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.306125 4 C s 149 -0.304983 6 C s 198 -0.217659 8 O pz 202 -0.189954 8 O pz 194 -0.145319 8 O pz 332 -0.145857 13 C py 171 -0.134383 7 C pz 233 0.128801 9 C pz 196 0.122818 8 O px 231 0.102611 9 C px Vector 40 Occ=2.000000D+00 E=-2.937026D-01 MO Center= 1.2D+00, 2.6D-01, 3.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 197 0.234885 8 O py 201 0.181912 8 O py 193 0.158893 8 O py 199 0.156818 8 O s 115 -0.149806 5 C px 88 0.115873 4 C px 143 0.114994 6 C py 142 0.105737 6 C px 111 -0.104787 5 C px 390 0.104819 16 H s Vector 41 Occ=2.000000D+00 E=-2.683272D-01 MO Center= 8.7D-01, 1.9D-01, -7.6D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.205485 6 C s 95 0.204012 4 C s 360 0.175730 14 O pz 197 -0.159227 8 O py 364 0.147620 14 O pz 199 -0.139286 8 O s 170 0.138516 7 C py 116 0.133014 5 C py 361 -0.132402 14 O s 201 -0.128292 8 O py Vector 42 Occ=2.000000D+00 E=-2.398862D-01 MO Center= -2.2D-01, -3.9D-03, -6.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.216243 4 C s 361 -0.210948 14 O s 149 -0.199646 6 C s 359 0.163304 14 O py 360 0.152400 14 O pz 357 -0.139336 14 O s 363 0.133771 14 O py 364 0.131469 14 O pz 420 0.128007 19 H s 355 0.112461 14 O py Vector 43 Occ=2.000000D+00 E=-2.151905D-01 MO Center= 1.0D+00, -5.0D-01, 5.9D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.211483 5 C pz 144 0.174640 6 C pz 198 -0.161845 8 O pz 121 0.153834 5 C pz 202 -0.148882 8 O pz 113 0.132422 5 C pz 148 0.132043 6 C pz 90 0.121707 4 C pz 360 0.111390 14 O pz 140 0.110324 6 C pz Vector 44 Occ=2.000000D+00 E=-1.845428D-01 MO Center= -8.7D-01, 1.8D+00, 3.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 0.375825 10 N s 278 0.258711 11 O py 282 0.244365 11 O py 274 0.177730 11 O py 305 0.168640 12 O py 284 -0.156332 11 O s 304 -0.152683 12 O px 232 -0.150286 9 C py 308 -0.148247 12 O px 309 0.144800 12 O py Vector 45 Occ=2.000000D+00 E=-1.815159D-01 MO Center= -9.0D-01, -2.0D+00, -6.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.318818 2 N s 62 -0.224068 3 O py 66 -0.213586 3 O py 7 -0.166813 1 O px 8 -0.167529 1 O py 11 -0.166587 1 O px 58 -0.153986 3 O py 12 -0.140694 1 O py 9 -0.130540 1 O pz 13 -0.120576 1 O pz Vector 46 Occ=2.000000D+00 E=-1.771275D-01 MO Center= -9.4D-01, 1.3D+00, 3.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.287717 4 C s 149 -0.273958 6 C s 279 -0.216002 11 O pz 306 0.207049 12 O pz 283 -0.200910 11 O pz 310 0.183999 12 O pz 9 -0.149324 1 O pz 275 -0.145459 11 O pz 302 0.139131 12 O pz 13 -0.136691 1 O pz Vector 47 Occ=2.000000D+00 E=-1.761262D-01 MO Center= -9.8D-01, -1.6D+00, -5.6D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.256005 3 O pz 67 0.232936 3 O pz 9 -0.230832 1 O pz 13 -0.211546 1 O pz 59 0.172401 3 O pz 5 -0.154975 1 O pz 257 0.141278 10 N s 279 0.140612 11 O pz 283 0.133281 11 O pz 41 -0.127708 2 N s Vector 48 Occ=2.000000D+00 E=-1.628584D-01 MO Center= -8.8D-01, -1.4D-01, -9.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 0.240099 14 O px 362 0.222960 14 O px 359 0.188618 14 O py 363 0.182579 14 O py 354 0.162329 14 O px 62 0.151625 3 O py 66 0.135829 3 O py 355 0.127342 14 O py 63 -0.110869 3 O pz 58 0.102202 3 O py Vector 49 Occ=2.000000D+00 E=-1.568945D-01 MO Center= -7.9D-01, 1.5D+00, 5.4D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 0.274428 12 O px 308 0.248980 12 O px 278 0.215908 11 O py 282 0.210944 11 O py 300 0.187180 12 O px 62 -0.164968 3 O py 66 -0.155433 3 O py 274 0.145848 11 O py 309 -0.136255 12 O py 305 -0.128784 12 O py Vector 50 Occ=2.000000D+00 E=-1.519164D-01 MO Center= -7.7D-01, -1.6D+00, -5.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.308346 6 C s 95 0.289984 4 C s 7 -0.261444 1 O px 62 0.244429 3 O py 11 -0.242047 1 O px 66 0.232281 3 O py 3 -0.178650 1 O px 58 0.166014 3 O py 304 0.141388 12 O px 308 0.132174 12 O px Vector 51 Occ=2.000000D+00 E=-1.368098D-01 MO Center= 4.6D-01, 3.6D-01, 2.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 0.205449 9 C pz 198 -0.160004 8 O pz 202 -0.155015 8 O pz 171 0.152508 7 C pz 90 -0.149183 4 C pz 229 0.140039 9 C pz 175 0.133713 7 C pz 221 0.129383 9 C pz 94 -0.119417 4 C pz 117 -0.119773 5 C pz Vector 52 Occ=2.000000D+00 E=-7.859513D-02 MO Center= 3.8D-01, -3.2D-01, 4.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 148 -0.211866 6 C pz 94 0.205666 4 C pz 90 0.201968 4 C pz 144 -0.202380 6 C pz 225 0.162937 9 C pz 229 0.153865 9 C pz 95 0.130366 4 C s 140 -0.129460 6 C pz 152 -0.129034 6 C pz 86 0.128014 4 C pz Vector 53 Occ=0.000000D+00 E= 4.655409D-02 MO Center= 4.2D-02, -1.7D-01, 1.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.262549 5 C pz 175 -0.208964 7 C pz 40 -0.201568 2 N pz 121 0.198707 5 C pz 341 0.183728 13 C pz 36 -0.180105 2 N pz 98 -0.172903 4 C pz 117 0.170057 5 C pz 171 -0.170141 7 C pz 260 0.169326 10 N pz Vector 54 Occ=0.000000D+00 E= 8.071042D-02 MO Center= 4.4D+00, 4.4D-01, 1.3D+00, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 3.959976 16 H s 150 -3.409894 6 C px 95 -3.034220 4 C s 231 -1.634127 9 C px 402 1.307603 17 H s 149 1.156053 6 C s 96 -1.084103 4 C px 176 -0.963717 7 C s 230 -0.927236 9 C s 257 -0.927399 10 N s Vector 55 Occ=0.000000D+00 E= 9.073856D-02 MO Center= -2.7D-01, -1.2D-01, -9.9D-03, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.292899 6 C s 95 -1.059784 4 C s 340 -0.740553 13 C py 422 0.475962 19 H s 412 -0.467969 18 H s 233 -0.442204 9 C pz 152 0.438174 6 C pz 177 -0.423651 7 C px 392 -0.409470 16 H s 178 0.305142 7 C py Vector 56 Occ=0.000000D+00 E= 1.100903D-01 MO Center= 3.6D+00, -1.4D+00, 6.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 4.010487 15 H s 392 3.546968 16 H s 124 3.093936 5 C py 402 -2.493274 17 H s 150 -2.437610 6 C px 149 -2.409943 6 C s 177 2.281063 7 C px 122 -1.614341 5 C s 340 1.515620 13 C py 178 1.320690 7 C py Vector 57 Occ=0.000000D+00 E= 1.258738D-01 MO Center= -1.6D+00, 6.9D-01, -6.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 3.961935 18 H s 95 -3.455936 4 C s 392 -2.970129 16 H s 339 2.927648 13 C px 149 2.532682 6 C s 422 2.065112 19 H s 340 -2.047550 13 C py 150 1.975236 6 C px 338 -1.972129 13 C s 382 1.504833 15 H s Vector 58 Occ=0.000000D+00 E= 1.386800D-01 MO Center= 1.3D+00, -4.2D-01, -2.2D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 6.430566 16 H s 382 -5.647079 15 H s 124 -4.154069 5 C py 150 -3.885419 6 C px 149 -3.095926 6 C s 123 2.379703 5 C px 422 2.191890 19 H s 402 -1.941596 17 H s 340 -1.918016 13 C py 412 -1.829986 18 H s Vector 59 Occ=0.000000D+00 E= 1.452340D-01 MO Center= 3.4D-01, -7.9D-01, 6.4D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 5.475383 15 H s 412 -5.076498 18 H s 392 -4.766101 16 H s 339 -3.940329 13 C px 124 3.638987 5 C py 150 3.233634 6 C px 341 2.119807 13 C pz 123 -2.102327 5 C px 402 2.031146 17 H s 177 -2.017114 7 C px Vector 60 Occ=0.000000D+00 E= 1.671277D-01 MO Center= 6.8D-02, 5.7D-01, 6.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.021620 10 N s 231 5.882553 9 C px 150 5.038492 6 C px 392 -4.012861 16 H s 412 3.498682 18 H s 149 -3.337129 6 C s 338 -3.125676 13 C s 177 -3.105303 7 C px 41 2.907856 2 N s 402 2.705630 17 H s Vector 61 Occ=0.000000D+00 E= 1.712071D-01 MO Center= 8.4D-01, -4.3D-01, -4.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.149655 2 N s 97 2.282637 4 C py 95 -1.676886 4 C s 98 -1.491946 4 C pz 177 -1.400722 7 C px 96 1.300185 4 C px 125 1.303009 5 C pz 382 1.223024 15 H s 341 1.184463 13 C pz 402 1.170028 17 H s Vector 62 Occ=0.000000D+00 E= 1.750656D-01 MO Center= 1.0D+00, -1.3D-01, -5.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.148302 2 N s 97 2.933485 4 C py 340 -2.892477 13 C py 232 2.725711 9 C py 95 -2.038028 4 C s 422 1.451208 19 H s 14 -1.428138 1 O s 42 1.423555 2 N px 177 -1.424730 7 C px 341 1.314517 13 C pz Vector 63 Occ=0.000000D+00 E= 1.800059D-01 MO Center= 6.4D-01, 1.4D-01, 4.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.144458 6 C s 232 -5.084765 9 C py 95 -4.904757 4 C s 97 -3.967269 4 C py 41 -3.939221 2 N s 257 2.690395 10 N s 233 -2.571925 9 C pz 178 2.513111 7 C py 231 -2.072167 9 C px 338 1.929167 13 C s Vector 64 Occ=0.000000D+00 E= 1.839170D-01 MO Center= 3.1D+00, 5.4D-02, 7.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.050973 4 C s 149 -17.935322 6 C s 150 10.852729 6 C px 392 -8.109520 16 H s 231 7.995525 9 C px 97 7.935302 4 C py 96 5.739808 4 C px 177 5.215217 7 C px 41 5.094162 2 N s 340 4.796675 13 C py Vector 65 Occ=0.000000D+00 E= 2.003041D-01 MO Center= 1.1D+00, -9.0D-01, -7.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 2.101539 6 C px 392 -1.967082 16 H s 177 -1.704315 7 C px 125 -1.629440 5 C pz 149 1.619736 6 C s 341 1.457339 13 C pz 41 -1.436161 2 N s 152 1.304148 6 C pz 230 1.090063 9 C s 412 -1.072464 18 H s Vector 66 Occ=0.000000D+00 E= 2.062911D-01 MO Center= 6.3D-01, -1.5D-01, 1.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.815039 4 C s 232 5.812985 9 C py 257 -5.397170 10 N s 149 -4.839430 6 C s 178 -3.779918 7 C py 341 2.408531 13 C pz 179 -2.378871 7 C pz 412 -2.154933 18 H s 203 1.675254 8 O s 14 -1.653307 1 O s Vector 67 Occ=0.000000D+00 E= 2.107062D-01 MO Center= 2.1D+00, -1.1D+00, 2.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.570920 6 C s 392 -6.092197 16 H s 150 6.046565 6 C px 177 -5.105897 7 C px 382 -4.987106 15 H s 124 -4.294888 5 C py 340 -3.833291 13 C py 122 2.578470 5 C s 230 2.328401 9 C s 258 -2.328568 10 N px Vector 68 Occ=0.000000D+00 E= 2.132284D-01 MO Center= 8.3D-01, 1.2D+00, 4.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.831429 6 C s 95 -4.937013 4 C s 231 -3.249791 9 C px 177 -3.146830 7 C px 179 2.940136 7 C pz 233 -2.557264 9 C pz 311 -2.191628 12 O s 338 2.166599 13 C s 259 1.880516 10 N py 123 -1.712964 5 C px Vector 69 Occ=0.000000D+00 E= 2.180810D-01 MO Center= 7.2D-01, -1.0D-01, 4.5D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 19.955212 4 C s 149 -17.831658 6 C s 178 -9.928095 7 C py 340 6.093866 13 C py 41 -5.858675 2 N s 257 -5.797979 10 N s 232 4.750257 9 C py 230 4.637917 9 C s 123 4.180849 5 C px 150 4.169167 6 C px Vector 70 Occ=0.000000D+00 E= 2.320151D-01 MO Center= -1.1D+00, 5.1D-01, -1.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.063466 4 C s 339 -7.379572 13 C px 340 6.190329 13 C py 149 -5.077175 6 C s 412 -4.887354 18 H s 233 -3.967383 9 C pz 341 3.291964 13 C pz 231 2.647719 9 C px 422 -2.141006 19 H s 338 2.028474 13 C s Vector 71 Occ=0.000000D+00 E= 2.327666D-01 MO Center= 7.2D-01, -4.7D-01, -1.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -6.413159 6 C s 95 6.353300 4 C s 178 -4.529484 7 C py 179 -4.408928 7 C pz 232 4.124805 9 C py 233 4.127772 9 C pz 257 -4.024959 10 N s 123 2.826813 5 C px 97 2.806351 4 C py 41 -2.373012 2 N s Vector 72 Occ=0.000000D+00 E= 2.421153D-01 MO Center= -5.0D-01, 4.2D-01, -7.4D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 7.240266 13 C px 412 7.110062 18 H s 257 -6.500941 10 N s 232 4.040285 9 C py 233 -3.750201 9 C pz 179 3.190544 7 C pz 149 -2.425343 6 C s 284 2.346545 11 O s 178 -2.205887 7 C py 392 -1.829870 16 H s Vector 73 Occ=0.000000D+00 E= 2.433950D-01 MO Center= -2.8D-01, -6.3D-02, 1.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 12.396707 10 N s 232 -9.517053 9 C py 97 -7.764653 4 C py 95 -6.217197 4 C s 41 -5.955928 2 N s 178 5.703826 7 C py 123 -5.512099 5 C px 149 5.456049 6 C s 124 5.240000 5 C py 151 -4.455424 6 C py Vector 74 Occ=0.000000D+00 E= 2.494808D-01 MO Center= 1.4D+00, -7.8D-01, 1.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -39.327753 6 C s 95 38.024272 4 C s 177 13.263660 7 C px 178 -10.702883 7 C py 123 10.218897 5 C px 231 10.181465 9 C px 340 8.727840 13 C py 41 -6.252457 2 N s 257 5.609514 10 N s 341 5.515682 13 C pz Vector 75 Occ=0.000000D+00 E= 2.527387D-01 MO Center= 8.9D-01, -7.7D-01, 9.9D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -9.703691 4 C s 41 9.180436 2 N s 124 -9.038868 5 C py 382 -6.867664 15 H s 149 6.772785 6 C s 340 -6.646487 13 C py 151 5.533965 6 C py 150 -4.866475 6 C px 392 4.009072 16 H s 97 3.769085 4 C py Vector 76 Occ=0.000000D+00 E= 2.586389D-01 MO Center= -7.4D-02, -5.1D-02, 1.8D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -18.959019 6 C s 95 18.529822 4 C s 340 6.860682 13 C py 231 6.495757 9 C px 311 5.054796 12 O s 341 4.800851 13 C pz 177 4.591097 7 C px 233 4.401331 9 C pz 98 -4.045634 4 C pz 257 -3.901233 10 N s Vector 77 Occ=0.000000D+00 E= 2.664954D-01 MO Center= 3.7D-01, -5.9D-01, -2.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.346368 4 C s 149 -13.013998 6 C s 232 10.899409 9 C py 231 9.996724 9 C px 150 9.204414 6 C px 178 -8.771378 7 C py 392 -7.554230 16 H s 233 6.778852 9 C pz 382 6.333083 15 H s 339 -5.768114 13 C px Vector 78 Occ=0.000000D+00 E= 2.683681D-01 MO Center= -5.8D-01, -4.0D-01, -3.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -20.555264 6 C s 95 19.730717 4 C s 340 9.352147 13 C py 233 8.044489 9 C pz 341 -7.535489 13 C pz 98 6.822134 4 C pz 177 6.810055 7 C px 124 5.008045 5 C py 41 4.959904 2 N s 178 -4.953047 7 C py Vector 79 Occ=0.000000D+00 E= 2.703804D-01 MO Center= 1.6D+00, -1.0D+00, -3.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.923076 4 C s 149 -10.801260 6 C s 125 7.568499 5 C pz 98 -6.864009 4 C pz 341 5.660892 13 C pz 152 -5.457270 6 C pz 178 -5.440269 7 C py 232 5.423799 9 C py 179 5.305189 7 C pz 150 4.671283 6 C px Vector 80 Occ=0.000000D+00 E= 2.818802D-01 MO Center= 5.8D-01, -1.5D-01, 3.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -11.158836 6 C s 95 10.993465 4 C s 177 10.749654 7 C px 123 6.582863 5 C px 150 -6.517203 6 C px 96 -5.886271 4 C px 124 4.552713 5 C py 258 4.072692 10 N px 178 -3.464319 7 C py 42 3.400491 2 N px Vector 81 Occ=0.000000D+00 E= 2.889914D-01 MO Center= 1.1D+00, -2.9D-02, 5.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.776128 6 C s 95 -7.050189 4 C s 177 -6.917723 7 C px 392 -6.584652 16 H s 41 6.380285 2 N s 150 6.327587 6 C px 14 -3.902039 1 O s 284 3.602860 11 O s 203 3.304817 8 O s 311 -3.318076 12 O s Vector 82 Occ=0.000000D+00 E= 3.020101D-01 MO Center= -1.1D+00, -1.7D-01, -3.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.672527 4 C s 149 -14.720733 6 C s 340 14.154538 13 C py 257 -10.061775 10 N s 42 -9.923290 2 N px 68 -8.754015 3 O s 284 8.167780 11 O s 341 6.537503 13 C pz 96 6.499000 4 C px 258 6.420032 10 N px Vector 83 Occ=0.000000D+00 E= 3.059265D-01 MO Center= -4.3D-01, -6.2D-02, 2.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -74.268284 6 C s 95 72.893727 4 C s 178 -24.977364 7 C py 231 23.476954 9 C px 177 17.846548 7 C px 232 16.984078 9 C py 340 15.020668 13 C py 123 14.049450 5 C px 233 12.416128 9 C pz 230 9.482717 9 C s Vector 84 Occ=0.000000D+00 E= 3.174428D-01 MO Center= 6.1D-01, 2.9D-01, 2.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.411868 10 N s 232 -8.195603 9 C py 311 -5.735659 12 O s 233 -3.667858 9 C pz 124 -3.546023 5 C py 150 3.239304 6 C px 341 3.069395 13 C pz 259 2.991319 10 N py 392 -2.670720 16 H s 260 2.612341 10 N pz Vector 85 Occ=0.000000D+00 E= 3.226763D-01 MO Center= 2.4D-01, -1.6D-01, -3.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 23.142928 6 C s 95 -17.535348 4 C s 231 -12.843226 9 C px 41 -11.694044 2 N s 97 -9.631688 4 C py 257 -8.635738 10 N s 96 -6.808444 4 C px 150 -5.455306 6 C px 340 -4.138742 13 C py 338 3.989177 13 C s Vector 86 Occ=0.000000D+00 E= 3.281135D-01 MO Center= 2.4D-01, -8.6D-01, 5.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 12.403638 2 N s 97 12.378643 4 C py 232 9.155676 9 C py 257 -7.357829 10 N s 340 -7.370003 13 C py 14 -6.278719 1 O s 43 -5.120161 2 N py 124 -5.058882 5 C py 231 -3.971993 9 C px 177 3.487916 7 C px Vector 87 Occ=0.000000D+00 E= 3.297555D-01 MO Center= -5.1D-02, -3.7D-01, 3.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 17.211702 4 C s 149 -12.464680 6 C s 41 -8.661574 2 N s 257 -6.923411 10 N s 150 5.988700 6 C px 340 5.981351 13 C py 178 -5.178386 7 C py 231 5.053580 9 C px 232 4.767473 9 C py 392 -4.263746 16 H s Vector 88 Occ=0.000000D+00 E= 3.403558D-01 MO Center= 8.7D-02, 1.9D-01, -2.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -13.334297 10 N s 97 13.259736 4 C py 232 12.633544 9 C py 41 12.471070 2 N s 149 -10.992814 6 C s 95 10.551848 4 C s 311 6.200300 12 O s 233 5.912275 9 C pz 96 4.977077 4 C px 340 -4.908070 13 C py Vector 89 Occ=0.000000D+00 E= 3.492239D-01 MO Center= -2.0D-01, -5.8D-01, -6.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 6.340695 6 C px 231 5.349292 9 C px 124 -4.212845 5 C py 392 -3.444265 16 H s 257 3.417590 10 N s 258 -3.410178 10 N px 177 -3.219855 7 C px 149 -3.166599 6 C s 284 -3.088391 11 O s 96 2.971738 4 C px Vector 90 Occ=0.000000D+00 E= 3.547139D-01 MO Center= -3.2D-01, -7.2D-02, -5.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.705250 10 N s 340 -4.633065 13 C py 95 -3.377174 4 C s 41 -3.157786 2 N s 149 2.909796 6 C s 98 -1.946568 4 C pz 232 -1.591159 9 C py 150 1.561445 6 C px 43 -1.462995 2 N py 124 -1.395934 5 C py Vector 91 Occ=0.000000D+00 E= 3.620886D-01 MO Center= 1.6D-01, 1.1D-01, -4.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 25.781218 4 C s 149 -23.165987 6 C s 150 10.827604 6 C px 340 10.673889 13 C py 97 8.006239 4 C py 96 7.597155 4 C px 231 7.570387 9 C px 42 -7.067637 2 N px 68 -5.924427 3 O s 41 5.680450 2 N s Vector 92 Occ=0.000000D+00 E= 3.655984D-01 MO Center= -4.9D-01, 5.3D-02, -3.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 8.718737 9 C py 41 8.377289 2 N s 149 -7.286947 6 C s 95 7.081566 4 C s 98 6.691559 4 C pz 97 6.103956 4 C py 178 -5.352449 7 C py 259 -4.332849 10 N py 257 -4.153857 10 N s 150 3.153966 6 C px Vector 93 Occ=0.000000D+00 E= 3.728404D-01 MO Center= 7.7D-02, 8.3D-01, 5.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 14.583284 10 N s 232 -6.816846 9 C py 41 5.708349 2 N s 284 -5.541825 11 O s 231 5.280587 9 C px 178 4.635722 7 C py 179 3.851473 7 C pz 258 -3.525480 10 N px 233 -3.468075 9 C pz 230 -3.093690 9 C s Vector 94 Occ=0.000000D+00 E= 3.799584D-01 MO Center= 1.1D-01, 2.3D-01, -1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 26.301205 6 C s 95 -22.560975 4 C s 177 -12.559152 7 C px 340 -10.806046 13 C py 178 7.895420 7 C py 257 -7.443452 10 N s 123 -6.254353 5 C px 258 -4.911822 10 N px 311 4.621631 12 O s 231 -4.385764 9 C px Vector 95 Occ=0.000000D+00 E= 3.844506D-01 MO Center= 2.5D-01, 8.4D-01, 2.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 11.042766 4 C s 149 -10.457052 6 C s 340 5.840468 13 C py 177 4.587100 7 C px 41 -3.649209 2 N s 311 -3.175773 12 O s 150 3.069094 6 C px 260 2.766102 10 N pz 172 2.202484 7 C s 231 2.113517 9 C px Vector 96 Occ=0.000000D+00 E= 3.900409D-01 MO Center= 1.8D-01, 6.8D-01, 1.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.985883 4 C s 340 8.671189 13 C py 149 -6.736518 6 C s 177 5.594086 7 C px 232 -4.606486 9 C py 341 -3.773876 13 C pz 150 3.379017 6 C px 233 3.139844 9 C pz 339 2.875873 13 C px 392 -2.752019 16 H s Vector 97 Occ=0.000000D+00 E= 3.934988D-01 MO Center= 4.3D-01, -4.8D-02, 3.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.100937 4 C s 149 -6.635133 6 C s 340 5.957107 13 C py 41 4.078929 2 N s 124 4.023717 5 C py 178 -3.933071 7 C py 179 -3.226591 7 C pz 382 3.147956 15 H s 258 3.032747 10 N px 150 2.870058 6 C px Vector 98 Occ=0.000000D+00 E= 3.985255D-01 MO Center= 5.6D-01, -5.4D-01, 3.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.833708 6 C s 124 6.012667 5 C py 150 5.465888 6 C px 382 5.322097 15 H s 123 -5.020378 5 C px 392 -4.260703 16 H s 177 -3.919616 7 C px 95 -3.829566 4 C s 179 3.111120 7 C pz 381 2.875903 15 H s Vector 99 Occ=0.000000D+00 E= 4.046515D-01 MO Center= 2.6D-01, 1.9D-01, 3.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -15.416379 6 C s 95 14.219268 4 C s 257 10.774102 10 N s 177 7.023141 7 C px 97 6.764615 4 C py 98 5.183117 4 C pz 150 5.172311 6 C px 231 4.811206 9 C px 233 4.763226 9 C pz 43 -3.568683 2 N py Vector 100 Occ=0.000000D+00 E= 4.101205D-01 MO Center= 1.4D-01, -3.7D-01, 8.7D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.754632 4 C s 340 12.577994 13 C py 149 -11.843633 6 C s 124 7.029033 5 C py 177 6.949237 7 C px 151 -6.812268 6 C py 41 -6.185758 2 N s 232 -5.679229 9 C py 150 4.958714 6 C px 97 -4.676866 4 C py Vector 101 Occ=0.000000D+00 E= 4.147721D-01 MO Center= 3.0D-02, 6.9D-01, 1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.895711 6 C s 95 -7.033110 4 C s 339 5.960279 13 C px 150 4.375292 6 C px 260 3.587283 10 N pz 412 3.365311 18 H s 311 -3.201031 12 O s 340 -3.199782 13 C py 392 -3.153076 16 H s 177 -2.749689 7 C px Vector 102 Occ=0.000000D+00 E= 4.184770D-01 MO Center= 5.3D-02, -8.2D-01, -1.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 11.358605 6 C px 231 11.124729 9 C px 149 -9.603412 6 C s 95 8.088835 4 C s 392 -6.655436 16 H s 257 6.501580 10 N s 124 5.505106 5 C py 338 -5.505660 13 C s 382 4.506687 15 H s 96 4.289671 4 C px Vector 103 Occ=0.000000D+00 E= 4.264867D-01 MO Center= -5.5D-02, -2.3D-02, 1.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 55.422039 4 C s 149 -50.896412 6 C s 178 -19.436707 7 C py 232 19.021250 9 C py 41 -17.935751 2 N s 177 14.205862 7 C px 231 13.216643 9 C px 230 9.185545 9 C s 97 8.690722 4 C py 341 7.342822 13 C pz Vector 104 Occ=0.000000D+00 E= 4.320341D-01 MO Center= -8.3D-02, -5.0D-01, -3.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 11.249240 2 N px 123 8.802558 5 C px 68 7.970853 3 O s 96 -7.728947 4 C px 149 -7.488245 6 C s 43 -7.155210 2 N py 95 6.849554 4 C s 14 -6.751384 1 O s 178 -6.457818 7 C py 232 6.157645 9 C py Vector 105 Occ=0.000000D+00 E= 4.336365D-01 MO Center= -1.8D-01, 1.0D+00, 3.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 31.940809 4 C s 149 -30.591996 6 C s 231 15.865960 9 C px 178 -10.437625 7 C py 258 -10.326089 10 N px 233 10.175539 9 C pz 150 9.378070 6 C px 232 8.115242 9 C py 260 -7.803179 10 N pz 311 7.584368 12 O s Vector 106 Occ=0.000000D+00 E= 4.409047D-01 MO Center= 2.0D-01, -7.5D-01, -1.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 34.461262 6 C s 95 -31.305821 4 C s 177 -14.128792 7 C px 123 -11.090331 5 C px 178 10.404801 7 C py 340 -8.215904 13 C py 233 -8.106811 9 C pz 150 7.374404 6 C px 231 -6.851559 9 C px 392 -6.150262 16 H s Vector 107 Occ=0.000000D+00 E= 4.452348D-01 MO Center= 1.1D-02, -5.6D-01, -3.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 7.202471 4 C pz 203 -6.499953 8 O s 177 6.104880 7 C px 44 -5.627926 2 N pz 150 -5.449285 6 C px 149 -4.186991 6 C s 259 -4.173439 10 N py 340 3.964912 13 C py 341 -3.937789 13 C pz 392 3.721905 16 H s Vector 108 Occ=0.000000D+00 E= 4.472987D-01 MO Center= 8.3D-02, -2.9D-01, 8.0D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.676475 4 C s 149 -6.415523 6 C s 177 4.961714 7 C px 232 4.283593 9 C py 124 3.727403 5 C py 382 3.504069 15 H s 179 3.373495 7 C pz 259 -3.282019 10 N py 203 -2.747659 8 O s 341 2.704436 13 C pz Vector 109 Occ=0.000000D+00 E= 4.556330D-01 MO Center= -3.3D-01, 2.7D-01, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.455169 6 C s 95 -9.586518 4 C s 232 -6.767347 9 C py 340 6.794671 13 C py 233 -6.712951 9 C pz 97 -6.498400 4 C py 257 -5.038322 10 N s 178 4.459556 7 C py 231 -4.442778 9 C px 177 -4.091199 7 C px Vector 110 Occ=0.000000D+00 E= 4.582979D-01 MO Center= 2.8D-01, -1.1D-01, 4.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 18.238990 6 C s 95 -14.087195 4 C s 124 -9.571064 5 C py 203 -8.749280 8 O s 233 -7.943444 9 C pz 340 -7.807503 13 C py 177 -6.594335 7 C px 178 6.061315 7 C py 382 -5.547397 15 H s 338 5.076323 13 C s Vector 111 Occ=0.000000D+00 E= 4.676484D-01 MO Center= -4.7D-01, 4.8D-01, -4.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 -8.992573 13 C px 231 8.185376 9 C px 179 -5.820510 7 C pz 43 4.419617 2 N py 177 -4.408398 7 C px 95 4.147556 4 C s 68 -4.126797 3 O s 259 4.114611 10 N py 340 4.098980 13 C py 233 4.016518 9 C pz Vector 112 Occ=0.000000D+00 E= 4.739756D-01 MO Center= -1.2D-01, -2.5D-02, 1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.284702 4 C s 149 -11.070115 6 C s 258 -7.119166 10 N px 150 6.644899 6 C px 42 -6.501101 2 N px 96 6.087221 4 C px 231 6.086517 9 C px 151 -5.522303 6 C py 284 -5.445890 11 O s 123 -5.311069 5 C px Vector 113 Occ=0.000000D+00 E= 4.795889D-01 MO Center= -3.4D-01, 4.2D-01, 3.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.237734 4 C s 232 -9.032023 9 C py 149 -8.075238 6 C s 259 8.051558 10 N py 340 7.377593 13 C py 177 5.518069 7 C px 311 -4.130526 12 O s 338 3.930129 13 C s 43 -3.862116 2 N py 341 3.613553 13 C pz Vector 114 Occ=0.000000D+00 E= 4.844882D-01 MO Center= -7.2D-01, -2.5D-02, -3.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -58.238377 6 C s 95 56.226086 4 C s 231 26.370777 9 C px 340 17.235086 13 C py 178 -16.906269 7 C py 150 11.481905 6 C px 232 10.345586 9 C py 177 9.977609 7 C px 338 -8.612109 13 C s 233 7.812874 9 C pz Vector 115 Occ=0.000000D+00 E= 4.863189D-01 MO Center= 5.4D-01, 1.3D+00, 5.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 178 10.643658 7 C py 95 -9.484344 4 C s 149 7.994120 6 C s 203 -6.949783 8 O s 232 -6.592992 9 C py 123 -4.602161 5 C px 124 4.362343 5 C py 230 -3.949538 9 C s 257 3.680466 10 N s 382 3.203384 15 H s Vector 116 Occ=0.000000D+00 E= 4.951702D-01 MO Center= -1.5D-01, -1.7D-01, -3.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 9.868018 6 C s 95 -7.382583 4 C s 203 6.556992 8 O s 42 -4.486524 2 N px 177 -4.267542 7 C px 124 -4.239235 5 C py 341 -3.904363 13 C pz 340 -3.878394 13 C py 401 -3.829554 17 H s 98 3.636262 4 C pz Vector 117 Occ=0.000000D+00 E= 5.071087D-01 MO Center= -2.6D-01, -4.7D-01, -5.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 8.982864 2 N py 340 6.946778 13 C py 14 6.501036 1 O s 421 -5.290744 19 H s 95 4.853711 4 C s 97 -4.782405 4 C py 260 4.536964 10 N pz 41 -4.319375 2 N s 149 -3.745809 6 C s 232 -3.647570 9 C py Vector 118 Occ=0.000000D+00 E= 5.113574D-01 MO Center= -4.1D-01, -6.0D-01, -6.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 28.539520 4 C s 149 -28.197680 6 C s 177 11.577107 7 C px 232 11.033644 9 C py 97 10.584083 4 C py 43 -7.839927 2 N py 178 -7.448024 7 C py 233 6.557962 9 C pz 14 -5.292739 1 O s 123 5.203454 5 C px Vector 119 Occ=0.000000D+00 E= 5.182262D-01 MO Center= 1.8D-01, 2.0D-02, -4.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 9.281129 13 C py 97 -6.890062 4 C py 203 -6.506606 8 O s 96 -5.779169 4 C px 41 -5.614290 2 N s 68 5.610905 3 O s 42 5.516061 2 N px 124 5.108586 5 C py 177 4.865430 7 C px 232 -4.809618 9 C py Vector 120 Occ=0.000000D+00 E= 5.344570D-01 MO Center= 2.8D-01, 1.3D+00, 6.1D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 27.958433 4 C s 149 -23.495565 6 C s 257 -17.941826 10 N s 232 16.008618 9 C py 178 -11.110704 7 C py 259 -9.115802 10 N py 311 8.566279 12 O s 233 8.315790 9 C pz 150 6.486272 6 C px 41 -6.328559 2 N s Vector 121 Occ=0.000000D+00 E= 5.430005D-01 MO Center= 8.4D-02, 1.9D-02, 1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 19.541981 4 C s 149 -19.101855 6 C s 257 -10.439181 10 N s 340 8.724800 13 C py 41 8.306568 2 N s 284 6.322337 11 O s 178 -6.284169 7 C py 177 6.012196 7 C px 68 -5.661816 3 O s 232 5.607630 9 C py Vector 122 Occ=0.000000D+00 E= 5.463846D-01 MO Center= -1.8D-01, -6.5D-01, -7.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -39.640607 6 C s 95 39.372390 4 C s 231 12.251640 9 C px 178 -12.006368 7 C py 232 11.707177 9 C py 177 11.548768 7 C px 341 8.417731 13 C pz 233 7.615771 9 C pz 365 7.628397 14 O s 123 6.502307 5 C px Vector 123 Occ=0.000000D+00 E= 5.547762D-01 MO Center= -7.2D-01, -3.2D-01, -2.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 21.978026 2 N s 14 -9.331511 1 O s 68 -8.392348 3 O s 257 6.976358 10 N s 95 -6.517253 4 C s 284 -5.970080 11 O s 149 4.682923 6 C s 311 -3.950134 12 O s 96 3.775134 4 C px 341 -3.744460 13 C pz Vector 124 Occ=0.000000D+00 E= 5.582922D-01 MO Center= -1.1D+00, -1.7D-01, -4.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 17.025243 10 N s 41 14.323644 2 N s 232 -10.379429 9 C py 178 7.502907 7 C py 95 -7.409691 4 C s 284 -7.105501 11 O s 97 7.008980 4 C py 339 6.518029 13 C px 68 -5.836552 3 O s 42 -5.014951 2 N px Vector 125 Occ=0.000000D+00 E= 5.731914D-01 MO Center= -3.8D-01, 1.1D+00, -6.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 15.475800 14 O s 149 -13.120804 6 C s 257 11.528959 10 N s 95 10.596879 4 C s 231 8.397767 9 C px 421 -8.226648 19 H s 258 -6.223101 10 N px 284 -6.034926 11 O s 340 -5.371264 13 C py 338 -4.777881 13 C s Vector 126 Occ=0.000000D+00 E= 5.810946D-01 MO Center= -3.8D-01, 3.7D-01, -2.1D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 28.304071 10 N s 41 -17.784559 2 N s 232 -13.144078 9 C py 284 -12.594255 11 O s 311 -10.779638 12 O s 14 10.096027 1 O s 97 -9.395895 4 C py 259 5.557017 10 N py 43 5.118275 2 N py 68 4.387467 3 O s Vector 127 Occ=0.000000D+00 E= 5.996460D-01 MO Center= 3.5D-01, -2.3D-01, 2.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -36.744783 6 C s 95 35.809077 4 C s 41 -16.840859 2 N s 178 -12.461678 7 C py 232 11.617761 9 C py 231 10.969857 9 C px 68 8.630812 3 O s 177 8.138361 7 C px 311 7.803899 12 O s 233 6.220299 9 C pz Vector 128 Occ=0.000000D+00 E= 6.223171D-01 MO Center= 1.1D+00, -2.8D-01, 1.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 12.897679 6 C s 95 -11.323245 4 C s 284 6.462396 11 O s 68 -5.829325 3 O s 232 -5.582294 9 C py 14 5.312932 1 O s 43 4.963055 2 N py 311 -4.861234 12 O s 178 4.727435 7 C py 97 -4.665646 4 C py Vector 129 Occ=0.000000D+00 E= 6.377299D-01 MO Center= 5.1D-01, -2.4D-01, 3.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -12.643527 12 O s 149 -12.181421 6 C s 68 12.077723 3 O s 42 9.811516 2 N px 257 9.560642 10 N s 95 9.360214 4 C s 177 7.965094 7 C px 258 7.603158 10 N px 14 -7.434380 1 O s 123 6.160578 5 C px Vector 130 Occ=0.000000D+00 E= 6.441802D-01 MO Center= 7.2D-01, 8.0D-01, 4.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 15.655079 12 O s 284 -11.931863 11 O s 258 -9.557796 10 N px 260 -8.139520 10 N pz 340 -7.609235 13 C py 97 7.046906 4 C py 41 6.250457 2 N s 259 -5.968554 10 N py 232 5.480204 9 C py 68 -4.337618 3 O s Vector 131 Occ=0.000000D+00 E= 6.483708D-01 MO Center= 5.7D-01, -8.8D-01, 1.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.605182 3 O s 150 9.629500 6 C px 42 7.884416 2 N px 14 -7.017107 1 O s 392 -6.450109 16 H s 43 -6.369472 2 N py 41 -6.088282 2 N s 118 5.568888 5 C s 145 -5.594612 6 C s 95 5.457896 4 C s Vector 132 Occ=0.000000D+00 E= 6.636202D-01 MO Center= 5.7D-01, 2.0D-01, -2.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 6.525224 13 C py 257 5.370532 10 N s 95 5.206083 4 C s 149 -4.991055 6 C s 150 4.818880 6 C px 68 -4.771202 3 O s 42 -4.543961 2 N px 41 4.239452 2 N s 311 -3.845655 12 O s 96 3.245181 4 C px Vector 133 Occ=0.000000D+00 E= 6.753025D-01 MO Center= 5.7D-01, -1.4D-01, 9.2D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 7.656274 11 O s 340 -7.533638 13 C py 257 -6.183388 10 N s 14 -5.807652 1 O s 97 4.998139 4 C py 149 5.004221 6 C s 43 -4.887016 2 N py 68 4.576991 3 O s 232 4.463673 9 C py 42 4.304979 2 N px Vector 134 Occ=0.000000D+00 E= 6.818515D-01 MO Center= 6.6D-02, 4.2D-01, 4.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 26.415422 4 C s 149 -26.320225 6 C s 311 -13.633441 12 O s 284 13.410277 11 O s 340 11.379607 13 C py 68 -11.270786 3 O s 14 10.877288 1 O s 178 -10.337451 7 C py 42 -9.614802 2 N px 258 9.606493 10 N px Vector 135 Occ=0.000000D+00 E= 6.869512D-01 MO Center= 4.4D-01, -1.1D+00, -2.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 16.213964 1 O s 149 14.012490 6 C s 95 -12.652748 4 C s 68 -12.397341 3 O s 42 -10.646856 2 N px 43 9.629383 2 N py 232 -6.447971 9 C py 123 -6.295921 5 C px 178 6.268137 7 C py 97 -5.934148 4 C py Vector 136 Occ=0.000000D+00 E= 6.962270D-01 MO Center= 2.6D-01, -6.0D-01, -1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -17.273327 6 C s 95 16.379257 4 C s 97 8.132549 4 C py 14 -7.957824 1 O s 41 6.033531 2 N s 232 5.773378 9 C py 421 -5.527009 19 H s 178 -5.110772 7 C py 123 4.779484 5 C px 231 4.625302 9 C px Vector 137 Occ=0.000000D+00 E= 7.003229D-01 MO Center= 1.1D+00, -5.3D-01, 1.8D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.273069 2 N s 149 -6.519442 6 C s 95 6.399230 4 C s 232 5.766065 9 C py 97 5.098461 4 C py 257 -4.838860 10 N s 311 4.090256 12 O s 98 3.913104 4 C pz 233 3.295661 9 C pz 96 3.220290 4 C px Vector 138 Occ=0.000000D+00 E= 7.107298D-01 MO Center= 4.1D-01, 5.3D-01, 3.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.318708 6 C s 95 -9.201406 4 C s 41 -8.063659 2 N s 257 -5.134364 10 N s 97 -4.822357 4 C py 177 -4.725594 7 C px 336 -3.933971 13 C py 68 3.401598 3 O s 284 3.324286 11 O s 340 -3.149173 13 C py Vector 139 Occ=0.000000D+00 E= 7.204749D-01 MO Center= 4.2D-01, -5.8D-01, 1.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 -6.958721 13 C py 41 6.598068 2 N s 95 -6.244418 4 C s 14 -5.796919 1 O s 311 4.823770 12 O s 43 -4.748679 2 N py 258 -4.338850 10 N px 97 4.302175 4 C py 177 -3.943537 7 C px 149 3.646018 6 C s Vector 140 Occ=0.000000D+00 E= 7.236129D-01 MO Center= 1.0D+00, 3.4D-01, 4.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 231 6.102176 9 C px 118 -5.354021 5 C s 177 -4.098131 7 C px 258 -3.904742 10 N px 145 3.512679 6 C s 150 3.527190 6 C px 120 -3.042010 5 C py 147 -3.037525 6 C py 257 3.010861 10 N s 96 2.959275 4 C px Vector 141 Occ=0.000000D+00 E= 7.471087D-01 MO Center= 1.9D-01, -1.4D-01, 1.9D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.695439 4 C s 149 -18.664016 6 C s 340 9.242906 13 C py 257 -8.915306 10 N s 177 7.842999 7 C px 284 5.669392 11 O s 178 -5.576734 7 C py 232 4.678390 9 C py 41 -4.372455 2 N s 258 4.125975 10 N px Vector 142 Occ=0.000000D+00 E= 7.529859D-01 MO Center= 1.0D+00, -3.6D-01, 1.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.679404 1 O s 95 5.575842 4 C s 149 -4.789802 6 C s 42 -4.276731 2 N px 172 -4.199988 7 C s 124 4.013739 5 C py 43 3.675777 2 N py 91 3.666526 4 C s 68 -3.576799 3 O s 147 3.518891 6 C py Vector 143 Occ=0.000000D+00 E= 7.594440D-01 MO Center= 1.2D-02, -4.7D-02, -2.0D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.917409 4 C s 149 -12.772250 6 C s 340 9.306588 13 C py 68 -5.756153 3 O s 14 4.928002 1 O s 42 -4.769649 2 N px 177 3.972674 7 C px 231 3.884391 9 C px 150 3.244301 6 C px 339 -3.214340 13 C px Vector 144 Occ=0.000000D+00 E= 7.774671D-01 MO Center= 8.0D-02, -9.0D-02, -2.8D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.899242 4 C s 149 -14.516975 6 C s 284 8.185072 11 O s 177 8.046658 7 C px 41 -7.386220 2 N s 311 -6.678140 12 O s 340 6.624710 13 C py 258 6.145468 10 N px 260 5.270661 10 N pz 150 -4.745515 6 C px Vector 145 Occ=0.000000D+00 E= 7.899851D-01 MO Center= -2.8D-01, -2.2D-01, 1.6D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.073960 6 C s 95 -6.035285 4 C s 411 -5.777115 18 H s 97 4.919151 4 C py 233 -4.776003 9 C pz 41 4.578287 2 N s 177 -4.533446 7 C px 340 -4.301433 13 C py 339 -3.864467 13 C px 232 -3.786432 9 C py Vector 146 Occ=0.000000D+00 E= 7.981762D-01 MO Center= -1.0D-01, 1.8D-01, -1.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.752377 10 N s 233 4.326633 9 C pz 260 -4.043087 10 N pz 149 -3.984786 6 C s 259 -3.729893 10 N py 338 -3.343503 13 C s 228 -3.323418 9 C py 284 -3.339603 11 O s 341 -3.220684 13 C pz 172 -2.844456 7 C s Vector 147 Occ=0.000000D+00 E= 8.052896D-01 MO Center= 5.5D-01, -6.5D-01, 1.7D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.121465 10 N s 41 4.607320 2 N s 227 4.398913 9 C px 232 -3.395095 9 C py 411 -2.884367 18 H s 93 2.799224 4 C py 172 -2.774841 7 C s 341 2.687236 13 C pz 421 -2.664740 19 H s 231 2.608194 9 C px Vector 148 Occ=0.000000D+00 E= 8.106137D-01 MO Center= 9.0D-01, -7.8D-01, -4.5D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.161932 2 N s 97 6.640287 4 C py 124 -5.528985 5 C py 340 -4.896339 13 C py 381 -4.086701 15 H s 14 -3.702065 1 O s 150 -3.700719 6 C px 123 3.679826 5 C px 232 3.310158 9 C py 151 3.247984 6 C py Vector 149 Occ=0.000000D+00 E= 8.273268D-01 MO Center= 6.4D-01, -5.3D-01, 1.4D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.439819 10 N s 124 -5.767713 5 C py 381 -4.784804 15 H s 120 -4.214085 5 C py 365 -3.242464 14 O s 41 3.195389 2 N s 382 -3.162369 15 H s 226 3.092625 9 C s 123 3.035254 5 C px 232 -2.836984 9 C py Vector 150 Occ=0.000000D+00 E= 8.312756D-01 MO Center= -1.5D-01, -6.6D-02, -4.7D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.975399 13 C s 257 2.948460 10 N s 227 2.904724 9 C px 172 -2.277805 7 C s 411 -1.985499 18 H s 150 -1.906739 6 C px 253 1.849801 10 N s 120 -1.713601 5 C py 381 -1.634207 15 H s 260 -1.602140 10 N pz Vector 151 Occ=0.000000D+00 E= 8.451228D-01 MO Center= 8.9D-01, -4.1D-01, -4.1D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 10.103474 6 C px 95 8.863382 4 C s 149 -6.724756 6 C s 146 5.384511 6 C px 392 -5.323868 16 H s 123 -5.261636 5 C px 42 -5.142728 2 N px 145 -5.045099 6 C s 391 -4.777329 16 H s 93 -4.730835 4 C py Vector 152 Occ=0.000000D+00 E= 8.569371D-01 MO Center= 1.7D+00, 4.9D-01, 5.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 9.662955 6 C px 95 8.199249 4 C s 231 8.056111 9 C px 149 -6.553311 6 C s 145 4.729955 6 C s 392 -4.214213 16 H s 391 -4.076258 16 H s 258 -3.487819 10 N px 96 3.263588 4 C px 177 -3.083235 7 C px Vector 153 Occ=0.000000D+00 E= 8.746924D-01 MO Center= 1.2D+00, 7.3D-01, 7.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.469801 10 N s 95 -4.122850 4 C s 150 -3.580200 6 C px 259 -3.000249 10 N py 97 -2.960290 4 C py 124 2.966683 5 C py 149 2.963363 6 C s 258 2.691441 10 N px 228 -2.570658 9 C py 253 2.505983 10 N s Vector 154 Occ=0.000000D+00 E= 8.853880D-01 MO Center= 6.2D-01, 1.1D-01, 4.5D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.824237 6 C s 41 5.366655 2 N s 227 -4.937960 9 C px 365 -4.386055 14 O s 173 -4.347379 7 C px 68 -3.158039 3 O s 95 3.035487 4 C s 229 -2.974491 9 C pz 336 -2.559715 13 C py 97 2.312959 4 C py Vector 155 Occ=0.000000D+00 E= 9.007379D-01 MO Center= 1.4D+00, -7.3D-01, 2.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.108266 6 C s 119 -5.520950 5 C px 147 -5.527727 6 C py 124 -3.995423 5 C py 92 -3.411248 4 C px 284 -3.224626 11 O s 118 -3.107163 5 C s 258 -2.948731 10 N px 336 2.939220 13 C py 174 -2.853777 7 C py Vector 156 Occ=0.000000D+00 E= 9.072077D-01 MO Center= 9.3D-01, -3.4D-01, 6.6D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 12.209633 6 C s 95 -10.717489 4 C s 227 -8.311606 9 C px 118 7.488332 5 C s 257 -6.915812 10 N s 177 -6.635478 7 C px 173 -6.599451 7 C px 147 5.545979 6 C py 91 -5.165752 4 C s 203 5.020110 8 O s Vector 157 Occ=0.000000D+00 E= 9.281507D-01 MO Center= 7.8D-01, 7.3D-01, 4.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.830003 10 N s 226 -7.590499 9 C s 95 -7.231414 4 C s 232 -6.513636 9 C py 149 4.944261 6 C s 311 -4.418996 12 O s 233 -2.961644 9 C pz 97 -2.868002 4 C py 178 2.670886 7 C py 145 2.327891 6 C s Vector 158 Occ=0.000000D+00 E= 9.352687D-01 MO Center= 1.1D+00, -4.3D-01, 7.9D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -16.798695 6 C s 95 16.038248 4 C s 118 10.962879 5 C s 257 7.698116 10 N s 231 7.401854 9 C px 150 7.281231 6 C px 92 -6.524308 4 C px 172 -6.177157 7 C s 226 -5.389751 9 C s 334 -4.714379 13 C s Vector 159 Occ=0.000000D+00 E= 9.474561D-01 MO Center= -7.9D-02, -3.5D-01, -5.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.594562 4 C s 149 -14.254687 6 C s 41 -10.141290 2 N s 118 7.917634 5 C s 92 -7.501234 4 C px 91 5.890537 4 C s 336 5.306928 13 C py 145 -5.252034 6 C s 43 -4.817104 2 N py 178 -4.772088 7 C py Vector 160 Occ=0.000000D+00 E= 9.677676D-01 MO Center= 8.9D-01, 2.4D-01, 4.6D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.073797 4 C s 149 -7.151568 6 C s 91 6.516230 4 C s 172 6.216169 7 C s 41 -5.678451 2 N s 177 5.332189 7 C px 203 -4.933463 8 O s 228 -3.727540 9 C py 226 -3.516411 9 C s 119 2.986030 5 C px Vector 161 Occ=0.000000D+00 E= 9.739712D-01 MO Center= 3.5D-01, -1.2D+00, -2.7D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 9.852468 2 N s 91 -9.035844 4 C s 93 6.954447 4 C py 119 -5.014332 5 C px 334 -4.454136 13 C s 97 4.126235 4 C py 92 -4.037723 4 C px 118 3.772728 5 C s 258 -3.267902 10 N px 145 3.249636 6 C s Vector 162 Occ=0.000000D+00 E= 9.838069D-01 MO Center= 4.1D-01, 5.0D-02, 1.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 12.432026 9 C s 95 8.300960 4 C s 149 -7.058777 6 C s 172 -5.832318 7 C s 173 5.595654 7 C px 91 5.427616 4 C s 232 4.679736 9 C py 257 -4.371848 10 N s 93 4.302426 4 C py 231 4.027390 9 C px Vector 163 Occ=0.000000D+00 E= 9.913843D-01 MO Center= 1.2D+00, 4.1D-02, 2.7D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 173 10.341925 7 C px 95 -9.059915 4 C s 149 7.570220 6 C s 91 -7.347209 4 C s 147 -7.316334 6 C py 203 -6.865102 8 O s 172 6.106810 7 C s 119 -6.004995 5 C px 93 5.815464 4 C py 145 -5.718749 6 C s Vector 164 Occ=0.000000D+00 E= 1.005889D+00 MO Center= 5.3D-02, 7.4D-01, 2.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.002786 6 C s 228 -7.778844 9 C py 118 -6.720616 5 C s 174 6.425024 7 C py 334 -4.942985 13 C s 95 -4.565551 4 C s 149 4.414980 6 C s 92 3.941496 4 C px 229 -3.406580 9 C pz 203 -3.337205 8 O s Vector 165 Occ=0.000000D+00 E= 1.013423D+00 MO Center= 1.1D-01, -2.0D-01, -2.8D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.502588 13 C s 118 -5.396941 5 C s 257 -4.781689 10 N s 92 4.682347 4 C px 232 4.323884 9 C py 93 -3.607046 4 C py 336 -3.292536 13 C py 340 -3.207159 13 C py 41 -3.110318 2 N s 339 -3.091459 13 C px Vector 166 Occ=0.000000D+00 E= 1.018970D+00 MO Center= -2.0D-01, -9.5D-01, -3.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -18.429223 6 C s 95 18.231739 4 C s 177 5.956725 7 C px 41 -5.821027 2 N s 178 -5.202944 7 C py 231 5.134025 9 C px 91 4.991292 4 C s 93 -4.288825 4 C py 118 3.724404 5 C s 123 3.702128 5 C px Vector 167 Occ=0.000000D+00 E= 1.027487D+00 MO Center= -6.7D-01, -7.4D-02, 9.3D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -16.148697 6 C s 95 15.320250 4 C s 231 6.307678 9 C px 232 5.276323 9 C py 178 -4.407993 7 C py 177 4.231959 7 C px 97 3.409771 4 C py 98 3.309865 4 C pz 150 3.107607 6 C px 259 -3.051901 10 N py Vector 168 Occ=0.000000D+00 E= 1.030051D+00 MO Center= 9.5D-02, 9.1D-01, 9.7D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 13.925563 6 C s 95 -11.367145 4 C s 257 -7.953509 10 N s 177 -6.661841 7 C px 174 -5.328752 7 C py 203 5.332735 8 O s 340 -4.742107 13 C py 226 4.634715 9 C s 231 -3.737262 9 C px 233 -3.595143 9 C pz Vector 169 Occ=0.000000D+00 E= 1.054751D+00 MO Center= 1.5D-01, 5.9D-01, 6.5D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.489404 7 C s 203 -7.135848 8 O s 174 5.975348 7 C py 227 -4.371933 9 C px 95 3.986980 4 C s 229 -2.849436 9 C pz 175 2.481989 7 C pz 149 -2.434792 6 C s 228 -2.353184 9 C py 145 2.127267 6 C s Vector 170 Occ=0.000000D+00 E= 1.069729D+00 MO Center= -2.3D-01, -9.9D-01, -1.8D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.066323 2 N s 226 7.300192 9 C s 172 -5.861701 7 C s 95 -5.218470 4 C s 149 4.951981 6 C s 68 -4.235566 3 O s 173 3.351291 7 C px 340 3.269640 13 C py 145 2.889779 6 C s 284 2.782982 11 O s Vector 171 Occ=0.000000D+00 E= 1.090874D+00 MO Center= 2.6D-01, 9.5D-01, 3.8D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.572945 10 N s 226 6.024937 9 C s 95 -4.482079 4 C s 334 -4.005912 13 C s 149 3.640407 6 C s 365 -3.603456 14 O s 311 -3.091804 12 O s 145 2.878888 6 C s 228 -2.819238 9 C py 337 -2.687149 13 C pz Vector 172 Occ=0.000000D+00 E= 1.095869D+00 MO Center= 4.9D-01, -5.0D-01, -2.6D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.954726 4 C s 149 -11.135115 6 C s 91 -8.483548 4 C s 334 7.773956 13 C s 41 -7.434918 2 N s 178 -5.262748 7 C py 231 4.037423 9 C px 93 -3.962883 4 C py 120 3.934095 5 C py 232 3.947174 9 C py Vector 173 Occ=0.000000D+00 E= 1.115110D+00 MO Center= 5.6D-01, 6.9D-01, 3.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.376082 6 C s 118 -8.070430 5 C s 174 6.392416 7 C py 257 6.390128 10 N s 91 5.873104 4 C s 173 -5.780778 7 C px 227 -4.376095 9 C px 334 -4.238493 13 C s 284 -4.186838 11 O s 340 -4.028200 13 C py Vector 174 Occ=0.000000D+00 E= 1.127414D+00 MO Center= 4.1D-01, -1.7D-01, 2.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 8.089534 5 C s 95 7.389644 4 C s 149 -7.302648 6 C s 91 -5.898511 4 C s 119 -3.790278 5 C px 92 -3.771023 4 C px 41 -3.327982 2 N s 145 -3.266237 6 C s 340 3.218517 13 C py 177 2.791006 7 C px Vector 175 Occ=0.000000D+00 E= 1.139079D+00 MO Center= 7.8D-01, -2.5D-01, 6.2D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 13.432888 6 C s 172 -12.799964 7 C s 226 10.089909 9 C s 118 -9.069357 5 C s 91 8.926383 4 C s 146 -7.969954 6 C px 95 7.627201 4 C s 174 7.003087 7 C py 149 -6.923851 6 C s 334 -6.751563 13 C s Vector 176 Occ=0.000000D+00 E= 1.156441D+00 MO Center= 2.8D-01, 6.3D-01, 1.2D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.938128 4 C s 149 -14.898478 6 C s 172 -11.261242 7 C s 226 9.551671 9 C s 118 -6.165421 5 C s 91 6.014833 4 C s 178 -6.032567 7 C py 173 5.259142 7 C px 231 5.050905 9 C px 340 4.948236 13 C py Vector 177 Occ=0.000000D+00 E= 1.160853D+00 MO Center= -7.6D-02, -4.5D-02, -5.1D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 9.475941 13 C s 227 7.248450 9 C px 172 -6.400971 7 C s 173 4.289241 7 C px 174 -4.183756 7 C py 118 3.857410 5 C s 229 3.741289 9 C pz 145 -3.595703 6 C s 336 3.054121 13 C py 91 -2.996834 4 C s Vector 178 Occ=0.000000D+00 E= 1.191582D+00 MO Center= -2.7D-01, 3.8D-01, -4.6D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 13.309514 9 C s 172 -10.485025 7 C s 334 -5.319941 13 C s 173 4.798802 7 C px 91 4.737917 4 C s 95 -4.671054 4 C s 227 4.460780 9 C px 335 -4.462533 13 C px 149 3.296080 6 C s 118 -3.192256 5 C s Vector 179 Occ=0.000000D+00 E= 1.203947D+00 MO Center= 1.2D-02, -3.1D-01, -9.5D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 6.199424 6 C s 172 -4.039824 7 C s 311 -3.587208 12 O s 91 3.201745 4 C s 149 -3.054976 6 C s 95 3.024142 4 C s 257 2.945582 10 N s 334 -2.941756 13 C s 226 2.907677 9 C s 336 2.826718 13 C py Vector 180 Occ=0.000000D+00 E= 1.214744D+00 MO Center= -1.0D-01, 8.1D-02, -1.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -11.129860 6 C s 118 11.056243 5 C s 120 4.354044 5 C py 92 -3.980702 4 C px 146 3.973744 6 C px 336 3.617377 13 C py 174 -3.195079 7 C py 41 -3.024266 2 N s 253 3.013956 10 N s 227 2.563488 9 C px Vector 181 Occ=0.000000D+00 E= 1.224162D+00 MO Center= -8.1D-02, -5.7D-01, -9.5D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.255012 4 C s 149 -12.952570 6 C s 118 10.855220 5 C s 91 -9.977343 4 C s 145 -8.168287 6 C s 41 -6.542463 2 N s 120 5.034230 5 C py 231 4.750802 9 C px 178 -4.690915 7 C py 226 4.059825 9 C s Vector 182 Occ=0.000000D+00 E= 1.225705D+00 MO Center= -4.9D-01, -5.8D-01, -9.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -10.292789 6 C s 95 9.869847 4 C s 37 -5.395437 2 N s 145 -4.918284 6 C s 177 4.823232 7 C px 118 4.100731 5 C s 340 3.972542 13 C py 14 3.362326 1 O s 124 3.093271 5 C py 41 -3.065260 2 N s Vector 183 Occ=0.000000D+00 E= 1.235928D+00 MO Center= -2.5D-01, 1.4D-01, 1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.701596 4 C s 172 -5.553883 7 C s 149 -5.434990 6 C s 334 4.687190 13 C s 226 3.249669 9 C s 340 3.187322 13 C py 145 3.041452 6 C s 118 -2.978263 5 C s 311 -2.992332 12 O s 365 -2.401392 14 O s Vector 184 Occ=0.000000D+00 E= 1.242245D+00 MO Center= 4.1D-01, 6.3D-01, 5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.960213 4 C s 311 3.466445 12 O s 334 -3.170555 13 C s 95 2.826800 4 C s 149 -2.796932 6 C s 14 2.623572 1 O s 203 -2.595253 8 O s 93 2.578500 4 C py 227 2.534222 9 C px 118 -2.513354 5 C s Vector 185 Occ=0.000000D+00 E= 1.252684D+00 MO Center= 7.3D-01, 8.9D-01, 4.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -14.745898 6 C s 95 14.297811 4 C s 172 -9.152373 7 C s 178 -8.380838 7 C py 232 7.837502 9 C py 257 -4.572366 10 N s 231 4.355896 9 C px 203 4.161482 8 O s 365 4.171397 14 O s 145 3.616320 6 C s Vector 186 Occ=0.000000D+00 E= 1.255094D+00 MO Center= -4.4D-01, -1.2D+00, -3.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.402741 6 C s 118 -9.069571 5 C s 91 8.632483 4 C s 149 -7.335056 6 C s 95 6.274601 4 C s 334 -5.976690 13 C s 37 -4.180556 2 N s 172 -3.784867 7 C s 146 -3.586364 6 C px 231 3.468828 9 C px Vector 187 Occ=0.000000D+00 E= 1.256094D+00 MO Center= -2.7D-01, -1.0D+00, -3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -9.853824 5 C s 91 9.304683 4 C s 145 7.586603 6 C s 172 -3.785621 7 C s 340 3.611481 13 C py 146 -3.444055 6 C px 334 -3.313790 13 C s 92 3.237020 4 C px 120 -3.242011 5 C py 95 3.132798 4 C s Vector 188 Occ=0.000000D+00 E= 1.264915D+00 MO Center= -2.3D-01, -4.8D-01, -3.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 5.823949 9 C s 173 5.117332 7 C px 149 -4.632639 6 C s 227 4.492415 9 C px 95 4.052144 4 C s 177 3.876394 7 C px 92 -3.604695 4 C px 203 -3.370148 8 O s 257 3.334940 10 N s 172 -3.056196 7 C s Vector 189 Occ=0.000000D+00 E= 1.277304D+00 MO Center= 4.4D-01, 2.0D-01, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.889214 6 C s 149 -5.702689 6 C s 118 -5.335829 5 C s 95 5.300743 4 C s 119 -5.033695 5 C px 203 -4.386944 8 O s 174 4.340192 7 C py 68 4.306272 3 O s 120 -4.198887 5 C py 14 -4.098542 1 O s Vector 190 Occ=0.000000D+00 E= 1.279835D+00 MO Center= 8.8D-01, 6.3D-01, 4.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -15.331738 6 C s 95 14.370489 4 C s 231 6.587742 9 C px 14 4.767801 1 O s 178 -4.740158 7 C py 233 4.731162 9 C pz 179 -4.166252 7 C pz 145 -4.067641 6 C s 340 4.012008 13 C py 365 3.878260 14 O s Vector 191 Occ=0.000000D+00 E= 1.287174D+00 MO Center= -1.9D-01, 5.1D-02, 1.2D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.029134 4 C s 149 -15.049716 6 C s 145 8.668062 6 C s 340 6.095754 13 C py 178 -5.321400 7 C py 284 5.078022 11 O s 257 -4.867458 10 N s 91 -4.834467 4 C s 68 3.902483 3 O s 120 -3.897459 5 C py Vector 192 Occ=0.000000D+00 E= 1.305877D+00 MO Center= -5.0D-01, 1.2D-01, -1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -13.146185 6 C s 95 12.782492 4 C s 226 -7.450305 9 C s 172 6.930058 7 C s 173 -5.569688 7 C px 284 -4.951209 11 O s 231 4.811112 9 C px 227 -4.651271 9 C px 340 4.573272 13 C py 93 4.081825 4 C py Vector 193 Occ=0.000000D+00 E= 1.312592D+00 MO Center= -5.3D-01, 8.6D-02, 6.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -10.201313 6 C s 118 9.501666 5 C s 172 8.855370 7 C s 95 6.870484 4 C s 257 -6.131893 10 N s 149 -5.901015 6 C s 146 5.022708 6 C px 120 4.966768 5 C py 91 -4.717310 4 C s 232 4.016560 9 C py Vector 194 Occ=0.000000D+00 E= 1.313539D+00 MO Center= -3.1D-01, -7.2D-01, -3.2D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.896152 4 C s 149 -8.730687 6 C s 226 -7.520740 9 C s 172 7.124382 7 C s 118 6.714149 5 C s 173 -5.617859 7 C px 227 -5.353035 9 C px 68 -5.311654 3 O s 91 -4.884284 4 C s 253 3.911525 10 N s Vector 195 Occ=0.000000D+00 E= 1.327984D+00 MO Center= 7.0D-02, 6.2D-01, -4.0D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 8.078608 11 O s 311 -8.011742 12 O s 334 -7.750499 13 C s 365 6.759139 14 O s 149 -6.033687 6 C s 95 5.633891 4 C s 258 5.206575 10 N px 172 4.880590 7 C s 254 4.141138 10 N px 256 3.993604 10 N pz Vector 196 Occ=0.000000D+00 E= 1.329544D+00 MO Center= -1.9D-01, 6.9D-02, -8.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -17.820631 6 C s 95 17.674319 4 C s 311 6.954040 12 O s 257 -6.288854 10 N s 178 -5.712931 7 C py 232 5.272820 9 C py 227 4.609298 9 C px 177 4.416578 7 C px 340 4.104206 13 C py 97 3.975964 4 C py Vector 197 Occ=0.000000D+00 E= 1.337195D+00 MO Center= -2.9D-01, -3.0D-01, -1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -8.430272 5 C s 14 8.107919 1 O s 68 -7.461198 3 O s 149 7.139148 6 C s 311 -7.021593 12 O s 92 6.376298 4 C px 226 -6.224006 9 C s 42 -6.157166 2 N px 172 5.918927 7 C s 95 -5.821482 4 C s Vector 198 Occ=0.000000D+00 E= 1.347758D+00 MO Center= 1.1D-01, 2.4D-01, 3.1D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.384125 13 C s 172 6.106268 7 C s 228 5.104778 9 C py 118 -4.586818 5 C s 174 -4.554278 7 C py 41 4.366020 2 N s 92 4.148593 4 C px 145 -3.864776 6 C s 253 -3.838308 10 N s 97 3.684989 4 C py Vector 199 Occ=0.000000D+00 E= 1.359863D+00 MO Center= -8.1D-01, -1.4D-01, -2.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.861878 4 C s 149 -13.184722 6 C s 232 6.267769 9 C py 14 6.126866 1 O s 178 -5.696496 7 C py 118 -5.418216 5 C s 257 -5.418233 10 N s 340 4.594889 13 C py 41 -4.421729 2 N s 43 4.245505 2 N py Vector 200 Occ=0.000000D+00 E= 1.365579D+00 MO Center= 3.5D-01, -5.4D-01, -8.5D-03, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 14.860636 7 C s 227 -9.172900 9 C px 226 -6.484186 9 C s 145 -6.375179 6 C s 334 -6.308764 13 C s 173 -5.423944 7 C px 95 -5.314580 4 C s 149 4.697766 6 C s 254 3.690875 10 N px 14 -3.620827 1 O s Vector 201 Occ=0.000000D+00 E= 1.386038D+00 MO Center= 3.8D-01, 1.2D-01, 8.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 11.734670 5 C s 145 -9.308060 6 C s 172 7.871349 7 C s 226 -5.446881 9 C s 92 -5.348887 4 C px 14 -4.445685 1 O s 120 4.384386 5 C py 146 4.130120 6 C px 311 -3.684584 12 O s 68 3.431610 3 O s Vector 202 Occ=0.000000D+00 E= 1.395530D+00 MO Center= -6.6D-01, 6.3D-02, -4.0D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 7.620291 9 C px 172 -5.947918 7 C s 149 -5.858682 6 C s 68 -5.602774 3 O s 95 5.209516 4 C s 41 5.160898 2 N s 340 4.956918 13 C py 42 -4.763687 2 N px 253 4.733373 10 N s 284 -4.487473 11 O s Vector 203 Occ=0.000000D+00 E= 1.398637D+00 MO Center= -8.3D-02, -5.5D-01, -1.6D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 14.443159 6 C s 118 -9.789923 5 C s 37 8.441269 2 N s 172 -7.450916 7 C s 93 6.807022 4 C py 120 -6.643170 5 C py 41 5.930688 2 N s 146 -5.451364 6 C px 334 -5.229802 13 C s 91 4.724827 4 C s Vector 204 Occ=0.000000D+00 E= 1.411434D+00 MO Center= 6.4D-01, -1.3D-01, -6.7D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.817961 4 C s 334 -5.647146 13 C s 118 4.895812 5 C s 145 -4.893796 6 C s 93 4.389635 4 C py 147 4.247935 6 C py 284 3.214695 11 O s 119 3.185219 5 C px 172 -3.173582 7 C s 38 3.069207 2 N px Vector 205 Occ=0.000000D+00 E= 1.417200D+00 MO Center= 3.6D-03, 8.2D-02, 9.9D-03, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 4.498903 10 N s 334 -4.505234 13 C s 340 -4.063472 13 C py 365 4.020168 14 O s 41 -3.676512 2 N s 145 -2.890472 6 C s 172 2.853080 7 C s 68 2.784431 3 O s 311 -2.749076 12 O s 254 2.652294 10 N px Vector 206 Occ=0.000000D+00 E= 1.437068D+00 MO Center= 2.6D-01, -9.7D-02, 5.8D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 11.387091 13 C s 226 -7.837613 9 C s 14 6.039252 1 O s 93 -5.217877 4 C py 68 -4.818185 3 O s 42 -4.633518 2 N px 43 3.666916 2 N py 91 -3.590484 4 C s 173 -3.504843 7 C px 335 3.455162 13 C px Vector 207 Occ=0.000000D+00 E= 1.446200D+00 MO Center= 1.4D-01, 1.2D+00, 4.5D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 -6.896178 9 C py 91 6.504446 4 C s 334 -6.307044 13 C s 14 5.769871 1 O s 311 -5.699448 12 O s 119 5.544393 5 C px 147 5.307084 6 C py 253 5.229812 10 N s 340 5.205924 13 C py 174 4.906501 7 C py Vector 208 Occ=0.000000D+00 E= 1.464583D+00 MO Center= 6.2D-02, -7.5D-01, -3.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 10.178159 5 C s 92 -4.956937 4 C px 226 -4.862007 9 C s 42 3.859103 2 N px 41 -3.392354 2 N s 68 3.314572 3 O s 120 3.289813 5 C py 257 3.145880 10 N s 147 3.064897 6 C py 91 -2.924006 4 C s Vector 209 Occ=0.000000D+00 E= 1.479970D+00 MO Center= 3.3D-01, -4.1D-01, 3.3D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 10.745766 4 C s 172 -7.991814 7 C s 68 7.262967 3 O s 147 6.538354 6 C py 119 5.691717 5 C px 145 5.572222 6 C s 42 5.193956 2 N px 174 4.774056 7 C py 334 -4.567560 13 C s 284 -4.154388 11 O s Vector 210 Occ=0.000000D+00 E= 1.489423D+00 MO Center= 8.7D-01, -1.2D-01, 2.3D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 13.445635 4 C px 119 13.512566 5 C px 147 11.461046 6 C py 91 11.144772 4 C s 95 10.192321 4 C s 118 -9.134746 5 C s 172 -9.003674 7 C s 149 -8.769725 6 C s 173 -7.722772 7 C px 336 -7.343651 13 C py Vector 211 Occ=0.000000D+00 E= 1.501420D+00 MO Center= 3.7D-01, -4.8D-01, -1.2D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -8.317231 13 C s 145 7.856568 6 C s 149 -6.763945 6 C s 95 6.565192 4 C s 337 -4.021526 13 C pz 227 -3.552298 9 C px 232 3.214099 9 C py 174 3.179275 7 C py 228 -3.048666 9 C py 146 -2.997450 6 C px Vector 212 Occ=0.000000D+00 E= 1.506353D+00 MO Center= 4.3D-01, -7.7D-01, -3.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 18.881711 13 C s 93 -10.510424 4 C py 91 -8.740632 4 C s 95 8.716881 4 C s 149 -8.552575 6 C s 92 6.320311 4 C px 145 -5.802370 6 C s 120 5.505906 5 C py 336 -4.456402 13 C py 172 -4.383802 7 C s Vector 213 Occ=0.000000D+00 E= 1.520590D+00 MO Center= 1.1D-01, -1.5D-01, 1.5D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 15.088065 9 C s 173 10.877392 7 C px 118 -10.134660 5 C s 172 -9.573307 7 C s 227 7.740584 9 C px 95 6.911134 4 C s 147 -5.642646 6 C py 334 5.623432 13 C s 149 -5.204895 6 C s 92 5.126864 4 C px Vector 214 Occ=0.000000D+00 E= 1.525827D+00 MO Center= 4.7D-02, -1.6D-01, -5.5D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.851407 9 C s 41 7.540018 2 N s 284 6.508210 11 O s 334 -6.526692 13 C s 68 -6.126844 3 O s 336 -5.450858 13 C py 91 -5.119830 4 C s 337 -4.740652 13 C pz 257 -4.302403 10 N s 227 -3.852439 9 C px Vector 215 Occ=0.000000D+00 E= 1.542631D+00 MO Center= 2.3D-01, -1.8D-01, -8.3D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.261284 7 C s 118 6.072144 5 C s 91 -5.961614 4 C s 227 -5.531884 9 C px 334 -5.394611 13 C s 119 -4.704805 5 C px 149 -4.624262 6 C s 95 4.456652 4 C s 150 3.276123 6 C px 92 -3.184319 4 C px Vector 216 Occ=0.000000D+00 E= 1.547930D+00 MO Center= 1.0D-01, 1.4D-01, -4.0D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -10.050250 6 C s 95 9.291703 4 C s 145 8.227192 6 C s 91 6.023874 4 C s 172 -5.628596 7 C s 334 -5.087143 13 C s 118 -4.552139 5 C s 231 3.944887 9 C px 146 -3.605516 6 C px 174 3.560879 7 C py Vector 217 Occ=0.000000D+00 E= 1.553501D+00 MO Center= 2.6D-01, -1.3D-01, 1.6D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 12.682417 13 C s 226 -10.020265 9 C s 93 -7.042655 4 C py 147 5.295216 6 C py 95 5.260731 4 C s 337 5.242292 13 C pz 149 -5.143669 6 C s 335 5.030102 13 C px 173 -4.573593 7 C px 119 4.469352 5 C px Vector 218 Occ=0.000000D+00 E= 1.573137D+00 MO Center= 2.1D-02, -2.6D-01, -9.3D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.046391 9 C s 172 -8.355971 7 C s 118 -8.167562 5 C s 173 7.159622 7 C px 227 6.508583 9 C px 149 6.133157 6 C s 95 -6.094414 4 C s 257 4.095963 10 N s 147 -3.065315 6 C py 92 3.002724 4 C px Vector 219 Occ=0.000000D+00 E= 1.593025D+00 MO Center= 9.1D-01, 1.8D-03, 3.2D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.944247 4 C s 118 -7.836215 5 C s 150 -5.073753 6 C px 172 -4.905091 7 C s 227 4.916679 9 C px 119 4.642533 5 C px 95 -4.157541 4 C s 336 4.047710 13 C py 334 3.958202 13 C s 68 3.686805 3 O s Vector 220 Occ=0.000000D+00 E= 1.608480D+00 MO Center= -3.3D-01, 9.6D-01, -1.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.894965 13 C s 145 -7.194429 6 C s 91 -5.703155 4 C s 284 -5.627830 11 O s 227 5.538550 9 C px 173 4.677714 7 C px 257 4.472532 10 N s 118 4.429921 5 C s 149 -3.729126 6 C s 174 -3.703510 7 C py Vector 221 Occ=0.000000D+00 E= 1.615784D+00 MO Center= 8.8D-01, 5.6D-01, 4.6D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 11.934564 4 C s 172 -7.949061 7 C s 227 7.191201 9 C px 336 6.867814 13 C py 95 5.232460 4 C s 41 -4.783565 2 N s 149 -4.602024 6 C s 118 -4.114891 5 C s 401 -4.020440 17 H s 37 -3.172326 2 N s Vector 222 Occ=0.000000D+00 E= 1.631721D+00 MO Center= 1.3D-01, -2.9D-01, 6.2D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -7.788663 9 C s 172 7.591754 7 C s 334 6.977000 13 C s 118 4.106905 5 C s 411 -3.876673 18 H s 149 3.612338 6 C s 146 3.443480 6 C px 145 -3.147131 6 C s 173 -2.783472 7 C px 391 -2.758515 16 H s Vector 223 Occ=0.000000D+00 E= 1.649386D+00 MO Center= 2.3D-01, -2.0D-01, -1.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.806002 6 C s 284 4.297090 11 O s 68 4.020741 3 O s 334 -3.701542 13 C s 258 3.579863 10 N px 150 -3.468042 6 C px 257 -3.252882 10 N s 42 3.208405 2 N px 177 3.127323 7 C px 172 -3.065468 7 C s Vector 224 Occ=0.000000D+00 E= 1.679848D+00 MO Center= 2.2D-01, -5.4D-01, -2.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.720736 6 C s 95 -5.264286 4 C s 91 -4.020430 4 C s 365 -3.555678 14 O s 177 -3.322944 7 C px 226 2.727838 9 C s 150 2.666586 6 C px 336 -2.660558 13 C py 391 -2.570063 16 H s 334 2.316094 13 C s Vector 225 Occ=0.000000D+00 E= 1.702588D+00 MO Center= -1.6D-02, 1.6D-01, -1.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.637509 4 C s 361 -3.119102 14 O s 226 2.891989 9 C s 334 -2.324321 13 C s 149 -1.998642 6 C s 232 1.701370 9 C py 124 -1.681264 5 C py 255 1.677433 10 N py 95 1.552690 4 C s 340 -1.478912 13 C py Vector 226 Occ=0.000000D+00 E= 1.714054D+00 MO Center= -1.5D-01, -1.1D+00, -2.6D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.912410 7 C s 226 -4.732536 9 C s 68 -3.368875 3 O s 381 2.759331 15 H s 124 2.723384 5 C py 123 -2.543647 5 C px 118 -2.390196 5 C s 42 -2.266163 2 N px 340 2.156492 13 C py 14 2.104495 1 O s Vector 227 Occ=0.000000D+00 E= 1.729723D+00 MO Center= 4.9D-01, 1.3D+00, 6.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 10.597267 10 N s 91 8.091564 4 C s 172 -6.757377 7 C s 336 5.211985 13 C py 232 -4.983157 9 C py 253 4.938640 10 N s 311 -4.225602 12 O s 334 -4.071015 13 C s 145 3.866986 6 C s 228 -3.703135 9 C py Vector 228 Occ=0.000000D+00 E= 1.740118D+00 MO Center= -5.9D-01, 5.9D-02, -1.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.269911 6 C s 95 -5.184706 4 C s 411 -4.469813 18 H s 91 3.796727 4 C s 145 3.542462 6 C s 335 -3.552775 13 C px 410 -3.452626 18 H s 150 -3.053387 6 C px 231 -2.941027 9 C px 233 -2.815976 9 C pz Vector 229 Occ=0.000000D+00 E= 1.754575D+00 MO Center= 1.5D-01, -3.5D-01, 1.6D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 4.142794 10 N s 68 4.000782 3 O s 149 -3.812011 6 C s 226 -3.829559 9 C s 120 3.104852 5 C py 95 3.086390 4 C s 311 -3.005345 12 O s 41 -2.934845 2 N s 124 2.902373 5 C py 253 2.890548 10 N s Vector 230 Occ=0.000000D+00 E= 1.783810D+00 MO Center= -3.1D-01, 2.6D-01, 4.5D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.665863 4 C s 149 -4.535323 6 C s 257 -3.905482 10 N s 118 3.640863 5 C s 37 -3.417759 2 N s 232 2.415600 9 C py 92 -2.190807 4 C px 311 2.157616 12 O s 178 -1.929495 7 C py 421 -1.898226 19 H s Vector 231 Occ=0.000000D+00 E= 1.795406D+00 MO Center= -2.0D-01, -1.0D+00, -3.1D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.423900 2 N s 93 4.947607 4 C py 334 -4.765400 13 C s 284 4.631299 11 O s 41 3.602614 2 N s 257 -3.362681 10 N s 92 3.033466 4 C px 97 2.738878 4 C py 14 -2.686106 1 O s 335 -2.502755 13 C px Vector 232 Occ=0.000000D+00 E= 1.809192D+00 MO Center= -1.6D-02, 5.0D-01, 3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.268595 13 C s 91 -8.953203 4 C s 257 -8.799304 10 N s 226 -8.717530 9 C s 95 7.820724 4 C s 41 -7.459942 2 N s 311 7.407747 12 O s 149 -6.396475 6 C s 118 5.663205 5 C s 14 5.138567 1 O s Vector 233 Occ=0.000000D+00 E= 1.816072D+00 MO Center= -1.6D-01, -2.4D-01, -1.1D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 11.049188 9 C s 172 -9.148147 7 C s 41 5.428386 2 N s 91 -4.571399 4 C s 257 -4.176215 10 N s 95 -3.634690 4 C s 149 3.505534 6 C s 227 3.507222 9 C px 173 3.488688 7 C px 228 2.957417 9 C py Vector 234 Occ=0.000000D+00 E= 1.830743D+00 MO Center= -6.9D-01, -1.6D+00, -4.6D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 15.792169 2 N s 226 -9.617365 9 C s 14 -7.297045 1 O s 68 -6.012102 3 O s 95 -5.783177 4 C s 97 5.570913 4 C py 334 5.515454 13 C s 149 4.915417 6 C s 145 -4.411611 6 C s 172 4.225434 7 C s Vector 235 Occ=0.000000D+00 E= 1.839515D+00 MO Center= -2.8D-01, 1.3D+00, 4.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 12.142976 4 C s 257 -12.027512 10 N s 118 -7.716609 5 C s 284 7.642659 11 O s 253 6.871912 10 N s 334 -6.812259 13 C s 41 -5.890629 2 N s 232 5.605320 9 C py 145 5.197893 6 C s 174 5.131831 7 C py Vector 236 Occ=0.000000D+00 E= 1.854354D+00 MO Center= 8.4D-01, -1.7D-01, 1.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 18.103628 5 C s 145 -15.551763 6 C s 91 -13.743740 4 C s 172 10.690203 7 C s 37 4.146426 2 N s 226 -3.387375 9 C s 95 -3.297543 4 C s 92 -3.204745 4 C px 199 -3.199279 8 O s 119 -2.959717 5 C px Vector 237 Occ=0.000000D+00 E= 1.864387D+00 MO Center= -3.7D-01, 2.0D-01, 1.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -8.748526 10 N s 91 8.119889 4 C s 118 -6.802554 5 C s 226 6.824349 9 C s 14 -5.146159 1 O s 227 -5.146370 9 C px 253 -4.386386 10 N s 232 3.830404 9 C py 255 3.712600 10 N py 145 3.517226 6 C s Vector 238 Occ=0.000000D+00 E= 1.880604D+00 MO Center= -4.3D-02, 6.9D-01, 2.9D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 7.247431 12 O s 284 -5.468360 11 O s 41 4.658936 2 N s 227 -4.637375 9 C px 258 -4.190519 10 N px 173 -4.133980 7 C px 336 -3.866651 13 C py 93 -3.517698 4 C py 257 -3.489426 10 N s 260 -3.281786 10 N pz Vector 239 Occ=0.000000D+00 E= 1.886373D+00 MO Center= -7.8D-02, 1.6D-01, -1.4D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.192425 4 C s 149 -4.658641 6 C s 93 3.685013 4 C py 145 3.672867 6 C s 91 -3.446779 4 C s 172 -3.397522 7 C s 92 -3.259610 4 C px 226 3.237189 9 C s 311 -3.161529 12 O s 336 3.046228 13 C py Vector 240 Occ=0.000000D+00 E= 1.923385D+00 MO Center= -4.8D-01, -1.3D+00, -4.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.031177 1 O s 68 -7.814728 3 O s 42 -5.862533 2 N px 43 4.366937 2 N py 145 -4.382584 6 C s 228 2.954124 9 C py 311 2.851960 12 O s 253 -2.810123 10 N s 64 2.596639 3 O s 284 -2.574132 11 O s Vector 241 Occ=0.000000D+00 E= 1.940038D+00 MO Center= -2.5D-01, -7.1D-01, -8.8D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 12.072744 6 C s 118 -9.158630 5 C s 68 -8.270097 3 O s 14 6.839754 1 O s 334 -6.534768 13 C s 257 6.343734 10 N s 91 6.224597 4 C s 42 -6.143250 2 N px 95 5.708708 4 C s 149 -5.541823 6 C s Vector 242 Occ=0.000000D+00 E= 1.956183D+00 MO Center= 1.6D-01, 1.2D-01, 2.2D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 19.233866 6 C s 118 -17.047053 5 C s 334 -9.520845 13 C s 172 -9.050893 7 C s 311 9.050858 12 O s 93 7.954682 4 C py 41 7.604277 2 N s 284 -7.213682 11 O s 120 -6.876515 5 C py 91 6.477149 4 C s Vector 243 Occ=0.000000D+00 E= 1.973516D+00 MO Center= -3.8D-01, 3.9D-01, 9.7D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.541886 5 C s 172 9.582485 7 C s 145 -9.253409 6 C s 226 -7.218454 9 C s 254 4.503728 10 N px 284 -4.166736 11 O s 92 -4.130561 4 C px 253 3.980301 10 N s 146 3.730247 6 C px 93 -3.527361 4 C py Vector 244 Occ=0.000000D+00 E= 1.995630D+00 MO Center= 4.5D-01, 7.5D-01, 4.6D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.824642 5 C s 149 3.147671 6 C s 255 3.136648 10 N py 227 -3.082082 9 C px 91 -3.028554 4 C s 37 2.882585 2 N s 95 -2.385160 4 C s 380 -2.112225 15 H s 177 -2.058802 7 C px 228 2.009092 9 C py Vector 245 Occ=0.000000D+00 E= 1.997526D+00 MO Center= 7.5D-01, 5.1D-01, 3.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.081832 5 C s 334 -5.379384 13 C s 226 5.232115 9 C s 257 -5.033435 10 N s 336 4.129393 13 C py 93 3.923600 4 C py 92 -3.276581 4 C px 145 -3.282872 6 C s 14 2.885492 1 O s 172 -2.828121 7 C s Vector 246 Occ=0.000000D+00 E= 2.012788D+00 MO Center= -4.9D-01, -3.2D-01, -4.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.611273 13 C s 118 -5.326372 5 C s 228 5.327579 9 C py 226 -5.205372 9 C s 229 3.938301 9 C pz 336 3.592923 13 C py 38 -3.440433 2 N px 365 2.852726 14 O s 14 -2.702143 1 O s 254 -2.678442 10 N px Vector 247 Occ=0.000000D+00 E= 2.029925D+00 MO Center= -1.9D-01, -4.8D-01, -2.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 8.125694 5 C s 334 5.555199 13 C s 226 -4.090636 9 C s 227 3.583687 9 C px 41 3.466651 2 N s 145 -3.179530 6 C s 92 -3.158506 4 C px 14 -3.088949 1 O s 91 -2.877996 4 C s 172 -2.824982 7 C s Vector 248 Occ=0.000000D+00 E= 2.059130D+00 MO Center= -2.9D-01, 1.4D+00, 4.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 -9.128621 9 C px 172 9.047901 7 C s 37 4.727270 2 N s 255 4.679004 10 N py 173 -4.504131 7 C px 334 -4.496214 13 C s 256 3.938602 10 N pz 307 -3.706029 12 O s 253 -3.364690 10 N s 92 3.192911 4 C px Vector 249 Occ=0.000000D+00 E= 2.080976D+00 MO Center= -4.4D-01, -4.1D-01, -6.1D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.457968 6 C s 226 6.873364 9 C s 172 -6.130683 7 C s 91 -4.909365 4 C s 228 -4.732532 9 C py 92 -4.105695 4 C px 334 -3.844310 13 C s 174 3.819414 7 C py 336 -3.307295 13 C py 10 -3.268742 1 O s Vector 250 Occ=0.000000D+00 E= 2.092892D+00 MO Center= -1.9D-01, -8.1D-01, -2.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 12.783974 7 C s 145 -10.307041 6 C s 226 -8.952205 9 C s 336 8.253360 13 C py 93 8.060816 4 C py 92 -7.234635 4 C px 174 -6.576157 7 C py 118 6.465550 5 C s 38 5.862241 2 N px 228 5.397092 9 C py Vector 251 Occ=0.000000D+00 E= 2.116268D+00 MO Center= -1.2D-01, 9.5D-01, 3.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 4.797735 13 C py 226 -4.252872 9 C s 334 -4.134767 13 C s 91 3.647013 4 C s 253 3.448089 10 N s 257 -3.305205 10 N s 93 3.251963 4 C py 254 3.159965 10 N px 307 -2.824540 12 O s 335 -2.498420 13 C px Vector 252 Occ=0.000000D+00 E= 2.144738D+00 MO Center= 3.3D-01, -3.4D-02, -6.0D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.266029 13 C s 95 4.841839 4 C s 149 -4.560537 6 C s 93 -2.875809 4 C py 226 -2.834718 9 C s 118 -2.812745 5 C s 92 2.037246 4 C px 232 1.997268 9 C py 380 1.921564 15 H s 38 -1.837882 2 N px Vector 253 Occ=0.000000D+00 E= 2.162779D+00 MO Center= 1.2D-01, -1.0D+00, -1.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.847656 7 C s 145 -8.073247 6 C s 37 -7.685881 2 N s 118 7.050298 5 C s 227 -5.091061 9 C px 95 -4.168464 4 C s 146 3.831357 6 C px 120 3.780437 5 C py 149 3.667721 6 C s 226 -3.579206 9 C s Vector 254 Occ=0.000000D+00 E= 2.172809D+00 MO Center= 8.9D-02, 7.2D-01, 2.6D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.795686 7 C s 334 -5.111927 13 C s 227 -4.926116 9 C px 91 4.265353 4 C s 226 -3.648620 9 C s 37 -3.617459 2 N s 173 -3.356711 7 C px 149 3.130900 6 C s 95 -3.015090 4 C s 253 2.200629 10 N s Vector 255 Occ=0.000000D+00 E= 2.184943D+00 MO Center= 1.3D-01, -1.1D+00, -5.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 9.032741 4 C px 118 -7.527485 5 C s 39 4.892103 2 N py 37 4.814223 2 N s 119 4.798202 5 C px 336 -4.099511 13 C py 334 4.020780 13 C s 172 -2.755036 7 C s 93 -2.539677 4 C py 95 2.397439 4 C s Vector 256 Occ=0.000000D+00 E= 2.197119D+00 MO Center= -1.3D-02, 1.5D+00, 4.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.155140 9 C s 253 -8.972731 10 N s 334 -8.155435 13 C s 227 -5.109773 9 C px 145 4.372248 6 C s 280 3.235222 11 O s 174 3.214244 7 C py 229 -2.791623 9 C pz 118 -2.740613 5 C s 149 -2.630003 6 C s Vector 257 Occ=0.000000D+00 E= 2.253873D+00 MO Center= -4.7D-01, -5.4D-01, -5.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.572989 4 C s 37 -4.894928 2 N s 336 4.883345 13 C py 172 -3.534715 7 C s 149 3.383487 6 C s 95 -3.262196 4 C s 380 -3.088246 15 H s 390 2.403060 16 H s 131 -2.323464 5 C d -2 227 2.214449 9 C px Vector 258 Occ=0.000000D+00 E= 2.270591D+00 MO Center= -8.3D-01, -1.9D+00, -6.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 4.032688 9 C s 91 -2.681457 4 C s 253 -2.271693 10 N s 149 1.933256 6 C s 334 -1.887072 13 C s 95 -1.713556 4 C s 336 -1.669726 13 C py 118 1.461642 5 C s 37 1.313899 2 N s 280 1.036575 11 O s Vector 259 Occ=0.000000D+00 E= 2.311287D+00 MO Center= -3.9D-02, 4.9D-01, 2.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.025505 4 C s 149 -4.831203 6 C s 95 4.555852 4 C s 334 -4.020473 13 C s 336 3.944450 13 C py 172 -3.818159 7 C s 253 3.793884 10 N s 228 -3.589600 9 C py 145 3.503551 6 C s 174 3.042227 7 C py Vector 260 Occ=0.000000D+00 E= 2.342867D+00 MO Center= -4.7D-01, 1.0D+00, -2.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 1.798163 13 C py 227 -1.660604 9 C px 172 1.618776 7 C s 363 -1.608823 14 O py 365 1.505158 14 O s 340 -1.448517 13 C py 118 1.424788 5 C s 145 -1.408925 6 C s 258 -1.330008 10 N px 226 -1.308143 9 C s Vector 261 Occ=0.000000D+00 E= 2.379459D+00 MO Center= -3.4D-01, 1.1D-01, -4.5D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.281765 7 C s 145 -4.786857 6 C s 149 4.233827 6 C s 95 -3.602826 4 C s 228 3.587281 9 C py 253 -3.487567 10 N s 334 3.356776 13 C s 227 -3.249819 9 C px 118 2.661250 5 C s 174 -2.305888 7 C py Vector 262 Occ=0.000000D+00 E= 2.413801D+00 MO Center= -9.0D-01, -2.1D-01, -2.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.339672 13 C s 361 -2.686729 14 O s 227 -2.102155 9 C px 337 -1.936724 13 C pz 172 1.922617 7 C s 91 -1.858851 4 C s 118 1.828660 5 C s 173 -1.749504 7 C px 226 -1.686143 9 C s 149 1.664663 6 C s Vector 263 Occ=0.000000D+00 E= 2.445970D+00 MO Center= 7.7D-01, 5.8D-01, 2.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.848408 13 C s 199 9.231198 8 O s 226 -7.470331 9 C s 91 -6.337851 4 C s 400 -6.214625 17 H s 118 5.205465 5 C s 390 -4.464716 16 H s 228 3.852113 9 C py 380 3.503029 15 H s 162 3.269750 6 C d 2 Vector 264 Occ=0.000000D+00 E= 2.486976D+00 MO Center= -3.6D-01, 5.1D-01, 1.1D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.916579 6 C s 172 2.511240 7 C s 95 -2.460847 4 C s 178 1.602935 7 C py 400 -1.528856 17 H s 232 -1.470278 9 C py 226 -1.410561 9 C s 203 -1.227793 8 O s 231 -1.098581 9 C px 337 -1.050738 13 C pz Vector 265 Occ=0.000000D+00 E= 2.516885D+00 MO Center= -1.5D-01, 2.4D-01, -7.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 361 7.280466 14 O s 172 -5.321499 7 C s 149 -5.001716 6 C s 199 4.764138 8 O s 420 -4.317276 19 H s 337 4.218829 13 C pz 95 4.072570 4 C s 178 -2.816778 7 C py 364 2.779744 14 O pz 174 -2.756678 7 C py Vector 266 Occ=0.000000D+00 E= 2.546536D+00 MO Center= 1.3D+00, 1.3D+00, 7.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.853691 7 C s 199 -5.717299 8 O s 203 -5.037039 8 O s 95 -4.446654 4 C s 149 4.021195 6 C s 178 3.488653 7 C py 361 3.327720 14 O s 174 3.270999 7 C py 173 3.033094 7 C px 201 2.877244 8 O py Vector 267 Occ=0.000000D+00 E= 2.559288D+00 MO Center= -3.3D-01, 4.7D-01, -8.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.605674 4 C s 149 -7.635538 6 C s 226 6.572286 9 C s 336 -6.167452 13 C py 420 5.764706 19 H s 172 -5.367949 7 C s 199 4.045323 8 O s 92 3.962764 4 C px 253 -3.912240 10 N s 231 3.717031 9 C px Vector 268 Occ=0.000000D+00 E= 2.592046D+00 MO Center= 5.1D-01, 8.3D-01, 1.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.829314 7 C s 91 -6.957842 4 C s 334 5.930368 13 C s 226 -5.585413 9 C s 199 -4.266986 8 O s 400 4.224098 17 H s 420 3.441969 19 H s 361 -2.875526 14 O s 390 -2.600240 16 H s 149 -2.557401 6 C s Vector 269 Occ=0.000000D+00 E= 2.632054D+00 MO Center= 1.6D+00, 1.1D+00, 7.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.680440 7 C s 95 -3.859890 4 C s 390 -3.599770 16 H s 149 3.473029 6 C s 189 3.256522 7 C d 2 162 3.072819 6 C d 2 226 -3.017981 9 C s 200 -2.912043 8 O px 380 2.547153 15 H s 147 -2.374531 6 C py Vector 270 Occ=0.000000D+00 E= 2.701881D+00 MO Center= -5.9D-01, -1.2D+00, -3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.484107 2 N s 10 -5.280705 1 O s 91 -5.205219 4 C s 334 4.903316 13 C s 118 4.644585 5 C s 253 4.277968 10 N s 280 -3.323443 11 O s 12 -3.072056 1 O py 39 -2.703498 2 N py 119 -2.297810 5 C px Vector 271 Occ=0.000000D+00 E= 2.718258D+00 MO Center= -2.0D-01, 8.8D-01, 6.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 -5.886917 12 O s 253 5.605601 10 N s 10 3.213301 1 O s 173 -2.909098 7 C px 255 2.813162 10 N py 257 -2.729397 10 N s 309 2.527146 12 O py 38 -2.487991 2 N px 227 -2.406422 9 C px 310 2.364060 12 O pz Vector 272 Occ=0.000000D+00 E= 2.723076D+00 MO Center= -1.5D+00, -5.5D-01, -3.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 7.617540 2 N s 149 6.250036 6 C s 95 -5.779630 4 C s 64 -5.695597 3 O s 253 -5.625582 10 N s 280 4.957424 11 O s 336 -4.463298 13 C py 65 -3.649982 3 O px 340 -3.211052 13 C py 91 -3.066546 4 C s Vector 273 Occ=0.000000D+00 E= 2.747067D+00 MO Center= -9.9D-01, 9.9D-01, 2.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.678432 4 C s 149 -8.996511 6 C s 172 -5.934613 7 C s 280 -5.900763 11 O s 254 -5.307632 10 N px 307 4.981072 12 O s 334 4.893801 13 C s 118 -4.803054 5 C s 227 4.528837 9 C px 256 -4.053308 10 N pz Vector 274 Occ=0.000000D+00 E= 2.782252D+00 MO Center= -3.1D-01, -1.1D+00, -2.2D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.508766 4 C s 149 -7.464843 6 C s 38 -5.440244 2 N px 10 4.707032 1 O s 64 -4.471660 3 O s 39 4.368962 2 N py 14 3.538428 1 O s 92 3.384207 4 C px 231 3.142204 9 C px 178 -2.942157 7 C py Vector 275 Occ=0.000000D+00 E= 2.822410D+00 MO Center= 1.8D-01, 2.9D-01, 2.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.146885 13 C s 95 -6.542295 4 C s 149 5.737470 6 C s 92 4.530077 4 C px 226 -4.438816 9 C s 93 -3.394144 4 C py 39 3.376339 2 N py 91 -3.378663 4 C s 38 -3.244381 2 N px 10 3.189260 1 O s Vector 276 Occ=0.000000D+00 E= 2.850053D+00 MO Center= -5.0D-02, -6.4D-02, 1.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.830970 10 N s 41 4.778749 2 N s 149 -4.490366 6 C s 334 3.747892 13 C s 95 2.727867 4 C s 226 -2.649135 9 C s 91 -2.256033 4 C s 390 -2.110170 16 H s 14 -2.057617 1 O s 284 -1.907527 11 O s Vector 277 Occ=0.000000D+00 E= 2.866545D+00 MO Center= -6.0D-01, -4.6D-01, -6.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.569552 2 N s 257 -6.242545 10 N s 68 -3.826408 3 O s 91 -3.818446 4 C s 95 3.810218 4 C s 149 -3.498350 6 C s 336 -3.331065 13 C py 284 2.818649 11 O s 340 2.509629 13 C py 97 2.443091 4 C py Vector 278 Occ=0.000000D+00 E= 2.929026D+00 MO Center= 1.6D+00, -3.2D-01, 4.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 -3.483082 2 N s 14 3.212855 1 O s 380 -3.224714 15 H s 334 -2.526968 13 C s 257 -2.508778 10 N s 390 -2.161990 16 H s 91 2.104856 4 C s 145 2.102641 6 C s 172 -1.896509 7 C s 146 1.734832 6 C px Vector 279 Occ=0.000000D+00 E= 2.933055D+00 MO Center= 9.2D-01, -4.8D-01, 3.5D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.541789 10 N s 334 -2.681168 13 C s 95 -2.350381 4 C s 41 2.316355 2 N s 284 -1.992426 11 O s 361 1.733127 14 O s 68 -1.547827 3 O s 149 1.450139 6 C s 335 -1.434357 13 C px 243 -1.253376 9 C d 2 Vector 280 Occ=0.000000D+00 E= 3.007742D+00 MO Center= 9.5D-01, 4.0D-01, 3.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.846937 6 C s 95 4.478037 4 C s 226 -4.221702 9 C s 257 3.006817 10 N s 172 2.409099 7 C s 231 2.232680 9 C px 340 2.177526 13 C py 253 2.015804 10 N s 334 1.805262 13 C s 91 -1.743527 4 C s Vector 281 Occ=0.000000D+00 E= 3.011685D+00 MO Center= 8.1D-01, 2.7D-02, 1.5D-03, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.248860 4 C s 149 -4.900929 6 C s 340 3.905108 13 C py 334 3.043969 13 C s 226 -2.948261 9 C s 41 -2.662373 2 N s 14 2.531963 1 O s 173 -2.417798 7 C px 119 2.040521 5 C px 92 2.010034 4 C px Vector 282 Occ=0.000000D+00 E= 3.032810D+00 MO Center= 8.9D-01, -1.2D-01, 1.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.049902 7 C s 226 -4.222004 9 C s 334 -4.060182 13 C s 118 3.868498 5 C s 227 -2.581159 9 C px 92 -2.438028 4 C px 146 2.396030 6 C px 173 -2.407369 7 C px 257 2.227685 10 N s 95 -2.030844 4 C s Vector 283 Occ=0.000000D+00 E= 3.040852D+00 MO Center= 3.2D-01, 1.7D-01, -2.7D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.975645 13 C s 91 -5.039240 4 C s 145 -5.001082 6 C s 93 -4.199097 4 C py 120 3.022650 5 C py 227 2.383302 9 C px 172 -2.353815 7 C s 118 2.245038 5 C s 336 -2.125309 13 C py 174 -1.966367 7 C py Vector 284 Occ=0.000000D+00 E= 3.124509D+00 MO Center= 1.4D-01, -2.3D-02, 4.8D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.829837 6 C s 95 2.807601 4 C s 227 1.631143 9 C px 361 1.453403 14 O s 256 -1.171880 10 N pz 254 -1.163496 10 N px 231 1.086780 9 C px 90 -1.041998 4 C pz 336 1.040199 13 C py 284 -1.031412 11 O s Vector 285 Occ=0.000000D+00 E= 3.196838D+00 MO Center= 1.1D+00, -4.2D-01, 1.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.424576 7 C s 334 -3.306506 13 C s 146 2.779123 6 C px 199 -2.563357 8 O s 119 -2.464169 5 C px 340 2.353159 13 C py 91 -2.298356 4 C s 232 -2.038380 9 C py 253 1.994730 10 N s 42 -1.777878 2 N px Vector 286 Occ=0.000000D+00 E= 3.212504D+00 MO Center= 1.3D+00, -6.1D-01, 1.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.791446 6 C s 91 4.560088 4 C s 120 -4.339618 5 C py 118 -4.165418 5 C s 146 -3.894993 6 C px 257 2.563712 10 N s 336 2.389394 13 C py 93 2.306517 4 C py 172 -2.095358 7 C s 104 1.823325 4 C d -2 Vector 287 Occ=0.000000D+00 E= 3.242039D+00 MO Center= 9.9D-01, -2.1D-01, 2.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.752171 4 C s 334 -1.965894 13 C s 118 -1.740020 5 C s 257 1.654729 10 N s 145 1.477650 6 C s 93 1.329263 4 C py 361 1.330455 14 O s 120 -1.303124 5 C py 337 1.260724 13 C pz 336 1.216756 13 C py Vector 288 Occ=0.000000D+00 E= 3.293528D+00 MO Center= 3.1D-01, 1.2D-01, 3.5D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.173437 13 C s 226 -4.921220 9 C s 172 3.692300 7 C s 410 -2.842336 18 H s 228 2.763532 9 C py 149 2.580743 6 C s 336 2.389163 13 C py 95 -2.312725 4 C s 174 -1.961330 7 C py 146 1.949039 6 C px Vector 289 Occ=0.000000D+00 E= 3.355246D+00 MO Center= 5.3D-01, -3.4D-01, 1.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.031395 13 C s 410 -2.854290 18 H s 145 -2.504906 6 C s 335 -2.330947 13 C px 172 2.215440 7 C s 226 -2.186635 9 C s 37 -1.244008 2 N s 380 1.237356 15 H s 118 1.053762 5 C s 174 -0.988318 7 C py Vector 290 Occ=0.000000D+00 E= 3.385659D+00 MO Center= 1.1D+00, -4.7D-01, 1.8D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 3.015900 5 C s 410 -2.376725 18 H s 91 -1.967073 4 C s 335 -1.783859 13 C px 146 1.774600 6 C px 226 -1.663518 9 C s 145 -1.639917 6 C s 172 1.522123 7 C s 173 -1.402423 7 C px 120 1.269521 5 C py Vector 291 Occ=0.000000D+00 E= 3.398293D+00 MO Center= 3.8D-01, -4.3D-01, 3.8D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.211785 13 C s 336 4.717482 13 C py 145 -4.332262 6 C s 410 -3.714020 18 H s 226 -3.544413 9 C s 174 -3.525073 7 C py 228 3.406081 9 C py 227 3.175036 9 C px 229 2.835962 9 C pz 118 2.598733 5 C s Vector 292 Occ=0.000000D+00 E= 3.429554D+00 MO Center= 6.3D-01, -8.5D-02, 1.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.100588 4 C s 226 -2.774499 9 C s 37 -2.514347 2 N s 253 2.248376 10 N s 185 -1.104415 7 C d -2 97 -1.094003 4 C py 340 1.059229 13 C py 332 1.005573 13 C py 131 -0.987675 5 C d -2 89 -0.977125 4 C py Vector 293 Occ=0.000000D+00 E= 3.437870D+00 MO Center= 7.8D-01, -3.1D-01, 1.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 5.073179 13 C s 149 -3.606929 6 C s 95 3.487816 4 C s 226 -3.147256 9 C s 145 -3.027989 6 C s 93 -2.187647 4 C py 91 -2.073964 4 C s 232 1.903113 9 C py 178 -1.677143 7 C py 162 1.469505 6 C d 2 Vector 294 Occ=0.000000D+00 E= 3.459642D+00 MO Center= 8.8D-01, -2.4D-01, 1.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -4.402101 5 C s 91 4.109054 4 C s 92 2.618060 4 C px 119 2.133475 5 C px 390 1.693418 16 H s 95 1.611471 4 C s 172 -1.527226 7 C s 146 -1.506818 6 C px 149 -1.237837 6 C s 174 1.122023 7 C py Vector 295 Occ=0.000000D+00 E= 3.486611D+00 MO Center= 1.2D+00, -8.4D-01, 8.8D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -4.207664 9 C s 118 3.910606 5 C s 145 3.583241 6 C s 93 3.104069 4 C py 334 -2.892902 13 C s 173 -2.813922 7 C px 336 2.630373 13 C py 380 -2.073237 15 H s 92 -2.061133 4 C px 150 1.720446 6 C px Vector 296 Occ=0.000000D+00 E= 3.501627D+00 MO Center= 7.3D-01, -4.2D-01, 1.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.085749 5 C s 92 -2.960977 4 C px 93 2.725939 4 C py 336 2.659906 13 C py 41 1.798414 2 N s 37 -1.666907 2 N s 39 -1.658105 2 N py 410 -1.663121 18 H s 150 -1.550807 6 C px 119 -1.534384 5 C px Vector 297 Occ=0.000000D+00 E= 3.521423D+00 MO Center= 5.1D-01, -3.8D-02, 1.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -3.575903 4 C s 149 3.290287 6 C s 91 3.257457 4 C s 227 -2.965544 9 C px 173 -2.697427 7 C px 334 -2.628598 13 C s 337 -2.045422 13 C pz 253 -2.017010 10 N s 172 1.822097 7 C s 231 -1.738236 9 C px Vector 298 Occ=0.000000D+00 E= 3.546437D+00 MO Center= 5.1D-01, -3.0D-01, 3.5D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 337 2.408872 13 C pz 118 2.224507 5 C s 334 1.898294 13 C s 199 1.875246 8 O s 145 -1.840926 6 C s 162 1.807283 6 C d 2 131 1.666399 5 C d -2 104 1.620253 4 C d -2 226 -1.626338 9 C s 91 -1.610463 4 C s Vector 299 Occ=0.000000D+00 E= 3.562985D+00 MO Center= 6.2D-01, -1.2D-01, 1.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.134643 4 C s 118 -5.136378 5 C s 172 -3.903933 7 C s 334 3.391552 13 C s 119 2.783716 5 C px 146 -2.267169 6 C px 95 -2.205045 4 C s 92 2.146701 4 C px 149 2.021182 6 C s 410 -1.827572 18 H s Vector 300 Occ=0.000000D+00 E= 3.593486D+00 MO Center= 9.5D-01, -1.1D-01, 2.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.375841 6 C s 172 -3.674783 7 C s 199 3.031510 8 O s 173 -2.533492 7 C px 226 -2.345111 9 C s 253 2.136606 10 N s 41 1.742417 2 N s 124 -1.710002 5 C py 410 1.703581 18 H s 390 -1.651354 16 H s Vector 301 Occ=0.000000D+00 E= 3.613378D+00 MO Center= 1.0D+00, -1.0D-01, 2.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.509698 6 C s 95 4.411449 4 C s 228 -2.956981 9 C py 41 -2.728852 2 N s 174 2.690574 7 C py 172 -2.484269 7 C s 257 2.320015 10 N s 334 -1.729140 13 C s 203 -1.708137 8 O s 177 1.689256 7 C px Vector 302 Occ=0.000000D+00 E= 3.646784D+00 MO Center= 9.1D-01, -3.8D-02, 2.5D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.152134 6 C s 149 -4.023686 6 C s 95 3.827877 4 C s 172 -2.969594 7 C s 146 -2.710084 6 C px 174 1.819133 7 C py 178 -1.603077 7 C py 123 1.475245 5 C px 227 -1.475134 9 C px 177 1.455843 7 C px Vector 303 Occ=0.000000D+00 E= 3.684531D+00 MO Center= 8.7D-01, -4.1D-01, 8.9D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.502598 4 C s 95 -2.090626 4 C s 118 -2.044906 5 C s 149 1.955845 6 C s 336 1.652516 13 C py 227 1.377446 9 C px 335 -1.304065 13 C px 172 -1.273809 7 C s 410 -1.157761 18 H s 37 -1.076621 2 N s Vector 304 Occ=0.000000D+00 E= 3.691096D+00 MO Center= 3.1D-01, -9.3D-02, -1.1D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.157486 6 C s 95 3.887469 4 C s 91 -3.512950 4 C s 227 3.525431 9 C px 253 3.082786 10 N s 37 2.447110 2 N s 226 -2.341789 9 C s 337 2.227115 13 C pz 365 2.159897 14 O s 172 -2.100871 7 C s Vector 305 Occ=0.000000D+00 E= 3.693797D+00 MO Center= 1.2D+00, -1.4D-01, 2.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 2.910678 4 C px 226 2.817952 9 C s 145 -2.445808 6 C s 336 -2.397492 13 C py 149 2.171618 6 C s 91 1.916945 4 C s 95 -1.769254 4 C s 120 1.693263 5 C py 228 -1.673216 9 C py 93 -1.609260 4 C py Vector 306 Occ=0.000000D+00 E= 3.720261D+00 MO Center= 8.4D-01, -3.7D-01, 1.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -8.022630 6 C s 118 7.299144 5 C s 226 3.967040 9 C s 149 2.950925 6 C s 120 2.790118 5 C py 95 -2.463096 4 C s 146 2.403663 6 C px 91 -2.080710 4 C s 410 -1.638100 18 H s 177 -1.591870 7 C px Vector 307 Occ=0.000000D+00 E= 3.755612D+00 MO Center= 6.3D-01, -4.5D-01, 1.3D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -5.151301 5 C s 95 -4.989011 4 C s 91 4.761245 4 C s 149 4.358207 6 C s 334 -2.302216 13 C s 340 -2.154738 13 C py 41 2.130775 2 N s 172 2.103986 7 C s 226 2.040659 9 C s 231 -1.791441 9 C px Vector 308 Occ=0.000000D+00 E= 3.761358D+00 MO Center= 6.9D-01, -1.9D-01, 1.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 6.074613 6 C s 118 -4.149791 5 C s 172 -2.819620 7 C s 41 2.082053 2 N s 146 -2.087870 6 C px 120 -1.948107 5 C py 174 1.576817 7 C py 257 1.564373 10 N s 337 -1.112291 13 C pz 177 1.070833 7 C px Vector 309 Occ=0.000000D+00 E= 3.767381D+00 MO Center= 2.4D-02, 4.3D-02, -1.4D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 4.035117 13 C py 93 3.547586 4 C py 91 2.919587 4 C s 172 -2.810758 7 C s 227 2.806286 9 C px 92 -2.408183 4 C px 229 2.113274 9 C pz 228 1.867160 9 C py 174 -1.819480 7 C py 120 -1.767916 5 C py Vector 310 Occ=0.000000D+00 E= 3.786984D+00 MO Center= 2.9D-01, -2.2D-01, -1.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.789217 13 C s 226 -5.177003 9 C s 337 3.951093 13 C pz 149 -3.611503 6 C s 410 -3.624142 18 H s 95 3.263625 4 C s 361 2.715634 14 O s 91 -2.247999 4 C s 333 1.941214 13 C pz 231 1.553753 9 C px Vector 311 Occ=0.000000D+00 E= 3.808400D+00 MO Center= 5.2D-01, -1.0D-03, 2.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.592668 5 C s 172 -6.557468 7 C s 92 -5.663284 4 C px 336 4.978994 13 C py 227 3.873422 9 C px 119 -2.900944 5 C px 145 2.216329 6 C s 93 1.956833 4 C py 229 1.898466 9 C pz 226 -1.870032 9 C s Vector 312 Occ=0.000000D+00 E= 3.830521D+00 MO Center= 6.6D-01, -6.6D-01, -1.3D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.468206 4 C s 172 2.626871 7 C s 118 -2.324162 5 C s 334 -1.860530 13 C s 174 -1.720230 7 C py 149 -1.609814 6 C s 147 -1.519337 6 C py 226 -1.523827 9 C s 410 1.460444 18 H s 120 -1.443841 5 C py Vector 313 Occ=0.000000D+00 E= 3.833876D+00 MO Center= 3.0D-01, -1.6D-01, 5.6D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.766649 4 C s 334 -2.894737 13 C s 336 2.780830 13 C py 227 2.441558 9 C px 172 -2.300779 7 C s 93 2.147022 4 C py 410 1.534642 18 H s 41 -1.497750 2 N s 118 -1.335941 5 C s 175 1.132426 7 C pz Vector 314 Occ=0.000000D+00 E= 3.855978D+00 MO Center= 7.2D-01, -4.3D-01, 6.0D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -6.918355 9 C s 91 6.686626 4 C s 172 4.277067 7 C s 119 3.211885 5 C px 41 -2.667689 2 N s 227 -2.670973 9 C px 145 -2.497869 6 C s 173 -2.442872 7 C px 92 1.994482 4 C px 147 1.985964 6 C py Vector 315 Occ=0.000000D+00 E= 3.868644D+00 MO Center= 5.7D-01, 4.2D-01, 2.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.073184 7 C s 226 -7.024470 9 C s 145 -6.218482 6 C s 334 5.759057 13 C s 118 4.620876 5 C s 174 -3.815376 7 C py 228 2.976501 9 C py 410 -2.414566 18 H s 92 -2.397419 4 C px 146 2.407786 6 C px Vector 316 Occ=0.000000D+00 E= 3.919108D+00 MO Center= 1.3D+00, 2.0D-01, 3.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.389940 4 C s 172 2.356623 7 C s 334 -2.114341 13 C s 226 -1.675805 9 C s 227 -1.463648 9 C px 118 -1.314521 5 C s 173 -1.238304 7 C px 149 1.160774 6 C s 95 -1.041015 4 C s 120 -0.979383 5 C py Vector 317 Occ=0.000000D+00 E= 3.931141D+00 MO Center= 8.3D-01, -3.2D-03, 2.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -6.132250 9 C s 145 -6.083839 6 C s 334 6.030882 13 C s 172 5.834927 7 C s 118 5.653118 5 C s 91 -3.454499 4 C s 174 -3.195804 7 C py 228 2.869238 9 C py 146 2.779997 6 C px 390 -2.732674 16 H s Vector 318 Occ=0.000000D+00 E= 3.964844D+00 MO Center= 8.6D-01, 6.5D-01, 4.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.144515 13 C s 95 3.387835 4 C s 149 -2.945695 6 C s 91 -2.034175 4 C s 172 -1.921895 7 C s 173 1.677105 7 C px 231 1.637853 9 C px 118 1.570532 5 C s 199 -1.556763 8 O s 150 1.386241 6 C px Vector 319 Occ=0.000000D+00 E= 3.981730D+00 MO Center= 2.3D-01, -4.9D-01, -5.3D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.188638 6 C s 95 3.149552 4 C s 334 2.332460 13 C s 172 2.239707 7 C s 145 -1.774341 6 C s 91 -1.758612 4 C s 335 1.755052 13 C px 108 1.497694 4 C d 2 226 -1.249655 9 C s 118 1.185432 5 C s Vector 320 Occ=0.000000D+00 E= 4.012578D+00 MO Center= -3.0D-01, -6.4D-01, -3.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.988844 6 C s 95 2.893487 4 C s 227 1.967340 9 C px 336 1.827987 13 C py 334 1.816292 13 C s 91 1.769674 4 C s 226 -1.669886 9 C s 173 1.630240 7 C px 41 -1.375177 2 N s 253 1.362422 10 N s Vector 321 Occ=0.000000D+00 E= 4.013855D+00 MO Center= 1.1D-01, 5.4D-01, 2.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -3.845065 9 C s 172 3.687588 7 C s 95 3.662152 4 C s 149 -3.623730 6 C s 118 2.820951 5 C s 119 -2.108432 5 C px 91 -2.059681 4 C s 145 -2.067741 6 C s 232 1.875159 9 C py 41 -1.808067 2 N s Vector 322 Occ=0.000000D+00 E= 4.035767D+00 MO Center= 2.3D-01, -2.5D-01, -2.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.086566 4 C s 149 -4.082075 6 C s 226 3.747529 9 C s 334 -3.382316 13 C s 162 3.094134 6 C d 2 232 2.881424 9 C py 380 2.367906 15 H s 91 2.341803 4 C s 135 2.264330 5 C d 2 145 2.155365 6 C s Vector 323 Occ=0.000000D+00 E= 4.082784D+00 MO Center= -6.2D-01, 3.2D-01, -9.6D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.622102 13 C s 227 2.726879 9 C px 91 2.339872 4 C s 226 -2.090171 9 C s 253 1.870517 10 N s 229 1.778657 9 C pz 149 1.603359 6 C s 95 -1.498227 4 C s 172 -1.451946 7 C s 119 1.436239 5 C px Vector 324 Occ=0.000000D+00 E= 4.086986D+00 MO Center= 6.7D-01, 2.1D-01, 2.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -3.355685 13 C s 118 3.146002 5 C s 173 -2.813999 7 C px 227 -2.825905 9 C px 147 2.603583 6 C py 95 -2.574626 4 C s 149 2.578108 6 C s 203 2.109306 8 O s 239 1.945135 9 C d -2 340 -1.768820 13 C py Vector 325 Occ=0.000000D+00 E= 4.102587D+00 MO Center= 1.6D+00, -3.9D-01, 2.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 2.565543 6 C s 226 2.105121 9 C s 118 -1.851356 5 C s 172 -1.768455 7 C s 173 1.386261 7 C px 147 -1.173807 6 C py 390 -1.166278 16 H s 380 -1.077922 15 H s 149 -1.053987 6 C s 257 0.977690 10 N s Vector 326 Occ=0.000000D+00 E= 4.112202D+00 MO Center= 1.5D+00, -4.4D-01, 1.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 2.663374 7 C s 145 -2.394814 6 C s 41 1.661013 2 N s 118 1.641359 5 C s 92 -1.604565 4 C px 334 -1.602842 13 C s 380 1.565061 15 H s 93 1.251568 4 C py 116 1.106796 5 C py 226 -1.101537 9 C s Vector 327 Occ=0.000000D+00 E= 4.126340D+00 MO Center= 2.8D-01, 2.1D-01, -8.5D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.893335 6 C s 95 5.357725 4 C s 334 -3.727535 13 C s 227 -1.908056 9 C px 340 1.913535 13 C py 178 -1.788689 7 C py 231 1.751055 9 C px 390 -1.653404 16 H s 93 1.644901 4 C py 92 -1.626593 4 C px Vector 328 Occ=0.000000D+00 E= 4.155582D+00 MO Center= 1.6D+00, -1.5D+00, 4.1D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.316676 6 C s 95 -2.098466 4 C s 334 1.222394 13 C s 253 -1.104591 10 N s 177 -1.099000 7 C px 227 -1.007271 9 C px 93 -0.892705 4 C py 385 -0.878490 15 H pz 97 -0.863684 4 C py 173 -0.840065 7 C px Vector 329 Occ=0.000000D+00 E= 4.168330D+00 MO Center= 7.9D-01, -4.9D-01, 8.7D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.338387 6 C s 95 -2.329071 4 C s 257 -2.249919 10 N s 173 -1.818908 7 C px 227 -1.778520 9 C px 253 -1.717384 10 N s 118 -1.659398 5 C s 226 1.639158 9 C s 177 -1.589955 7 C px 91 1.564280 4 C s Vector 330 Occ=0.000000D+00 E= 4.203682D+00 MO Center= 1.2D+00, 4.5D-01, 4.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 -3.820504 7 C s 91 3.603965 4 C s 226 2.964251 9 C s 334 -2.774894 13 C s 95 -2.703487 4 C s 228 -2.594038 9 C py 257 2.526295 10 N s 37 -2.440845 2 N s 149 2.323530 6 C s 118 -1.902664 5 C s Vector 331 Occ=0.000000D+00 E= 4.242937D+00 MO Center= -2.9D-01, 2.5D-01, -4.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.928805 4 C s 118 -3.178923 5 C s 334 -3.070569 13 C s 149 2.630519 6 C s 95 -2.434237 4 C s 253 2.359088 10 N s 228 -1.917958 9 C py 37 -1.685788 2 N s 145 1.640306 6 C s 172 1.620371 7 C s Vector 332 Occ=0.000000D+00 E= 4.278271D+00 MO Center= 3.9D-01, -1.3D-01, 9.3D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.026012 6 C s 91 2.353641 4 C s 334 -2.202982 13 C s 335 -1.992146 13 C px 41 -1.795575 2 N s 172 -1.587036 7 C s 337 -1.514313 13 C pz 93 1.477805 4 C py 37 1.320786 2 N s 174 1.324836 7 C py Vector 333 Occ=0.000000D+00 E= 4.299691D+00 MO Center= 4.8D-01, 3.9D-01, -8.4D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.033198 7 C s 226 -6.334583 9 C s 91 -3.017744 4 C s 380 2.404935 15 H s 334 2.325627 13 C s 41 2.263148 2 N s 335 2.270425 13 C px 145 -2.077023 6 C s 199 -1.936070 8 O s 95 -1.725084 4 C s Vector 334 Occ=0.000000D+00 E= 4.354673D+00 MO Center= 1.2D+00, 7.1D-01, 5.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.381100 6 C s 95 4.208621 4 C s 145 -3.310826 6 C s 150 2.071588 6 C px 178 -2.031512 7 C py 401 -1.962852 17 H s 203 1.899788 8 O s 118 1.881068 5 C s 231 1.796541 9 C px 162 -1.725855 6 C d 2 Vector 335 Occ=0.000000D+00 E= 4.364915D+00 MO Center= 2.0D-01, -5.7D-01, -1.5D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.351391 6 C s 118 -6.621409 5 C s 172 -5.790217 7 C s 334 -5.572278 13 C s 226 5.206807 9 C s 91 4.407525 4 C s 174 2.853178 7 C py 146 -2.595893 6 C px 228 -2.554874 9 C py 120 -2.472136 5 C py Vector 336 Occ=0.000000D+00 E= 4.392265D+00 MO Center= 6.1D-01, 3.1D-01, 2.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.453346 6 C s 95 4.551892 4 C s 149 -4.187333 6 C s 118 -3.590043 5 C s 390 -3.025265 16 H s 162 2.776926 6 C d 2 91 2.246461 4 C s 185 -2.059645 7 C d -2 120 -1.951789 5 C py 93 1.893157 4 C py Vector 337 Occ=0.000000D+00 E= 4.418500D+00 MO Center= -7.4D-01, 6.8D-01, -9.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.603161 6 C s 95 5.408669 4 C s 118 -4.625411 5 C s 226 4.498416 9 C s 91 2.799712 4 C s 173 2.476390 7 C px 172 -2.330127 7 C s 334 -2.181155 13 C s 177 1.961606 7 C px 421 -1.905355 19 H s Vector 338 Occ=0.000000D+00 E= 4.428410D+00 MO Center= 8.4D-01, -7.2D-01, -1.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.274602 7 C s 118 4.453891 5 C s 119 -3.728217 5 C px 92 -3.278911 4 C px 145 -3.099183 6 C s 147 -2.830653 6 C py 91 -2.667547 4 C s 336 2.215138 13 C py 226 -2.074387 9 C s 93 1.716618 4 C py Vector 339 Occ=0.000000D+00 E= 4.452487D+00 MO Center= 9.6D-01, -1.3D-01, -8.7D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.302430 4 C s 173 -5.198853 7 C px 226 -4.711356 9 C s 147 4.654633 6 C py 119 3.671782 5 C px 145 3.223124 6 C s 174 2.985477 7 C py 227 -2.887039 9 C px 118 -2.259913 5 C s 92 2.178240 4 C px Vector 340 Occ=0.000000D+00 E= 4.500586D+00 MO Center= -8.9D-01, -9.9D-02, 2.6D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 7.683933 13 C py 91 6.780993 4 C s 93 4.806393 4 C py 95 -3.967244 4 C s 227 3.644737 9 C px 149 3.328361 6 C s 335 -3.231229 13 C px 120 -2.327146 5 C py 172 -2.274764 7 C s 92 -2.148912 4 C px Vector 341 Occ=0.000000D+00 E= 4.537807D+00 MO Center= 9.5D-01, 2.3D-01, 3.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.695134 5 C s 145 -4.656397 6 C s 173 -4.471112 7 C px 147 4.066682 6 C py 226 -4.074456 9 C s 172 3.674163 7 C s 227 -3.578978 9 C px 119 2.748353 5 C px 120 2.675240 5 C py 174 2.350113 7 C py Vector 342 Occ=0.000000D+00 E= 4.625001D+00 MO Center= -5.5D-02, -2.1D-01, 1.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 2.954922 4 C px 336 -2.476838 13 C py 119 2.380203 5 C px 173 -2.391507 7 C px 177 -1.816038 7 C px 227 -1.778139 9 C px 258 -1.779010 10 N px 93 -1.717855 4 C py 147 1.579638 6 C py 311 1.578578 12 O s Vector 343 Occ=0.000000D+00 E= 4.657551D+00 MO Center= -1.6D-01, 5.5D-02, 1.7D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.512409 13 C s 145 -2.650640 6 C s 119 2.358697 5 C px 95 -2.216200 4 C s 284 2.179144 11 O s 149 2.138519 6 C s 185 -1.977823 7 C d -2 14 -1.892833 1 O s 227 1.789549 9 C px 93 -1.753032 4 C py Vector 344 Occ=0.000000D+00 E= 4.697691D+00 MO Center= -4.0D-02, -3.6D-01, -3.3D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.441515 6 C s 149 -2.035355 6 C s 95 2.025211 4 C s 336 1.906878 13 C py 231 1.888175 9 C px 390 -1.869707 16 H s 14 1.548170 1 O s 42 -1.542614 2 N px 150 1.405524 6 C px 334 -1.405829 13 C s Vector 345 Occ=0.000000D+00 E= 4.761988D+00 MO Center= 7.3D-01, -8.5D-01, 1.2D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.801970 5 C s 95 5.049596 4 C s 149 -5.002311 6 C s 145 -4.267862 6 C s 91 -4.209389 4 C s 380 -3.728646 15 H s 131 -2.518396 5 C d -2 174 -2.253347 7 C py 178 -2.081029 7 C py 162 -1.945391 6 C d 2 Vector 346 Occ=0.000000D+00 E= 4.898907D+00 MO Center= 3.4D-01, 6.8D-01, 4.3D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 6.048167 9 C s 253 -3.998960 10 N s 145 -3.052335 6 C s 91 2.219814 4 C s 150 -2.217758 6 C px 334 -2.143247 13 C s 390 2.090613 16 H s 257 -1.975427 10 N s 149 1.859842 6 C s 95 -1.753570 4 C s Vector 347 Occ=0.000000D+00 E= 4.901228D+00 MO Center= -5.3D-01, -9.4D-01, -2.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.872352 4 C s 37 -3.691117 2 N s 95 -3.423795 4 C s 149 3.080123 6 C s 226 -2.776163 9 C s 253 2.647880 10 N s 334 -1.546429 13 C s 89 -1.497451 4 C py 39 -1.425231 2 N py 231 -1.241042 9 C px Vector 348 Occ=0.000000D+00 E= 5.029479D+00 MO Center= -4.6D-01, 7.3D-01, 2.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.117046 9 C s 334 -2.259389 13 C s 91 1.793036 4 C s 145 1.443922 6 C s 253 -1.387699 10 N s 149 1.071399 6 C s 337 -1.011214 13 C pz 118 -0.984227 5 C s 120 -0.969434 5 C py 124 -0.898967 5 C py Vector 349 Occ=0.000000D+00 E= 5.039038D+00 MO Center= -6.5D-01, -1.6D+00, -4.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.718212 4 C s 149 -1.660328 6 C s 226 -1.055045 9 C s 172 0.887864 7 C s 48 0.857238 2 N d 1 53 -0.827178 2 N d 1 37 -0.732897 2 N s 91 0.607997 4 C s 178 -0.599442 7 C py 231 0.582125 9 C px Vector 350 Occ=0.000000D+00 E= 5.053090D+00 MO Center= 6.6D-01, -3.5D-01, 2.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.094959 6 C s 334 -3.934926 13 C s 174 2.126905 7 C py 91 2.115668 4 C s 149 1.783219 6 C s 228 -1.653030 9 C py 226 1.537107 9 C s 172 -1.355934 7 C s 257 1.335375 10 N s 150 1.306590 6 C px Vector 351 Occ=0.000000D+00 E= 5.068416D+00 MO Center= -6.7D-01, -2.3D-01, -3.7D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.022465 9 C s 95 1.954527 4 C s 172 -1.936586 7 C s 149 -1.895601 6 C s 253 -0.835773 10 N s 227 0.792852 9 C px 334 0.784867 13 C s 37 0.739989 2 N s 92 0.716548 4 C px 91 -0.710328 4 C s Vector 352 Occ=0.000000D+00 E= 5.073340D+00 MO Center= -3.9D-01, 2.4D-02, 9.1D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.665984 7 C s 226 -1.214283 9 C s 145 -1.036425 6 C s 410 0.996367 18 H s 227 -0.864723 9 C px 334 -0.844030 13 C s 411 0.730619 18 H s 124 0.698958 5 C py 232 0.664162 9 C py 173 -0.620952 7 C px Vector 353 Occ=0.000000D+00 E= 5.189719D+00 MO Center= 1.1D+00, 1.6D+00, 9.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.570948 4 C s 149 -2.355480 6 C s 340 1.163390 13 C py 198 1.108302 8 O pz 179 -1.092563 7 C pz 311 -0.924157 12 O s 194 -0.887851 8 O pz 233 0.887116 9 C pz 177 0.872721 7 C px 202 -0.842156 8 O pz Vector 354 Occ=0.000000D+00 E= 5.206317D+00 MO Center= 5.3D-01, -1.3D+00, -1.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.162216 5 C s 226 -1.609412 9 C s 14 1.499843 1 O s 145 -1.404285 6 C s 124 -1.315109 5 C py 336 1.314447 13 C py 334 -1.144686 13 C s 332 1.109676 13 C py 68 -1.079217 3 O s 91 1.057310 4 C s Vector 355 Occ=0.000000D+00 E= 5.219848D+00 MO Center= -1.0D-01, -3.6D-01, 2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.525908 6 C s 95 2.407840 4 C s 231 1.220079 9 C px 233 1.099474 9 C pz 9 0.944248 1 O pz 179 -0.861865 7 C pz 5 -0.769655 1 O pz 178 -0.759760 7 C py 306 -0.641714 12 O pz 336 -0.643744 13 C py Vector 356 Occ=0.000000D+00 E= 5.223585D+00 MO Center= 1.5D-01, -2.5D-01, 1.5D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.468566 4 C s 311 -1.340785 12 O s 149 -1.333476 6 C s 336 1.200799 13 C py 341 1.071321 13 C pz 226 -1.060332 9 C s 259 1.040689 10 N py 143 -0.996638 6 C py 92 -0.968541 4 C px 91 0.941585 4 C s Vector 357 Occ=0.000000D+00 E= 5.228843D+00 MO Center= -3.4D-01, 1.3D-01, 2.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.758758 4 C s 149 -2.707723 6 C s 226 -1.381432 9 C s 336 1.093416 13 C py 91 1.040720 4 C s 178 -0.965184 7 C py 92 -0.951346 4 C px 37 -0.860763 2 N s 9 -0.836766 1 O pz 253 0.803034 10 N s Vector 358 Occ=0.000000D+00 E= 5.239372D+00 MO Center= -8.9D-01, -1.1D+00, -3.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.865608 4 C s 149 -2.731261 6 C s 68 1.662145 3 O s 42 1.407408 2 N px 226 -1.409622 9 C s 91 1.395181 4 C s 336 1.250258 13 C py 232 1.163345 9 C py 177 1.102678 7 C px 124 1.053918 5 C py Vector 359 Occ=0.000000D+00 E= 5.247594D+00 MO Center= -1.5D+00, -9.0D-01, -4.5D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.268867 4 C s 149 -4.272171 6 C s 178 -1.781460 7 C py 68 1.551452 3 O s 232 1.461179 9 C py 118 -1.361844 5 C s 177 1.322046 7 C px 231 1.302442 9 C px 41 -1.294251 2 N s 284 1.281240 11 O s Vector 360 Occ=0.000000D+00 E= 5.262450D+00 MO Center= -1.2D+00, 1.1D+00, 1.5D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.159942 3 O s 42 1.775012 2 N px 14 -1.293851 1 O s 336 1.046560 13 C py 258 0.967029 10 N px 311 -0.939347 12 O s 41 -0.908094 2 N s 279 0.891493 11 O pz 123 0.867271 5 C px 96 -0.832779 4 C px Vector 361 Occ=0.000000D+00 E= 5.267984D+00 MO Center= -1.6D-01, 1.8D+00, 8.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 2.910564 12 O s 149 -1.875094 6 C s 259 -1.870810 10 N py 260 -1.767146 10 N pz 95 1.727929 4 C s 226 -1.714822 9 C s 253 1.645110 10 N s 284 -1.530694 11 O s 91 1.307562 4 C s 227 1.302988 9 C px Vector 362 Occ=0.000000D+00 E= 5.284443D+00 MO Center= 3.4D-01, -2.1D+00, -3.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.266940 6 C s 95 4.919176 4 C s 14 -3.471674 1 O s 43 -3.017479 2 N py 68 2.360554 3 O s 123 2.002866 5 C px 177 1.834526 7 C px 232 1.834846 9 C py 42 1.816402 2 N px 97 1.799615 4 C py Vector 363 Occ=0.000000D+00 E= 5.317241D+00 MO Center= -7.7D-01, -1.4D+00, -5.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.518678 6 C s 95 -3.149256 4 C s 41 -2.985056 2 N s 68 1.897688 3 O s 37 1.642919 2 N s 104 -1.599724 4 C d -2 380 -1.550085 15 H s 177 -1.373303 7 C px 226 1.371121 9 C s 42 1.275693 2 N px Vector 364 Occ=0.000000D+00 E= 5.337447D+00 MO Center= -4.4D-01, 7.0D-01, 2.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 2.526289 11 O s 258 1.847097 10 N px 257 -1.826925 10 N s 118 1.752498 5 C s 226 -1.652414 9 C s 91 -1.459095 4 C s 93 -1.303339 4 C py 340 1.267968 13 C py 336 -1.253687 13 C py 145 -1.246782 6 C s Vector 365 Occ=0.000000D+00 E= 5.343486D+00 MO Center= -6.8D-01, 7.2D-01, 1.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.773234 4 C s 284 4.213897 11 O s 149 -3.875198 6 C s 257 -3.460894 10 N s 340 3.347999 13 C py 258 2.939544 10 N px 91 2.327482 4 C s 177 2.100031 7 C px 226 2.100925 9 C s 172 -2.072696 7 C s Vector 366 Occ=0.000000D+00 E= 5.390024D+00 MO Center= 1.2D-01, -3.4D-01, 4.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.993481 10 N s 143 1.946181 6 C py 115 1.798609 5 C px 149 -1.622491 6 C s 41 -1.594507 2 N s 169 -1.594128 7 C px 88 1.572006 4 C px 223 -1.578684 9 C px 95 1.476135 4 C s 173 -1.232667 7 C px Vector 367 Occ=0.000000D+00 E= 5.411423D+00 MO Center= -8.6D-01, 2.2D-01, -1.4D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -2.737832 3 O s 41 2.575318 2 N s 336 -2.126591 13 C py 340 2.128428 13 C py 42 -2.069362 2 N px 91 -1.534955 4 C s 339 1.441030 13 C px 358 -1.259013 14 O px 93 -1.222096 4 C py 412 1.163393 18 H s Vector 368 Occ=0.000000D+00 E= 5.651964D+00 MO Center= -6.1D-01, 6.0D-01, 2.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.048961 13 C s 95 2.884574 4 C s 257 -2.426637 10 N s 41 -2.358681 2 N s 149 -2.368331 6 C s 228 1.983894 9 C py 232 1.731149 9 C py 93 -1.700351 4 C py 255 1.588718 10 N py 50 -1.351798 2 N d -2 Vector 369 Occ=0.000000D+00 E= 5.674606D+00 MO Center= -7.7D-01, 5.3D-01, -1.5D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.414874 10 N s 149 -1.901633 6 C s 311 -1.905980 12 O s 172 -1.747732 7 C s 231 1.697977 9 C px 173 1.525956 7 C px 95 1.486830 4 C s 227 1.470957 9 C px 54 -1.325429 2 N d 2 266 -1.317107 10 N d -2 Vector 370 Occ=0.000000D+00 E= 5.691096D+00 MO Center= -5.9D-01, -4.0D-01, -1.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.188275 2 N s 93 2.092094 4 C py 39 1.861312 2 N py 172 1.748369 7 C s 255 1.519970 10 N py 50 1.508811 2 N d -2 97 1.480925 4 C py 95 1.391107 4 C s 257 -1.380104 10 N s 149 -1.372032 6 C s Vector 371 Occ=0.000000D+00 E= 5.726155D+00 MO Center= -8.5D-01, 1.4D-01, -1.1D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.724524 9 C s 118 -1.852980 5 C s 334 -1.607338 13 C s 257 -1.568714 10 N s 41 1.525353 2 N s 91 1.525139 4 C s 361 -1.495333 14 O s 341 1.432734 13 C pz 365 1.396890 14 O s 360 -1.375112 14 O pz Vector 372 Occ=0.000000D+00 E= 5.749493D+00 MO Center= -4.6D-01, -9.2D-01, -2.0D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.334517 13 C s 54 2.179143 2 N d 2 108 1.818263 4 C d 2 14 -1.777159 1 O s 311 -1.749988 12 O s 257 1.672285 10 N s 104 1.530508 4 C d -2 226 1.390640 9 C s 68 1.313981 3 O s 335 1.288583 13 C px Vector 373 Occ=0.000000D+00 E= 5.837944D+00 MO Center= 1.6D+00, 1.4D+00, 9.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.169320 4 C s 149 -3.871199 6 C s 199 -3.724673 8 O s 257 -3.043927 10 N s 232 2.603501 9 C py 178 -2.001235 7 C py 334 -1.870978 13 C s 172 1.816566 7 C s 91 1.784705 4 C s 174 1.686018 7 C py Vector 374 Occ=0.000000D+00 E= 6.194012D+00 MO Center= -8.4D-01, -1.4D-02, -1.2D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.025323 4 C s 95 -3.037120 4 C s 149 2.683676 6 C s 336 2.460568 13 C py 37 -1.894758 2 N s 420 -1.608671 19 H s 257 1.486659 10 N s 253 -1.382235 10 N s 340 -1.364989 13 C py 359 1.367966 14 O py Vector 375 Occ=0.000000D+00 E= 6.213675D+00 MO Center= -7.2D-01, 1.1D+00, -1.4D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.270183 9 C s 253 -2.532413 10 N s 334 -2.537257 13 C s 336 -2.460086 13 C py 41 2.424186 2 N s 95 -2.330403 4 C s 257 2.212600 10 N s 280 2.042426 11 O s 149 1.977244 6 C s 227 -1.902431 9 C px Vector 376 Occ=0.000000D+00 E= 6.246169D+00 MO Center= -8.4D-01, -8.9D-01, -3.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.991074 4 C s 37 2.889437 2 N s 149 -2.847478 6 C s 41 -2.485149 2 N s 91 -2.310715 4 C s 253 -2.171859 10 N s 64 -1.905827 3 O s 226 1.906230 9 C s 10 -1.823369 1 O s 257 1.636729 10 N s Vector 377 Occ=0.000000D+00 E= 6.348176D+00 MO Center= 2.0D+00, 1.5D+00, 1.1D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.717298 6 C s 95 2.519436 4 C s 196 -1.972002 8 O px 185 -1.847778 7 C d -2 162 1.627665 6 C d 2 390 -1.527804 16 H s 227 -1.287750 9 C px 172 1.261579 7 C s 177 1.266767 7 C px 170 -1.146214 7 C py Vector 378 Occ=0.000000D+00 E= 6.504421D+00 MO Center= -7.5D-01, 1.9D+00, 6.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 3.209452 12 O s 280 -2.615311 11 O s 311 -2.466033 12 O s 227 2.039194 9 C px 284 1.836719 11 O s 334 1.692564 13 C s 172 -1.618307 7 C s 254 -1.570360 10 N px 258 1.490819 10 N px 250 -1.481340 10 N px Vector 379 Occ=0.000000D+00 E= 6.519193D+00 MO Center= -9.5D-01, -2.2D+00, -6.2D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -3.120250 3 O s 334 3.034384 13 C s 10 2.917881 1 O s 118 -2.198693 5 C s 38 -2.051180 2 N px 92 2.041916 4 C px 14 -1.960930 1 O s 68 1.932809 3 O s 34 -1.840270 2 N px 93 -1.557675 4 C py Vector 380 Occ=0.000000D+00 E= 6.931014D+00 MO Center= -3.8D-01, -3.4D+00, -7.9D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.862785 1 O d 1 20 -0.436096 1 O d 0 26 -0.424194 1 O d 1 41 -0.397871 2 N s 73 0.360233 3 O d -1 19 -0.321092 1 O d -1 91 0.280534 4 C s 337 0.257792 13 C pz 365 0.229894 14 O s 18 0.222951 1 O d -2 Vector 381 Occ=0.000000D+00 E= 6.942855D+00 MO Center= -2.8D-01, 2.9D+00, 1.3D+00, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 0.855700 13 C s 318 -0.704243 12 O d 1 257 -0.655073 10 N s 319 -0.606212 12 O d 2 149 0.572708 6 C s 228 0.536886 9 C py 95 -0.431815 4 C s 254 -0.421877 10 N px 316 -0.405153 12 O d -1 323 0.347696 12 O d 1 Vector 382 Occ=0.000000D+00 E= 6.961402D+00 MO Center= -1.7D+00, -2.5D+00, -9.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.561117 6 C s 95 -1.235153 4 C s 73 -0.996983 3 O d -1 92 0.678187 4 C px 231 -0.676700 9 C px 336 -0.671311 13 C py 226 0.617293 9 C s 178 0.579367 7 C py 257 -0.578581 10 N s 118 -0.548988 5 C s Vector 383 Occ=0.000000D+00 E= 6.994486D+00 MO Center= -1.4D+00, 2.1D+00, 1.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 -0.814204 13 C py 149 0.804695 6 C s 95 -0.717749 4 C s 290 0.628242 11 O d 0 336 -0.626959 13 C py 289 0.529593 11 O d -1 365 -0.522667 14 O s 421 0.496610 19 H s 118 -0.482346 5 C s 97 0.472960 4 C py Vector 384 Occ=0.000000D+00 E= 7.021597D+00 MO Center= -9.5D-01, -1.8D+00, -5.4D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.406650 13 C s 41 -1.252779 2 N s 93 -0.943691 4 C py 118 -0.933030 5 C s 257 -0.799330 10 N s 226 0.665629 9 C s 380 0.635768 15 H s 232 0.584064 9 C py 336 -0.582096 13 C py 74 -0.558847 3 O d 0 Vector 385 Occ=0.000000D+00 E= 7.026835D+00 MO Center= 9.0D-02, 1.8D+00, 1.0D+00, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.775702 7 C s 257 1.245215 10 N s 227 -1.176670 9 C px 280 1.044896 11 O s 336 -0.986436 13 C py 229 -0.915815 9 C pz 254 0.914913 10 N px 228 -0.824145 9 C py 226 -0.702448 9 C s 173 -0.691046 7 C px Vector 386 Occ=0.000000D+00 E= 7.041120D+00 MO Center= 1.8D+00, 1.6D+00, 1.2D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 210 0.797638 8 O d 1 208 0.573038 8 O d -1 226 -0.517897 9 C s 215 -0.497315 8 O d 1 311 0.448194 12 O s 211 0.409141 8 O d 2 118 -0.377718 5 C s 213 -0.353472 8 O d -1 172 0.343493 7 C s 38 -0.334341 2 N px Vector 387 Occ=0.000000D+00 E= 7.054917D+00 MO Center= -9.1D-01, -2.2D+00, -7.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.395653 5 C s 172 1.562910 7 C s 227 -1.543148 9 C px 145 -1.452270 6 C s 10 -1.330817 1 O s 38 1.256577 2 N px 64 1.232899 3 O s 91 -1.227822 4 C s 334 -1.183089 13 C s 336 -1.115680 13 C py Vector 388 Occ=0.000000D+00 E= 7.085817D+00 MO Center= -1.3D+00, 1.8D+00, 5.6D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 2.990271 13 C py 226 -2.036221 9 C s 93 1.879540 4 C py 91 1.294490 4 C s 172 1.275291 7 C s 92 -1.241982 4 C px 307 -1.129701 12 O s 118 1.034676 5 C s 335 -0.960508 13 C px 284 -0.937183 11 O s Vector 389 Occ=0.000000D+00 E= 7.105785D+00 MO Center= 1.6D+00, 1.9D+00, 1.2D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 0.801687 5 C s 149 0.730475 6 C s 95 -0.704265 4 C s 209 -0.681921 8 O d 0 208 -0.567009 8 O d -1 334 -0.531919 13 C s 172 0.487400 7 C s 145 -0.474821 6 C s 92 -0.464054 4 C px 214 0.461770 8 O d 0 Vector 390 Occ=0.000000D+00 E= 7.118953D+00 MO Center= -8.8D-01, -2.1D+00, -5.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.720941 1 O d -1 336 -0.645724 13 C py 75 0.596572 3 O d 1 226 0.589754 9 C s 24 -0.508038 1 O d -1 337 -0.502641 13 C pz 91 -0.490426 4 C s 93 -0.478227 4 C py 334 0.440173 13 C s 80 -0.426623 3 O d 1 Vector 391 Occ=0.000000D+00 E= 7.122290D+00 MO Center= -9.8D-01, 1.5D+00, 3.6D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.290791 4 C s 149 -1.264353 6 C s 172 -1.004536 7 C s 226 0.799053 9 C s 118 -0.634231 5 C s 227 0.566268 9 C px 291 0.536953 11 O d 1 178 -0.499002 7 C py 231 0.499417 9 C px 232 0.498958 9 C py Vector 392 Occ=0.000000D+00 E= 7.154371D+00 MO Center= -8.4D-01, 6.4D-01, 1.8D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 1.042715 9 C s 172 -0.937653 7 C s 317 -0.611140 12 O d 0 227 0.602778 9 C px 173 0.514387 7 C px 290 0.435014 11 O d 0 336 -0.430331 13 C py 75 0.428115 3 O d 1 322 0.427346 12 O d 0 334 0.391349 13 C s Vector 393 Occ=0.000000D+00 E= 7.159945D+00 MO Center= -1.0D+00, -1.2D+00, -5.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.184448 5 C s 92 -1.024114 4 C px 95 -0.881435 4 C s 149 0.792868 6 C s 334 -0.778798 13 C s 119 -0.735672 5 C px 93 0.671641 4 C py 75 -0.635769 3 O d 1 227 0.635265 9 C px 232 -0.618888 9 C py Vector 394 Occ=0.000000D+00 E= 7.176040D+00 MO Center= -1.0D+00, 7.2D-01, -8.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.450010 13 C s 92 1.787408 4 C px 172 -1.664870 7 C s 118 -1.616394 5 C s 149 -1.502240 6 C s 95 1.417053 4 C s 227 1.409455 9 C px 337 0.956476 13 C pz 119 0.904139 5 C px 93 -0.857838 4 C py Vector 395 Occ=0.000000D+00 E= 7.236869D+00 MO Center= -1.0D+00, 3.3D-01, -2.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 0.809536 9 C px 256 -0.571459 10 N pz 39 -0.564742 2 N py 38 0.561208 2 N px 254 -0.557319 10 N px 255 -0.531015 10 N py 307 0.509357 12 O s 92 -0.494691 4 C px 72 -0.487836 3 O d -2 10 -0.429857 1 O s Vector 396 Occ=0.000000D+00 E= 7.257069D+00 MO Center= -1.0D+00, -4.2D-01, -2.7D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.161102 5 C s 172 1.117768 7 C s 145 -1.008897 6 C s 91 -0.761460 4 C s 68 -0.705010 3 O s 95 -0.635835 4 C s 226 -0.637832 9 C s 149 0.620888 6 C s 284 -0.613211 11 O s 72 0.599685 3 O d -2 Vector 397 Occ=0.000000D+00 E= 7.290635D+00 MO Center= -2.8D-02, -1.1D-01, -7.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.546395 7 C s 226 -2.146416 9 C s 336 1.751395 13 C py 199 -1.512230 8 O s 145 -1.462178 6 C s 118 1.329859 5 C s 228 1.152641 9 C py 203 -1.092041 8 O s 257 1.092240 10 N s 95 -1.048318 4 C s Vector 398 Occ=0.000000D+00 E= 7.311194D+00 MO Center= 1.1D+00, 1.1D+00, 5.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.421220 7 C s 199 -3.040134 8 O s 145 -2.459880 6 C s 149 1.790268 6 C s 201 1.569118 8 O py 203 -1.415385 8 O s 95 -1.312610 4 C s 400 1.206362 17 H s 178 1.176619 7 C py 336 -0.986640 13 C py Vector 399 Occ=0.000000D+00 E= 7.339848D+00 MO Center= -4.3D-01, 1.6D+00, -1.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.287655 9 C s 172 -1.726543 7 C s 365 -1.534378 14 O s 257 -1.491342 10 N s 199 1.424837 8 O s 361 -1.405189 14 O s 255 1.299275 10 N py 254 -1.129697 10 N px 228 1.014752 9 C py 420 0.931348 19 H s Vector 400 Occ=0.000000D+00 E= 7.376414D+00 MO Center= -9.5D-01, -6.8D-01, -7.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.746377 4 C s 41 -2.153009 2 N s 95 1.969818 4 C s 149 -1.844742 6 C s 253 -1.718338 10 N s 37 -1.703473 2 N s 39 -1.520176 2 N py 92 -1.246086 4 C px 172 -1.167956 7 C s 336 1.137832 13 C py Vector 401 Occ=0.000000D+00 E= 7.390298D+00 MO Center= -9.5D-01, 1.7D-01, -1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -2.151120 9 C s 91 2.028497 4 C s 361 -1.929131 14 O s 334 1.806036 13 C s 336 1.725646 13 C py 365 -1.644708 14 O s 257 1.569484 10 N s 149 1.208569 6 C s 364 -1.053324 14 O pz 92 -1.043369 4 C px Vector 402 Occ=0.000000D+00 E= 7.413934D+00 MO Center= -1.2D+00, 5.1D-01, -9.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 2.677371 10 N s 226 -2.550653 9 C s 257 2.478924 10 N s 91 2.338479 4 C s 284 -2.191276 11 O s 336 2.097742 13 C py 41 -1.977069 2 N s 227 1.593283 9 C px 68 1.522948 3 O s 149 -1.453191 6 C s Vector 403 Occ=0.000000D+00 E= 7.442661D+00 MO Center= 5.7D-01, 2.2D+00, 1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -2.976526 12 O s 253 2.802697 10 N s 307 -2.052480 12 O s 255 1.376238 10 N py 258 1.341696 10 N px 284 1.274138 11 O s 260 1.134569 10 N pz 309 1.080038 12 O py 310 1.007444 12 O pz 334 -0.988441 13 C s Vector 404 Occ=0.000000D+00 E= 7.461620D+00 MO Center= -7.5D-01, -2.9D+00, -7.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 5.415654 2 N s 10 -2.336119 1 O s 14 -2.130073 1 O s 149 1.965357 6 C s 95 -1.866585 4 C s 91 -1.747573 4 C s 64 -1.569333 3 O s 12 -1.506660 1 O py 119 -1.156488 5 C px 340 -1.130565 13 C py Vector 405 Occ=0.000000D+00 E= 7.484115D+00 MO Center= -1.4D+00, -2.1D-01, -4.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.826647 1 O s 68 -2.799850 3 O s 284 2.341549 11 O s 38 -2.141870 2 N px 92 2.104500 4 C px 42 -1.962818 2 N px 311 -1.896255 12 O s 280 1.866283 11 O s 254 1.837678 10 N px 64 -1.772957 3 O s Vector 406 Occ=0.000000D+00 E= 7.497571D+00 MO Center= -1.0D-01, 9.2D-01, 5.4D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 2.983968 12 O s 172 -2.611751 7 C s 68 -2.548620 3 O s 334 2.506474 13 C s 118 -2.457218 5 C s 284 -2.260027 11 O s 254 -2.100357 10 N px 14 1.968777 1 O s 92 1.968773 4 C px 307 1.872976 12 O s Vector 407 Occ=0.000000D+00 E= 7.510518D+00 MO Center= -3.9D-02, 9.4D-01, 3.9D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 3.764347 10 N s 14 2.755499 1 O s 95 2.428040 4 C s 68 -2.356662 3 O s 149 -2.101539 6 C s 38 -1.988984 2 N px 42 -1.978376 2 N px 92 1.941183 4 C px 280 -1.752646 11 O s 172 -1.741743 7 C s Vector 408 Occ=0.000000D+00 E= 7.650696D+00 MO Center= 2.0D+00, 1.9D+00, 1.2D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.449774 4 C s 145 2.371306 6 C s 200 2.357799 8 O px 174 2.341476 7 C py 149 -2.302213 6 C s 400 -2.280033 17 H s 334 -1.824614 13 C s 203 -1.673963 8 O s 253 1.586121 10 N s 177 1.529643 7 C px Vector 409 Occ=0.000000D+00 E= 7.713889D+00 MO Center= -8.0D-01, 4.2D-01, -1.7D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 2.237081 14 O s 420 2.136256 19 H s 334 -1.774895 13 C s 363 -1.562281 14 O py 232 1.194603 9 C py 340 -1.198913 13 C py 362 1.078339 14 O px 149 -1.025983 6 C s 231 0.988192 9 C px 364 0.986560 14 O pz Vector 410 Occ=0.000000D+00 E= 2.397844D+01 MO Center= 1.0D+00, -4.4D-01, 1.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.890789 4 C s 149 -1.557799 6 C s 137 1.086731 6 C s 110 1.077330 5 C s 334 -1.064971 13 C s 136 -0.996117 6 C s 109 -0.986415 5 C s 83 0.956689 4 C s 164 0.882711 7 C s 82 -0.875962 4 C s Vector 411 Occ=0.000000D+00 E= 2.421134D+01 MO Center= -1.2D-01, -1.7D-01, -1.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.923730 13 C s 326 1.643490 13 C s 325 -1.490769 13 C s 95 1.029456 4 C s 149 -1.028020 6 C s 83 -1.002432 4 C s 93 -0.951516 4 C py 82 0.910195 4 C s 218 -0.886173 9 C s 217 0.804496 9 C s Vector 412 Occ=0.000000D+00 E= 2.428785D+01 MO Center= 9.9D-01, 2.0D-01, 3.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 164 1.631095 7 C s 163 -1.471453 7 C s 83 -0.941633 4 C s 218 0.931961 9 C s 82 0.851383 4 C s 168 -0.852462 7 C s 217 -0.841843 9 C s 95 0.834382 4 C s 257 -0.767664 10 N s 110 -0.704308 5 C s Vector 413 Occ=0.000000D+00 E= 2.430590D+01 MO Center= 8.1D-01, 2.7D-01, 3.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 1.385996 9 C s 217 -1.253728 9 C s 164 -1.137263 7 C s 163 1.026959 7 C s 137 0.986027 6 C s 83 -0.914388 4 C s 136 -0.893287 6 C s 82 0.826606 4 C s 227 0.659859 9 C px 222 -0.602813 9 C s Vector 414 Occ=0.000000D+00 E= 2.433829D+01 MO Center= 1.3D+00, -1.1D+00, 3.8D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 1.697335 5 C s 109 -1.534468 5 C s 137 -1.125547 6 C s 136 1.018363 6 C s 83 -0.833787 4 C s 149 0.814630 6 C s 82 0.754359 4 C s 114 -0.744196 5 C s 95 -0.690640 4 C s 120 0.622376 5 C py Vector 415 Occ=0.000000D+00 E= 2.453696D+01 MO Center= 3.3D-01, -2.1D-01, -3.2D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 326 1.423319 13 C s 325 -1.273408 13 C s 149 1.167310 6 C s 95 -1.112729 4 C s 137 -0.953198 6 C s 118 -0.918392 5 C s 218 0.879450 9 C s 83 0.857265 4 C s 136 0.853617 6 C s 330 -0.809427 13 C s Vector 416 Occ=0.000000D+00 E= 3.583563D+01 MO Center= -6.6D-01, 4.0D-01, 1.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 245 -1.817786 10 N s 244 1.697718 10 N s 29 -1.414655 2 N s 28 1.321381 2 N s 149 0.902792 6 C s 95 -0.803616 4 C s 257 -0.805963 10 N s 227 -0.656931 9 C px 226 0.544386 9 C s 228 0.531107 9 C py Vector 417 Occ=0.000000D+00 E= 3.585485D+01 MO Center= -6.8D-01, -7.4D-01, -1.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 -1.818747 2 N s 28 1.697857 2 N s 245 1.415841 10 N s 244 -1.321565 10 N s 41 -0.912794 2 N s 118 0.740418 5 C s 93 -0.733161 4 C py 257 0.701496 10 N s 228 -0.630537 9 C py 172 -0.557269 7 C s Vector 418 Occ=0.000000D+00 E= 5.024058D+01 MO Center= -1.0D+00, 5.6D-01, 7.7D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.686040 10 N s 272 1.346649 11 O s 41 1.297956 2 N s 271 -1.289805 11 O s 299 1.193874 12 O s 298 -1.143503 12 O s 56 1.060285 3 O s 55 -1.015574 3 O s 2 0.902968 1 O s 1 -0.864968 1 O s Vector 419 Occ=0.000000D+00 E= 5.025493D+01 MO Center= -8.3D-01, -9.1D-01, -1.7D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.565482 2 N s 2 1.349452 1 O s 1 -1.292212 1 O s 56 1.279858 3 O s 257 -1.278007 10 N s 55 -1.225464 3 O s 299 -1.058718 12 O s 298 1.013696 12 O s 272 -0.878637 11 O s 271 0.841262 11 O s Vector 420 Occ=0.000000D+00 E= 5.027109D+01 MO Center= 1.7D+00, 1.7D+00, 1.0D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 -2.189010 8 O s 190 2.092110 8 O s 199 -1.018967 8 O s 174 0.752024 7 C py 145 0.736457 6 C s 173 0.724385 7 C px 118 -0.709020 5 C s 272 -0.680112 11 O s 271 0.650919 11 O s 334 -0.595031 13 C s Vector 421 Occ=0.000000D+00 E= 5.033802D+01 MO Center= -7.6D-01, 4.6D-01, -1.6D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 353 -2.246091 14 O s 352 2.147020 14 O s 361 -0.954663 14 O s 334 0.464676 13 C s 337 -0.433560 13 C pz 272 -0.429459 11 O s 271 0.410368 11 O s 357 0.395956 14 O s 145 0.359270 6 C s 191 -0.358909 8 O s Vector 422 Occ=0.000000D+00 E= 5.036058D+01 MO Center= -9.2D-01, 4.2D-01, 1.7D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 299 -1.285168 12 O s 272 1.226608 11 O s 298 1.227442 12 O s 271 -1.171486 11 O s 56 -1.119647 3 O s 55 1.069375 3 O s 2 0.973565 1 O s 1 -0.929927 1 O s 311 0.614762 12 O s 280 0.544057 11 O s Vector 423 Occ=0.000000D+00 E= 5.036713D+01 MO Center= -7.8D-01, -7.2D-01, -1.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 -1.328488 1 O s 1 1.268761 1 O s 56 1.227729 3 O s 55 -1.172427 3 O s 299 -1.111070 12 O s 298 1.061008 12 O s 272 0.887220 11 O s 271 -0.847221 11 O s 334 -0.831685 13 C s 10 -0.559502 1 O s center of mass -------------- x = -0.04107843 y = 0.02056324 z = 0.00095706 moments of inertia (a.u.) ------------------ 3491.061812920036 -189.796770295888 -441.700263643114 -189.796770295888 1802.430903235143 -877.867310827105 -441.700263643114 -877.867310827105 4103.076569459246 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -52.000000 -52.000000 103.000000 1 1 0 0 2.065901 0.803163 0.803163 0.459575 1 0 1 0 0.253734 -0.704112 -0.704112 1.661957 1 0 0 1 0.612546 0.166570 0.166570 0.279406 2 2 0 0 -62.477326 -357.271600 -357.271600 652.065874 2 1 1 0 -1.746297 -45.766596 -45.766596 89.786895 2 1 0 1 -0.341227 -117.961410 -117.961410 235.581593 2 0 2 0 -94.835623 -780.231561 -780.231561 1465.627500 2 0 1 1 -11.360497 -225.275540 -225.275540 439.190583 2 0 0 2 -67.856174 -187.354721 -187.354721 306.853268 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 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: 428 number of shells: 184 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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: 911 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=pbe0 formula=C6H5N2O6 charge=-1 mult=1 charge = -1.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275139 -6.789113 -1.464869 0.000012 0.000003 0.000012 2 N -1.358125 -4.712973 -1.351261 0.000043 -0.000010 0.000019 3 O -3.642067 -4.482326 -1.759101 -0.000056 0.000008 -0.000024 4 C 0.034705 -2.546205 -0.708291 0.000037 0.000012 -0.000145 5 C 2.541045 -2.781558 -0.097477 -0.000072 -0.000045 0.000163 6 C 3.925253 -0.747028 0.809112 0.000066 0.000049 -0.000048 7 C 2.715364 1.550029 1.342368 -0.000081 -0.000005 0.000067 8 O 4.085694 3.434622 2.393028 -0.000006 0.000039 -0.000033 9 C 0.167235 1.858343 0.783631 0.000044 -0.000079 0.000033 10 N -1.169859 4.062498 1.344221 -0.000062 0.000035 -0.000037 11 O -3.295661 4.306659 0.348846 0.000070 -0.000001 0.000034 12 O -0.292317 5.688156 2.761809 -0.000014 0.000032 0.000005 13 C -1.269402 -0.056160 -0.745209 -0.000024 -0.000013 -0.000176 14 O -1.555051 0.764971 -3.323559 0.000022 0.000022 0.000084 15 H 3.402680 -4.626266 -0.286533 0.000017 0.000006 -0.000026 16 H 5.920487 -0.946802 1.231636 -0.000011 -0.000026 -0.000025 17 H 5.775705 2.802440 2.579904 0.000024 -0.000023 0.000018 18 H -3.162829 -0.260154 0.050465 0.000022 0.000029 0.000088 19 H -2.669454 2.197790 -3.200820 -0.000030 -0.000035 -0.000011 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.02 | 24.31 | ---------------------------------------- | WALL | 0.02 | 26.94 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 16 -791.76719467 -6.3D-07 0.00008 0.00002 0.00110 0.00504 2094.0 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 1.24059 0.00000 2 Stretch 2 3 1.23378 0.00006 3 Stretch 2 4 1.40489 -0.00000 4 Stretch 4 5 1.37079 -0.00001 5 Stretch 4 13 1.48758 0.00000 6 Stretch 5 6 1.38774 0.00001 7 Stretch 5 15 1.08205 0.00000 8 Stretch 6 7 1.40254 0.00002 9 Stretch 6 16 1.08441 -0.00001 10 Stretch 7 8 1.35260 0.00002 11 Stretch 7 9 1.39006 -0.00003 12 Stretch 8 17 0.95995 0.00003 13 Stretch 9 10 1.39610 0.00006 14 Stretch 9 13 1.50296 0.00003 15 Stretch 10 11 1.24884 -0.00008 16 Stretch 10 12 1.23224 0.00002 17 Stretch 13 14 1.43988 -0.00007 18 Stretch 13 18 1.09218 0.00001 19 Stretch 14 19 0.96274 -0.00001 20 Bend 1 2 3 122.11739 0.00001 21 Bend 1 2 4 119.48203 -0.00001 22 Bend 2 4 5 119.37761 -0.00001 23 Bend 2 4 13 118.44866 0.00001 24 Bend 3 2 4 118.39566 0.00001 25 Bend 4 5 6 121.44830 0.00001 26 Bend 4 5 15 117.89628 0.00000 27 Bend 4 13 9 110.81559 -0.00000 28 Bend 4 13 14 109.17508 0.00001 29 Bend 4 13 18 109.44948 0.00000 30 Bend 5 4 13 122.16975 -0.00000 31 Bend 5 6 7 120.06528 -0.00000 32 Bend 5 6 16 120.63495 -0.00002 33 Bend 6 5 15 120.62712 -0.00001 34 Bend 6 7 8 118.48844 -0.00000 35 Bend 6 7 9 120.11541 -0.00000 36 Bend 7 6 16 119.17418 0.00002 37 Bend 7 8 17 106.55025 -0.00001 38 Bend 7 9 10 122.98979 -0.00000 39 Bend 7 9 13 121.73910 0.00001 40 Bend 8 7 9 121.39563 0.00001 41 Bend 9 10 11 116.95810 -0.00001 42 Bend 9 10 12 121.44083 0.00002 43 Bend 9 13 14 111.08508 0.00001 44 Bend 9 13 18 108.85333 -0.00002 45 Bend 10 9 13 114.90953 -0.00000 46 Bend 11 10 12 121.60085 -0.00001 47 Bend 13 14 19 103.77108 0.00001 48 Bend 14 13 18 107.38712 0.00001 49 Torsion 1 2 4 5 -3.14979 -0.00000 50 Torsion 1 2 4 13 176.14015 0.00001 51 Torsion 2 4 5 6 -173.01118 -0.00000 52 Torsion 2 4 5 15 5.06473 0.00002 53 Torsion 2 4 13 9 160.89933 -0.00001 54 Torsion 2 4 13 14 -76.43824 0.00000 55 Torsion 2 4 13 18 40.84086 0.00002 56 Torsion 3 2 4 5 176.06067 0.00000 57 Torsion 3 2 4 13 -4.64938 0.00001 58 Torsion 4 5 6 7 5.94715 0.00002 59 Torsion 4 5 6 16 -178.16048 0.00002 60 Torsion 4 13 9 7 20.68245 0.00000 61 Torsion 4 13 9 10 -166.02681 -0.00000 62 Torsion 4 13 14 19 169.73869 -0.00001 63 Torsion 5 4 13 9 -19.83163 0.00001 64 Torsion 5 4 13 14 102.83079 0.00002 65 Torsion 5 4 13 18 -139.89011 0.00003 66 Torsion 5 6 7 8 175.32381 0.00000 67 Torsion 5 6 7 9 -4.93473 -0.00001 68 Torsion 6 5 4 13 7.72636 -0.00002 69 Torsion 6 7 8 17 0.55552 -0.00001 70 Torsion 6 7 9 10 177.75086 0.00001 71 Torsion 6 7 9 13 -9.50680 -0.00000 72 Torsion 7 6 5 15 -172.07666 -0.00000 73 Torsion 7 9 10 11 167.11868 -0.00000 74 Torsion 7 9 10 12 -13.05355 -0.00000 75 Torsion 7 9 13 14 -100.86405 -0.00000 76 Torsion 7 9 13 18 141.09614 -0.00001 77 Torsion 8 7 6 16 -0.62846 0.00000 78 Torsion 8 7 9 10 -2.51536 -0.00000 79 Torsion 8 7 9 13 170.22698 -0.00001 80 Torsion 9 7 6 16 179.11299 -0.00001 81 Torsion 9 7 8 17 -179.18248 -0.00000 82 Torsion 9 13 14 19 -67.76034 -0.00001 83 Torsion 10 9 13 14 72.42669 -0.00001 84 Torsion 10 9 13 18 -45.61312 -0.00001 85 Torsion 11 10 9 13 -6.07816 0.00000 86 Torsion 12 10 9 13 173.74961 0.00001 87 Torsion 13 4 5 15 -174.19772 0.00000 88 Torsion 15 5 6 16 3.81572 -0.00000 89 Torsion 18 13 14 19 51.16386 -0.00002 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 27 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 27 5s4p2d O 6-311++G(2d,2p) 11 27 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 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: 428 number of shells: 184 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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: 911 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 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12245E-06 Largest S eigenvalue : 8.78020E-06 !! The overlap matrix has 5 vectors deemed linearly dependent with eigenvalues: 1.12D-06 1.80D-06 2.33D-06 7.51D-06 8.78D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Time after variat. SCF: 2097.0 Time prior to 1st pass: 2097.0 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62248746 Stack Space remaining (MW): 62.26 62256420 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -791.7671937502 -1.72D+03 2.43D-05 7.68D-06 2104.6 d= 0,ls=0.0,diis 2 -791.7671949888 -1.24D-06 2.25D-06 1.68D-07 2112.1 d= 0,ls=0.0,diis 3 -791.7671949793 9.50D-09 1.03D-06 3.54D-07 2119.4 Total DFT energy = -791.767194979293 One electron energy = -2944.661643277130 Coulomb energy = 1323.035912782844 Exchange-Corr. energy = -99.188932583867 Nuclear repulsion energy = 929.047468098860 Numeric. integr. density = 104.000004572144 Total iterative time = 22.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.913835D+01 MO Center= 2.2D+00, 1.8D+00, 1.3D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.551690 8 O s 191 0.469513 8 O s Vector 2 Occ=2.000000D+00 E=-1.907824D+01 MO Center= -1.7D+00, 2.3D+00, 1.9D-01, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.551612 11 O s 272 0.469530 11 O s Vector 3 Occ=2.000000D+00 E=-1.907746D+01 MO Center= -1.6D-01, 3.0D+00, 1.5D+00, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.551608 12 O s 299 0.469527 12 O s 257 -0.030137 10 N s Vector 4 Occ=2.000000D+00 E=-1.907664D+01 MO Center= -1.9D+00, -2.4D+00, -9.3D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.551671 3 O s 56 0.469582 3 O s 41 -0.026281 2 N s Vector 5 Occ=2.000000D+00 E=-1.907283D+01 MO Center= -1.5D-01, -3.6D+00, -7.8D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.551674 1 O s 2 0.469580 1 O s 41 -0.026518 2 N s Vector 6 Occ=2.000000D+00 E=-1.906425D+01 MO Center= -8.2D-01, 4.0D-01, -1.8D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 0.551693 14 O s 353 0.469535 14 O s Vector 7 Occ=2.000000D+00 E=-1.446663D+01 MO Center= -6.2D-01, 2.1D+00, 7.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 0.557912 10 N s 245 0.465538 10 N s Vector 8 Occ=2.000000D+00 E=-1.446259D+01 MO Center= -7.2D-01, -2.5D+00, -7.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.557911 2 N s 29 0.465540 2 N s Vector 9 Occ=2.000000D+00 E=-1.019184D+01 MO Center= 1.4D+00, 8.2D-01, 7.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.563376 7 C s 164 0.463075 7 C s 95 -0.029128 4 C s Vector 10 Occ=2.000000D+00 E=-1.015555D+01 MO Center= -6.7D-01, -3.0D-02, -3.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 0.563478 13 C s 326 0.462997 13 C s Vector 11 Occ=2.000000D+00 E=-1.012908D+01 MO Center= 8.8D-02, 9.8D-01, 4.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 0.563283 9 C s 218 0.463044 9 C s Vector 12 Occ=2.000000D+00 E=-1.012408D+01 MO Center= 5.0D-02, -1.4D+00, -3.7D-01, r^2= 7.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 0.556419 4 C s 83 0.457464 4 C s 109 0.087478 5 C s 110 0.072051 5 C s Vector 13 Occ=2.000000D+00 E=-1.012176D+01 MO Center= 1.3D+00, -1.5D+00, -5.9D-02, r^2= 7.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 0.556335 5 C s 110 0.457428 5 C s 82 -0.087619 4 C s 83 -0.071936 4 C s Vector 14 Occ=2.000000D+00 E=-1.010277D+01 MO Center= 2.1D+00, -4.0D-01, 4.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 0.563170 6 C s 137 0.463035 6 C s 95 -0.028414 4 C s 149 0.028119 6 C s Vector 15 Occ=2.000000D+00 E=-1.106246D+00 MO Center= -7.5D-01, 2.4D+00, 7.7D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.402350 10 N s 303 0.265659 12 O s 276 0.251897 11 O s 257 0.218178 10 N s 307 0.203667 12 O s 280 0.190061 11 O s 253 0.163075 10 N s 245 -0.143996 10 N s 311 -0.109136 12 O s 299 -0.094744 12 O s Vector 16 Occ=2.000000D+00 E=-1.103408D+00 MO Center= -8.8D-01, -2.7D+00, -7.7D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.403213 2 N s 60 0.266525 3 O s 6 0.253906 1 O s 41 0.213492 2 N s 64 0.199894 3 O s 10 0.194518 1 O s 37 0.155584 2 N s 29 -0.144194 2 N s 14 -0.101838 1 O s 68 -0.099097 3 O s Vector 17 Occ=2.000000D+00 E=-1.002097D+00 MO Center= 2.1D+00, 1.6D+00, 1.2D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 0.502457 8 O s 199 0.422139 8 O s 191 -0.176460 8 O s 168 0.173852 7 C s 190 -0.109653 8 O s 399 0.088601 17 H s 173 -0.086232 7 C px 226 -0.081184 9 C s 174 -0.078478 7 C py 197 -0.077832 8 O py Vector 18 Occ=2.000000D+00 E=-9.275431D-01 MO Center= -8.2D-01, 1.5D+00, 1.3D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 303 -0.290490 12 O s 276 0.275267 11 O s 357 0.265461 14 O s 307 -0.249293 12 O s 280 0.240837 11 O s 361 0.224429 14 O s 250 -0.114278 10 N px 330 0.110266 13 C s 299 0.101798 12 O s 252 -0.099228 10 N pz Vector 19 Occ=2.000000D+00 E=-9.215048D-01 MO Center= -8.8D-01, -2.2D+00, -6.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.339834 1 O s 60 -0.330345 3 O s 10 0.296793 1 O s 64 -0.287950 3 O s 34 0.160472 2 N px 276 0.126664 11 O s 303 -0.121447 12 O s 2 -0.119302 1 O s 56 0.115791 3 O s 280 0.112165 11 O s Vector 20 Occ=2.000000D+00 E=-9.122094D-01 MO Center= -8.8D-01, 7.2D-01, -8.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 357 0.415215 14 O s 361 0.353087 14 O s 276 -0.199118 11 O s 280 -0.173801 11 O s 303 0.164868 12 O s 307 0.145887 12 O s 353 -0.146050 14 O s 330 0.138975 13 C s 60 -0.104111 3 O s 64 -0.091449 3 O s Vector 21 Occ=2.000000D+00 E=-7.693991D-01 MO Center= 5.4D-01, -2.9D-01, 4.4D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.216902 4 C s 114 0.210964 5 C s 95 0.207099 4 C s 222 0.197234 9 C s 141 0.175633 6 C s 149 -0.165856 6 C s 168 0.165483 7 C s 41 -0.163078 2 N s 91 0.150977 4 C s 226 0.146196 9 C s Vector 22 Occ=2.000000D+00 E=-7.179930D-01 MO Center= -1.3D-02, 1.4D-01, 1.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 222 0.265657 9 C s 257 -0.247686 10 N s 87 -0.215868 4 C s 41 0.174273 2 N s 114 -0.152965 5 C s 253 0.143835 10 N s 226 0.141513 9 C s 276 -0.126920 11 O s 280 -0.126947 11 O s 251 -0.124542 10 N py Vector 23 Occ=2.000000D+00 E=-6.786580D-01 MO Center= 6.8D-01, -4.9D-01, 9.3D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.280779 6 C s 87 -0.157839 4 C s 145 0.158608 6 C s 168 0.149887 7 C s 41 0.147972 2 N s 37 -0.136036 2 N s 114 0.131825 5 C s 33 -0.116441 2 N s 60 0.113406 3 O s 64 0.111296 3 O s Vector 24 Occ=2.000000D+00 E=-5.919271D-01 MO Center= 4.4D-01, 4.0D-01, 2.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 0.238979 5 C s 168 -0.208368 7 C s 249 0.197783 10 N s 253 0.190913 10 N s 330 -0.179229 13 C s 118 0.154617 5 C s 280 -0.143005 11 O s 276 -0.139900 11 O s 307 -0.134440 12 O s 303 -0.128405 12 O s Vector 25 Occ=2.000000D+00 E=-5.870006D-01 MO Center= 7.5D-02, -3.9D-01, -1.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.266908 13 C s 168 -0.199063 7 C s 33 -0.193190 2 N s 37 -0.194069 2 N s 334 0.157306 13 C s 10 0.147164 1 O s 172 -0.145688 7 C s 6 0.140450 1 O s 64 0.126171 3 O s 89 0.126395 4 C py Vector 26 Occ=2.000000D+00 E=-5.300094D-01 MO Center= 1.2D+00, -7.3D-02, 3.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.227357 6 C s 145 0.207474 6 C s 95 0.193466 4 C s 149 -0.193428 6 C s 114 -0.181238 5 C s 118 -0.151590 5 C s 196 0.141697 8 O px 33 0.122416 2 N s 170 -0.120590 7 C py 64 -0.116025 3 O s Vector 27 Occ=2.000000D+00 E=-4.701497D-01 MO Center= 6.5D-01, 7.1D-01, 3.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 0.189397 8 O px 222 0.166243 9 C s 226 0.157685 9 C s 249 -0.142699 10 N s 253 -0.142586 10 N s 280 0.134042 11 O s 307 0.132266 12 O s 10 -0.130312 1 O s 200 0.129391 8 O px 169 -0.127090 7 C px Vector 28 Occ=2.000000D+00 E=-4.568208D-01 MO Center= 2.9D-01, 7.1D-01, 4.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.201350 12 O s 303 0.170215 12 O s 249 -0.165392 10 N s 280 0.152752 11 O s 253 -0.143118 10 N s 276 0.129238 11 O s 334 0.119321 13 C s 196 -0.118643 8 O px 87 -0.117802 4 C s 91 -0.117501 4 C s Vector 29 Occ=2.000000D+00 E=-4.347486D-01 MO Center= -6.5D-01, -1.4D+00, -4.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.344445 6 C s 95 0.336677 4 C s 64 -0.236499 3 O s 10 -0.213018 1 O s 60 -0.199660 3 O s 6 -0.177118 1 O s 33 0.174104 2 N s 37 0.156626 2 N s 61 0.144607 3 O px 35 -0.130473 2 N py Vector 30 Occ=2.000000D+00 E=-4.143468D-01 MO Center= -3.1D-01, -9.8D-03, -1.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.126771 2 N pz 250 -0.121920 10 N px 340 0.112713 13 C py 10 -0.108821 1 O s 252 0.109356 10 N pz 280 -0.108012 11 O s 35 -0.102967 2 N py 333 0.099198 13 C pz 359 0.095810 14 O py 276 -0.093088 11 O s Vector 31 Occ=2.000000D+00 E=-4.039577D-01 MO Center= 3.3D-02, 7.6D-01, 4.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 0.205544 10 N pz 95 -0.161582 4 C s 307 -0.161634 12 O s 303 -0.132087 12 O s 149 0.130270 6 C s 248 0.130472 10 N pz 169 -0.129346 7 C px 305 -0.123764 12 O py 10 0.118165 1 O s 256 0.115555 10 N pz Vector 32 Occ=2.000000D+00 E=-4.025227D-01 MO Center= -5.8D-01, -1.4D-01, 1.9D-03, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.214963 2 N pz 251 0.161131 10 N py 252 -0.145270 10 N pz 32 0.136164 2 N pz 40 0.131006 2 N pz 63 0.114862 3 O pz 306 -0.114914 12 O pz 9 0.106636 1 O pz 247 0.102464 10 N py 256 -0.099413 10 N pz Vector 33 Occ=2.000000D+00 E=-3.938999D-01 MO Center= -3.3D-01, -1.6D-01, -8.1D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.181037 11 O s 250 0.166068 10 N px 95 0.144613 4 C s 149 -0.142767 6 C s 276 0.138826 11 O s 87 0.134247 4 C s 34 -0.116203 2 N px 380 -0.113452 15 H s 64 -0.111145 3 O s 332 -0.110053 13 C py Vector 34 Occ=2.000000D+00 E=-3.834240D-01 MO Center= -6.9D-01, -3.4D-01, -2.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.258790 6 C s 95 0.252432 4 C s 10 -0.190084 1 O s 280 0.172001 11 O s 307 -0.163130 12 O s 64 0.153206 3 O s 6 -0.143703 1 O s 231 0.133769 9 C px 8 0.132321 1 O py 61 -0.126641 3 O px Vector 35 Occ=2.000000D+00 E=-3.776940D-01 MO Center= -7.6D-01, 3.8D-01, -3.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.182993 12 O s 36 0.163616 2 N pz 359 -0.136916 14 O py 358 0.130340 14 O px 361 0.130260 14 O s 306 0.129215 12 O pz 251 -0.126030 10 N py 303 0.126334 12 O s 420 -0.123308 19 H s 333 -0.116803 13 C pz Vector 36 Occ=2.000000D+00 E=-3.659382D-01 MO Center= 3.1D-01, -1.2D+00, -1.4D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.200423 3 O s 149 0.194969 6 C s 95 -0.188996 4 C s 34 0.168569 2 N px 61 -0.167310 3 O px 199 0.156094 8 O s 116 0.146703 5 C py 60 0.137353 3 O s 197 0.137003 8 O py 380 -0.133923 15 H s Vector 37 Occ=2.000000D+00 E=-3.392374D-01 MO Center= 8.8D-01, -3.1D-03, 5.4D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 142 0.204310 6 C px 390 0.183201 16 H s 331 0.177283 13 C px 138 0.141302 6 C px 389 0.125933 16 H s 327 0.116534 13 C px 146 0.103596 6 C px 41 0.098510 2 N s 170 0.098429 7 C py 410 -0.098110 18 H s Vector 38 Occ=2.000000D+00 E=-3.248346D-01 MO Center= 1.0D+00, 6.4D-01, 4.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.196377 8 O pz 202 0.169638 8 O pz 95 -0.140811 4 C s 149 0.140216 6 C s 171 0.134076 7 C pz 194 0.130740 8 O pz 332 -0.122161 13 C py 197 -0.115869 8 O py 231 -0.099626 9 C px 116 -0.097319 5 C py Vector 39 Occ=2.000000D+00 E=-3.136804D-01 MO Center= 8.7D-01, 7.3D-01, 4.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.305348 4 C s 149 -0.304352 6 C s 198 -0.217795 8 O pz 202 -0.190021 8 O pz 194 -0.145411 8 O pz 332 -0.145977 13 C py 171 -0.134141 7 C pz 233 0.128607 9 C pz 196 0.122572 8 O px 231 0.102365 9 C px Vector 40 Occ=2.000000D+00 E=-2.937024D-01 MO Center= 1.3D+00, 2.6D-01, 3.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 197 0.235103 8 O py 201 0.182103 8 O py 193 0.159039 8 O py 199 0.156885 8 O s 115 -0.149748 5 C px 88 0.115831 4 C px 143 0.115118 6 C py 142 0.105731 6 C px 111 -0.104746 5 C px 390 0.104776 16 H s Vector 41 Occ=2.000000D+00 E=-2.683103D-01 MO Center= 8.7D-01, 1.9D-01, -7.6D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.205439 6 C s 95 0.203869 4 C s 360 0.175713 14 O pz 197 -0.159181 8 O py 364 0.147616 14 O pz 199 -0.139208 8 O s 170 0.138400 7 C py 116 0.132941 5 C py 361 -0.132303 14 O s 201 -0.128276 8 O py Vector 42 Occ=2.000000D+00 E=-2.398844D-01 MO Center= -2.2D-01, -4.1D-03, -6.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.216667 4 C s 361 -0.210963 14 O s 149 -0.200174 6 C s 359 0.163416 14 O py 360 0.152395 14 O pz 357 -0.139360 14 O s 363 0.133863 14 O py 364 0.131464 14 O pz 420 0.128016 19 H s 355 0.112540 14 O py Vector 43 Occ=2.000000D+00 E=-2.151886D-01 MO Center= 1.0D+00, -5.0D-01, 5.9D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.211483 5 C pz 144 0.174658 6 C pz 198 -0.161804 8 O pz 121 0.153785 5 C pz 202 -0.148843 8 O pz 113 0.132422 5 C pz 148 0.131982 6 C pz 90 0.121677 4 C pz 360 0.111398 14 O pz 140 0.110337 6 C pz Vector 44 Occ=2.000000D+00 E=-1.845324D-01 MO Center= -8.7D-01, 1.7D+00, 3.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 0.375577 10 N s 278 0.258289 11 O py 282 0.243958 11 O py 274 0.177443 11 O py 305 0.168717 12 O py 284 -0.156209 11 O s 304 -0.152717 12 O px 232 -0.150057 9 C py 308 -0.148275 12 O px 309 0.144891 12 O py Vector 45 Occ=2.000000D+00 E=-1.815157D-01 MO Center= -9.0D-01, -2.0D+00, -6.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.318633 2 N s 62 -0.223952 3 O py 66 -0.213473 3 O py 7 -0.166515 1 O px 8 -0.167288 1 O py 11 -0.166311 1 O px 58 -0.153906 3 O py 12 -0.140462 1 O py 9 -0.130499 1 O pz 97 0.121165 4 C py Vector 46 Occ=2.000000D+00 E=-1.771256D-01 MO Center= -9.4D-01, 1.3D+00, 3.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.287886 4 C s 149 -0.274220 6 C s 279 -0.216342 11 O pz 306 0.207034 12 O pz 283 -0.201231 11 O pz 310 0.184019 12 O pz 9 -0.149042 1 O pz 275 -0.145693 11 O pz 302 0.139117 12 O pz 13 -0.136431 1 O pz Vector 47 Occ=2.000000D+00 E=-1.761358D-01 MO Center= -9.8D-01, -1.6D+00, -5.6D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.256230 3 O pz 67 0.233149 3 O pz 9 -0.231130 1 O pz 13 -0.211820 1 O pz 59 0.172551 3 O pz 5 -0.155175 1 O pz 257 0.141201 10 N s 279 0.140231 11 O pz 283 0.132932 11 O pz 41 -0.128042 2 N s Vector 48 Occ=2.000000D+00 E=-1.628768D-01 MO Center= -8.8D-01, -1.4D-01, -9.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 0.240373 14 O px 362 0.223207 14 O px 359 0.188329 14 O py 363 0.182304 14 O py 354 0.162516 14 O px 62 0.151830 3 O py 66 0.136029 3 O py 355 0.127146 14 O py 63 -0.110755 3 O pz 58 0.102340 3 O py Vector 49 Occ=2.000000D+00 E=-1.569042D-01 MO Center= -7.9D-01, 1.5D+00, 5.4D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 0.274553 12 O px 308 0.249090 12 O px 278 0.216225 11 O py 282 0.211238 11 O py 300 0.187267 12 O px 62 -0.164423 3 O py 66 -0.154927 3 O py 274 0.146064 11 O py 309 -0.136347 12 O py 305 -0.128865 12 O py Vector 50 Occ=2.000000D+00 E=-1.519160D-01 MO Center= -7.7D-01, -1.6D+00, -5.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.308799 6 C s 95 0.290284 4 C s 7 -0.261576 1 O px 62 0.244488 3 O py 11 -0.242166 1 O px 66 0.232341 3 O py 3 -0.178740 1 O px 58 0.166054 3 O py 304 0.141012 12 O px 308 0.131833 12 O px Vector 51 Occ=2.000000D+00 E=-1.367935D-01 MO Center= 4.6D-01, 3.6D-01, 2.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 0.205400 9 C pz 198 -0.160001 8 O pz 202 -0.155015 8 O pz 171 0.152522 7 C pz 90 -0.149182 4 C pz 229 0.140066 9 C pz 175 0.133691 7 C pz 221 0.129350 9 C pz 94 -0.119443 4 C pz 117 -0.119785 5 C pz Vector 52 Occ=2.000000D+00 E=-7.859957D-02 MO Center= 3.8D-01, -3.2D-01, 4.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 148 -0.211822 6 C pz 94 0.205660 4 C pz 90 0.201985 4 C pz 144 -0.202384 6 C pz 225 0.162941 9 C pz 229 0.153867 9 C pz 95 0.131574 4 C s 140 -0.129463 6 C pz 152 -0.129003 6 C pz 86 0.128025 4 C pz Vector 53 Occ=0.000000D+00 E= 4.655510D-02 MO Center= 4.2D-02, -1.7D-01, 1.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.262436 5 C pz 175 -0.208909 7 C pz 40 -0.201531 2 N pz 121 0.198699 5 C pz 341 0.183589 13 C pz 36 -0.180065 2 N pz 98 -0.173076 4 C pz 117 0.170059 5 C pz 171 -0.170157 7 C pz 260 0.169580 10 N pz Vector 54 Occ=0.000000D+00 E= 8.071125D-02 MO Center= 4.4D+00, 4.4D-01, 1.3D+00, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 3.960566 16 H s 150 -3.410324 6 C px 95 -3.035362 4 C s 231 -1.632415 9 C px 402 1.307700 17 H s 149 1.157986 6 C s 96 -1.085076 4 C px 176 -0.964186 7 C s 230 -0.929519 9 C s 257 -0.925583 10 N s Vector 55 Occ=0.000000D+00 E= 9.073892D-02 MO Center= -2.7D-01, -1.2D-01, -1.0D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.293687 6 C s 95 -1.063282 4 C s 340 -0.741363 13 C py 422 0.476395 19 H s 412 -0.468335 18 H s 233 -0.441915 9 C pz 152 0.437313 6 C pz 177 -0.423800 7 C px 392 -0.403278 16 H s 178 0.305088 7 C py Vector 56 Occ=0.000000D+00 E= 1.100886D-01 MO Center= 3.6D+00, -1.4D+00, 6.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 4.011377 15 H s 392 3.546615 16 H s 124 3.095813 5 C py 402 -2.493475 17 H s 150 -2.435711 6 C px 149 -2.423528 6 C s 177 2.284439 7 C px 122 -1.614501 5 C s 340 1.518757 13 C py 178 1.317606 7 C py Vector 57 Occ=0.000000D+00 E= 1.258735D-01 MO Center= -1.6D+00, 6.9D-01, -6.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 3.957488 18 H s 95 -3.449826 4 C s 392 -2.970682 16 H s 339 2.924878 13 C px 149 2.528478 6 C s 422 2.067233 19 H s 340 -2.047919 13 C py 150 1.976328 6 C px 338 -1.970785 13 C s 382 1.507026 15 H s Vector 58 Occ=0.000000D+00 E= 1.386964D-01 MO Center= 1.3D+00, -4.2D-01, -2.2D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 6.426245 16 H s 382 -5.643210 15 H s 124 -4.150030 5 C py 150 -3.877006 6 C px 149 -3.115428 6 C s 123 2.380225 5 C px 422 2.192024 19 H s 402 -1.941609 17 H s 340 -1.916611 13 C py 412 -1.835297 18 H s Vector 59 Occ=0.000000D+00 E= 1.452154D-01 MO Center= 3.4D-01, -7.9D-01, 6.5D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 5.478164 15 H s 412 -5.077053 18 H s 392 -4.770691 16 H s 339 -3.947826 13 C px 124 3.641514 5 C py 150 3.241682 6 C px 341 2.118069 13 C pz 123 -2.102654 5 C px 402 2.031927 17 H s 177 -2.017378 7 C px Vector 60 Occ=0.000000D+00 E= 1.671193D-01 MO Center= 6.2D-02, 5.6D-01, 6.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.017389 10 N s 231 5.884944 9 C px 150 5.043660 6 C px 392 -4.013726 16 H s 412 3.508307 18 H s 149 -3.357277 6 C s 338 -3.126095 13 C s 177 -3.094391 7 C px 41 2.894125 2 N s 402 2.700386 17 H s Vector 61 Occ=0.000000D+00 E= 1.712190D-01 MO Center= 8.4D-01, -4.2D-01, -4.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.148008 2 N s 97 2.267168 4 C py 95 -1.707764 4 C s 98 -1.497315 4 C pz 177 -1.409553 7 C px 96 1.299750 4 C px 125 1.302962 5 C pz 382 1.225753 15 H s 341 1.181587 13 C pz 402 1.176785 17 H s Vector 62 Occ=0.000000D+00 E= 1.750718D-01 MO Center= 1.0D+00, -1.3D-01, -5.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.157109 2 N s 97 2.919513 4 C py 340 -2.907981 13 C py 232 2.704587 9 C py 95 -2.109561 4 C s 177 -1.453643 7 C px 422 1.453233 19 H s 14 -1.432137 1 O s 42 1.427931 2 N px 233 -1.314262 9 C pz Vector 63 Occ=0.000000D+00 E= 1.800070D-01 MO Center= 6.3D-01, 1.4D-01, 4.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.200854 6 C s 232 -5.097848 9 C py 95 -4.971773 4 C s 97 -3.987221 4 C py 41 -3.946533 2 N s 257 2.701495 10 N s 233 -2.583504 9 C pz 178 2.526357 7 C py 231 -2.090551 9 C px 338 1.934063 13 C s Vector 64 Occ=0.000000D+00 E= 1.839097D-01 MO Center= 3.1D+00, 5.5D-02, 7.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.035449 4 C s 149 -17.927357 6 C s 150 10.848308 6 C px 392 -8.107431 16 H s 231 7.976313 9 C px 97 7.931774 4 C py 96 5.742183 4 C px 177 5.217105 7 C px 41 5.093471 2 N s 340 4.782015 13 C py Vector 65 Occ=0.000000D+00 E= 2.003061D-01 MO Center= 1.1D+00, -9.0D-01, -7.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 2.111009 6 C px 392 -1.973554 16 H s 177 -1.701642 7 C px 125 -1.629975 5 C pz 149 1.609765 6 C s 341 1.457625 13 C pz 41 -1.432215 2 N s 152 1.308698 6 C pz 230 1.089803 9 C s 412 -1.071703 18 H s Vector 66 Occ=0.000000D+00 E= 2.062845D-01 MO Center= 6.3D-01, -1.4D-01, 1.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.826257 4 C s 232 5.816933 9 C py 257 -5.405469 10 N s 149 -4.850619 6 C s 178 -3.789127 7 C py 341 2.408102 13 C pz 179 -2.381128 7 C pz 412 -2.158206 18 H s 203 1.676872 8 O s 14 -1.651120 1 O s Vector 67 Occ=0.000000D+00 E= 2.107103D-01 MO Center= 2.1D+00, -1.1D+00, 2.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.577806 6 C s 392 -6.088337 16 H s 150 6.039979 6 C px 177 -5.102537 7 C px 382 -4.987203 15 H s 124 -4.296102 5 C py 340 -3.841626 13 C py 122 2.575705 5 C s 230 2.319778 9 C s 258 -2.328882 10 N px Vector 68 Occ=0.000000D+00 E= 2.132134D-01 MO Center= 8.3D-01, 1.2D+00, 4.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.899134 6 C s 95 -4.992858 4 C s 231 -3.254922 9 C px 177 -3.166019 7 C px 179 2.947379 7 C pz 233 -2.571939 9 C pz 311 -2.202466 12 O s 338 2.183132 13 C s 259 1.888134 10 N py 123 -1.722198 5 C px Vector 69 Occ=0.000000D+00 E= 2.180725D-01 MO Center= 7.2D-01, -1.0D-01, 4.4D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 19.892857 4 C s 149 -17.774821 6 C s 178 -9.908955 7 C py 340 6.077501 13 C py 41 -5.855335 2 N s 257 -5.788652 10 N s 232 4.724054 9 C py 230 4.649434 9 C s 123 4.176857 5 C px 150 4.166347 6 C px Vector 70 Occ=0.000000D+00 E= 2.320175D-01 MO Center= -1.1D+00, 5.2D-01, -1.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.014235 4 C s 339 -7.379456 13 C px 340 6.195962 13 C py 149 -5.031926 6 C s 412 -4.886205 18 H s 233 -4.004351 9 C pz 341 3.299705 13 C pz 231 2.657615 9 C px 422 -2.130615 19 H s 338 2.023403 13 C s Vector 71 Occ=0.000000D+00 E= 2.327698D-01 MO Center= 7.3D-01, -4.7D-01, -1.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -6.467194 6 C s 95 6.430273 4 C s 178 -4.546289 7 C py 179 -4.399540 7 C pz 232 4.124457 9 C py 233 4.101438 9 C pz 257 -4.022728 10 N s 123 2.824197 5 C px 97 2.800752 4 C py 41 -2.369229 2 N s Vector 72 Occ=0.000000D+00 E= 2.421191D-01 MO Center= -5.0D-01, 4.2D-01, -7.6D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 7.258770 13 C px 412 7.114594 18 H s 257 -6.527387 10 N s 232 4.052581 9 C py 233 -3.744046 9 C pz 179 3.185307 7 C pz 149 -2.435076 6 C s 284 2.357157 11 O s 178 -2.216632 7 C py 392 -1.816577 16 H s Vector 73 Occ=0.000000D+00 E= 2.434039D-01 MO Center= -2.8D-01, -6.5D-02, 1.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 12.377928 10 N s 232 -9.511217 9 C py 97 -7.766265 4 C py 95 -6.241833 4 C s 41 -5.956408 2 N s 178 5.707769 7 C py 123 -5.517939 5 C px 149 5.486399 6 C s 124 5.238013 5 C py 151 -4.455322 6 C py Vector 74 Occ=0.000000D+00 E= 2.494824D-01 MO Center= 1.4D+00, -7.8D-01, 1.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -39.384343 6 C s 95 38.068843 4 C s 177 13.266746 7 C px 178 -10.701127 7 C py 123 10.223254 5 C px 231 10.188728 9 C px 340 8.730947 13 C py 41 -6.264298 2 N s 257 5.610972 10 N s 341 5.511980 13 C pz Vector 75 Occ=0.000000D+00 E= 2.527434D-01 MO Center= 8.9D-01, -7.7D-01, 9.8D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -9.661712 4 C s 41 9.165392 2 N s 124 -9.042212 5 C py 382 -6.873675 15 H s 149 6.733359 6 C s 340 -6.635741 13 C py 151 5.530265 6 C py 150 -4.873178 6 C px 392 4.017744 16 H s 97 3.771517 4 C py Vector 76 Occ=0.000000D+00 E= 2.586411D-01 MO Center= -7.4D-02, -5.2D-02, 1.8D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -18.960191 6 C s 95 18.523427 4 C s 340 6.848386 13 C py 231 6.491505 9 C px 311 5.059261 12 O s 341 4.791815 13 C pz 177 4.578191 7 C px 233 4.402550 9 C pz 98 -4.042902 4 C pz 257 -3.906851 10 N s Vector 77 Occ=0.000000D+00 E= 2.664861D-01 MO Center= 3.8D-01, -5.9D-01, -2.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.387084 4 C s 149 -13.060892 6 C s 232 10.915182 9 C py 231 10.000565 9 C px 150 9.219518 6 C px 178 -8.791568 7 C py 392 -7.566233 16 H s 233 6.770827 9 C pz 382 6.344100 15 H s 339 -5.769766 13 C px Vector 78 Occ=0.000000D+00 E= 2.683771D-01 MO Center= -5.8D-01, -4.0D-01, -3.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -20.507571 6 C s 95 19.673331 4 C s 340 9.333822 13 C py 233 8.007182 9 C pz 341 -7.535125 13 C pz 98 6.810364 4 C pz 177 6.800243 7 C px 124 4.998901 5 C py 41 4.968468 2 N s 178 -4.934780 7 C py Vector 79 Occ=0.000000D+00 E= 2.703778D-01 MO Center= 1.6D+00, -1.0D+00, -3.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.889777 4 C s 149 -10.771532 6 C s 125 7.571838 5 C pz 98 -6.875244 4 C pz 341 5.665150 13 C pz 152 -5.463382 6 C pz 178 -5.425828 7 C py 232 5.407887 9 C py 179 5.320403 7 C pz 150 4.667055 6 C px Vector 80 Occ=0.000000D+00 E= 2.818679D-01 MO Center= 5.8D-01, -1.5D-01, 3.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -11.190231 6 C s 95 11.023477 4 C s 177 10.757194 7 C px 123 6.586509 5 C px 150 -6.517756 6 C px 96 -5.882898 4 C px 124 4.558726 5 C py 258 4.070696 10 N px 178 -3.468028 7 C py 42 3.395826 2 N px Vector 81 Occ=0.000000D+00 E= 2.890008D-01 MO Center= 1.1D+00, -2.9D-02, 5.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.766403 6 C s 95 -7.040117 4 C s 177 -6.897212 7 C px 392 -6.579532 16 H s 41 6.386586 2 N s 150 6.316672 6 C px 14 -3.902326 1 O s 284 3.614443 11 O s 311 -3.333979 12 O s 203 3.302083 8 O s Vector 82 Occ=0.000000D+00 E= 3.020062D-01 MO Center= -1.1D+00, -1.7D-01, -3.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.487309 4 C s 149 -14.543627 6 C s 340 14.114608 13 C py 257 -10.043449 10 N s 42 -9.932742 2 N px 68 -8.767367 3 O s 284 8.154105 11 O s 96 6.500540 4 C px 341 6.518207 13 C pz 258 6.415729 10 N px Vector 83 Occ=0.000000D+00 E= 3.059388D-01 MO Center= -4.3D-01, -6.0D-02, 2.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -74.277538 6 C s 95 72.874363 4 C s 178 -24.954475 7 C py 231 23.418613 9 C px 177 17.852086 7 C px 232 16.962604 9 C py 340 15.015617 13 C py 123 14.058656 5 C px 233 12.384802 9 C pz 230 9.538470 9 C s Vector 84 Occ=0.000000D+00 E= 3.174463D-01 MO Center= 6.1D-01, 2.9D-01, 2.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.413138 10 N s 232 -8.178286 9 C py 311 -5.732108 12 O s 233 -3.644880 9 C pz 124 -3.532269 5 C py 150 3.239015 6 C px 341 3.073813 13 C pz 259 2.986491 10 N py 392 -2.669854 16 H s 260 2.605525 10 N pz Vector 85 Occ=0.000000D+00 E= 3.226991D-01 MO Center= 2.4D-01, -1.6D-01, -3.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 23.225102 6 C s 95 -17.612068 4 C s 231 -12.865301 9 C px 41 -11.669693 2 N s 97 -9.616763 4 C py 257 -8.648742 10 N s 96 -6.809313 4 C px 150 -5.467532 6 C px 340 -4.169923 13 C py 338 4.002604 13 C s Vector 86 Occ=0.000000D+00 E= 3.281429D-01 MO Center= 2.4D-01, -8.6D-01, 5.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 12.419936 2 N s 97 12.393851 4 C py 232 9.161477 9 C py 257 -7.357998 10 N s 340 -7.365604 13 C py 14 -6.276107 1 O s 43 -5.119229 2 N py 124 -5.062023 5 C py 231 -3.959322 9 C px 177 3.490673 7 C px Vector 87 Occ=0.000000D+00 E= 3.297618D-01 MO Center= -5.1D-02, -3.7D-01, 3.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 17.223383 4 C s 149 -12.481030 6 C s 41 -8.685140 2 N s 257 -6.906672 10 N s 150 5.989590 6 C px 340 6.006867 13 C py 178 -5.183796 7 C py 231 5.055320 9 C px 232 4.738914 9 C py 230 4.253417 9 C s Vector 88 Occ=0.000000D+00 E= 3.403801D-01 MO Center= 9.0D-02, 1.9D-01, -2.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -13.341133 10 N s 97 13.249953 4 C py 232 12.623553 9 C py 41 12.468357 2 N s 149 -11.050954 6 C s 95 10.597346 4 C s 311 6.186719 12 O s 233 5.905896 9 C pz 96 4.977815 4 C px 340 -4.882290 13 C py Vector 89 Occ=0.000000D+00 E= 3.492470D-01 MO Center= -2.0D-01, -5.8D-01, -6.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 6.343921 6 C px 231 5.350899 9 C px 124 -4.198217 5 C py 392 -3.447115 16 H s 258 -3.420242 10 N px 257 3.392271 10 N s 177 -3.217429 7 C px 149 -3.189534 6 C s 284 -3.089547 11 O s 96 2.978208 4 C px Vector 90 Occ=0.000000D+00 E= 3.547106D-01 MO Center= -3.2D-01, -7.0D-02, -5.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.690674 10 N s 340 -4.622330 13 C py 95 -3.337031 4 C s 41 -3.142038 2 N s 149 2.869173 6 C s 98 -1.939766 4 C pz 232 -1.573985 9 C py 150 1.561405 6 C px 43 -1.469922 2 N py 124 -1.386782 5 C py Vector 91 Occ=0.000000D+00 E= 3.620810D-01 MO Center= 1.6D-01, 1.0D-01, -4.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 25.786054 4 C s 149 -23.177852 6 C s 150 10.864830 6 C px 340 10.639325 13 C py 97 8.031906 4 C py 96 7.621769 4 C px 231 7.565143 9 C px 42 -7.078811 2 N px 68 -5.942312 3 O s 41 5.719958 2 N s Vector 92 Occ=0.000000D+00 E= 3.655982D-01 MO Center= -4.9D-01, 5.5D-02, -3.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 8.722684 9 C py 41 8.352081 2 N s 149 -7.249987 6 C s 95 7.029217 4 C s 98 6.676215 4 C pz 97 6.075871 4 C py 178 -5.348603 7 C py 259 -4.336130 10 N py 257 -4.148349 10 N s 311 3.134939 12 O s Vector 93 Occ=0.000000D+00 E= 3.728227D-01 MO Center= 7.5D-02, 8.3D-01, 5.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 14.591804 10 N s 232 -6.809658 9 C py 41 5.694109 2 N s 284 -5.537871 11 O s 231 5.293014 9 C px 178 4.615264 7 C py 179 3.849517 7 C pz 258 -3.516416 10 N px 233 -3.457647 9 C pz 230 -3.089331 9 C s Vector 94 Occ=0.000000D+00 E= 3.800021D-01 MO Center= 1.1D-01, 2.3D-01, -1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 26.338612 6 C s 95 -22.591409 4 C s 177 -12.554925 7 C px 340 -10.799135 13 C py 178 7.903273 7 C py 257 -7.426088 10 N s 123 -6.247451 5 C px 258 -4.915458 10 N px 311 4.627974 12 O s 231 -4.396369 9 C px Vector 95 Occ=0.000000D+00 E= 3.844102D-01 MO Center= 2.6D-01, 8.4D-01, 2.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 11.117895 4 C s 149 -10.516302 6 C s 340 5.874642 13 C py 177 4.601762 7 C px 41 -3.676927 2 N s 311 -3.171911 12 O s 150 3.099216 6 C px 260 2.764413 10 N pz 172 2.203590 7 C s 258 2.124701 10 N px Vector 96 Occ=0.000000D+00 E= 3.900514D-01 MO Center= 1.8D-01, 6.9D-01, 1.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.987744 4 C s 340 8.688928 13 C py 149 -6.749121 6 C s 177 5.616165 7 C px 232 -4.613025 9 C py 341 -3.765862 13 C pz 150 3.346532 6 C px 233 3.130947 9 C pz 339 2.875579 13 C px 392 -2.731769 16 H s Vector 97 Occ=0.000000D+00 E= 3.934781D-01 MO Center= 4.2D-01, -4.2D-02, 3.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.120847 4 C s 149 -6.666154 6 C s 340 5.965523 13 C py 41 4.061738 2 N s 124 4.002636 5 C py 178 -3.930849 7 C py 179 -3.237455 7 C pz 382 3.119301 15 H s 258 3.038743 10 N px 150 2.845074 6 C px Vector 98 Occ=0.000000D+00 E= 3.985141D-01 MO Center= 5.6D-01, -5.4D-01, 3.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.853681 6 C s 124 6.029303 5 C py 150 5.469319 6 C px 382 5.335624 15 H s 123 -5.028245 5 C px 392 -4.266343 16 H s 177 -3.933182 7 C px 95 -3.838044 4 C s 179 3.106200 7 C pz 381 2.881024 15 H s Vector 99 Occ=0.000000D+00 E= 4.046343D-01 MO Center= 2.6D-01, 1.8D-01, 3.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -15.489869 6 C s 95 14.320045 4 C s 257 10.759852 10 N s 177 7.051814 7 C px 97 6.751075 4 C py 150 5.208249 6 C px 98 5.176722 4 C pz 231 4.822214 9 C px 233 4.758142 9 C pz 43 -3.559114 2 N py Vector 100 Occ=0.000000D+00 E= 4.101394D-01 MO Center= 1.3D-01, -3.7D-01, 8.5D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.737256 4 C s 340 12.573476 13 C py 149 -11.829876 6 C s 124 7.019434 5 C py 177 6.942302 7 C px 151 -6.798154 6 C py 41 -6.200701 2 N s 232 -5.660040 9 C py 150 4.905913 6 C px 97 -4.691916 4 C py Vector 101 Occ=0.000000D+00 E= 4.148059D-01 MO Center= 3.0D-02, 7.0D-01, 1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.951401 6 C s 95 -7.067377 4 C s 339 5.961912 13 C px 150 4.344356 6 C px 260 3.608989 10 N pz 412 3.347687 18 H s 311 -3.209775 12 O s 340 -3.179224 13 C py 392 -3.138124 16 H s 177 -2.750517 7 C px Vector 102 Occ=0.000000D+00 E= 4.184447D-01 MO Center= 5.7D-02, -8.2D-01, -1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 11.387253 6 C px 231 11.106667 9 C px 149 -9.523228 6 C s 95 8.012356 4 C s 392 -6.680158 16 H s 257 6.505813 10 N s 124 5.508798 5 C py 338 -5.507496 13 C s 382 4.511984 15 H s 96 4.288793 4 C px Vector 103 Occ=0.000000D+00 E= 4.264797D-01 MO Center= -5.4D-02, -2.1D-02, 1.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 55.374092 4 C s 149 -50.880267 6 C s 178 -19.430406 7 C py 232 19.014826 9 C py 41 -17.926616 2 N s 177 14.172931 7 C px 231 13.193865 9 C px 230 9.222325 9 C s 97 8.672730 4 C py 341 7.321737 13 C pz Vector 104 Occ=0.000000D+00 E= 4.320434D-01 MO Center= -8.2D-02, -5.0D-01, -3.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 11.245059 2 N px 123 8.778471 5 C px 68 7.960957 3 O s 96 -7.723771 4 C px 149 -7.325624 6 C s 43 -7.151270 2 N py 14 -6.756804 1 O s 95 6.675361 4 C s 178 -6.403132 7 C py 232 6.111990 9 C py Vector 105 Occ=0.000000D+00 E= 4.335928D-01 MO Center= -1.8D-01, 1.0D+00, 3.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 32.011851 4 C s 149 -30.676107 6 C s 231 15.856986 9 C px 178 -10.469659 7 C py 258 -10.325464 10 N px 233 10.174733 9 C pz 150 9.356148 6 C px 232 8.135840 9 C py 260 -7.789379 10 N pz 311 7.583357 12 O s Vector 106 Occ=0.000000D+00 E= 4.409179D-01 MO Center= 2.1D-01, -7.5D-01, -1.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 34.498757 6 C s 95 -31.337498 4 C s 177 -14.139837 7 C px 123 -11.102470 5 C px 178 10.416850 7 C py 340 -8.202286 13 C py 233 -8.074498 9 C pz 150 7.381364 6 C px 231 -6.837967 9 C px 392 -6.157347 16 H s Vector 107 Occ=0.000000D+00 E= 4.452560D-01 MO Center= 4.6D-03, -5.7D-01, -3.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 7.214348 4 C pz 203 -6.474707 8 O s 177 6.039912 7 C px 44 -5.639304 2 N pz 150 -5.426053 6 C px 259 -4.146421 10 N py 149 -4.087082 6 C s 340 3.954903 13 C py 341 -3.947485 13 C pz 392 3.704751 16 H s Vector 108 Occ=0.000000D+00 E= 4.472944D-01 MO Center= 8.5D-02, -2.8D-01, 8.5D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.633576 4 C s 149 -6.369221 6 C s 177 4.972553 7 C px 232 4.271392 9 C py 124 3.722130 5 C py 382 3.497183 15 H s 179 3.368385 7 C pz 259 -3.305586 10 N py 203 -2.788488 8 O s 341 2.680444 13 C pz Vector 109 Occ=0.000000D+00 E= 4.556444D-01 MO Center= -3.3D-01, 2.8D-01, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.505854 6 C s 95 -9.610328 4 C s 232 -6.777092 9 C py 233 -6.744919 9 C pz 340 6.766032 13 C py 97 -6.464139 4 C py 257 -5.048888 10 N s 178 4.474998 7 C py 231 -4.428694 9 C px 177 -4.120489 7 C px Vector 110 Occ=0.000000D+00 E= 4.582656D-01 MO Center= 2.8D-01, -1.1D-01, 4.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 18.156690 6 C s 95 -14.000190 4 C s 124 -9.569897 5 C py 203 -8.761158 8 O s 233 -7.910145 9 C pz 340 -7.827340 13 C py 177 -6.569461 7 C px 178 6.027741 7 C py 382 -5.543636 15 H s 338 5.073587 13 C s Vector 111 Occ=0.000000D+00 E= 4.676624D-01 MO Center= -4.7D-01, 4.8D-01, -4.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 -8.992783 13 C px 231 8.178049 9 C px 179 -5.808449 7 C pz 43 4.428789 2 N py 177 -4.398921 7 C px 95 4.152630 4 C s 68 -4.129852 3 O s 259 4.127380 10 N py 340 4.128520 13 C py 258 -4.022254 10 N px Vector 112 Occ=0.000000D+00 E= 4.739905D-01 MO Center= -1.2D-01, -2.3D-02, 1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.236556 4 C s 149 -11.034303 6 C s 258 -7.118317 10 N px 150 6.634106 6 C px 42 -6.484373 2 N px 96 6.087865 4 C px 231 6.071587 9 C px 151 -5.508906 6 C py 284 -5.448708 11 O s 123 -5.308502 5 C px Vector 113 Occ=0.000000D+00 E= 4.795802D-01 MO Center= -3.4D-01, 4.1D-01, 3.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.197424 4 C s 232 -9.055808 9 C py 149 -8.033498 6 C s 259 8.052892 10 N py 340 7.366552 13 C py 177 5.524549 7 C px 311 -4.134122 12 O s 338 3.931217 13 C s 43 -3.866144 2 N py 341 3.607452 13 C pz Vector 114 Occ=0.000000D+00 E= 4.845088D-01 MO Center= -7.2D-01, -2.5D-02, -3.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -58.265541 6 C s 95 56.229218 4 C s 231 26.333894 9 C px 340 17.225680 13 C py 178 -16.888131 7 C py 150 11.487470 6 C px 232 10.312953 9 C py 177 9.984940 7 C px 338 -8.643821 13 C s 233 7.775490 9 C pz Vector 115 Occ=0.000000D+00 E= 4.863379D-01 MO Center= 5.4D-01, 1.3D+00, 5.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 178 10.642097 7 C py 95 -9.504974 4 C s 149 8.019400 6 C s 203 -6.942128 8 O s 232 -6.568783 9 C py 123 -4.613409 5 C px 124 4.359794 5 C py 230 -3.960213 9 C s 257 3.672184 10 N s 382 3.202377 15 H s Vector 116 Occ=0.000000D+00 E= 4.951648D-01 MO Center= -1.5D-01, -1.7D-01, -3.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 9.824614 6 C s 95 -7.331195 4 C s 203 6.556895 8 O s 42 -4.481209 2 N px 124 -4.237582 5 C py 177 -4.256842 7 C px 341 -3.904012 13 C pz 340 -3.859408 13 C py 401 -3.816362 17 H s 98 3.639314 4 C pz Vector 117 Occ=0.000000D+00 E= 5.071557D-01 MO Center= -2.6D-01, -4.8D-01, -5.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.027103 2 N py 340 7.003455 13 C py 14 6.539863 1 O s 421 -5.274841 19 H s 95 4.967678 4 C s 97 -4.814143 4 C py 260 4.516800 10 N pz 41 -4.373747 2 N s 149 -3.838359 6 C s 232 -3.625997 9 C py Vector 118 Occ=0.000000D+00 E= 5.113772D-01 MO Center= -4.1D-01, -6.0D-01, -6.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 28.587065 4 C s 149 -28.255376 6 C s 177 11.590784 7 C px 232 10.998354 9 C py 97 10.564085 4 C py 43 -7.815949 2 N py 178 -7.440191 7 C py 233 6.539845 9 C pz 14 -5.273657 1 O s 123 5.206084 5 C px Vector 119 Occ=0.000000D+00 E= 5.182295D-01 MO Center= 1.8D-01, 2.0D-02, -4.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 9.210695 13 C py 97 -6.905842 4 C py 203 -6.534583 8 O s 96 -5.790833 4 C px 68 5.633049 3 O s 41 -5.596765 2 N s 42 5.550315 2 N px 124 5.101598 5 C py 232 -4.843388 9 C py 177 4.816298 7 C px Vector 120 Occ=0.000000D+00 E= 5.345020D-01 MO Center= 2.8D-01, 1.3D+00, 6.1D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 27.916456 4 C s 149 -23.458089 6 C s 257 -18.008081 10 N s 232 16.001354 9 C py 178 -11.088524 7 C py 259 -9.125423 10 N py 311 8.583333 12 O s 233 8.291921 9 C pz 150 6.462101 6 C px 41 -6.349938 2 N s Vector 121 Occ=0.000000D+00 E= 5.429951D-01 MO Center= 8.5D-02, 1.8D-02, 1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 19.414108 4 C s 149 -18.979834 6 C s 257 -10.419103 10 N s 340 8.721694 13 C py 41 8.328439 2 N s 284 6.320609 11 O s 178 -6.231102 7 C py 177 5.979831 7 C px 68 -5.674333 3 O s 232 5.538317 9 C py Vector 122 Occ=0.000000D+00 E= 5.463707D-01 MO Center= -1.8D-01, -6.5D-01, -7.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -39.673315 6 C s 95 39.401627 4 C s 231 12.219579 9 C px 178 -12.019578 7 C py 232 11.744490 9 C py 177 11.561585 7 C px 341 8.422282 13 C pz 233 7.604016 9 C pz 365 7.640615 14 O s 123 6.517856 5 C px Vector 123 Occ=0.000000D+00 E= 5.547949D-01 MO Center= -7.2D-01, -3.2D-01, -2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 21.857233 2 N s 14 -9.327075 1 O s 68 -8.329221 3 O s 257 6.777628 10 N s 95 -6.373442 4 C s 284 -5.896254 11 O s 149 4.576248 6 C s 311 -3.903276 12 O s 96 3.739824 4 C px 341 -3.718806 13 C pz Vector 124 Occ=0.000000D+00 E= 5.583156D-01 MO Center= -1.1D+00, -1.8D-01, -4.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 17.022847 10 N s 41 14.507867 2 N s 232 -10.351918 9 C py 178 7.491847 7 C py 95 -7.359114 4 C s 284 -7.148207 11 O s 97 7.054870 4 C py 339 6.497815 13 C px 68 -5.904559 3 O s 42 -5.039768 2 N px Vector 125 Occ=0.000000D+00 E= 5.731993D-01 MO Center= -3.8D-01, 1.1D+00, -6.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 15.476287 14 O s 149 -13.119564 6 C s 257 11.464369 10 N s 95 10.585325 4 C s 231 8.369584 9 C px 421 -8.233554 19 H s 258 -6.225880 10 N px 284 -6.022779 11 O s 340 -5.397654 13 C py 338 -4.799817 13 C s Vector 126 Occ=0.000000D+00 E= 5.811263D-01 MO Center= -3.8D-01, 3.7D-01, -1.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 28.340310 10 N s 41 -17.789843 2 N s 232 -13.124970 9 C py 284 -12.624685 11 O s 311 -10.779571 12 O s 14 10.078701 1 O s 97 -9.387578 4 C py 259 5.547709 10 N py 43 5.103872 2 N py 68 4.398708 3 O s Vector 127 Occ=0.000000D+00 E= 5.996694D-01 MO Center= 3.5D-01, -2.3D-01, 2.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -36.798061 6 C s 95 35.836987 4 C s 41 -16.833667 2 N s 178 -12.462144 7 C py 232 11.603492 9 C py 231 10.973457 9 C px 68 8.633338 3 O s 177 8.141053 7 C px 311 7.806205 12 O s 233 6.210566 9 C pz Vector 128 Occ=0.000000D+00 E= 6.223042D-01 MO Center= 1.1D+00, -2.8D-01, 1.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 12.929575 6 C s 95 -11.342582 4 C s 284 6.443977 11 O s 68 -5.849921 3 O s 232 -5.583320 9 C py 14 5.335304 1 O s 43 4.968936 2 N py 311 -4.849406 12 O s 178 4.736189 7 C py 97 -4.662987 4 C py Vector 129 Occ=0.000000D+00 E= 6.377529D-01 MO Center= 5.2D-01, -2.4D-01, 3.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -12.647795 12 O s 149 -12.171839 6 C s 68 12.059671 3 O s 42 9.800914 2 N px 257 9.564385 10 N s 95 9.353126 4 C s 177 7.958670 7 C px 258 7.593172 10 N px 14 -7.420265 1 O s 123 6.161171 5 C px Vector 130 Occ=0.000000D+00 E= 6.441584D-01 MO Center= 7.2D-01, 8.1D-01, 4.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 15.675930 12 O s 284 -11.950745 11 O s 258 -9.591035 10 N px 260 -8.148450 10 N pz 340 -7.637903 13 C py 97 7.054578 4 C py 41 6.236060 2 N s 259 -5.959624 10 N py 232 5.469364 9 C py 401 -4.316169 17 H s Vector 131 Occ=0.000000D+00 E= 6.483851D-01 MO Center= 5.7D-01, -8.8D-01, 1.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.616251 3 O s 150 9.618320 6 C px 42 7.879712 2 N px 14 -7.006937 1 O s 392 -6.447039 16 H s 43 -6.355513 2 N py 41 -6.102532 2 N s 145 -5.600202 6 C s 118 5.571934 5 C s 172 5.468041 7 C s Vector 132 Occ=0.000000D+00 E= 6.636540D-01 MO Center= 5.6D-01, 2.0D-01, -2.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 6.544540 13 C py 257 5.359137 10 N s 95 5.204774 4 C s 149 -4.997607 6 C s 68 -4.787009 3 O s 150 4.791152 6 C px 42 -4.553209 2 N px 41 4.264371 2 N s 311 -3.841807 12 O s 96 3.246464 4 C px Vector 133 Occ=0.000000D+00 E= 6.753003D-01 MO Center= 5.8D-01, -1.5D-01, 9.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 7.612785 11 O s 340 -7.544409 13 C py 257 -6.159272 10 N s 14 -5.790773 1 O s 149 5.102631 6 C s 97 4.973339 4 C py 43 -4.872792 2 N py 68 4.572872 3 O s 232 4.422901 9 C py 42 4.296238 2 N px Vector 134 Occ=0.000000D+00 E= 6.818780D-01 MO Center= 6.1D-02, 4.0D-01, 4.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 26.430620 4 C s 149 -26.332141 6 C s 311 -13.596615 12 O s 284 13.402918 11 O s 68 -11.336954 3 O s 340 11.371052 13 C py 14 10.957579 1 O s 178 -10.334992 7 C py 42 -9.676520 2 N px 258 9.577097 10 N px Vector 135 Occ=0.000000D+00 E= 6.869387D-01 MO Center= 4.4D-01, -1.0D+00, -2.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 16.130631 1 O s 149 14.117851 6 C s 95 -12.763408 4 C s 68 -12.317859 3 O s 42 -10.581789 2 N px 43 9.592422 2 N py 232 -6.465134 9 C py 123 -6.290435 5 C px 178 6.313748 7 C py 97 -5.935306 4 C py Vector 136 Occ=0.000000D+00 E= 6.961773D-01 MO Center= 2.6D-01, -6.1D-01, -1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -17.405612 6 C s 95 16.498783 4 C s 97 8.183753 4 C py 14 -8.059546 1 O s 41 6.086735 2 N s 232 5.848265 9 C py 421 -5.496153 19 H s 178 -5.163892 7 C py 123 4.824542 5 C px 231 4.652522 9 C px Vector 137 Occ=0.000000D+00 E= 7.003344D-01 MO Center= 1.1D+00, -5.2D-01, 1.8D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.207483 2 N s 149 -6.315801 6 C s 95 6.212358 4 C s 232 5.694772 9 C py 97 5.009976 4 C py 257 -4.833576 10 N s 311 4.059680 12 O s 98 3.893845 4 C pz 233 3.259915 9 C pz 96 3.200923 4 C px Vector 138 Occ=0.000000D+00 E= 7.107274D-01 MO Center= 4.1D-01, 5.2D-01, 3.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.340816 6 C s 95 -9.219896 4 C s 41 -8.088321 2 N s 257 -5.080017 10 N s 97 -4.853168 4 C py 177 -4.734814 7 C px 336 -3.926312 13 C py 68 3.398661 3 O s 284 3.296067 11 O s 340 -3.135832 13 C py Vector 139 Occ=0.000000D+00 E= 7.205145D-01 MO Center= 4.2D-01, -5.8D-01, 1.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 -6.958943 13 C py 41 6.569656 2 N s 95 -6.232881 4 C s 14 -5.822685 1 O s 311 4.815560 12 O s 43 -4.776105 2 N py 97 4.303340 4 C py 258 -4.297922 10 N px 177 -3.912422 7 C px 149 3.650644 6 C s Vector 140 Occ=0.000000D+00 E= 7.235662D-01 MO Center= 1.0D+00, 3.4D-01, 4.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 231 6.116731 9 C px 118 -5.352789 5 C s 177 -4.106018 7 C px 258 -3.945482 10 N px 145 3.518393 6 C s 150 3.518916 6 C px 120 -3.050789 5 C py 147 -3.040180 6 C py 257 3.023834 10 N s 96 2.967348 4 C px Vector 141 Occ=0.000000D+00 E= 7.470861D-01 MO Center= 1.9D-01, -1.4D-01, 1.9D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.683901 4 C s 149 -18.656392 6 C s 340 9.243377 13 C py 257 -8.915686 10 N s 177 7.834702 7 C px 284 5.661256 11 O s 178 -5.568618 7 C py 232 4.680610 9 C py 41 -4.384491 2 N s 258 4.125501 10 N px Vector 142 Occ=0.000000D+00 E= 7.530393D-01 MO Center= 1.0D+00, -3.6D-01, 1.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.678201 1 O s 95 5.505945 4 C s 149 -4.725707 6 C s 42 -4.294042 2 N px 172 -4.222487 7 C s 124 4.003053 5 C py 43 3.682606 2 N py 91 3.675797 4 C s 68 -3.622706 3 O s 147 3.530572 6 C py Vector 143 Occ=0.000000D+00 E= 7.594089D-01 MO Center= 1.3D-02, -4.9D-02, -2.1D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.865973 4 C s 149 -12.721350 6 C s 340 9.308201 13 C py 68 -5.729639 3 O s 14 4.910685 1 O s 42 -4.747106 2 N px 177 3.967395 7 C px 231 3.846967 9 C px 150 3.220863 6 C px 339 -3.207353 13 C px Vector 144 Occ=0.000000D+00 E= 7.774437D-01 MO Center= 7.6D-02, -9.0D-02, -2.8D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.904263 4 C s 149 -14.526542 6 C s 284 8.185352 11 O s 177 8.044318 7 C px 41 -7.374090 2 N s 311 -6.678011 12 O s 340 6.619135 13 C py 258 6.148347 10 N px 260 5.264876 10 N pz 150 -4.734096 6 C px Vector 145 Occ=0.000000D+00 E= 7.900258D-01 MO Center= -2.8D-01, -2.2D-01, 1.6D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.090195 6 C s 95 -6.054766 4 C s 411 -5.769659 18 H s 97 4.926176 4 C py 233 -4.766737 9 C pz 41 4.596460 2 N s 177 -4.542523 7 C px 340 -4.311839 13 C py 339 -3.859394 13 C px 232 -3.790229 9 C py Vector 146 Occ=0.000000D+00 E= 7.981974D-01 MO Center= -1.0D-01, 1.8D-01, -1.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.726803 10 N s 233 4.339173 9 C pz 260 -4.048422 10 N pz 149 -3.989357 6 C s 259 -3.743933 10 N py 338 -3.352697 13 C s 228 -3.319222 9 C py 284 -3.332078 11 O s 341 -3.234613 13 C pz 172 -2.843449 7 C s Vector 147 Occ=0.000000D+00 E= 8.052964D-01 MO Center= 5.5D-01, -6.5D-01, 1.6D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.147226 10 N s 41 4.586217 2 N s 227 4.415897 9 C px 232 -3.394999 9 C py 411 -2.876742 18 H s 93 2.797459 4 C py 172 -2.798668 7 C s 341 2.678127 13 C pz 421 -2.670897 19 H s 231 2.632459 9 C px Vector 148 Occ=0.000000D+00 E= 8.106760D-01 MO Center= 9.0D-01, -7.8D-01, -4.4D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.162440 2 N s 97 6.635515 4 C py 124 -5.540024 5 C py 340 -4.888725 13 C py 381 -4.090881 15 H s 14 -3.701905 1 O s 150 -3.714706 6 C px 123 3.681596 5 C px 232 3.293514 9 C py 151 3.251960 6 C py Vector 149 Occ=0.000000D+00 E= 8.272802D-01 MO Center= 6.4D-01, -5.3D-01, 1.4D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.412949 10 N s 124 -5.757595 5 C py 381 -4.770763 15 H s 120 -4.205018 5 C py 365 -3.249116 14 O s 41 3.210519 2 N s 382 -3.154435 15 H s 226 3.111195 9 C s 123 3.021343 5 C px 232 -2.836447 9 C py Vector 150 Occ=0.000000D+00 E= 8.312985D-01 MO Center= -1.4D-01, -7.1D-02, -4.7D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.958859 13 C s 257 3.027938 10 N s 227 2.912898 9 C px 172 -2.249030 7 C s 411 -1.945690 18 H s 150 -1.902878 6 C px 253 1.858000 10 N s 120 -1.741059 5 C py 381 -1.670758 15 H s 92 1.598916 4 C px Vector 151 Occ=0.000000D+00 E= 8.450886D-01 MO Center= 8.9D-01, -4.1D-01, -4.1D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 10.134596 6 C px 95 8.877747 4 C s 149 -6.736156 6 C s 146 5.393815 6 C px 392 -5.336663 16 H s 123 -5.269520 5 C px 42 -5.151636 2 N px 145 -5.023147 6 C s 391 -4.791782 16 H s 93 -4.725821 4 C py Vector 152 Occ=0.000000D+00 E= 8.570123D-01 MO Center= 1.7D+00, 4.9D-01, 5.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 9.621838 6 C px 95 8.154634 4 C s 231 8.027184 9 C px 149 -6.521005 6 C s 145 4.765153 6 C s 392 -4.189665 16 H s 391 -4.058418 16 H s 258 -3.479107 10 N px 96 3.254364 4 C px 177 -3.081638 7 C px Vector 153 Occ=0.000000D+00 E= 8.746021D-01 MO Center= 1.2D+00, 7.3D-01, 7.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.465831 10 N s 95 -4.102629 4 C s 150 -3.588323 6 C px 259 -3.010847 10 N py 97 -2.946494 4 C py 124 2.960452 5 C py 149 2.945295 6 C s 258 2.691983 10 N px 228 -2.570928 9 C py 253 2.508305 10 N s Vector 154 Occ=0.000000D+00 E= 8.854015D-01 MO Center= 6.2D-01, 1.1D-01, 4.4D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.868760 6 C s 41 5.384460 2 N s 227 -4.917503 9 C px 365 -4.382376 14 O s 173 -4.330595 7 C px 68 -3.158980 3 O s 95 3.077905 4 C s 229 -2.959142 9 C pz 336 -2.541481 13 C py 97 2.336557 4 C py Vector 155 Occ=0.000000D+00 E= 9.007721D-01 MO Center= 1.4D+00, -7.3D-01, 2.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.081176 6 C s 119 -5.532072 5 C px 147 -5.558211 6 C py 124 -3.990792 5 C py 92 -3.428001 4 C px 284 -3.220408 11 O s 118 -3.133220 5 C s 336 2.964873 13 C py 258 -2.946821 10 N px 174 -2.872749 7 C py Vector 156 Occ=0.000000D+00 E= 9.072715D-01 MO Center= 9.3D-01, -3.4D-01, 6.5D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 12.220297 6 C s 95 -10.725761 4 C s 227 -8.307602 9 C px 118 7.482753 5 C s 257 -6.885092 10 N s 177 -6.639522 7 C px 173 -6.600995 7 C px 147 5.530263 6 C py 91 -5.165164 4 C s 203 5.024225 8 O s Vector 157 Occ=0.000000D+00 E= 9.280974D-01 MO Center= 7.8D-01, 7.3D-01, 4.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.848137 10 N s 226 -7.610771 9 C s 95 -7.211439 4 C s 232 -6.511201 9 C py 149 4.928877 6 C s 311 -4.417189 12 O s 233 -2.960535 9 C pz 97 -2.865885 4 C py 178 2.668706 7 C py 145 2.330679 6 C s Vector 158 Occ=0.000000D+00 E= 9.352743D-01 MO Center= 1.1D+00, -4.3D-01, 7.9D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -16.815017 6 C s 95 16.049037 4 C s 118 10.963026 5 C s 257 7.693524 10 N s 231 7.398016 9 C px 150 7.289718 6 C px 92 -6.527397 4 C px 172 -6.180866 7 C s 226 -5.379149 9 C s 334 -4.714855 13 C s Vector 159 Occ=0.000000D+00 E= 9.474529D-01 MO Center= -8.0D-02, -3.5D-01, -5.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.612014 4 C s 149 -14.273344 6 C s 41 -10.132119 2 N s 118 7.907024 5 C s 92 -7.490041 4 C px 91 5.889403 4 C s 336 5.293145 13 C py 145 -5.253802 6 C s 43 -4.817283 2 N py 178 -4.772731 7 C py Vector 160 Occ=0.000000D+00 E= 9.678212D-01 MO Center= 8.9D-01, 2.4D-01, 4.6D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.023218 4 C s 149 -7.092682 6 C s 91 6.537051 4 C s 172 6.234983 7 C s 41 -5.707168 2 N s 177 5.332472 7 C px 203 -4.916935 8 O s 228 -3.713022 9 C py 226 -3.549629 9 C s 119 3.018381 5 C px Vector 161 Occ=0.000000D+00 E= 9.740062D-01 MO Center= 3.5D-01, -1.2D+00, -2.7D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 9.831784 2 N s 91 -9.022923 4 C s 93 6.929227 4 C py 119 -4.994124 5 C px 334 -4.435806 13 C s 97 4.127852 4 C py 92 -4.019025 4 C px 118 3.758873 5 C s 258 -3.252961 10 N px 145 3.228976 6 C s Vector 162 Occ=0.000000D+00 E= 9.837965D-01 MO Center= 4.1D-01, 4.7D-02, 1.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 12.396741 9 C s 95 8.358037 4 C s 149 -7.115489 6 C s 172 -5.845892 7 C s 173 5.556425 7 C px 91 5.462839 4 C s 232 4.691443 9 C py 257 -4.378743 10 N s 93 4.281820 4 C py 231 4.042338 9 C px Vector 163 Occ=0.000000D+00 E= 9.913735D-01 MO Center= 1.2D+00, 4.0D-02, 2.8D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 173 10.358524 7 C px 95 -9.052900 4 C s 149 7.568491 6 C s 91 -7.310736 4 C s 147 -7.313813 6 C py 203 -6.897190 8 O s 172 6.080196 7 C s 119 -5.998400 5 C px 93 5.844071 4 C py 145 -5.675323 6 C s Vector 164 Occ=0.000000D+00 E= 1.005854D+00 MO Center= 5.5D-02, 7.4D-01, 2.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.036205 6 C s 228 -7.799271 9 C py 118 -6.692427 5 C s 174 6.454926 7 C py 334 -4.973923 13 C s 95 -4.499302 4 C s 149 4.341167 6 C s 92 3.925210 4 C px 229 -3.424103 9 C pz 203 -3.331151 8 O s Vector 165 Occ=0.000000D+00 E= 1.013345D+00 MO Center= 1.1D-01, -1.9D-01, -2.8D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.484132 13 C s 118 -5.472648 5 C s 257 -4.771331 10 N s 92 4.739794 4 C px 232 4.279407 9 C py 93 -3.561825 4 C py 336 -3.317135 13 C py 340 -3.213826 13 C py 339 -3.090194 13 C px 41 -3.026438 2 N s Vector 166 Occ=0.000000D+00 E= 1.018990D+00 MO Center= -2.1D-01, -9.7D-01, -4.0D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -18.333454 6 C s 95 18.164275 4 C s 177 5.894587 7 C px 41 -5.855721 2 N s 178 -5.194528 7 C py 231 5.105893 9 C px 91 4.977493 4 C s 93 -4.314675 4 C py 118 3.679788 5 C s 123 3.673711 5 C px Vector 167 Occ=0.000000D+00 E= 1.027461D+00 MO Center= -6.7D-01, -7.6D-02, 9.2D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -16.357031 6 C s 95 15.494369 4 C s 231 6.351297 9 C px 232 5.253379 9 C py 178 -4.430690 7 C py 177 4.323725 7 C px 97 3.420398 4 C py 98 3.296013 4 C pz 150 3.099756 6 C px 259 -3.047008 10 N py Vector 168 Occ=0.000000D+00 E= 1.030045D+00 MO Center= 9.9D-02, 9.3D-01, 1.1D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 13.841243 6 C s 95 -11.281792 4 C s 257 -7.937374 10 N s 177 -6.652990 7 C px 174 -5.334475 7 C py 203 5.342161 8 O s 340 -4.757646 13 C py 226 4.622681 9 C s 231 -3.681878 9 C px 233 -3.584626 9 C pz Vector 169 Occ=0.000000D+00 E= 1.054839D+00 MO Center= 1.5D-01, 5.9D-01, 6.6D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.494967 7 C s 203 -7.124669 8 O s 174 5.965033 7 C py 227 -4.369234 9 C px 95 3.966548 4 C s 229 -2.846446 9 C pz 175 2.480044 7 C pz 149 -2.413054 6 C s 228 -2.342512 9 C py 145 2.124905 6 C s Vector 170 Occ=0.000000D+00 E= 1.069764D+00 MO Center= -2.3D-01, -9.9D-01, -1.8D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.070694 2 N s 226 7.285344 9 C s 172 -5.843602 7 C s 95 -5.271936 4 C s 149 5.011335 6 C s 68 -4.240343 3 O s 173 3.344775 7 C px 340 3.266587 13 C py 145 2.874304 6 C s 284 2.788108 11 O s Vector 171 Occ=0.000000D+00 E= 1.090865D+00 MO Center= 2.7D-01, 9.6D-01, 3.9D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.606982 10 N s 226 5.987094 9 C s 95 -4.624006 4 C s 334 -4.090310 13 C s 149 3.763253 6 C s 365 -3.589898 14 O s 311 -3.099223 12 O s 145 2.912899 6 C s 228 -2.829970 9 C py 337 -2.692798 13 C pz Vector 172 Occ=0.000000D+00 E= 1.095856D+00 MO Center= 4.8D-01, -5.0D-01, -3.2D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.871089 4 C s 149 -11.066663 6 C s 91 -8.463798 4 C s 334 7.741125 13 C s 41 -7.409200 2 N s 178 -5.242348 7 C py 231 4.011508 9 C px 93 -3.944180 4 C py 120 3.911872 5 C py 232 3.924360 9 C py Vector 173 Occ=0.000000D+00 E= 1.115124D+00 MO Center= 5.7D-01, 6.8D-01, 3.2D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.387860 6 C s 118 -8.089637 5 C s 174 6.392894 7 C py 257 6.371342 10 N s 91 5.894525 4 C s 173 -5.775117 7 C px 227 -4.362935 9 C px 334 -4.243227 13 C s 284 -4.180615 11 O s 340 -4.023096 13 C py Vector 174 Occ=0.000000D+00 E= 1.127420D+00 MO Center= 4.1D-01, -1.7D-01, 2.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 8.029795 5 C s 95 7.444513 4 C s 149 -7.353436 6 C s 91 -5.846303 4 C s 92 -3.766632 4 C px 119 -3.770380 5 C px 41 -3.370335 2 N s 340 3.211916 13 C py 145 -3.181707 6 C s 177 2.806711 7 C px Vector 175 Occ=0.000000D+00 E= 1.139055D+00 MO Center= 7.8D-01, -2.4D-01, 6.3D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 13.451786 6 C s 172 -12.802697 7 C s 226 10.080257 9 C s 118 -9.108610 5 C s 91 8.941014 4 C s 146 -7.982722 6 C px 95 7.582359 4 C s 174 7.007796 7 C py 149 -6.879304 6 C s 334 -6.732320 13 C s Vector 176 Occ=0.000000D+00 E= 1.156450D+00 MO Center= 2.8D-01, 6.3D-01, 1.2D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.944005 4 C s 149 -14.911541 6 C s 172 -11.282542 7 C s 226 9.559879 9 C s 118 -6.186324 5 C s 91 6.030238 4 C s 178 -6.026092 7 C py 173 5.268375 7 C px 231 5.044459 9 C px 340 4.949677 13 C py Vector 177 Occ=0.000000D+00 E= 1.160825D+00 MO Center= -7.6D-02, -4.5D-02, -5.3D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 9.469748 13 C s 227 7.237760 9 C px 172 -6.383999 7 C s 173 4.280111 7 C px 174 -4.186319 7 C py 118 3.863069 5 C s 229 3.742238 9 C pz 145 -3.598788 6 C s 336 3.057004 13 C py 91 -3.001444 4 C s Vector 178 Occ=0.000000D+00 E= 1.191542D+00 MO Center= -2.8D-01, 3.9D-01, -4.5D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 13.314151 9 C s 172 -10.476567 7 C s 334 -5.298340 13 C s 173 4.815842 7 C px 91 4.714192 4 C s 95 -4.657210 4 C s 227 4.472952 9 C px 335 -4.462051 13 C px 149 3.286346 6 C s 118 -3.163493 5 C s Vector 179 Occ=0.000000D+00 E= 1.203928D+00 MO Center= 9.0D-03, -3.1D-01, -9.5D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 6.147390 6 C s 172 -3.999377 7 C s 311 -3.587114 12 O s 91 3.178310 4 C s 149 -3.037977 6 C s 95 3.011828 4 C s 257 2.929261 10 N s 334 -2.921616 13 C s 226 2.865878 9 C s 336 2.828880 13 C py Vector 180 Occ=0.000000D+00 E= 1.214799D+00 MO Center= -1.0D-01, 7.4D-02, -1.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -11.149813 6 C s 118 11.076557 5 C s 120 4.359149 5 C py 92 -3.982081 4 C px 146 3.986740 6 C px 336 3.604232 13 C py 174 -3.194118 7 C py 41 -3.029519 2 N s 253 3.005764 10 N s 227 2.545002 9 C px Vector 181 Occ=0.000000D+00 E= 1.224173D+00 MO Center= -8.7D-02, -5.5D-01, -9.1D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.176191 4 C s 149 -12.876369 6 C s 118 10.803255 5 C s 91 -9.928882 4 C s 145 -8.137770 6 C s 41 -6.521222 2 N s 120 5.011425 5 C py 231 4.731993 9 C px 178 -4.682537 7 C py 226 4.048731 9 C s Vector 182 Occ=0.000000D+00 E= 1.225712D+00 MO Center= -4.8D-01, -5.9D-01, -9.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -10.367087 6 C s 95 9.943296 4 C s 37 -5.391631 2 N s 145 -5.034361 6 C s 177 4.836590 7 C px 118 4.233422 5 C s 340 3.966165 13 C py 14 3.387253 1 O s 41 -3.123250 2 N s 124 3.096450 5 C py Vector 183 Occ=0.000000D+00 E= 1.235935D+00 MO Center= -2.5D-01, 1.5D-01, 1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.777465 4 C s 172 -5.581344 7 C s 149 -5.516142 6 C s 334 4.665496 13 C s 226 3.277876 9 C s 340 3.214499 13 C py 145 3.014671 6 C s 311 -2.998466 12 O s 118 -2.956784 5 C s 365 -2.392527 14 O s Vector 184 Occ=0.000000D+00 E= 1.242308D+00 MO Center= 4.2D-01, 6.3D-01, 5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.932285 4 C s 311 3.466287 12 O s 334 -3.157446 13 C s 95 2.753917 4 C s 149 -2.724062 6 C s 14 2.607491 1 O s 203 -2.607838 8 O s 93 2.576353 4 C py 227 2.526157 9 C px 118 -2.494453 5 C s Vector 185 Occ=0.000000D+00 E= 1.252683D+00 MO Center= 7.3D-01, 8.9D-01, 4.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -14.795990 6 C s 95 14.332167 4 C s 172 -9.127311 7 C s 178 -8.381816 7 C py 232 7.827943 9 C py 257 -4.551922 10 N s 231 4.376281 9 C px 365 4.186204 14 O s 203 4.148520 8 O s 145 3.624444 6 C s Vector 186 Occ=0.000000D+00 E= 1.255073D+00 MO Center= -4.5D-01, -1.2D+00, -3.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.385074 6 C s 118 -9.097982 5 C s 91 8.639594 4 C s 149 -7.263307 6 C s 95 6.201024 4 C s 334 -5.972589 13 C s 37 -4.186603 2 N s 172 -3.751346 7 C s 146 -3.589684 6 C px 231 3.445403 9 C px Vector 187 Occ=0.000000D+00 E= 1.256109D+00 MO Center= -2.7D-01, -1.0D+00, -3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -9.838963 5 C s 91 9.307604 4 C s 145 7.582984 6 C s 172 -3.809086 7 C s 340 3.604257 13 C py 146 -3.442516 6 C px 334 -3.338903 13 C s 120 -3.244459 5 C py 92 3.219071 4 C px 95 3.160051 4 C s Vector 188 Occ=0.000000D+00 E= 1.264888D+00 MO Center= -2.4D-01, -4.9D-01, -3.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 5.817194 9 C s 173 5.119416 7 C px 149 -4.612295 6 C s 227 4.497673 9 C px 95 4.036750 4 C s 177 3.868536 7 C px 92 -3.613135 4 C px 203 -3.363362 8 O s 257 3.319977 10 N s 172 -3.049546 7 C s Vector 189 Occ=0.000000D+00 E= 1.277336D+00 MO Center= 4.4D-01, 2.0D-01, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.872850 6 C s 149 -5.864501 6 C s 95 5.450588 4 C s 118 -5.326858 5 C s 119 -5.026467 5 C px 203 -4.379885 8 O s 174 4.327759 7 C py 68 4.288574 3 O s 120 -4.197608 5 C py 14 -4.051382 1 O s Vector 190 Occ=0.000000D+00 E= 1.279843D+00 MO Center= 8.8D-01, 6.2D-01, 4.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -15.347236 6 C s 95 14.391609 4 C s 231 6.582349 9 C px 14 4.795679 1 O s 178 -4.768085 7 C py 233 4.718378 9 C pz 179 -4.166205 7 C pz 145 -4.132032 6 C s 340 4.014051 13 C py 365 3.848542 14 O s Vector 191 Occ=0.000000D+00 E= 1.287163D+00 MO Center= -1.9D-01, 5.3D-02, 1.5D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.982128 4 C s 149 -15.004018 6 C s 145 8.667497 6 C s 340 6.078937 13 C py 178 -5.305416 7 C py 284 5.068090 11 O s 91 -4.871596 4 C s 257 -4.864911 10 N s 68 3.917323 3 O s 120 -3.895503 5 C py Vector 192 Occ=0.000000D+00 E= 1.305909D+00 MO Center= -5.0D-01, 1.2D-01, -1.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -13.056140 6 C s 95 12.682442 4 C s 226 -7.432556 9 C s 172 6.912488 7 C s 173 -5.565343 7 C px 284 -4.967692 11 O s 231 4.778503 9 C px 227 -4.645508 9 C px 340 4.548077 13 C py 93 4.068437 4 C py Vector 193 Occ=0.000000D+00 E= 1.312633D+00 MO Center= -5.3D-01, 1.3D-01, 7.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -10.232178 6 C s 118 9.715881 5 C s 172 9.080869 7 C s 95 7.184437 4 C s 149 -6.181392 6 C s 257 -6.050917 10 N s 146 5.116271 6 C px 120 4.976806 5 C py 91 -4.888032 4 C s 232 4.030043 9 C py Vector 194 Occ=0.000000D+00 E= 1.313555D+00 MO Center= -3.1D-01, -7.5D-01, -3.3D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.684831 4 C s 149 -8.557368 6 C s 226 -7.414015 9 C s 172 6.844706 7 C s 118 6.409870 5 C s 173 -5.592412 7 C px 68 -5.290472 3 O s 227 -5.246962 9 C px 91 -4.757862 4 C s 253 3.837798 10 N s Vector 195 Occ=0.000000D+00 E= 1.327982D+00 MO Center= 7.9D-02, 6.0D-01, -4.5D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 8.029558 11 O s 311 -7.872697 12 O s 334 -7.705934 13 C s 365 6.753526 14 O s 149 -6.399645 6 C s 95 5.990328 4 C s 258 5.166112 10 N px 172 4.870146 7 C s 254 4.100034 10 N px 256 3.952770 10 N pz Vector 196 Occ=0.000000D+00 E= 1.329533D+00 MO Center= -2.0D-01, 9.0D-02, -7.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -17.769109 6 C s 95 17.613115 4 C s 311 7.143919 12 O s 257 -6.279954 10 N s 178 -5.667608 7 C py 232 5.225520 9 C py 227 4.679569 9 C px 177 4.355266 7 C px 340 4.078346 13 C py 97 3.970777 4 C py Vector 197 Occ=0.000000D+00 E= 1.337182D+00 MO Center= -2.9D-01, -3.1D-01, -1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -8.417854 5 C s 14 8.107464 1 O s 68 -7.465094 3 O s 149 7.033192 6 C s 311 -6.992681 12 O s 92 6.360806 4 C px 226 -6.246141 9 C s 42 -6.163985 2 N px 172 5.945782 7 C s 227 -5.747575 9 C px Vector 198 Occ=0.000000D+00 E= 1.347741D+00 MO Center= 1.1D-01, 2.4D-01, 3.2D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.406439 13 C s 172 6.080128 7 C s 228 5.114440 9 C py 118 -4.607800 5 C s 174 -4.549353 7 C py 41 4.357826 2 N s 92 4.149089 4 C px 145 -3.835676 6 C s 253 -3.845993 10 N s 97 3.684405 4 C py Vector 199 Occ=0.000000D+00 E= 1.359913D+00 MO Center= -8.1D-01, -1.5D-01, -2.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.817194 4 C s 149 -13.147895 6 C s 232 6.247271 9 C py 14 6.132174 1 O s 178 -5.681499 7 C py 118 -5.438900 5 C s 257 -5.400128 10 N s 340 4.581268 13 C py 41 -4.420150 2 N s 43 4.251661 2 N py Vector 200 Occ=0.000000D+00 E= 1.365586D+00 MO Center= 3.5D-01, -5.5D-01, -8.1D-03, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 14.876692 7 C s 227 -9.178812 9 C px 226 -6.497993 9 C s 145 -6.415259 6 C s 334 -6.304691 13 C s 173 -5.434661 7 C px 95 -5.343044 4 C s 149 4.724560 6 C s 254 3.695051 10 N px 14 -3.650386 1 O s Vector 201 Occ=0.000000D+00 E= 1.386004D+00 MO Center= 3.8D-01, 1.3D-01, 8.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 11.707398 5 C s 145 -9.277159 6 C s 172 7.873927 7 C s 226 -5.456094 9 C s 92 -5.339079 4 C px 14 -4.422124 1 O s 120 4.369880 5 C py 146 4.121096 6 C px 311 -3.678618 12 O s 68 3.401781 3 O s Vector 202 Occ=0.000000D+00 E= 1.395576D+00 MO Center= -6.6D-01, 6.3D-02, -4.0D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 7.633110 9 C px 172 -5.984050 7 C s 149 -5.854534 6 C s 68 -5.612263 3 O s 41 5.186324 2 N s 95 5.201113 4 C s 340 4.949311 13 C py 42 -4.764667 2 N px 253 4.724731 10 N s 284 -4.494284 11 O s Vector 203 Occ=0.000000D+00 E= 1.398662D+00 MO Center= -8.4D-02, -5.5D-01, -1.6D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 14.460386 6 C s 118 -9.817923 5 C s 37 8.442315 2 N s 172 -7.425361 7 C s 93 6.802248 4 C py 120 -6.655060 5 C py 41 5.903850 2 N s 146 -5.456333 6 C px 334 -5.248301 13 C s 91 4.722513 4 C s Vector 204 Occ=0.000000D+00 E= 1.411439D+00 MO Center= 6.4D-01, -1.3D-01, -6.4D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.849570 4 C s 334 -5.706859 13 C s 118 4.879304 5 C s 145 -4.883172 6 C s 93 4.407422 4 C py 147 4.253085 6 C py 284 3.213227 11 O s 119 3.193394 5 C px 172 -3.145143 7 C s 38 3.063439 2 N px Vector 205 Occ=0.000000D+00 E= 1.417237D+00 MO Center= -3.8D-03, 8.1D-02, 5.9D-03, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 4.504700 10 N s 334 -4.486034 13 C s 340 -4.082645 13 C py 365 4.034837 14 O s 41 -3.692246 2 N s 145 -2.874192 6 C s 172 2.871785 7 C s 68 2.779487 3 O s 311 -2.731365 12 O s 254 2.648633 10 N px Vector 206 Occ=0.000000D+00 E= 1.437055D+00 MO Center= 2.6D-01, -9.4D-02, 5.9D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 11.371810 13 C s 226 -7.853929 9 C s 14 6.039530 1 O s 93 -5.218986 4 C py 68 -4.817519 3 O s 42 -4.630863 2 N px 43 3.665664 2 N py 91 -3.563762 4 C s 173 -3.521546 7 C px 335 3.453970 13 C px Vector 207 Occ=0.000000D+00 E= 1.446240D+00 MO Center= 1.4D-01, 1.2D+00, 4.5D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 -6.901651 9 C py 91 6.505728 4 C s 334 -6.313637 13 C s 14 5.782310 1 O s 311 -5.705448 12 O s 119 5.538996 5 C px 147 5.289497 6 C py 253 5.238112 10 N s 340 5.207620 13 C py 174 4.898664 7 C py Vector 208 Occ=0.000000D+00 E= 1.464573D+00 MO Center= 6.2D-02, -7.5D-01, -3.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 10.190573 5 C s 92 -4.980116 4 C px 226 -4.839320 9 C s 42 3.851662 2 N px 41 -3.380375 2 N s 68 3.300667 3 O s 120 3.286553 5 C py 257 3.160152 10 N s 147 3.027885 6 C py 91 -2.964155 4 C s Vector 209 Occ=0.000000D+00 E= 1.479932D+00 MO Center= 3.3D-01, -4.2D-01, 3.2D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 10.875713 4 C s 172 -8.098536 7 C s 68 7.211742 3 O s 147 6.684307 6 C py 119 5.857149 5 C px 145 5.637166 6 C s 42 5.158838 2 N px 174 4.864224 7 C py 334 -4.581578 13 C s 284 -4.142930 11 O s Vector 210 Occ=0.000000D+00 E= 1.489431D+00 MO Center= 8.7D-01, -1.2D-01, 2.3D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 13.408562 4 C px 119 13.418972 5 C px 147 11.369462 6 C py 91 11.003475 4 C s 95 10.205036 4 C s 118 -9.100617 5 C s 172 -8.915316 7 C s 149 -8.781647 6 C s 173 -7.676656 7 C px 336 -7.368969 13 C py Vector 211 Occ=0.000000D+00 E= 1.501429D+00 MO Center= 3.6D-01, -4.8D-01, -1.4D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -8.165111 13 C s 145 7.812141 6 C s 149 -6.848523 6 C s 95 6.656105 4 C s 337 -4.012140 13 C pz 227 -3.501882 9 C px 232 3.245423 9 C py 174 3.143624 7 C py 146 -3.015758 6 C px 228 -3.014956 9 C py Vector 212 Occ=0.000000D+00 E= 1.506350D+00 MO Center= 4.3D-01, -7.7D-01, -3.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 18.959105 13 C s 93 -10.547291 4 C py 91 -8.748113 4 C s 95 8.707722 4 C s 149 -8.544474 6 C s 92 6.360269 4 C px 145 -5.871124 6 C s 120 5.534653 5 C py 336 -4.467224 13 C py 172 -4.389241 7 C s Vector 213 Occ=0.000000D+00 E= 1.520589D+00 MO Center= 1.2D-01, -1.5D-01, 1.5D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 15.203692 9 C s 173 10.919916 7 C px 118 -10.108855 5 C s 172 -9.534877 7 C s 227 7.717735 9 C px 95 6.883482 4 C s 147 -5.693961 6 C py 334 5.576959 13 C s 149 -5.176309 6 C s 92 5.127162 4 C px Vector 214 Occ=0.000000D+00 E= 1.525869D+00 MO Center= 4.7D-02, -1.6D-01, -5.6D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.688197 9 C s 41 7.530999 2 N s 334 -6.583352 13 C s 284 6.456921 11 O s 68 -6.136193 3 O s 336 -5.421926 13 C py 91 -5.092949 4 C s 337 -4.740639 13 C pz 257 -4.231234 10 N s 227 -3.929292 9 C px Vector 215 Occ=0.000000D+00 E= 1.542621D+00 MO Center= 2.2D-01, -1.6D-01, -8.4D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.155818 7 C s 118 5.997518 5 C s 91 -5.856902 4 C s 227 -5.531988 9 C px 334 -5.477175 13 C s 149 -4.755869 6 C s 119 -4.659458 5 C px 95 4.570747 4 C s 150 3.279649 6 C px 92 -3.172131 4 C px Vector 216 Occ=0.000000D+00 E= 1.547980D+00 MO Center= 1.1D-01, 1.2D-01, -3.9D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -9.989698 6 C s 95 9.228258 4 C s 145 8.246499 6 C s 91 6.120049 4 C s 172 -5.747843 7 C s 334 -4.977906 13 C s 118 -4.659176 5 C s 231 3.894795 9 C px 146 -3.654692 6 C px 174 3.584358 7 C py Vector 217 Occ=0.000000D+00 E= 1.553440D+00 MO Center= 2.6D-01, -1.3D-01, 1.7D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 12.668861 13 C s 226 -9.995282 9 C s 93 -7.033534 4 C py 95 5.298601 4 C s 147 5.301427 6 C py 337 5.240298 13 C pz 149 -5.185855 6 C s 335 5.022732 13 C px 173 -4.564532 7 C px 119 4.480559 5 C px Vector 218 Occ=0.000000D+00 E= 1.573079D+00 MO Center= 1.8D-02, -2.6D-01, -9.3D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.019953 9 C s 172 -8.407580 7 C s 118 -8.220597 5 C s 173 7.165948 7 C px 227 6.540748 9 C px 149 6.122030 6 C s 95 -6.079635 4 C s 257 4.111396 10 N s 92 3.036313 4 C px 147 -3.042897 6 C py Vector 219 Occ=0.000000D+00 E= 1.593026D+00 MO Center= 9.1D-01, -1.6D-03, 3.2D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.963046 4 C s 118 -7.844400 5 C s 150 -5.078563 6 C px 172 -4.916992 7 C s 227 4.903150 9 C px 119 4.647068 5 C px 95 -4.180582 4 C s 336 4.051715 13 C py 334 3.915219 13 C s 68 3.681615 3 O s Vector 220 Occ=0.000000D+00 E= 1.608459D+00 MO Center= -3.2D-01, 9.7D-01, -1.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.913105 13 C s 145 -7.178682 6 C s 91 -5.636368 4 C s 284 -5.625179 11 O s 227 5.577761 9 C px 173 4.701018 7 C px 257 4.486407 10 N s 118 4.379432 5 C s 149 -3.739997 6 C s 174 -3.699460 7 C py Vector 221 Occ=0.000000D+00 E= 1.615861D+00 MO Center= 8.8D-01, 5.6D-01, 4.6D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 11.932278 4 C s 172 -7.977382 7 C s 227 7.168818 9 C px 336 6.850926 13 C py 95 5.265155 4 C s 41 -4.763474 2 N s 149 -4.641888 6 C s 118 -4.130650 5 C s 401 -4.028972 17 H s 37 -3.160495 2 N s Vector 222 Occ=0.000000D+00 E= 1.631691D+00 MO Center= 1.4D-01, -2.9D-01, 6.2D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -7.777218 9 C s 172 7.549739 7 C s 334 7.001840 13 C s 118 4.090111 5 C s 411 -3.876659 18 H s 149 3.607113 6 C s 146 3.444773 6 C px 145 -3.150395 6 C s 391 -2.769360 16 H s 173 -2.743522 7 C px Vector 223 Occ=0.000000D+00 E= 1.649440D+00 MO Center= 2.3D-01, -2.0D-01, -1.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.802388 6 C s 284 4.294384 11 O s 68 4.017844 3 O s 334 -3.682327 13 C s 258 3.573809 10 N px 150 -3.450217 6 C px 257 -3.264610 10 N s 42 3.201795 2 N px 177 3.118110 7 C px 172 -3.040462 7 C s Vector 224 Occ=0.000000D+00 E= 1.679970D+00 MO Center= 2.2D-01, -5.4D-01, -2.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.742056 6 C s 95 -5.286109 4 C s 91 -4.030838 4 C s 365 -3.562600 14 O s 177 -3.325813 7 C px 226 2.740025 9 C s 150 2.660638 6 C px 336 -2.669825 13 C py 391 -2.567606 16 H s 334 2.299774 13 C s Vector 225 Occ=0.000000D+00 E= 1.702527D+00 MO Center= -1.8D-02, 1.6D-01, -1.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.600435 4 C s 361 -3.114109 14 O s 226 2.867977 9 C s 334 -2.285971 13 C s 149 -2.000693 6 C s 232 1.705631 9 C py 124 -1.669418 5 C py 255 1.674520 10 N py 95 1.557831 4 C s 340 -1.471474 13 C py Vector 226 Occ=0.000000D+00 E= 1.714054D+00 MO Center= -1.6D-01, -1.1D+00, -2.6D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.888839 7 C s 226 -4.758271 9 C s 68 -3.370925 3 O s 381 2.761881 15 H s 124 2.725492 5 C py 123 -2.549986 5 C px 118 -2.399319 5 C s 42 -2.269350 2 N px 340 2.162877 13 C py 14 2.112216 1 O s Vector 227 Occ=0.000000D+00 E= 1.729692D+00 MO Center= 4.9D-01, 1.3D+00, 6.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 10.569107 10 N s 91 8.097318 4 C s 172 -6.785273 7 C s 336 5.208820 13 C py 232 -4.962749 9 C py 253 4.926591 10 N s 311 -4.238110 12 O s 334 -4.073266 13 C s 145 3.867632 6 C s 228 -3.690180 9 C py Vector 228 Occ=0.000000D+00 E= 1.740159D+00 MO Center= -5.9D-01, 6.2D-02, -1.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.251603 6 C s 95 -5.167410 4 C s 411 -4.458410 18 H s 91 3.773712 4 C s 145 3.532491 6 C s 335 -3.541577 13 C px 410 -3.450109 18 H s 150 -3.044038 6 C px 231 -2.927854 9 C px 233 -2.802419 9 C pz Vector 229 Occ=0.000000D+00 E= 1.754628D+00 MO Center= 1.5D-01, -3.6D-01, 1.5D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 4.150223 10 N s 68 4.006531 3 O s 149 -3.848381 6 C s 226 -3.816415 9 C s 95 3.116858 4 C s 120 3.109417 5 C py 311 -3.003329 12 O s 41 -2.940163 2 N s 124 2.911746 5 C py 253 2.889655 10 N s Vector 230 Occ=0.000000D+00 E= 1.783823D+00 MO Center= -3.1D-01, 2.7D-01, 4.8D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.705436 4 C s 149 -4.576052 6 C s 257 -3.953140 10 N s 118 3.653593 5 C s 37 -3.389313 2 N s 232 2.441823 9 C py 92 -2.184527 4 C px 311 2.172579 12 O s 178 -1.950890 7 C py 421 -1.901299 19 H s Vector 231 Occ=0.000000D+00 E= 1.795410D+00 MO Center= -2.0D-01, -1.0D+00, -3.1D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.438085 2 N s 93 4.946235 4 C py 334 -4.791540 13 C s 284 4.637339 11 O s 41 3.601284 2 N s 257 -3.369316 10 N s 92 3.057577 4 C px 97 2.741907 4 C py 14 -2.700515 1 O s 335 -2.508468 13 C px Vector 232 Occ=0.000000D+00 E= 1.809153D+00 MO Center= -1.4D-02, 5.0D-01, 3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.251789 13 C s 91 -8.935525 4 C s 257 -8.797647 10 N s 226 -8.712991 9 C s 95 7.816778 4 C s 41 -7.449365 2 N s 311 7.398883 12 O s 149 -6.396488 6 C s 118 5.651857 5 C s 14 5.128379 1 O s Vector 233 Occ=0.000000D+00 E= 1.816041D+00 MO Center= -1.6D-01, -2.4D-01, -1.1D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 11.057822 9 C s 172 -9.140440 7 C s 41 5.391437 2 N s 91 -4.575422 4 C s 257 -4.194146 10 N s 95 -3.606756 4 C s 227 3.500877 9 C px 149 3.480601 6 C s 173 3.490132 7 C px 228 2.943699 9 C py Vector 234 Occ=0.000000D+00 E= 1.830758D+00 MO Center= -7.0D-01, -1.7D+00, -4.6D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 15.810072 2 N s 226 -9.572505 9 C s 14 -7.311170 1 O s 68 -6.012054 3 O s 95 -5.780712 4 C s 97 5.578178 4 C py 334 5.505744 13 C s 149 4.916903 6 C s 145 -4.383442 6 C s 340 -4.227171 13 C py Vector 235 Occ=0.000000D+00 E= 1.839535D+00 MO Center= -2.8D-01, 1.3D+00, 4.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 12.097582 4 C s 257 -12.028525 10 N s 118 -7.666497 5 C s 284 7.627373 11 O s 253 6.878363 10 N s 334 -6.794323 13 C s 41 -5.894933 2 N s 232 5.607499 9 C py 145 5.154765 6 C s 174 5.132411 7 C py Vector 236 Occ=0.000000D+00 E= 1.854378D+00 MO Center= 8.4D-01, -1.8D-01, 1.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 18.148069 5 C s 145 -15.581918 6 C s 91 -13.803464 4 C s 172 10.699345 7 C s 37 4.161181 2 N s 226 -3.412626 9 C s 95 -3.305979 4 C s 92 -3.196943 4 C px 199 -3.185847 8 O s 119 -2.960627 5 C px Vector 237 Occ=0.000000D+00 E= 1.864327D+00 MO Center= -3.8D-01, 2.1D-01, 1.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -8.741565 10 N s 91 8.096339 4 C s 226 6.864538 9 C s 118 -6.751881 5 C s 14 -5.129736 1 O s 227 -5.116522 9 C px 253 -4.381279 10 N s 232 3.829777 9 C py 255 3.712723 10 N py 145 3.505390 6 C s Vector 238 Occ=0.000000D+00 E= 1.880566D+00 MO Center= -4.1D-02, 6.9D-01, 3.0D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 7.286048 12 O s 284 -5.480988 11 O s 41 4.670656 2 N s 227 -4.680655 9 C px 258 -4.207869 10 N px 173 -4.167646 7 C px 336 -3.893475 13 C py 93 -3.553879 4 C py 257 -3.530332 10 N s 260 -3.293862 10 N pz Vector 239 Occ=0.000000D+00 E= 1.886466D+00 MO Center= -7.5D-02, 1.7D-01, -1.4D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.174194 4 C s 149 -4.647563 6 C s 93 3.670598 4 C py 145 3.673451 6 C s 91 -3.486077 4 C s 172 -3.397440 7 C s 92 -3.234509 4 C px 226 3.233502 9 C s 311 -3.113679 12 O s 336 3.011876 13 C py Vector 240 Occ=0.000000D+00 E= 1.923477D+00 MO Center= -4.8D-01, -1.3D+00, -4.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.018424 1 O s 68 -7.802380 3 O s 42 -5.852381 2 N px 43 4.360511 2 N py 145 -4.377089 6 C s 228 2.964643 9 C py 311 2.866505 12 O s 253 -2.828694 10 N s 64 2.594286 3 O s 284 -2.578313 11 O s Vector 241 Occ=0.000000D+00 E= 1.939992D+00 MO Center= -2.5D-01, -7.2D-01, -9.0D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 12.076876 6 C s 118 -9.165380 5 C s 68 -8.286848 3 O s 14 6.848371 1 O s 334 -6.542968 13 C s 257 6.325558 10 N s 91 6.227489 4 C s 42 -6.153001 2 N px 95 5.704227 4 C s 149 -5.538320 6 C s Vector 242 Occ=0.000000D+00 E= 1.956157D+00 MO Center= 1.5D-01, 1.2D-01, 2.2D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 19.191344 6 C s 118 -17.007451 5 C s 334 -9.503322 13 C s 172 -9.013977 7 C s 311 9.051625 12 O s 93 7.938909 4 C py 41 7.601625 2 N s 284 -7.217162 11 O s 120 -6.862485 5 C py 91 6.453497 4 C s Vector 243 Occ=0.000000D+00 E= 1.973586D+00 MO Center= -3.8D-01, 3.9D-01, 9.6D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.586574 5 C s 172 9.580016 7 C s 145 -9.305962 6 C s 226 -7.212852 9 C s 254 4.509389 10 N px 92 -4.142334 4 C px 284 -4.142196 11 O s 253 3.983938 10 N s 146 3.743943 6 C px 93 -3.521019 4 C py Vector 244 Occ=0.000000D+00 E= 1.995643D+00 MO Center= 4.6D-01, 7.5D-01, 4.5D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.885950 5 C s 149 3.163320 6 C s 255 3.124004 10 N py 227 -3.074937 9 C px 91 -3.034588 4 C s 37 2.867888 2 N s 95 -2.395528 4 C s 380 -2.125816 15 H s 177 -2.065051 7 C px 228 1.997907 9 C py Vector 245 Occ=0.000000D+00 E= 1.997595D+00 MO Center= 7.5D-01, 5.2D-01, 3.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.054972 5 C s 334 -5.338222 13 C s 226 5.205271 9 C s 257 -5.032885 10 N s 336 4.159861 13 C py 93 3.934908 4 C py 92 -3.274906 4 C px 145 -3.273634 6 C s 14 2.875995 1 O s 172 -2.829682 7 C s Vector 246 Occ=0.000000D+00 E= 2.012798D+00 MO Center= -4.9D-01, -3.2D-01, -4.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.640956 13 C s 118 -5.309490 5 C s 228 5.332868 9 C py 226 -5.240910 9 C s 229 3.947032 9 C pz 336 3.602667 13 C py 38 -3.443187 2 N px 365 2.851770 14 O s 14 -2.726063 1 O s 254 -2.678997 10 N px Vector 247 Occ=0.000000D+00 E= 2.029827D+00 MO Center= -1.9D-01, -4.8D-01, -2.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 8.121360 5 C s 334 5.513359 13 C s 226 -4.070910 9 C s 227 3.540741 9 C px 41 3.468760 2 N s 145 -3.172234 6 C s 92 -3.140256 4 C px 14 -3.084429 1 O s 91 -2.894248 4 C s 172 -2.800815 7 C s Vector 248 Occ=0.000000D+00 E= 2.059054D+00 MO Center= -2.9D-01, 1.4D+00, 4.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 -9.148906 9 C px 172 9.033158 7 C s 37 4.746256 2 N s 255 4.684412 10 N py 173 -4.507745 7 C px 334 -4.512130 13 C s 256 3.941129 10 N pz 307 -3.710588 12 O s 253 -3.361629 10 N s 92 3.202398 4 C px Vector 249 Occ=0.000000D+00 E= 2.080990D+00 MO Center= -4.3D-01, -4.0D-01, -6.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.526461 6 C s 226 6.914336 9 C s 172 -6.219201 7 C s 91 -4.911524 4 C s 228 -4.763875 9 C py 92 -4.073053 4 C px 174 3.857438 7 C py 334 -3.823972 13 C s 336 -3.337578 13 C py 10 -3.250803 1 O s Vector 250 Occ=0.000000D+00 E= 2.092940D+00 MO Center= -1.9D-01, -8.2D-01, -2.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 12.775531 7 C s 145 -10.264473 6 C s 226 -8.908830 9 C s 336 8.213181 13 C py 93 8.053420 4 C py 92 -7.244726 4 C px 174 -6.553078 7 C py 118 6.467172 5 C s 38 5.876849 2 N px 228 5.376090 9 C py Vector 251 Occ=0.000000D+00 E= 2.116214D+00 MO Center= -1.3D-01, 9.5D-01, 3.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 4.818872 13 C py 226 -4.258399 9 C s 334 -4.156791 13 C s 91 3.653452 4 C s 253 3.449111 10 N s 257 -3.310247 10 N s 93 3.274784 4 C py 254 3.165286 10 N px 307 -2.830316 12 O s 335 -2.501640 13 C px Vector 252 Occ=0.000000D+00 E= 2.144710D+00 MO Center= 3.3D-01, -3.3D-02, -6.1D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.264791 13 C s 95 4.849004 4 C s 149 -4.568694 6 C s 93 -2.854717 4 C py 118 -2.842185 5 C s 226 -2.848696 9 C s 92 2.044665 4 C px 232 2.003919 9 C py 380 1.918396 15 H s 38 -1.833978 2 N px Vector 253 Occ=0.000000D+00 E= 2.162765D+00 MO Center= 1.2D-01, -1.0D+00, -1.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.855955 7 C s 145 -8.073050 6 C s 37 -7.683324 2 N s 118 7.045778 5 C s 227 -5.101651 9 C px 95 -4.162855 4 C s 146 3.833433 6 C px 120 3.782554 5 C py 149 3.663912 6 C s 226 -3.584321 9 C s Vector 254 Occ=0.000000D+00 E= 2.172786D+00 MO Center= 8.9D-02, 7.2D-01, 2.6D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.799145 7 C s 334 -5.123286 13 C s 227 -4.930193 9 C px 91 4.262069 4 C s 226 -3.646389 9 C s 37 -3.626272 2 N s 173 -3.356342 7 C px 149 3.127957 6 C s 95 -3.011563 4 C s 253 2.199875 10 N s Vector 255 Occ=0.000000D+00 E= 2.184787D+00 MO Center= 1.3D-01, -1.1D+00, -5.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 9.021767 4 C px 118 -7.523463 5 C s 39 4.889833 2 N py 37 4.815960 2 N s 119 4.794080 5 C px 336 -4.079685 13 C py 334 4.016403 13 C s 172 -2.741510 7 C s 93 -2.525123 4 C py 95 2.375446 4 C s Vector 256 Occ=0.000000D+00 E= 2.197229D+00 MO Center= -1.1D-02, 1.5D+00, 4.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.159750 9 C s 253 -8.977070 10 N s 334 -8.118717 13 C s 227 -5.104774 9 C px 145 4.389018 6 C s 280 3.232686 11 O s 174 3.216476 7 C py 118 -2.777537 5 C s 229 -2.788824 9 C pz 149 -2.659069 6 C s Vector 257 Occ=0.000000D+00 E= 2.253749D+00 MO Center= -4.7D-01, -5.4D-01, -5.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.572445 4 C s 37 -4.899693 2 N s 336 4.882329 13 C py 172 -3.530216 7 C s 149 3.382863 6 C s 95 -3.259921 4 C s 380 -3.089309 15 H s 390 2.402899 16 H s 131 -2.324245 5 C d -2 227 2.209574 9 C px Vector 258 Occ=0.000000D+00 E= 2.270603D+00 MO Center= -8.3D-01, -1.9D+00, -6.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 4.026209 9 C s 91 -2.647118 4 C s 253 -2.262499 10 N s 149 1.949382 6 C s 334 -1.907737 13 C s 95 -1.729488 4 C s 336 -1.649717 13 C py 118 1.464630 5 C s 37 1.296550 2 N s 280 1.033512 11 O s Vector 259 Occ=0.000000D+00 E= 2.311320D+00 MO Center= -3.8D-02, 4.9D-01, 2.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.018469 4 C s 149 -4.827347 6 C s 95 4.551161 4 C s 334 -4.018065 13 C s 336 3.939652 13 C py 172 -3.814585 7 C s 253 3.787711 10 N s 228 -3.590881 9 C py 145 3.504157 6 C s 174 3.046565 7 C py Vector 260 Occ=0.000000D+00 E= 2.342728D+00 MO Center= -4.7D-01, 1.0D+00, -2.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 1.781954 13 C py 227 -1.654506 9 C px 172 1.614808 7 C s 363 -1.609527 14 O py 365 1.503125 14 O s 340 -1.449186 13 C py 118 1.436275 5 C s 145 -1.418231 6 C s 258 -1.331049 10 N px 226 -1.295687 9 C s Vector 261 Occ=0.000000D+00 E= 2.379368D+00 MO Center= -3.4D-01, 1.1D-01, -4.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.289700 7 C s 145 -4.789445 6 C s 149 4.233950 6 C s 95 -3.602276 4 C s 228 3.590243 9 C py 253 -3.480552 10 N s 334 3.367933 13 C s 227 -3.247589 9 C px 118 2.676076 5 C s 174 -2.305470 7 C py Vector 262 Occ=0.000000D+00 E= 2.413858D+00 MO Center= -9.0D-01, -2.2D-01, -2.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.346920 13 C s 361 -2.693858 14 O s 227 -2.105375 9 C px 337 -1.939879 13 C pz 172 1.926389 7 C s 91 -1.875969 4 C s 118 1.831309 5 C s 173 -1.748577 7 C px 226 -1.683539 9 C s 149 1.658990 6 C s Vector 263 Occ=0.000000D+00 E= 2.445943D+00 MO Center= 7.7D-01, 5.8D-01, 2.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.849337 13 C s 199 9.235785 8 O s 226 -7.473104 9 C s 91 -6.338506 4 C s 400 -6.211630 17 H s 118 5.206539 5 C s 390 -4.467774 16 H s 228 3.850364 9 C py 380 3.504754 15 H s 162 3.272710 6 C d 2 Vector 264 Occ=0.000000D+00 E= 2.486910D+00 MO Center= -3.6D-01, 5.1D-01, 1.4D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.927975 6 C s 172 2.514268 7 C s 95 -2.471302 4 C s 178 1.610106 7 C py 400 -1.547038 17 H s 232 -1.474418 9 C py 226 -1.418048 9 C s 203 -1.237531 8 O s 231 -1.099571 9 C px 200 1.047981 8 O px Vector 265 Occ=0.000000D+00 E= 2.516834D+00 MO Center= -1.5D-01, 2.3D-01, -7.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 361 7.286667 14 O s 172 -5.299255 7 C s 149 -4.979339 6 C s 199 4.750025 8 O s 420 -4.324756 19 H s 337 4.221376 13 C pz 95 4.048379 4 C s 178 -2.802141 7 C py 364 2.780332 14 O pz 174 -2.749105 7 C py Vector 266 Occ=0.000000D+00 E= 2.546538D+00 MO Center= 1.3D+00, 1.3D+00, 7.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.849627 7 C s 199 -5.711531 8 O s 203 -5.036885 8 O s 95 -4.425932 4 C s 149 4.003176 6 C s 178 3.482105 7 C py 361 3.308045 14 O s 174 3.273525 7 C py 173 3.032030 7 C px 201 2.877126 8 O py Vector 267 Occ=0.000000D+00 E= 2.559190D+00 MO Center= -3.3D-01, 4.7D-01, -8.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.617576 4 C s 149 -7.650720 6 C s 226 6.576082 9 C s 336 -6.157353 13 C py 420 5.757267 19 H s 172 -5.404205 7 C s 199 4.072503 8 O s 92 3.956583 4 C px 253 -3.912846 10 N s 231 3.717244 9 C px Vector 268 Occ=0.000000D+00 E= 2.592006D+00 MO Center= 5.1D-01, 8.2D-01, 1.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.807544 7 C s 91 -6.955811 4 C s 334 5.931617 13 C s 226 -5.570132 9 C s 199 -4.264847 8 O s 400 4.221126 17 H s 420 3.453353 19 H s 361 -2.878823 14 O s 390 -2.597858 16 H s 149 -2.573602 6 C s Vector 269 Occ=0.000000D+00 E= 2.632085D+00 MO Center= 1.6D+00, 1.1D+00, 7.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.674735 7 C s 95 -3.871107 4 C s 390 -3.597998 16 H s 149 3.486887 6 C s 189 3.257270 7 C d 2 162 3.072721 6 C d 2 226 -3.014620 9 C s 200 -2.913196 8 O px 380 2.547498 15 H s 147 -2.372585 6 C py Vector 270 Occ=0.000000D+00 E= 2.701836D+00 MO Center= -5.9D-01, -1.2D+00, -3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.471888 2 N s 10 -5.275838 1 O s 91 -5.186531 4 C s 334 4.904446 13 C s 118 4.640578 5 C s 253 4.289241 10 N s 280 -3.328807 11 O s 12 -3.069251 1 O py 39 -2.699532 2 N py 119 -2.291126 5 C px Vector 271 Occ=0.000000D+00 E= 2.718274D+00 MO Center= -2.0D-01, 8.8D-01, 6.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 -5.887169 12 O s 253 5.604130 10 N s 10 3.210501 1 O s 173 -2.906097 7 C px 255 2.812693 10 N py 257 -2.723643 10 N s 309 2.526557 12 O py 38 -2.487301 2 N px 227 -2.407801 9 C px 310 2.364321 12 O pz Vector 272 Occ=0.000000D+00 E= 2.723060D+00 MO Center= -1.5D+00, -5.6D-01, -3.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 7.627158 2 N s 149 6.242604 6 C s 95 -5.770846 4 C s 64 -5.695380 3 O s 253 -5.620579 10 N s 280 4.951239 11 O s 336 -4.459043 13 C py 65 -3.650152 3 O px 340 -3.207623 13 C py 91 -3.069784 4 C s Vector 273 Occ=0.000000D+00 E= 2.747047D+00 MO Center= -9.9D-01, 9.9D-01, 2.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.676714 4 C s 149 -8.999587 6 C s 172 -5.938369 7 C s 280 -5.902391 11 O s 254 -5.309665 10 N px 307 4.980756 12 O s 334 4.880904 13 C s 118 -4.802040 5 C s 227 4.530153 9 C px 256 -4.053584 10 N pz Vector 274 Occ=0.000000D+00 E= 2.782276D+00 MO Center= -3.2D-01, -1.1D+00, -2.2D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.507653 4 C s 149 -7.468591 6 C s 38 -5.453923 2 N px 10 4.718889 1 O s 64 -4.483536 3 O s 39 4.380246 2 N py 14 3.544271 1 O s 92 3.399186 4 C px 231 3.141796 9 C px 178 -2.940764 7 C py Vector 275 Occ=0.000000D+00 E= 2.822475D+00 MO Center= 1.8D-01, 2.9D-01, 2.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.147432 13 C s 95 -6.535472 4 C s 149 5.731880 6 C s 92 4.520784 4 C px 226 -4.442135 9 C s 39 3.367814 2 N py 91 -3.374147 4 C s 93 -3.381668 4 C py 38 -3.227383 2 N px 10 3.183306 1 O s Vector 276 Occ=0.000000D+00 E= 2.850133D+00 MO Center= -5.0D-02, -6.5D-02, 1.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.822294 10 N s 41 4.778455 2 N s 149 -4.508385 6 C s 334 3.723535 13 C s 95 2.746450 4 C s 226 -2.633609 9 C s 91 -2.249939 4 C s 390 -2.111713 16 H s 14 -2.061453 1 O s 284 -1.897008 11 O s Vector 277 Occ=0.000000D+00 E= 2.866575D+00 MO Center= -6.0D-01, -4.5D-01, -6.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.561999 2 N s 257 -6.259951 10 N s 68 -3.820362 3 O s 91 -3.806864 4 C s 95 3.824907 4 C s 149 -3.510998 6 C s 336 -3.327944 13 C py 284 2.829006 11 O s 340 2.511810 13 C py 97 2.444160 4 C py Vector 278 Occ=0.000000D+00 E= 2.928985D+00 MO Center= 1.6D+00, -3.2D-01, 4.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 -3.486924 2 N s 14 3.210661 1 O s 380 -3.224060 15 H s 257 -2.521306 10 N s 334 -2.509765 13 C s 390 -2.168463 16 H s 91 2.092147 4 C s 145 2.097831 6 C s 172 -1.883786 7 C s 146 1.741824 6 C px Vector 279 Occ=0.000000D+00 E= 2.933128D+00 MO Center= 9.2D-01, -4.8D-01, 3.4D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.534722 10 N s 334 -2.690532 13 C s 95 -2.336149 4 C s 41 2.310504 2 N s 284 -1.998299 11 O s 361 1.732155 14 O s 68 -1.554248 3 O s 149 1.435280 6 C s 335 -1.433180 13 C px 243 -1.252999 9 C d 2 Vector 280 Occ=0.000000D+00 E= 3.007695D+00 MO Center= 9.5D-01, 4.0D-01, 3.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.879559 6 C s 95 4.513016 4 C s 226 -4.203427 9 C s 257 2.993107 10 N s 172 2.375179 7 C s 231 2.236118 9 C px 340 2.196499 13 C py 253 2.020730 10 N s 334 1.824334 13 C s 91 -1.732780 4 C s Vector 281 Occ=0.000000D+00 E= 3.011732D+00 MO Center= 8.0D-01, 2.6D-02, -7.5D-03, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.249462 4 C s 149 -4.893706 6 C s 340 3.917950 13 C py 334 3.104125 13 C s 226 -2.898379 9 C s 41 -2.660673 2 N s 14 2.533251 1 O s 173 -2.387428 7 C px 119 2.050501 5 C px 92 2.033782 4 C px Vector 282 Occ=0.000000D+00 E= 3.032925D+00 MO Center= 9.0D-01, -1.2D-01, 1.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.074948 7 C s 226 -4.247267 9 C s 334 -3.993679 13 C s 118 3.883328 5 C s 227 -2.596156 9 C px 92 -2.414411 4 C px 173 -2.423788 7 C px 146 2.405680 6 C px 257 2.241313 10 N s 95 -1.982023 4 C s Vector 283 Occ=0.000000D+00 E= 3.040736D+00 MO Center= 3.2D-01, 1.8D-01, -2.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.983360 13 C s 91 -5.037602 4 C s 145 -4.998080 6 C s 93 -4.196896 4 C py 120 3.016610 5 C py 227 2.416219 9 C px 172 -2.388589 7 C s 118 2.223809 5 C s 336 -2.117259 13 C py 174 -1.968635 7 C py Vector 284 Occ=0.000000D+00 E= 3.124465D+00 MO Center= 1.4D-01, -2.4D-02, 4.8D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.821257 6 C s 95 2.794421 4 C s 227 1.616470 9 C px 361 1.455217 14 O s 256 -1.169032 10 N pz 254 -1.159170 10 N px 231 1.083385 9 C px 336 1.050090 13 C py 90 -1.042379 4 C pz 284 -1.035547 11 O s Vector 285 Occ=0.000000D+00 E= 3.196866D+00 MO Center= 1.1D+00, -4.2D-01, 1.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.426012 7 C s 334 -3.302342 13 C s 146 2.777835 6 C px 199 -2.564688 8 O s 119 -2.464179 5 C px 340 2.356854 13 C py 91 -2.299252 4 C s 232 -2.035277 9 C py 253 1.995853 10 N s 42 -1.778777 2 N px Vector 286 Occ=0.000000D+00 E= 3.212483D+00 MO Center= 1.3D+00, -6.2D-01, 1.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.796941 6 C s 91 4.560074 4 C s 120 -4.343900 5 C py 118 -4.170573 5 C s 146 -3.898659 6 C px 257 2.562392 10 N s 336 2.381259 13 C py 93 2.305714 4 C py 172 -2.099495 7 C s 104 1.824086 4 C d -2 Vector 287 Occ=0.000000D+00 E= 3.242041D+00 MO Center= 9.9D-01, -2.1D-01, 2.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.750013 4 C s 334 -1.977929 13 C s 118 -1.742500 5 C s 257 1.654090 10 N s 145 1.480461 6 C s 361 1.335151 14 O s 93 1.327780 4 C py 120 -1.304055 5 C py 337 1.258937 13 C pz 336 1.210212 13 C py Vector 288 Occ=0.000000D+00 E= 3.293595D+00 MO Center= 3.1D-01, 1.2D-01, 3.4D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.173850 13 C s 226 -4.913868 9 C s 172 3.676964 7 C s 410 -2.840470 18 H s 228 2.764253 9 C py 149 2.582569 6 C s 336 2.388152 13 C py 95 -2.314503 4 C s 174 -1.959451 7 C py 146 1.940335 6 C px Vector 289 Occ=0.000000D+00 E= 3.355296D+00 MO Center= 5.3D-01, -3.4D-01, 1.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.031120 13 C s 410 -2.857702 18 H s 145 -2.503646 6 C s 335 -2.336127 13 C px 172 2.212239 7 C s 226 -2.181685 9 C s 37 -1.240734 2 N s 380 1.238235 15 H s 118 1.050491 5 C s 174 -0.989558 7 C py Vector 290 Occ=0.000000D+00 E= 3.385685D+00 MO Center= 1.1D+00, -4.7D-01, 1.8D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 3.015253 5 C s 410 -2.372182 18 H s 91 -1.969009 4 C s 335 -1.783206 13 C px 146 1.768675 6 C px 226 -1.654498 9 C s 145 -1.633581 6 C s 172 1.513837 7 C s 173 -1.403522 7 C px 120 1.265633 5 C py Vector 291 Occ=0.000000D+00 E= 3.398203D+00 MO Center= 3.7D-01, -4.3D-01, 3.8D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.208408 13 C s 336 4.724670 13 C py 145 -4.334112 6 C s 410 -3.717817 18 H s 226 -3.548256 9 C s 174 -3.529066 7 C py 228 3.406265 9 C py 227 3.174259 9 C px 229 2.837522 9 C pz 118 2.612376 5 C s Vector 292 Occ=0.000000D+00 E= 3.429541D+00 MO Center= 6.3D-01, -8.6D-02, 1.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.097902 4 C s 226 -2.781223 9 C s 37 -2.517330 2 N s 253 2.246609 10 N s 185 -1.104184 7 C d -2 97 -1.095962 4 C py 340 1.055734 13 C py 332 1.005917 13 C py 131 -0.988475 5 C d -2 89 -0.977123 4 C py Vector 293 Occ=0.000000D+00 E= 3.437908D+00 MO Center= 7.8D-01, -3.1D-01, 1.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 5.066750 13 C s 149 -3.606528 6 C s 95 3.486509 4 C s 226 -3.143534 9 C s 145 -3.019016 6 C s 93 -2.187242 4 C py 91 -2.072684 4 C s 232 1.899513 9 C py 178 -1.676573 7 C py 162 1.470179 6 C d 2 Vector 294 Occ=0.000000D+00 E= 3.459646D+00 MO Center= 8.8D-01, -2.4D-01, 1.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -4.399632 5 C s 91 4.099678 4 C s 92 2.617237 4 C px 119 2.128360 5 C px 390 1.692622 16 H s 95 1.630645 4 C s 172 -1.516564 7 C s 146 -1.494772 6 C px 149 -1.256920 6 C s 174 1.109267 7 C py Vector 295 Occ=0.000000D+00 E= 3.486601D+00 MO Center= 1.2D+00, -8.4D-01, 8.8D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -4.207819 9 C s 118 3.912679 5 C s 145 3.587690 6 C s 93 3.112172 4 C py 334 -2.901148 13 C s 173 -2.816937 7 C px 336 2.633847 13 C py 380 -2.076405 15 H s 92 -2.065201 4 C px 150 1.715625 6 C px Vector 296 Occ=0.000000D+00 E= 3.501651D+00 MO Center= 7.3D-01, -4.2D-01, 1.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.046673 5 C s 92 -2.944340 4 C px 93 2.712023 4 C py 336 2.645029 13 C py 41 1.796346 2 N s 37 -1.673180 2 N s 39 -1.655404 2 N py 410 -1.654407 18 H s 150 -1.556664 6 C px 119 -1.526948 5 C px Vector 297 Occ=0.000000D+00 E= 3.521433D+00 MO Center= 5.1D-01, -3.8D-02, 1.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -3.578964 4 C s 149 3.294914 6 C s 91 3.257781 4 C s 227 -2.961394 9 C px 173 -2.696599 7 C px 334 -2.624064 13 C s 337 -2.044870 13 C pz 253 -2.017786 10 N s 172 1.820775 7 C s 231 -1.737855 9 C px Vector 298 Occ=0.000000D+00 E= 3.546465D+00 MO Center= 5.1D-01, -3.0D-01, 3.5D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 337 2.408495 13 C pz 118 2.235929 5 C s 334 1.897881 13 C s 199 1.873322 8 O s 145 -1.843619 6 C s 162 1.807801 6 C d 2 131 1.666599 5 C d -2 226 -1.628985 9 C s 104 1.620073 4 C d -2 91 -1.607282 4 C s Vector 299 Occ=0.000000D+00 E= 3.563110D+00 MO Center= 6.2D-01, -1.2D-01, 1.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.136581 4 C s 118 -5.142998 5 C s 172 -3.906374 7 C s 334 3.388828 13 C s 119 2.785533 5 C px 146 -2.271060 6 C px 95 -2.203621 4 C s 92 2.148943 4 C px 149 2.019418 6 C s 410 -1.825265 18 H s Vector 300 Occ=0.000000D+00 E= 3.593418D+00 MO Center= 9.6D-01, -1.1D-01, 2.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.369326 6 C s 172 -3.672281 7 C s 199 3.033650 8 O s 173 -2.532194 7 C px 226 -2.345570 9 C s 253 2.139625 10 N s 41 1.733248 2 N s 124 -1.708469 5 C py 410 1.709405 18 H s 390 -1.652195 16 H s Vector 301 Occ=0.000000D+00 E= 3.613365D+00 MO Center= 1.0D+00, -1.0D-01, 2.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.511298 6 C s 95 4.412105 4 C s 228 -2.953057 9 C py 41 -2.736610 2 N s 174 2.687705 7 C py 172 -2.465734 7 C s 257 2.321911 10 N s 334 -1.721934 13 C s 203 -1.710754 8 O s 177 1.690698 7 C px Vector 302 Occ=0.000000D+00 E= 3.646816D+00 MO Center= 9.1D-01, -3.7D-02, 2.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.160685 6 C s 149 -4.029296 6 C s 95 3.831723 4 C s 172 -2.978331 7 C s 146 -2.710742 6 C px 174 1.821908 7 C py 178 -1.604270 7 C py 123 1.477900 5 C px 227 -1.477289 9 C px 177 1.454438 7 C px Vector 303 Occ=0.000000D+00 E= 3.684490D+00 MO Center= 8.6D-01, -4.1D-01, 8.8D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.521000 4 C s 95 -2.109135 4 C s 118 -2.034812 5 C s 149 1.980647 6 C s 336 1.626257 13 C py 227 1.360532 9 C px 335 -1.321485 13 C px 172 -1.271023 7 C s 410 -1.175389 18 H s 37 -1.090868 2 N s Vector 304 Occ=0.000000D+00 E= 3.691074D+00 MO Center= 3.2D-01, -9.2D-02, -7.5D-03, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.114364 6 C s 95 3.848737 4 C s 227 3.517650 9 C px 91 -3.478160 4 C s 253 3.084319 10 N s 37 2.439155 2 N s 226 -2.292594 9 C s 337 2.227076 13 C pz 365 2.157878 14 O s 172 -2.094674 7 C s Vector 305 Occ=0.000000D+00 E= 3.693792D+00 MO Center= 1.2D+00, -1.4D-01, 2.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 2.909760 4 C px 226 2.854871 9 C s 145 -2.451772 6 C s 336 -2.420312 13 C py 149 2.215869 6 C s 91 1.931070 4 C s 95 -1.806473 4 C s 120 1.700276 5 C py 228 -1.660809 9 C py 93 -1.632965 4 C py Vector 306 Occ=0.000000D+00 E= 3.720248D+00 MO Center= 8.4D-01, -3.7D-01, 1.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -8.019719 6 C s 118 7.303131 5 C s 226 3.962952 9 C s 149 2.962425 6 C s 120 2.787575 5 C py 95 -2.473905 4 C s 146 2.406459 6 C px 91 -2.079084 4 C s 410 -1.638471 18 H s 177 -1.593701 7 C px Vector 307 Occ=0.000000D+00 E= 3.755661D+00 MO Center= 6.3D-01, -4.5D-01, 1.4D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -5.088359 5 C s 95 -4.997768 4 C s 91 4.777570 4 C s 149 4.376075 6 C s 334 -2.313495 13 C s 172 2.145102 7 C s 340 -2.154218 13 C py 41 2.101924 2 N s 226 2.022622 9 C s 231 -1.784876 9 C px Vector 308 Occ=0.000000D+00 E= 3.761391D+00 MO Center= 6.9D-01, -1.9D-01, 1.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 6.057374 6 C s 118 -4.197736 5 C s 172 -2.842317 7 C s 41 2.128878 2 N s 146 -2.091311 6 C px 120 -1.990507 5 C py 257 1.586019 10 N s 174 1.529175 7 C py 337 -1.111170 13 C pz 177 1.054818 7 C px Vector 309 Occ=0.000000D+00 E= 3.767234D+00 MO Center= 2.8D-02, 4.7D-02, -1.4D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 4.038293 13 C py 93 3.536759 4 C py 91 2.920306 4 C s 227 2.807763 9 C px 172 -2.792411 7 C s 92 -2.409183 4 C px 229 2.117642 9 C pz 228 1.865062 9 C py 174 -1.828325 7 C py 120 -1.742600 5 C py Vector 310 Occ=0.000000D+00 E= 3.786962D+00 MO Center= 2.9D-01, -2.2D-01, -1.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.774299 13 C s 226 -5.189801 9 C s 337 3.953812 13 C pz 149 -3.617247 6 C s 410 -3.617845 18 H s 95 3.267486 4 C s 361 2.716368 14 O s 91 -2.226237 4 C s 333 1.940793 13 C pz 231 1.554934 9 C px Vector 311 Occ=0.000000D+00 E= 3.808391D+00 MO Center= 5.2D-01, -4.4D-03, 2.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.605738 5 C s 172 -6.548974 7 C s 92 -5.663056 4 C px 336 4.982712 13 C py 227 3.872351 9 C px 119 -2.900211 5 C px 145 2.202996 6 C s 93 1.961536 4 C py 229 1.897240 9 C pz 226 -1.879083 9 C s Vector 312 Occ=0.000000D+00 E= 3.830612D+00 MO Center= 6.7D-01, -6.5D-01, -7.4D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.355263 4 C s 172 2.688166 7 C s 118 -2.281701 5 C s 334 -1.806834 13 C s 174 -1.722459 7 C py 149 -1.596365 6 C s 226 -1.539738 9 C s 147 -1.525196 6 C py 120 -1.423558 5 C py 410 1.426030 18 H s Vector 313 Occ=0.000000D+00 E= 3.833896D+00 MO Center= 2.9D-01, -1.6D-01, 5.1D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.832566 4 C s 334 -2.944033 13 C s 336 2.786677 13 C py 227 2.441202 9 C px 172 -2.246421 7 C s 93 2.155741 4 C py 410 1.574697 18 H s 41 -1.496576 2 N s 118 -1.403214 5 C s 173 1.129801 7 C px Vector 314 Occ=0.000000D+00 E= 3.855963D+00 MO Center= 7.3D-01, -4.3D-01, 6.1D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -6.878798 9 C s 91 6.696671 4 C s 172 4.226942 7 C s 119 3.219049 5 C px 41 -2.660915 2 N s 227 -2.659313 9 C px 145 -2.458999 6 C s 173 -2.435019 7 C px 92 2.010424 4 C px 147 2.000111 6 C py Vector 315 Occ=0.000000D+00 E= 3.868693D+00 MO Center= 5.7D-01, 4.2D-01, 2.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.090897 7 C s 226 -7.056956 9 C s 145 -6.233331 6 C s 334 5.760544 13 C s 118 4.609266 5 C s 174 -3.810920 7 C py 228 2.985499 9 C py 146 2.408223 6 C px 410 -2.414244 18 H s 92 -2.385048 4 C px Vector 316 Occ=0.000000D+00 E= 3.919021D+00 MO Center= 1.3D+00, 2.0D-01, 3.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.382271 4 C s 172 2.370043 7 C s 334 -2.108918 13 C s 226 -1.681949 9 C s 227 -1.465321 9 C px 118 -1.306415 5 C s 173 -1.236394 7 C px 149 1.160322 6 C s 95 -1.039947 4 C s 120 -0.973972 5 C py Vector 317 Occ=0.000000D+00 E= 3.931129D+00 MO Center= 8.3D-01, -5.6D-03, 1.9D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -6.121467 9 C s 145 -6.080794 6 C s 334 6.033821 13 C s 172 5.824442 7 C s 118 5.655019 5 C s 91 -3.457962 4 C s 174 -3.191306 7 C py 228 2.867325 9 C py 146 2.778394 6 C px 390 -2.735436 16 H s Vector 318 Occ=0.000000D+00 E= 3.964918D+00 MO Center= 8.6D-01, 6.5D-01, 4.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.116961 13 C s 95 3.384555 4 C s 149 -2.944564 6 C s 91 -2.027720 4 C s 172 -1.939357 7 C s 173 1.680001 7 C px 231 1.635837 9 C px 118 1.569946 5 C s 199 -1.556336 8 O s 150 1.385698 6 C px Vector 319 Occ=0.000000D+00 E= 3.981759D+00 MO Center= 2.3D-01, -4.9D-01, -5.3D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.203621 6 C s 95 3.164688 4 C s 334 2.341851 13 C s 172 2.239732 7 C s 145 -1.775202 6 C s 91 -1.752616 4 C s 335 1.757874 13 C px 108 1.499999 4 C d 2 226 -1.249355 9 C s 118 1.179765 5 C s Vector 320 Occ=0.000000D+00 E= 4.012562D+00 MO Center= -3.0D-01, -7.2D-01, -3.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.781413 6 C s 95 2.681936 4 C s 227 2.051918 9 C px 91 1.889883 4 C s 334 1.798177 13 C s 336 1.802494 13 C py 173 1.713520 7 C px 226 -1.462682 9 C s 253 1.374986 10 N s 41 -1.279351 2 N s Vector 321 Occ=0.000000D+00 E= 4.013868D+00 MO Center= 9.9D-02, 6.1D-01, 3.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -3.931463 9 C s 95 3.797781 4 C s 149 -3.766466 6 C s 172 3.676145 7 C s 118 2.828335 5 C s 119 -2.126405 5 C px 145 -2.077619 6 C s 91 -1.977195 4 C s 232 1.891372 9 C py 41 -1.874546 2 N s Vector 322 Occ=0.000000D+00 E= 4.035783D+00 MO Center= 2.3D-01, -2.5D-01, -2.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.097074 4 C s 149 -4.093991 6 C s 226 3.744919 9 C s 334 -3.386638 13 C s 162 3.092333 6 C d 2 232 2.885078 9 C py 380 2.369062 15 H s 91 2.333308 4 C s 135 2.265579 5 C d 2 145 2.153477 6 C s Vector 323 Occ=0.000000D+00 E= 4.082710D+00 MO Center= -6.3D-01, 3.2D-01, -9.7D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.668352 13 C s 227 2.764110 9 C px 91 2.337555 4 C s 226 -2.098596 9 C s 253 1.886238 10 N s 229 1.791068 9 C pz 149 1.554151 6 C s 336 1.456909 13 C py 95 -1.447300 4 C s 172 -1.454231 7 C s Vector 324 Occ=0.000000D+00 E= 4.086999D+00 MO Center= 6.8D-01, 2.1D-01, 2.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -3.314902 13 C s 118 3.137484 5 C s 173 -2.803217 7 C px 227 -2.795526 9 C px 147 2.612096 6 C py 95 -2.584464 4 C s 149 2.590332 6 C s 203 2.112069 8 O s 239 1.953007 9 C d -2 340 -1.764026 13 C py Vector 325 Occ=0.000000D+00 E= 4.102568D+00 MO Center= 1.6D+00, -3.9D-01, 2.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 2.562590 6 C s 226 2.103274 9 C s 118 -1.844122 5 C s 172 -1.767236 7 C s 173 1.377448 7 C px 147 -1.164522 6 C py 390 -1.164732 16 H s 380 -1.072976 15 H s 149 -1.036257 6 C s 257 0.973249 10 N s Vector 326 Occ=0.000000D+00 E= 4.112169D+00 MO Center= 1.5D+00, -4.4D-01, 1.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 2.667877 7 C s 145 -2.401276 6 C s 41 1.661828 2 N s 118 1.645277 5 C s 92 -1.605607 4 C px 334 -1.597394 13 C s 380 1.565734 15 H s 93 1.255682 4 C py 116 1.108929 5 C py 226 -1.114393 9 C s Vector 327 Occ=0.000000D+00 E= 4.126338D+00 MO Center= 2.8D-01, 2.1D-01, -8.5D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.892936 6 C s 95 -5.354959 4 C s 334 3.715278 13 C s 227 1.909176 9 C px 340 -1.913436 13 C py 178 1.786109 7 C py 231 -1.749330 9 C px 390 1.654538 16 H s 93 -1.640055 4 C py 92 1.624291 4 C px Vector 328 Occ=0.000000D+00 E= 4.155575D+00 MO Center= 1.6D+00, -1.5D+00, 4.2D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.321654 6 C s 95 -2.101217 4 C s 334 1.227189 13 C s 253 -1.106958 10 N s 177 -1.101113 7 C px 227 -1.007967 9 C px 93 -0.892068 4 C py 385 -0.878087 15 H pz 97 -0.862710 4 C py 173 -0.842635 7 C px Vector 329 Occ=0.000000D+00 E= 4.168290D+00 MO Center= 8.0D-01, -4.9D-01, 8.8D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.331897 6 C s 95 -2.323252 4 C s 257 -2.246132 10 N s 173 -1.818874 7 C px 227 -1.776519 9 C px 253 -1.717345 10 N s 118 -1.654081 5 C s 226 1.633714 9 C s 177 -1.587010 7 C px 91 1.563525 4 C s Vector 330 Occ=0.000000D+00 E= 4.203723D+00 MO Center= 1.2D+00, 4.5D-01, 4.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 -3.819379 7 C s 91 3.602692 4 C s 226 2.965727 9 C s 334 -2.773303 13 C s 95 -2.700650 4 C s 228 -2.592611 9 C py 257 2.525144 10 N s 37 -2.442509 2 N s 149 2.322404 6 C s 118 -1.899422 5 C s Vector 331 Occ=0.000000D+00 E= 4.242940D+00 MO Center= -2.9D-01, 2.5D-01, -4.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.924053 4 C s 118 -3.168443 5 C s 334 -3.066170 13 C s 149 2.627978 6 C s 95 -2.429095 4 C s 253 2.354047 10 N s 228 -1.913037 9 C py 37 -1.686955 2 N s 145 1.632043 6 C s 172 1.631408 7 C s Vector 332 Occ=0.000000D+00 E= 4.278246D+00 MO Center= 3.9D-01, -1.3D-01, 9.2D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.032513 6 C s 91 2.357743 4 C s 334 -2.212109 13 C s 335 -1.993391 13 C px 41 -1.795587 2 N s 172 -1.593442 7 C s 337 -1.517677 13 C pz 93 1.480711 4 C py 37 1.321705 2 N s 174 1.326112 7 C py Vector 333 Occ=0.000000D+00 E= 4.299690D+00 MO Center= 4.8D-01, 3.9D-01, -8.4D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.024614 7 C s 226 -6.329366 9 C s 91 -3.013461 4 C s 380 2.405907 15 H s 334 2.325319 13 C s 41 2.265338 2 N s 335 2.265098 13 C px 145 -2.071715 6 C s 199 -1.934684 8 O s 95 -1.734527 4 C s Vector 334 Occ=0.000000D+00 E= 4.354717D+00 MO Center= 1.2D+00, 7.0D-01, 4.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.379039 6 C s 95 4.203564 4 C s 145 -3.254092 6 C s 150 2.070302 6 C px 178 -2.026736 7 C py 401 -1.955734 17 H s 203 1.888891 8 O s 118 1.843301 5 C s 231 1.797030 9 C px 162 -1.725470 6 C d 2 Vector 335 Occ=0.000000D+00 E= 4.364949D+00 MO Center= 2.1D-01, -5.6D-01, -1.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.373418 6 C s 118 -6.631927 5 C s 172 -5.783934 7 C s 334 -5.571140 13 C s 226 5.195598 9 C s 91 4.405213 4 C s 174 2.860398 7 C py 146 -2.603849 6 C px 228 -2.558504 9 C py 120 -2.480093 5 C py Vector 336 Occ=0.000000D+00 E= 4.392330D+00 MO Center= 6.1D-01, 3.1D-01, 2.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.449222 6 C s 95 4.554350 4 C s 149 -4.192365 6 C s 118 -3.591432 5 C s 390 -3.023386 16 H s 162 2.776290 6 C d 2 91 2.244208 4 C s 185 -2.058607 7 C d -2 120 -1.952660 5 C py 93 1.894553 4 C py Vector 337 Occ=0.000000D+00 E= 4.418485D+00 MO Center= -7.4D-01, 6.7D-01, -9.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.608232 6 C s 95 5.411258 4 C s 118 -4.642055 5 C s 226 4.512725 9 C s 91 2.815264 4 C s 173 2.481331 7 C px 172 -2.353102 7 C s 334 -2.183315 13 C s 177 1.961578 7 C px 421 -1.899683 19 H s Vector 338 Occ=0.000000D+00 E= 4.428420D+00 MO Center= 8.4D-01, -7.2D-01, -1.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.266164 7 C s 118 4.439239 5 C s 119 -3.726911 5 C px 92 -3.275792 4 C px 145 -3.096031 6 C s 147 -2.833523 6 C py 91 -2.654344 4 C s 336 2.215674 13 C py 226 -2.059726 9 C s 93 1.717342 4 C py Vector 339 Occ=0.000000D+00 E= 4.452400D+00 MO Center= 9.6D-01, -1.3D-01, -8.8D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.308531 4 C s 173 -5.193045 7 C px 226 -4.704238 9 C s 147 4.653442 6 C py 119 3.671444 5 C px 145 3.227206 6 C s 174 2.985532 7 C py 227 -2.880142 9 C px 118 -2.265553 5 C s 92 2.177718 4 C px Vector 340 Occ=0.000000D+00 E= 4.500603D+00 MO Center= -8.9D-01, -9.9D-02, 2.5D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 7.670120 13 C py 91 6.761482 4 C s 93 4.797710 4 C py 95 -3.974032 4 C s 227 3.637735 9 C px 149 3.337110 6 C s 335 -3.224904 13 C px 120 -2.322766 5 C py 172 -2.265616 7 C s 41 2.139432 2 N s Vector 341 Occ=0.000000D+00 E= 4.537789D+00 MO Center= 9.5D-01, 2.4D-01, 3.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.695356 5 C s 145 -4.652363 6 C s 173 -4.474805 7 C px 147 4.069507 6 C py 226 -4.071489 9 C s 172 3.675000 7 C s 227 -3.584850 9 C px 119 2.749138 5 C px 120 2.675481 5 C py 174 2.353254 7 C py Vector 342 Occ=0.000000D+00 E= 4.624989D+00 MO Center= -5.5D-02, -2.1D-01, 1.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 2.953217 4 C px 336 -2.477367 13 C py 173 -2.390305 7 C px 119 2.377968 5 C px 177 -1.815048 7 C px 227 -1.778293 9 C px 258 -1.778979 10 N px 93 -1.716241 4 C py 147 1.578293 6 C py 311 1.578114 12 O s Vector 343 Occ=0.000000D+00 E= 4.657602D+00 MO Center= -1.6D-01, 5.1D-02, 1.6D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.518263 13 C s 145 -2.656321 6 C s 119 2.360704 5 C px 95 -2.223803 4 C s 284 2.178397 11 O s 149 2.147467 6 C s 185 -1.976561 7 C d -2 14 -1.895589 1 O s 227 1.790226 9 C px 93 -1.755500 4 C py Vector 344 Occ=0.000000D+00 E= 4.697745D+00 MO Center= -4.0D-02, -3.6D-01, -3.2D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.437070 6 C s 149 -2.040217 6 C s 95 2.029062 4 C s 336 1.908321 13 C py 231 1.886174 9 C px 390 -1.870025 16 H s 14 1.546800 1 O s 42 -1.541956 2 N px 150 1.404302 6 C px 334 -1.404130 13 C s Vector 345 Occ=0.000000D+00 E= 4.762031D+00 MO Center= 7.3D-01, -8.5D-01, 1.2D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.803289 5 C s 95 5.050271 4 C s 149 -5.005019 6 C s 145 -4.269881 6 C s 91 -4.209482 4 C s 380 -3.728513 15 H s 131 -2.517988 5 C d -2 174 -2.253055 7 C py 178 -2.080827 7 C py 162 -1.945554 6 C d 2 Vector 346 Occ=0.000000D+00 E= 4.898869D+00 MO Center= 3.3D-01, 7.2D-01, 4.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 6.082660 9 C s 253 -4.032595 10 N s 145 -3.044244 6 C s 150 -2.205964 6 C px 91 2.157323 4 C s 334 -2.120464 13 C s 390 2.083917 16 H s 257 -1.976600 10 N s 149 1.817850 6 C s 95 -1.706128 4 C s Vector 347 Occ=0.000000D+00 E= 4.901315D+00 MO Center= -5.2D-01, -9.7D-01, -2.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.899366 4 C s 37 -3.709984 2 N s 95 -3.446083 4 C s 149 3.106202 6 C s 226 -2.701227 9 C s 253 2.598058 10 N s 334 -1.568862 13 C s 89 -1.502522 4 C py 39 -1.430384 2 N py 231 -1.260717 9 C px Vector 348 Occ=0.000000D+00 E= 5.029609D+00 MO Center= -4.6D-01, 7.2D-01, 2.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.121200 9 C s 334 -2.259980 13 C s 91 1.787020 4 C s 145 1.447857 6 C s 253 -1.388986 10 N s 149 1.076646 6 C s 337 -1.012388 13 C pz 118 -0.985546 5 C s 120 -0.970082 5 C py 124 -0.898872 5 C py Vector 349 Occ=0.000000D+00 E= 5.038988D+00 MO Center= -6.5D-01, -1.5D+00, -4.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.717560 4 C s 149 -1.657674 6 C s 226 -1.046316 9 C s 172 0.881243 7 C s 48 0.856006 2 N d 1 53 -0.825795 2 N d 1 37 -0.741316 2 N s 91 0.623328 4 C s 178 -0.598402 7 C py 231 0.580908 9 C px Vector 350 Occ=0.000000D+00 E= 5.053020D+00 MO Center= 6.6D-01, -3.5D-01, 2.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.091168 6 C s 334 -3.927998 13 C s 174 2.125214 7 C py 91 2.111431 4 C s 149 1.784533 6 C s 228 -1.650339 9 C py 226 1.533785 9 C s 172 -1.355681 7 C s 257 1.334858 10 N s 150 1.307181 6 C px Vector 351 Occ=0.000000D+00 E= 5.068428D+00 MO Center= -6.7D-01, -2.1D-01, -3.2D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.020059 9 C s 95 1.953608 4 C s 172 -1.940684 7 C s 149 -1.894504 6 C s 253 -0.835034 10 N s 227 0.799051 9 C px 334 0.800255 13 C s 37 0.740601 2 N s 91 -0.716024 4 C s 92 0.717992 4 C px Vector 352 Occ=0.000000D+00 E= 5.073389D+00 MO Center= -3.9D-01, 9.8D-03, 8.7D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.656830 7 C s 226 -1.206499 9 C s 145 -1.031175 6 C s 410 0.997949 18 H s 227 -0.860836 9 C px 334 -0.846614 13 C s 411 0.730525 18 H s 124 0.698185 5 C py 232 0.666597 9 C py 173 -0.617563 7 C px Vector 353 Occ=0.000000D+00 E= 5.189838D+00 MO Center= 1.2D+00, 1.6D+00, 9.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.548808 4 C s 149 -2.334967 6 C s 340 1.155071 13 C py 198 1.109805 8 O pz 179 -1.093689 7 C pz 311 -0.921327 12 O s 194 -0.889039 8 O pz 233 0.886014 9 C pz 177 0.863800 7 C px 202 -0.842766 8 O pz Vector 354 Occ=0.000000D+00 E= 5.206292D+00 MO Center= 5.2D-01, -1.3D+00, -1.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.161719 5 C s 226 -1.613332 9 C s 14 1.499017 1 O s 145 -1.403034 6 C s 124 -1.314378 5 C py 336 1.319596 13 C py 334 -1.144300 13 C s 332 1.113685 13 C py 68 -1.079713 3 O s 91 1.060889 4 C s Vector 355 Occ=0.000000D+00 E= 5.219864D+00 MO Center= -8.8D-02, -3.2D-01, 2.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.502155 6 C s 95 2.380183 4 C s 231 1.213357 9 C px 233 1.107800 9 C pz 9 0.936590 1 O pz 179 -0.870427 7 C pz 5 -0.763327 1 O pz 178 -0.750584 7 C py 336 -0.655206 13 C py 306 -0.644480 12 O pz Vector 356 Occ=0.000000D+00 E= 5.223617D+00 MO Center= 1.3D-01, -3.0D-01, 1.3D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.508047 4 C s 149 -1.373290 6 C s 311 -1.340014 12 O s 336 1.186008 13 C py 341 1.074751 13 C pz 226 -1.043124 9 C s 259 1.041120 10 N py 143 -0.994690 6 C py 92 -0.958748 4 C px 91 0.936121 4 C s Vector 357 Occ=0.000000D+00 E= 5.228861D+00 MO Center= -3.4D-01, 1.3D-01, 2.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.767144 4 C s 149 -2.717178 6 C s 226 -1.383232 9 C s 336 1.097092 13 C py 91 1.045366 4 C s 178 -0.967039 7 C py 92 -0.952242 4 C px 37 -0.863585 2 N s 9 -0.834449 1 O pz 253 0.804009 10 N s Vector 358 Occ=0.000000D+00 E= 5.239369D+00 MO Center= -8.9D-01, -1.1D+00, -3.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.879353 4 C s 149 -2.746487 6 C s 68 1.665673 3 O s 42 1.409923 2 N px 226 -1.405346 9 C s 91 1.394059 4 C s 336 1.248052 13 C py 232 1.168427 9 C py 177 1.106431 7 C px 124 1.056700 5 C py Vector 359 Occ=0.000000D+00 E= 5.247605D+00 MO Center= -1.5D+00, -9.0D-01, -4.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.257386 4 C s 149 -4.262120 6 C s 178 -1.775705 7 C py 68 1.544803 3 O s 232 1.457421 9 C py 118 -1.359558 5 C s 177 1.316984 7 C px 231 1.298507 9 C px 41 -1.290613 2 N s 284 1.281612 11 O s Vector 360 Occ=0.000000D+00 E= 5.262468D+00 MO Center= -1.2D+00, 1.1D+00, 1.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.164646 3 O s 42 1.778064 2 N px 14 -1.297976 1 O s 336 1.042031 13 C py 258 0.967621 10 N px 311 -0.930583 12 O s 41 -0.909719 2 N s 279 0.891369 11 O pz 123 0.869836 5 C px 96 -0.831420 4 C px Vector 361 Occ=0.000000D+00 E= 5.268010D+00 MO Center= -1.6D-01, 1.8D+00, 8.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 2.912112 12 O s 149 -1.863541 6 C s 259 -1.871372 10 N py 260 -1.766708 10 N pz 95 1.715313 4 C s 226 -1.717845 9 C s 253 1.647354 10 N s 284 -1.534817 11 O s 91 1.302611 4 C s 227 1.300707 9 C px Vector 362 Occ=0.000000D+00 E= 5.284432D+00 MO Center= 3.4D-01, -2.1D+00, -3.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.271408 6 C s 95 4.920670 4 C s 14 -3.472623 1 O s 43 -3.018567 2 N py 68 2.360745 3 O s 123 2.003952 5 C px 177 1.834574 7 C px 232 1.833611 9 C py 42 1.816021 2 N px 97 1.800315 4 C py Vector 363 Occ=0.000000D+00 E= 5.317240D+00 MO Center= -7.7D-01, -1.4D+00, -5.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.520341 6 C s 95 -3.150551 4 C s 41 -2.984910 2 N s 68 1.897485 3 O s 37 1.641957 2 N s 104 -1.600456 4 C d -2 380 -1.550390 15 H s 177 -1.374290 7 C px 226 1.371535 9 C s 42 1.275638 2 N px Vector 364 Occ=0.000000D+00 E= 5.337445D+00 MO Center= -4.5D-01, 7.2D-01, 2.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 2.559423 11 O s 258 1.870803 10 N px 257 -1.852576 10 N s 118 1.734988 5 C s 226 -1.636369 9 C s 91 -1.434436 4 C s 93 -1.293540 4 C py 340 1.296676 13 C py 336 -1.249024 13 C py 145 -1.228168 6 C s Vector 365 Occ=0.000000D+00 E= 5.343441D+00 MO Center= -6.7D-01, 7.0D-01, 1.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.781728 4 C s 284 4.188376 11 O s 149 -3.889692 6 C s 257 -3.442332 10 N s 340 3.335880 13 C py 258 2.921426 10 N px 91 2.338476 4 C s 226 2.110435 9 C s 177 2.098117 7 C px 172 -2.078786 7 C s Vector 366 Occ=0.000000D+00 E= 5.390077D+00 MO Center= 1.2D-01, -3.4D-01, 4.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.996994 10 N s 143 1.946026 6 C py 115 1.798459 5 C px 149 -1.620301 6 C s 41 -1.592801 2 N s 169 -1.593449 7 C px 88 1.571848 4 C px 223 -1.578758 9 C px 95 1.472485 4 C s 173 -1.232700 7 C px Vector 367 Occ=0.000000D+00 E= 5.411376D+00 MO Center= -8.6D-01, 2.2D-01, -1.4D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -2.738909 3 O s 41 2.576160 2 N s 336 -2.123810 13 C py 340 2.129740 13 C py 42 -2.069989 2 N px 91 -1.531855 4 C s 339 1.442454 13 C px 358 -1.259846 14 O px 93 -1.220175 4 C py 412 1.163961 18 H s Vector 368 Occ=0.000000D+00 E= 5.651976D+00 MO Center= -6.1D-01, 5.9D-01, 2.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.044749 13 C s 95 2.883498 4 C s 257 -2.435906 10 N s 41 -2.358260 2 N s 149 -2.367542 6 C s 228 1.984682 9 C py 232 1.732799 9 C py 93 -1.700368 4 C py 255 1.589075 10 N py 50 -1.352300 2 N d -2 Vector 369 Occ=0.000000D+00 E= 5.674519D+00 MO Center= -7.7D-01, 5.3D-01, -1.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.416521 10 N s 149 -1.898197 6 C s 311 -1.902270 12 O s 172 -1.758955 7 C s 231 1.700193 9 C px 173 1.526220 7 C px 95 1.484025 4 C s 227 1.476696 9 C px 54 -1.321326 2 N d 2 266 -1.316543 10 N d -2 Vector 370 Occ=0.000000D+00 E= 5.691127D+00 MO Center= -5.9D-01, -4.1D-01, -1.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.181239 2 N s 93 2.092384 4 C py 39 1.863381 2 N py 172 1.743706 7 C s 255 1.514656 10 N py 50 1.504993 2 N d -2 97 1.477915 4 C py 95 1.400643 4 C s 149 -1.384667 6 C s 257 -1.359276 10 N s Vector 371 Occ=0.000000D+00 E= 5.726024D+00 MO Center= -8.5D-01, 1.3D-01, -1.1D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.718263 9 C s 118 -1.856530 5 C s 334 -1.610762 13 C s 257 -1.576406 10 N s 41 1.529306 2 N s 91 1.528383 4 C s 361 -1.489975 14 O s 341 1.429180 13 C pz 365 1.392841 14 O s 360 -1.372381 14 O pz Vector 372 Occ=0.000000D+00 E= 5.749494D+00 MO Center= -4.6D-01, -9.1D-01, -1.9D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.327350 13 C s 54 2.177746 2 N d 2 108 1.818719 4 C d 2 14 -1.777371 1 O s 311 -1.750612 12 O s 257 1.669511 10 N s 104 1.527630 4 C d -2 226 1.394813 9 C s 68 1.314802 3 O s 335 1.287994 13 C px Vector 373 Occ=0.000000D+00 E= 5.838033D+00 MO Center= 1.6D+00, 1.4D+00, 9.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.167833 4 C s 149 -3.872674 6 C s 199 -3.725820 8 O s 257 -3.042708 10 N s 232 2.602289 9 C py 178 -1.999457 7 C py 334 -1.874873 13 C s 172 1.817821 7 C s 91 1.785501 4 C s 174 1.687058 7 C py Vector 374 Occ=0.000000D+00 E= 6.193988D+00 MO Center= -8.4D-01, -9.1D-03, -1.2D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.019895 4 C s 95 -3.020825 4 C s 149 2.670953 6 C s 336 2.470098 13 C py 37 -1.887093 2 N s 420 -1.613560 19 H s 257 1.477823 10 N s 253 -1.374077 10 N s 359 1.373517 14 O py 340 -1.364214 13 C py Vector 375 Occ=0.000000D+00 E= 6.213619D+00 MO Center= -7.2D-01, 1.1D+00, -1.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.270735 9 C s 253 -2.535788 10 N s 334 -2.546528 13 C s 336 -2.446357 13 C py 41 2.431628 2 N s 95 -2.348912 4 C s 257 2.219564 10 N s 280 2.045777 11 O s 149 1.994609 6 C s 227 -1.897038 9 C px Vector 376 Occ=0.000000D+00 E= 6.246222D+00 MO Center= -8.4D-01, -9.0D-01, -3.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.990501 4 C s 37 2.892260 2 N s 149 -2.847722 6 C s 41 -2.486884 2 N s 91 -2.312582 4 C s 253 -2.170760 10 N s 64 -1.906853 3 O s 226 1.908208 9 C s 10 -1.824732 1 O s 257 1.635452 10 N s Vector 377 Occ=0.000000D+00 E= 6.348304D+00 MO Center= 2.0D+00, 1.5D+00, 1.1D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.720609 6 C s 95 2.521625 4 C s 196 -1.972609 8 O px 185 -1.847730 7 C d -2 162 1.628135 6 C d 2 390 -1.527986 16 H s 227 -1.287671 9 C px 172 1.260796 7 C s 177 1.266924 7 C px 170 -1.146469 7 C py Vector 378 Occ=0.000000D+00 E= 6.504369D+00 MO Center= -7.5D-01, 1.9D+00, 6.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 3.214147 12 O s 280 -2.616585 11 O s 311 -2.467904 12 O s 227 2.040961 9 C px 284 1.839084 11 O s 334 1.702707 13 C s 172 -1.621852 7 C s 254 -1.572142 10 N px 258 1.491887 10 N px 250 -1.482793 10 N px Vector 379 Occ=0.000000D+00 E= 6.519274D+00 MO Center= -9.5D-01, -2.2D+00, -6.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -3.124415 3 O s 334 3.027205 13 C s 10 2.921961 1 O s 118 -2.202339 5 C s 38 -2.053651 2 N px 92 2.044032 4 C px 14 -1.963705 1 O s 68 1.935157 3 O s 34 -1.842686 2 N px 93 -1.556360 4 C py Vector 380 Occ=0.000000D+00 E= 6.931040D+00 MO Center= -3.8D-01, -3.4D+00, -7.9D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.862961 1 O d 1 20 -0.436187 1 O d 0 26 -0.424304 1 O d 1 41 -0.398711 2 N s 73 0.359597 3 O d -1 19 -0.321019 1 O d -1 91 0.282344 4 C s 337 0.257818 13 C pz 365 0.230251 14 O s 18 0.223359 1 O d -2 Vector 381 Occ=0.000000D+00 E= 6.942805D+00 MO Center= -2.8D-01, 2.9D+00, 1.3D+00, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 0.855072 13 C s 318 -0.704154 12 O d 1 257 -0.654428 10 N s 319 -0.606040 12 O d 2 149 0.576248 6 C s 228 0.536649 9 C py 95 -0.435090 4 C s 254 -0.422113 10 N px 316 -0.404827 12 O d -1 323 0.347629 12 O d 1 Vector 382 Occ=0.000000D+00 E= 6.961433D+00 MO Center= -1.7D+00, -2.5D+00, -9.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.559680 6 C s 95 -1.232822 4 C s 73 -0.997050 3 O d -1 92 0.681421 4 C px 231 -0.675071 9 C px 336 -0.675629 13 C py 226 0.619370 9 C s 178 0.577859 7 C py 257 -0.579953 10 N s 118 -0.550604 5 C s Vector 383 Occ=0.000000D+00 E= 6.994390D+00 MO Center= -1.4D+00, 2.1D+00, 1.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 -0.814444 13 C py 149 0.808434 6 C s 95 -0.721069 4 C s 290 0.628456 11 O d 0 336 -0.622370 13 C py 289 0.529508 11 O d -1 365 -0.523921 14 O s 421 0.496736 19 H s 118 -0.482362 5 C s 97 0.473055 4 C py Vector 384 Occ=0.000000D+00 E= 7.021549D+00 MO Center= -9.5D-01, -1.8D+00, -5.5D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.393514 13 C s 41 -1.258020 2 N s 93 -0.944909 4 C py 118 -0.937045 5 C s 257 -0.787142 10 N s 226 0.660330 9 C s 380 0.636345 15 H s 336 -0.587014 13 C py 232 0.580567 9 C py 74 -0.559970 3 O d 0 Vector 385 Occ=0.000000D+00 E= 7.026912D+00 MO Center= 9.1D-02, 1.8D+00, 1.0D+00, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.777278 7 C s 257 1.250831 10 N s 227 -1.174265 9 C px 280 1.045924 11 O s 336 -0.981922 13 C py 229 -0.915834 9 C pz 254 0.915946 10 N px 228 -0.824374 9 C py 226 -0.709243 9 C s 173 -0.692218 7 C px Vector 386 Occ=0.000000D+00 E= 7.041062D+00 MO Center= 1.8D+00, 1.6D+00, 1.2D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 210 0.799018 8 O d 1 208 0.571959 8 O d -1 226 -0.516469 9 C s 215 -0.498066 8 O d 1 311 0.446545 12 O s 211 0.408353 8 O d 2 118 -0.381821 5 C s 213 -0.352979 8 O d -1 172 0.341463 7 C s 38 -0.333090 2 N px Vector 387 Occ=0.000000D+00 E= 7.054903D+00 MO Center= -9.0D-01, -2.2D+00, -7.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.396323 5 C s 172 1.565063 7 C s 227 -1.544842 9 C px 145 -1.451643 6 C s 10 -1.330868 1 O s 38 1.257611 2 N px 64 1.233894 3 O s 91 -1.225469 4 C s 334 -1.188576 13 C s 336 -1.114226 13 C py Vector 388 Occ=0.000000D+00 E= 7.085851D+00 MO Center= -1.3D+00, 1.8D+00, 5.7D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 2.988962 13 C py 226 -2.036046 9 C s 93 1.879506 4 C py 91 1.295475 4 C s 172 1.277827 7 C s 92 -1.241547 4 C px 307 -1.130497 12 O s 118 1.033632 5 C s 335 -0.960175 13 C px 284 -0.936643 11 O s Vector 389 Occ=0.000000D+00 E= 7.105774D+00 MO Center= 1.6D+00, 1.9D+00, 1.2D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 0.804274 5 C s 149 0.729481 6 C s 95 -0.703087 4 C s 209 -0.681578 8 O d 0 208 -0.567196 8 O d -1 334 -0.529275 13 C s 172 0.483345 7 C s 145 -0.478446 6 C s 92 -0.462966 4 C px 214 0.461464 8 O d 0 Vector 390 Occ=0.000000D+00 E= 7.118978D+00 MO Center= -8.8D-01, -2.0D+00, -5.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.720698 1 O d -1 336 -0.651462 13 C py 75 0.596336 3 O d 1 226 0.591768 9 C s 24 -0.507883 1 O d -1 337 -0.503354 13 C pz 91 -0.493946 4 C s 93 -0.481893 4 C py 334 0.443261 13 C s 80 -0.426454 3 O d 1 Vector 391 Occ=0.000000D+00 E= 7.122282D+00 MO Center= -9.8D-01, 1.5D+00, 3.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.291556 4 C s 149 -1.266054 6 C s 172 -1.004134 7 C s 226 0.797832 9 C s 118 -0.634759 5 C s 227 0.566238 9 C px 291 0.536657 11 O d 1 178 -0.499107 7 C py 231 0.499315 9 C px 232 0.498662 9 C py Vector 392 Occ=0.000000D+00 E= 7.154355D+00 MO Center= -8.4D-01, 6.7D-01, 1.9D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 1.046240 9 C s 172 -0.934175 7 C s 317 -0.612687 12 O d 0 227 0.603860 9 C px 173 0.516215 7 C px 290 0.436148 11 O d 0 322 0.428420 12 O d 0 336 -0.426903 13 C py 75 0.423851 3 O d 1 334 0.383559 13 C s Vector 393 Occ=0.000000D+00 E= 7.159912D+00 MO Center= -1.0D+00, -1.2D+00, -5.8D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.192817 5 C s 92 -1.032714 4 C px 95 -0.887689 4 C s 149 0.800103 6 C s 334 -0.794547 13 C s 119 -0.739274 5 C px 93 0.679256 4 C py 75 -0.638543 3 O d 1 227 0.625275 9 C px 232 -0.619814 9 C py Vector 394 Occ=0.000000D+00 E= 7.175922D+00 MO Center= -1.0D+00, 7.2D-01, -8.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.445970 13 C s 92 1.782681 4 C px 172 -1.667725 7 C s 118 -1.614753 5 C s 149 -1.499727 6 C s 95 1.413115 4 C s 227 1.414396 9 C px 337 0.958190 13 C pz 119 0.900823 5 C px 93 -0.853051 4 C py Vector 395 Occ=0.000000D+00 E= 7.236856D+00 MO Center= -1.0D+00, 3.5D-01, -2.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 0.806669 9 C px 256 -0.572330 10 N pz 39 -0.563697 2 N py 38 0.559472 2 N px 254 -0.559218 10 N px 255 -0.530331 10 N py 307 0.509482 12 O s 92 -0.495694 4 C px 72 -0.485394 3 O d -2 10 -0.429055 1 O s Vector 396 Occ=0.000000D+00 E= 7.257020D+00 MO Center= -1.0D+00, -4.3D-01, -2.7D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.160138 5 C s 172 1.119532 7 C s 145 -1.008387 6 C s 91 -0.760284 4 C s 68 -0.703187 3 O s 226 -0.641951 9 C s 95 -0.636066 4 C s 149 0.621085 6 C s 284 -0.612195 11 O s 72 0.601664 3 O d -2 Vector 397 Occ=0.000000D+00 E= 7.290597D+00 MO Center= -3.0D-02, -1.1D-01, -7.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.539817 7 C s 226 -2.147261 9 C s 336 1.750556 13 C py 199 -1.509786 8 O s 145 -1.457278 6 C s 118 1.329017 5 C s 228 1.149568 9 C py 203 -1.091213 8 O s 257 1.094155 10 N s 92 -1.043481 4 C px Vector 398 Occ=0.000000D+00 E= 7.311185D+00 MO Center= 1.1D+00, 1.1D+00, 5.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.427021 7 C s 199 -3.043081 8 O s 145 -2.461711 6 C s 149 1.791454 6 C s 201 1.570089 8 O py 203 -1.417606 8 O s 95 -1.313587 4 C s 400 1.207333 17 H s 178 1.177666 7 C py 336 -0.983430 13 C py Vector 399 Occ=0.000000D+00 E= 7.339823D+00 MO Center= -4.3D-01, 1.6D+00, -1.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.284595 9 C s 172 -1.720172 7 C s 365 -1.533961 14 O s 257 -1.489189 10 N s 199 1.421979 8 O s 361 -1.403820 14 O s 255 1.298898 10 N py 254 -1.128863 10 N px 228 1.014740 9 C py 420 0.930752 19 H s Vector 400 Occ=0.000000D+00 E= 7.376384D+00 MO Center= -9.5D-01, -6.8D-01, -7.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.748264 4 C s 41 -2.156791 2 N s 95 1.970586 4 C s 149 -1.846223 6 C s 253 -1.714154 10 N s 37 -1.703338 2 N s 39 -1.522529 2 N py 92 -1.247747 4 C px 172 -1.169760 7 C s 336 1.139462 13 C py Vector 401 Occ=0.000000D+00 E= 7.390249D+00 MO Center= -9.5D-01, 1.7D-01, -1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -2.150428 9 C s 91 2.028068 4 C s 361 -1.929252 14 O s 334 1.802520 13 C s 336 1.723368 13 C py 365 -1.644690 14 O s 257 1.572424 10 N s 149 1.211855 6 C s 364 -1.053561 14 O pz 92 -1.041785 4 C px Vector 402 Occ=0.000000D+00 E= 7.413955D+00 MO Center= -1.2D+00, 5.1D-01, -9.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 2.670606 10 N s 226 -2.545418 9 C s 257 2.477722 10 N s 91 2.327646 4 C s 284 -2.185988 11 O s 336 2.089783 13 C py 41 -1.972339 2 N s 227 1.590234 9 C px 68 1.521742 3 O s 149 -1.448607 6 C s Vector 403 Occ=0.000000D+00 E= 7.442663D+00 MO Center= 5.7D-01, 2.2D+00, 1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -2.975591 12 O s 253 2.803940 10 N s 307 -2.052492 12 O s 255 1.375880 10 N py 258 1.340957 10 N px 284 1.271421 11 O s 260 1.133540 10 N pz 309 1.079559 12 O py 310 1.007619 12 O pz 334 -0.988418 13 C s Vector 404 Occ=0.000000D+00 E= 7.461602D+00 MO Center= -7.5D-01, -2.9D+00, -7.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 5.418220 2 N s 10 -2.334472 1 O s 14 -2.126458 1 O s 149 1.967680 6 C s 95 -1.867681 4 C s 91 -1.748925 4 C s 64 -1.571594 3 O s 12 -1.505526 1 O py 119 -1.154691 5 C px 340 -1.129067 13 C py Vector 405 Occ=0.000000D+00 E= 7.484061D+00 MO Center= -1.4D+00, -2.0D-01, -4.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.826974 1 O s 68 -2.798742 3 O s 284 2.345998 11 O s 38 -2.139098 2 N px 92 2.101907 4 C px 42 -1.962650 2 N px 311 -1.897660 12 O s 280 1.869807 11 O s 254 1.840645 10 N px 64 -1.769347 3 O s Vector 406 Occ=0.000000D+00 E= 7.497581D+00 MO Center= -1.0D-01, 9.2D-01, 5.4D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 2.983156 12 O s 172 -2.614820 7 C s 68 -2.551347 3 O s 334 2.505236 13 C s 118 -2.458803 5 C s 284 -2.259915 11 O s 254 -2.101519 10 N px 14 1.972574 1 O s 92 1.969672 4 C px 307 1.872714 12 O s Vector 407 Occ=0.000000D+00 E= 7.510530D+00 MO Center= -3.8D-02, 9.4D-01, 4.0D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 3.766768 10 N s 14 2.756125 1 O s 95 2.427302 4 C s 68 -2.356829 3 O s 149 -2.102369 6 C s 38 -1.989733 2 N px 42 -1.978602 2 N px 92 1.941067 4 C px 280 -1.751411 11 O s 172 -1.742303 7 C s Vector 408 Occ=0.000000D+00 E= 7.650735D+00 MO Center= 2.0D+00, 1.9D+00, 1.2D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.456591 4 C s 145 2.371196 6 C s 200 2.358489 8 O px 174 2.341296 7 C py 149 -2.309973 6 C s 400 -2.280272 17 H s 334 -1.823705 13 C s 203 -1.672975 8 O s 253 1.586197 10 N s 177 1.530564 7 C px Vector 409 Occ=0.000000D+00 E= 7.713913D+00 MO Center= -8.0D-01, 4.2D-01, -1.7D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 2.238346 14 O s 420 2.136040 19 H s 334 -1.775975 13 C s 363 -1.563222 14 O py 232 1.195530 9 C py 340 -1.200357 13 C py 362 1.076476 14 O px 149 -1.030707 6 C s 231 0.989031 9 C px 364 0.987251 14 O pz Vector 410 Occ=0.000000D+00 E= 2.397848D+01 MO Center= 1.0D+00, -4.4D-01, 1.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.890820 4 C s 149 -1.558694 6 C s 137 1.086993 6 C s 110 1.077264 5 C s 334 -1.064448 13 C s 136 -0.996355 6 C s 109 -0.986354 5 C s 83 0.956666 4 C s 164 0.882486 7 C s 82 -0.875940 4 C s Vector 411 Occ=0.000000D+00 E= 2.421132D+01 MO Center= -1.2D-01, -1.7D-01, -1.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.922341 13 C s 326 1.643514 13 C s 325 -1.490794 13 C s 95 1.028845 4 C s 149 -1.027753 6 C s 83 -1.002995 4 C s 93 -0.951120 4 C py 82 0.910707 4 C s 218 -0.886032 9 C s 217 0.804370 9 C s Vector 412 Occ=0.000000D+00 E= 2.428789D+01 MO Center= 9.9D-01, 2.0D-01, 3.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 164 1.632746 7 C s 163 -1.472943 7 C s 83 -0.940307 4 C s 218 0.930525 9 C s 82 0.850184 4 C s 168 -0.853073 7 C s 217 -0.840541 9 C s 95 0.835604 4 C s 257 -0.768125 10 N s 149 -0.709109 6 C s Vector 413 Occ=0.000000D+00 E= 2.430594D+01 MO Center= 8.0D-01, 2.7D-01, 3.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 1.387337 9 C s 217 -1.254937 9 C s 164 -1.134579 7 C s 163 1.024538 7 C s 137 0.985618 6 C s 83 -0.915791 4 C s 136 -0.892916 6 C s 82 0.827872 4 C s 227 0.660843 9 C px 222 -0.603724 9 C s Vector 414 Occ=0.000000D+00 E= 2.433834D+01 MO Center= 1.3D+00, -1.1D+00, 3.8D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 1.698036 5 C s 109 -1.535098 5 C s 137 -1.124885 6 C s 136 1.017763 6 C s 83 -0.833036 4 C s 149 0.815576 6 C s 82 0.753680 4 C s 114 -0.744667 5 C s 95 -0.691411 4 C s 120 0.621774 5 C py Vector 415 Occ=0.000000D+00 E= 2.453686D+01 MO Center= 3.3D-01, -2.1D-01, -3.2D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 326 1.423191 13 C s 325 -1.273300 13 C s 149 1.167586 6 C s 95 -1.112372 4 C s 137 -0.953375 6 C s 118 -0.917827 5 C s 218 0.879378 9 C s 83 0.857317 4 C s 136 0.853779 6 C s 330 -0.809434 13 C s Vector 416 Occ=0.000000D+00 E= 3.583568D+01 MO Center= -6.6D-01, 4.0D-01, 1.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 245 -1.819647 10 N s 244 1.699454 10 N s 29 -1.412269 2 N s 28 1.319149 2 N s 149 0.902304 6 C s 257 -0.806960 10 N s 95 -0.802745 4 C s 227 -0.657866 9 C px 226 0.545045 9 C s 228 0.531548 9 C py Vector 417 Occ=0.000000D+00 E= 3.585492D+01 MO Center= -6.8D-01, -7.5D-01, -1.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 -1.820610 2 N s 28 1.699593 2 N s 245 1.413453 10 N s 244 -1.319333 10 N s 41 -0.913768 2 N s 118 0.740682 5 C s 93 -0.733689 4 C py 257 0.700647 10 N s 228 -0.630087 9 C py 172 -0.557239 7 C s Vector 418 Occ=0.000000D+00 E= 5.024060D+01 MO Center= -1.0D+00, 5.5D-01, 7.6D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.684786 10 N s 272 1.345573 11 O s 41 1.299350 2 N s 271 -1.288774 11 O s 299 1.193139 12 O s 298 -1.142798 12 O s 56 1.061534 3 O s 55 -1.016769 3 O s 2 0.904544 1 O s 1 -0.866477 1 O s Vector 419 Occ=0.000000D+00 E= 5.025493D+01 MO Center= -8.3D-01, -9.0D-01, -1.7D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.564754 2 N s 2 1.348053 1 O s 1 -1.290872 1 O s 56 1.279203 3 O s 257 -1.280200 10 N s 55 -1.224836 3 O s 299 -1.060052 12 O s 298 1.014972 12 O s 272 -0.880048 11 O s 271 0.842614 11 O s Vector 420 Occ=0.000000D+00 E= 5.027111D+01 MO Center= 1.7D+00, 1.7D+00, 1.0D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 -2.188773 8 O s 190 2.091883 8 O s 199 -1.018816 8 O s 174 0.751717 7 C py 145 0.736132 6 C s 173 0.724249 7 C px 118 -0.708966 5 C s 272 -0.680666 11 O s 271 0.651450 11 O s 334 -0.594732 13 C s Vector 421 Occ=0.000000D+00 E= 5.033798D+01 MO Center= -7.6D-01, 4.6D-01, -1.6D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 353 -2.246649 14 O s 352 2.147555 14 O s 361 -0.954644 14 O s 334 0.465030 13 C s 337 -0.433747 13 C pz 272 -0.429920 11 O s 271 0.410809 11 O s 357 0.396024 14 O s 145 0.359704 6 C s 191 -0.358772 8 O s Vector 422 Occ=0.000000D+00 E= 5.036055D+01 MO Center= -9.2D-01, 4.4D-01, 1.8D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 299 1.288838 12 O s 272 -1.229710 11 O s 298 -1.230948 12 O s 271 1.174450 11 O s 56 1.115126 3 O s 55 -1.065057 3 O s 2 -0.969491 1 O s 1 0.926037 1 O s 311 -0.615790 12 O s 280 -0.545387 11 O s Vector 423 Occ=0.000000D+00 E= 5.036713D+01 MO Center= -7.8D-01, -7.4D-01, -1.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 -1.332612 1 O s 1 1.272700 1 O s 56 1.231382 3 O s 55 -1.175915 3 O s 299 -1.106739 12 O s 298 1.056871 12 O s 272 0.882496 11 O s 271 -0.842709 11 O s 334 -0.830026 13 C s 10 -0.561282 1 O s center of mass -------------- x = -0.04122157 y = 0.02044361 z = 0.00125975 moments of inertia (a.u.) ------------------ 3490.800841464435 -189.818352649116 -441.468232539040 -189.818352649116 1802.542218608575 -877.945624744832 -441.468232539040 -877.945624744832 4102.719160691860 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -52.000000 -52.000000 103.000000 1 1 0 0 2.067084 0.810385 0.810385 0.446315 1 0 1 0 0.254277 -0.698243 -0.698243 1.650763 1 0 0 1 0.611320 0.151881 0.151881 0.307558 2 2 0 0 -62.479550 -357.272865 -357.272865 652.066180 2 1 1 0 -1.742329 -45.773289 -45.773289 89.804250 2 1 0 1 -0.342663 -117.900206 -117.900206 235.457749 2 0 2 0 -94.824952 -780.137115 -780.137115 1465.449279 2 0 1 1 -11.366564 -225.295651 -225.295651 439.224738 2 0 0 2 -67.862554 -187.382204 -187.382204 306.901854 Line search: step= 1.00 grad=-5.2D-07 hess= 2.1D-07 energy= -791.767195 mode=accept new step= 1.00 predicted energy= -791.767195 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 -------- 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 -0.14579440 -3.59252140 -0.77557575 2 N 7.0000 -0.71885627 -2.49392056 -0.71485667 3 O 8.0000 -1.92747290 -2.37183825 -0.93027429 4 C 6.0000 0.01824612 -1.34745879 -0.37437783 5 C 6.0000 1.34460907 -1.47201205 -0.05137703 6 C 6.0000 2.07705202 -0.39529185 0.42814403 7 C 6.0000 1.43682578 0.82027142 0.71029579 8 O 8.0000 2.16193102 1.81749730 1.26633158 9 C 6.0000 0.08835872 0.98338522 0.41474536 10 N 7.0000 -0.61933630 2.14953679 0.71174641 11 O 8.0000 -1.74442217 2.27873126 0.18516779 12 O 8.0000 -0.15480645 3.00956534 1.46201857 13 C 6.0000 -0.67171812 -0.02968029 -0.39424401 14 O 8.0000 -0.82213308 0.40467376 -1.75897100 15 H 1.0000 1.80060283 -2.44814587 -0.15152798 16 H 1.0000 3.13285446 -0.50093058 0.65206199 17 H 1.0000 3.05659255 1.48351529 1.36369367 18 H 1.0000 -1.67397322 -0.13780821 0.02596857 19 H 1.0000 -1.41120695 1.16345594 -1.69436463 Atomic Mass ----------- O 15.994910 N 14.003070 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 929.0474680989 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.4463145264 1.6507629644 0.3075582729 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 27 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 27 5s4p2d O 6-311++G(2d,2p) 11 27 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 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: 428 number of shells: 184 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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: 911 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 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12245E-06 Largest S eigenvalue : 8.78020E-06 !! The overlap matrix has 5 vectors deemed linearly dependent with eigenvalues: 1.12D-06 1.80D-06 2.33D-06 7.51D-06 8.78D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Time after variat. SCF: 2123.2 Time prior to 1st pass: 2123.2 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62248746 Stack Space remaining (MW): 62.26 62256420 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -791.7671950125 -1.72D+03 8.87D-07 3.41D-08 2130.7 d= 0,ls=0.0,diis 2 -791.7671949972 1.53D-08 6.30D-07 1.93D-07 2138.2 Total DFT energy = -791.767194997171 One electron energy = -2944.661376245203 Coulomb energy = 1323.035610585360 Exchange-Corr. energy = -99.188897436187 Nuclear repulsion energy = 929.047468098860 Numeric. integr. density = 104.000004573458 Total iterative time = 15.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.913835D+01 MO Center= 2.2D+00, 1.8D+00, 1.3D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.551690 8 O s 191 0.469513 8 O s Vector 2 Occ=2.000000D+00 E=-1.907824D+01 MO Center= -1.7D+00, 2.3D+00, 1.9D-01, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.551615 11 O s 272 0.469533 11 O s Vector 3 Occ=2.000000D+00 E=-1.907744D+01 MO Center= -1.6D-01, 3.0D+00, 1.5D+00, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.551612 12 O s 299 0.469530 12 O s 257 -0.030128 10 N s Vector 4 Occ=2.000000D+00 E=-1.907662D+01 MO Center= -1.9D+00, -2.4D+00, -9.3D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.551671 3 O s 56 0.469582 3 O s 41 -0.026281 2 N s Vector 5 Occ=2.000000D+00 E=-1.907285D+01 MO Center= -1.5D-01, -3.6D+00, -7.8D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.551674 1 O s 2 0.469580 1 O s 41 -0.026519 2 N s Vector 6 Occ=2.000000D+00 E=-1.906425D+01 MO Center= -8.2D-01, 4.0D-01, -1.8D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 0.551693 14 O s 353 0.469535 14 O s Vector 7 Occ=2.000000D+00 E=-1.446663D+01 MO Center= -6.2D-01, 2.1D+00, 7.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 0.557912 10 N s 245 0.465538 10 N s Vector 8 Occ=2.000000D+00 E=-1.446259D+01 MO Center= -7.2D-01, -2.5D+00, -7.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.557911 2 N s 29 0.465540 2 N s Vector 9 Occ=2.000000D+00 E=-1.019185D+01 MO Center= 1.4D+00, 8.2D-01, 7.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.563376 7 C s 164 0.463075 7 C s 95 -0.029128 4 C s Vector 10 Occ=2.000000D+00 E=-1.015556D+01 MO Center= -6.7D-01, -3.0D-02, -3.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 0.563478 13 C s 326 0.462997 13 C s Vector 11 Occ=2.000000D+00 E=-1.012908D+01 MO Center= 8.8D-02, 9.8D-01, 4.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 0.563283 9 C s 218 0.463044 9 C s Vector 12 Occ=2.000000D+00 E=-1.012408D+01 MO Center= 5.1D-02, -1.4D+00, -3.7D-01, r^2= 7.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 0.556357 4 C s 83 0.457412 4 C s 109 0.087874 5 C s 110 0.072377 5 C s Vector 13 Occ=2.000000D+00 E=-1.012177D+01 MO Center= 1.3D+00, -1.5D+00, -5.9D-02, r^2= 7.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 0.556272 5 C s 110 0.457376 5 C s 82 -0.088016 4 C s 83 -0.072262 4 C s Vector 14 Occ=2.000000D+00 E=-1.010278D+01 MO Center= 2.1D+00, -4.0D-01, 4.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 0.563170 6 C s 137 0.463035 6 C s 95 -0.028413 4 C s 149 0.028119 6 C s Vector 15 Occ=2.000000D+00 E=-1.106242D+00 MO Center= -7.5D-01, 2.4D+00, 7.7D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.402349 10 N s 303 0.265650 12 O s 276 0.251905 11 O s 257 0.218176 10 N s 307 0.203660 12 O s 280 0.190067 11 O s 253 0.163076 10 N s 245 -0.143996 10 N s 311 -0.109133 12 O s 299 -0.094741 12 O s Vector 16 Occ=2.000000D+00 E=-1.103405D+00 MO Center= -8.8D-01, -2.7D+00, -7.7D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.403213 2 N s 60 0.266511 3 O s 6 0.253918 1 O s 41 0.213492 2 N s 64 0.199884 3 O s 10 0.194527 1 O s 37 0.155584 2 N s 29 -0.144194 2 N s 14 -0.101842 1 O s 68 -0.099092 3 O s Vector 17 Occ=2.000000D+00 E=-1.002099D+00 MO Center= 2.1D+00, 1.6D+00, 1.2D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 0.502456 8 O s 199 0.422138 8 O s 191 -0.176459 8 O s 168 0.173854 7 C s 190 -0.109652 8 O s 399 0.088601 17 H s 173 -0.086232 7 C px 226 -0.081185 9 C s 174 -0.078478 7 C py 197 -0.077834 8 O py Vector 18 Occ=2.000000D+00 E=-9.275416D-01 MO Center= -8.2D-01, 1.5D+00, 1.2D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 303 -0.290441 12 O s 276 0.275208 11 O s 357 0.265556 14 O s 307 -0.249251 12 O s 280 0.240786 11 O s 361 0.224510 14 O s 250 -0.114254 10 N px 330 0.110298 13 C s 299 0.101781 12 O s 252 -0.099210 10 N pz Vector 19 Occ=2.000000D+00 E=-9.215019D-01 MO Center= -8.8D-01, -2.2D+00, -6.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.339815 1 O s 60 -0.330333 3 O s 10 0.296777 1 O s 64 -0.287940 3 O s 34 0.160465 2 N px 276 0.126706 11 O s 303 -0.121489 12 O s 2 -0.119295 1 O s 56 0.115787 3 O s 280 0.112202 11 O s Vector 20 Occ=2.000000D+00 E=-9.122108D-01 MO Center= -8.8D-01, 7.2D-01, -8.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 357 0.415156 14 O s 361 0.353037 14 O s 276 -0.199171 11 O s 280 -0.173848 11 O s 303 0.164925 12 O s 307 0.145937 12 O s 353 -0.146029 14 O s 330 0.138949 13 C s 60 -0.104144 3 O s 64 -0.091479 3 O s Vector 21 Occ=2.000000D+00 E=-7.694021D-01 MO Center= 5.4D-01, -2.9D-01, 4.4D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.216899 4 C s 114 0.210971 5 C s 95 0.207099 4 C s 222 0.197230 9 C s 141 0.175642 6 C s 149 -0.165856 6 C s 168 0.165485 7 C s 41 -0.163074 2 N s 91 0.150975 4 C s 226 0.146195 9 C s Vector 22 Occ=2.000000D+00 E=-7.179931D-01 MO Center= -1.3D-02, 1.4D-01, 1.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 222 0.265662 9 C s 257 -0.247689 10 N s 87 -0.215864 4 C s 41 0.174268 2 N s 114 -0.152971 5 C s 253 0.143833 10 N s 226 0.141515 9 C s 276 -0.126920 11 O s 280 -0.126947 11 O s 251 -0.124542 10 N py Vector 23 Occ=2.000000D+00 E=-6.786605D-01 MO Center= 6.8D-01, -4.9D-01, 9.3D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.280778 6 C s 87 -0.157851 4 C s 145 0.158606 6 C s 168 0.149884 7 C s 41 0.147979 2 N s 37 -0.136035 2 N s 114 0.131815 5 C s 33 -0.116440 2 N s 60 0.113408 3 O s 64 0.111298 3 O s Vector 24 Occ=2.000000D+00 E=-5.919290D-01 MO Center= 4.4D-01, 4.0D-01, 2.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 0.238985 5 C s 168 -0.208383 7 C s 249 0.197780 10 N s 253 0.190911 10 N s 330 -0.179210 13 C s 118 0.154620 5 C s 280 -0.143007 11 O s 276 -0.139902 11 O s 307 -0.134435 12 O s 303 -0.128401 12 O s Vector 25 Occ=2.000000D+00 E=-5.870018D-01 MO Center= 7.5D-02, -3.9D-01, -1.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.266920 13 C s 168 -0.199048 7 C s 33 -0.193188 2 N s 37 -0.194069 2 N s 334 0.157313 13 C s 10 0.147166 1 O s 172 -0.145679 7 C s 6 0.140452 1 O s 64 0.126168 3 O s 89 0.126399 4 C py Vector 26 Occ=2.000000D+00 E=-5.300118D-01 MO Center= 1.2D+00, -7.3D-02, 3.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.227357 6 C s 145 0.207472 6 C s 95 0.193461 4 C s 149 -0.193422 6 C s 114 -0.181239 5 C s 118 -0.151589 5 C s 196 0.141696 8 O px 33 0.122415 2 N s 170 -0.120589 7 C py 64 -0.116021 3 O s Vector 27 Occ=2.000000D+00 E=-4.701506D-01 MO Center= 6.5D-01, 7.1D-01, 3.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 0.189412 8 O px 222 0.166238 9 C s 226 0.157675 9 C s 249 -0.142679 10 N s 253 -0.142568 10 N s 280 0.134027 11 O s 307 0.132236 12 O s 10 -0.130306 1 O s 200 0.129401 8 O px 169 -0.127092 7 C px Vector 28 Occ=2.000000D+00 E=-4.568212D-01 MO Center= 2.9D-01, 7.1D-01, 4.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.201349 12 O s 303 0.170216 12 O s 249 -0.165408 10 N s 280 0.152772 11 O s 253 -0.143132 10 N s 276 0.129254 11 O s 334 0.119309 13 C s 196 -0.118622 8 O px 87 -0.117815 4 C s 91 -0.117508 4 C s Vector 29 Occ=2.000000D+00 E=-4.347470D-01 MO Center= -6.5D-01, -1.4D+00, -4.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.344451 6 C s 95 0.336683 4 C s 64 -0.236475 3 O s 10 -0.213038 1 O s 60 -0.199642 3 O s 6 -0.177133 1 O s 33 0.174106 2 N s 37 0.156628 2 N s 61 0.144585 3 O px 35 -0.130480 2 N py Vector 30 Occ=2.000000D+00 E=-4.143471D-01 MO Center= -3.1D-01, -1.0D-02, -1.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.126755 2 N pz 250 -0.121910 10 N px 340 0.112723 13 C py 10 -0.108843 1 O s 252 0.109318 10 N pz 280 -0.108021 11 O s 35 -0.102982 2 N py 333 0.099202 13 C pz 359 0.095817 14 O py 276 -0.093097 11 O s Vector 31 Occ=2.000000D+00 E=-4.039569D-01 MO Center= 3.3D-02, 7.6D-01, 4.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 0.205491 10 N pz 95 -0.161601 4 C s 307 -0.161652 12 O s 303 -0.132104 12 O s 149 0.130285 6 C s 248 0.130439 10 N pz 169 -0.129355 7 C px 305 -0.123739 12 O py 10 0.118165 1 O s 256 0.115521 10 N pz Vector 32 Occ=2.000000D+00 E=-4.025207D-01 MO Center= -5.8D-01, -1.4D-01, 2.1D-03, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.214928 2 N pz 251 0.161139 10 N py 252 -0.145358 10 N pz 32 0.136142 2 N pz 40 0.130984 2 N pz 63 0.114830 3 O pz 306 -0.114906 12 O pz 9 0.106625 1 O pz 247 0.102470 10 N py 256 -0.099464 10 N pz Vector 33 Occ=2.000000D+00 E=-3.939004D-01 MO Center= -3.3D-01, -1.6D-01, -8.1D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.181024 11 O s 250 0.166074 10 N px 95 0.144610 4 C s 149 -0.142764 6 C s 276 0.138816 11 O s 87 0.134236 4 C s 34 -0.116199 2 N px 380 -0.113458 15 H s 64 -0.111145 3 O s 332 -0.110054 13 C py Vector 34 Occ=2.000000D+00 E=-3.834232D-01 MO Center= -6.9D-01, -3.4D-01, -2.3D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.258780 6 C s 95 0.252411 4 C s 10 -0.190040 1 O s 280 0.171979 11 O s 307 -0.163103 12 O s 64 0.153201 3 O s 6 -0.143670 1 O s 231 0.133759 9 C px 8 0.132290 1 O py 61 -0.126636 3 O px Vector 35 Occ=2.000000D+00 E=-3.776927D-01 MO Center= -7.6D-01, 3.8D-01, -3.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.183051 12 O s 36 0.163596 2 N pz 359 -0.136886 14 O py 358 0.130326 14 O px 361 0.130255 14 O s 306 0.129238 12 O pz 251 -0.126053 10 N py 303 0.126378 12 O s 420 -0.123287 19 H s 333 -0.116780 13 C pz Vector 36 Occ=2.000000D+00 E=-3.659380D-01 MO Center= 3.1D-01, -1.2D+00, -1.4D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.200470 3 O s 149 0.194971 6 C s 95 -0.188998 4 C s 34 0.168595 2 N px 61 -0.167338 3 O px 199 0.156083 8 O s 116 0.146689 5 C py 60 0.137389 3 O s 197 0.136994 8 O py 380 -0.133914 15 H s Vector 37 Occ=2.000000D+00 E=-3.392409D-01 MO Center= 8.8D-01, -3.1D-03, 5.4D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 142 0.204317 6 C px 390 0.183206 16 H s 331 0.177279 13 C px 138 0.141307 6 C px 389 0.125937 16 H s 327 0.116532 13 C px 146 0.103599 6 C px 41 0.098507 2 N s 170 0.098429 7 C py 410 -0.098105 18 H s Vector 38 Occ=2.000000D+00 E=-3.248362D-01 MO Center= 1.0D+00, 6.4D-01, 4.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.196377 8 O pz 202 0.169637 8 O pz 95 -0.140806 4 C s 149 0.140212 6 C s 171 0.134073 7 C pz 194 0.130740 8 O pz 332 -0.122164 13 C py 197 -0.115861 8 O py 231 -0.099627 9 C px 116 -0.097319 5 C py Vector 39 Occ=2.000000D+00 E=-3.136822D-01 MO Center= 8.7D-01, 7.3D-01, 4.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.305347 4 C s 149 -0.304350 6 C s 198 -0.217794 8 O pz 202 -0.190020 8 O pz 194 -0.145410 8 O pz 332 -0.145975 13 C py 171 -0.134146 7 C pz 233 0.128607 9 C pz 196 0.122569 8 O px 231 0.102364 9 C px Vector 40 Occ=2.000000D+00 E=-2.937048D-01 MO Center= 1.3D+00, 2.6D-01, 3.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 197 0.235105 8 O py 201 0.182103 8 O py 193 0.159040 8 O py 199 0.156891 8 O s 115 -0.149748 5 C px 88 0.115832 4 C px 143 0.115114 6 C py 142 0.105727 6 C px 111 -0.104746 5 C px 390 0.104773 16 H s Vector 41 Occ=2.000000D+00 E=-2.683132D-01 MO Center= 8.7D-01, 1.9D-01, -7.6D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.205437 6 C s 95 0.203867 4 C s 360 0.175710 14 O pz 197 -0.159188 8 O py 364 0.147613 14 O pz 199 -0.139217 8 O s 170 0.138401 7 C py 116 0.132939 5 C py 361 -0.132300 14 O s 201 -0.128282 8 O py Vector 42 Occ=2.000000D+00 E=-2.398861D-01 MO Center= -2.2D-01, -4.1D-03, -6.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.216652 4 C s 361 -0.210963 14 O s 149 -0.200159 6 C s 359 0.163416 14 O py 360 0.152396 14 O pz 357 -0.139360 14 O s 363 0.133863 14 O py 364 0.131465 14 O pz 420 0.128017 19 H s 355 0.112539 14 O py Vector 43 Occ=2.000000D+00 E=-2.151916D-01 MO Center= 1.0D+00, -5.0D-01, 5.9D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.211484 5 C pz 144 0.174661 6 C pz 198 -0.161806 8 O pz 121 0.153786 5 C pz 202 -0.148845 8 O pz 113 0.132423 5 C pz 148 0.131985 6 C pz 90 0.121673 4 C pz 360 0.111400 14 O pz 140 0.110339 6 C pz Vector 44 Occ=2.000000D+00 E=-1.845312D-01 MO Center= -8.7D-01, 1.7D+00, 3.6D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 0.375613 10 N s 278 0.258342 11 O py 282 0.244009 11 O py 274 0.177479 11 O py 305 0.168696 12 O py 284 -0.156234 11 O s 304 -0.152676 12 O px 232 -0.150063 9 C py 308 -0.148240 12 O px 309 0.144869 12 O py Vector 45 Occ=2.000000D+00 E=-1.815139D-01 MO Center= -9.0D-01, -2.0D+00, -6.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.318628 2 N s 62 -0.223899 3 O py 66 -0.213425 3 O py 7 -0.166601 1 O px 8 -0.167315 1 O py 11 -0.166390 1 O px 58 -0.153870 3 O py 12 -0.140493 1 O py 9 -0.130516 1 O pz 97 0.121170 4 C py Vector 46 Occ=2.000000D+00 E=-1.771232D-01 MO Center= -9.4D-01, 1.3D+00, 3.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.287894 4 C s 149 -0.274231 6 C s 279 -0.216332 11 O pz 306 0.207038 12 O pz 283 -0.201221 11 O pz 310 0.184021 12 O pz 9 -0.149047 1 O pz 275 -0.145685 11 O pz 302 0.139120 12 O pz 13 -0.136436 1 O pz Vector 47 Occ=2.000000D+00 E=-1.761340D-01 MO Center= -9.8D-01, -1.6D+00, -5.6D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.256203 3 O pz 67 0.233125 3 O pz 9 -0.231105 1 O pz 13 -0.211797 1 O pz 59 0.172533 3 O pz 5 -0.155158 1 O pz 257 0.141203 10 N s 279 0.140270 11 O pz 283 0.132969 11 O pz 41 -0.128031 2 N s Vector 48 Occ=2.000000D+00 E=-1.628768D-01 MO Center= -8.8D-01, -1.4D-01, -9.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 0.240370 14 O px 362 0.223205 14 O px 359 0.188332 14 O py 363 0.182308 14 O py 354 0.162514 14 O px 62 0.151801 3 O py 66 0.136002 3 O py 355 0.127148 14 O py 63 -0.110794 3 O pz 58 0.102321 3 O py Vector 49 Occ=2.000000D+00 E=-1.568998D-01 MO Center= -7.9D-01, 1.5D+00, 5.4D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 0.274555 12 O px 308 0.249094 12 O px 278 0.216166 11 O py 282 0.211181 11 O py 300 0.187268 12 O px 62 -0.164489 3 O py 66 -0.154990 3 O py 274 0.146024 11 O py 309 -0.136357 12 O py 305 -0.128878 12 O py Vector 50 Occ=2.000000D+00 E=-1.519141D-01 MO Center= -7.7D-01, -1.6D+00, -5.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.308771 6 C s 95 0.290256 4 C s 7 -0.261542 1 O px 62 0.244537 3 O py 11 -0.242132 1 O px 66 0.232388 3 O py 3 -0.178717 1 O px 58 0.166088 3 O py 304 0.141055 12 O px 308 0.131872 12 O px Vector 51 Occ=2.000000D+00 E=-1.367949D-01 MO Center= 4.6D-01, 3.6D-01, 2.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 0.205398 9 C pz 198 -0.160004 8 O pz 202 -0.155017 8 O pz 171 0.152524 7 C pz 90 -0.149183 4 C pz 229 0.140063 9 C pz 175 0.133694 7 C pz 221 0.129349 9 C pz 94 -0.119444 4 C pz 117 -0.119787 5 C pz Vector 52 Occ=2.000000D+00 E=-7.860085D-02 MO Center= 3.8D-01, -3.2D-01, 4.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 148 -0.211822 6 C pz 94 0.205661 4 C pz 90 0.201986 4 C pz 144 -0.202384 6 C pz 225 0.162944 9 C pz 229 0.153866 9 C pz 95 0.131554 4 C s 140 -0.129463 6 C pz 152 -0.129004 6 C pz 86 0.128026 4 C pz Vector 53 Occ=0.000000D+00 E= 4.655551D-02 MO Center= 4.2D-02, -1.7D-01, 1.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.262445 5 C pz 175 -0.208911 7 C pz 40 -0.201528 2 N pz 121 0.198704 5 C pz 341 0.183601 13 C pz 36 -0.180063 2 N pz 98 -0.173089 4 C pz 117 0.170062 5 C pz 171 -0.170158 7 C pz 260 0.169580 10 N pz Vector 54 Occ=0.000000D+00 E= 8.071048D-02 MO Center= 4.4D+00, 4.4D-01, 1.3D+00, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 3.960600 16 H s 150 -3.410319 6 C px 95 -3.035267 4 C s 231 -1.632392 9 C px 402 1.307655 17 H s 149 1.157884 6 C s 96 -1.085071 4 C px 176 -0.964177 7 C s 230 -0.929514 9 C s 257 -0.925569 10 N s Vector 55 Occ=0.000000D+00 E= 9.073999D-02 MO Center= -2.7D-01, -1.2D-01, -1.0D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.293778 6 C s 95 -1.063400 4 C s 340 -0.741421 13 C py 422 0.476428 19 H s 412 -0.468330 18 H s 233 -0.441922 9 C pz 152 0.437316 6 C pz 177 -0.423843 7 C px 392 -0.403244 16 H s 178 0.305097 7 C py Vector 56 Occ=0.000000D+00 E= 1.100878D-01 MO Center= 3.6D+00, -1.4D+00, 6.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 4.011398 15 H s 392 3.546478 16 H s 124 3.095820 5 C py 402 -2.493453 17 H s 149 -2.423501 6 C s 150 -2.435606 6 C px 177 2.284396 7 C px 122 -1.614492 5 C s 340 1.518746 13 C py 178 1.317611 7 C py Vector 57 Occ=0.000000D+00 E= 1.258731D-01 MO Center= -1.6D+00, 6.9D-01, -6.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 3.957147 18 H s 95 -3.449609 4 C s 392 -2.970518 16 H s 339 2.924658 13 C px 149 2.528262 6 C s 422 2.067399 19 H s 340 -2.047965 13 C py 150 1.976231 6 C px 338 -1.970766 13 C s 382 1.506957 15 H s Vector 58 Occ=0.000000D+00 E= 1.386956D-01 MO Center= 1.3D+00, -4.2D-01, -2.2D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 6.426455 16 H s 382 -5.643334 15 H s 124 -4.150087 5 C py 150 -3.877151 6 C px 149 -3.115512 6 C s 123 2.380272 5 C px 422 2.191858 19 H s 402 -1.941695 17 H s 340 -1.916425 13 C py 412 -1.835476 18 H s Vector 59 Occ=0.000000D+00 E= 1.452154D-01 MO Center= 3.4D-01, -7.9D-01, 6.5D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 5.477972 15 H s 412 -5.077244 18 H s 392 -4.770487 16 H s 339 -3.947971 13 C px 124 3.641371 5 C py 150 3.241548 6 C px 341 2.118084 13 C pz 123 -2.102540 5 C px 402 2.031893 17 H s 177 -2.017291 7 C px Vector 60 Occ=0.000000D+00 E= 1.671194D-01 MO Center= 6.2D-02, 5.7D-01, 6.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.017474 10 N s 231 5.885087 9 C px 150 5.043841 6 C px 392 -4.013885 16 H s 412 3.508238 18 H s 149 -3.357479 6 C s 338 -3.126215 13 C s 177 -3.094592 7 C px 41 2.894642 2 N s 402 2.700543 17 H s Vector 61 Occ=0.000000D+00 E= 1.712182D-01 MO Center= 8.4D-01, -4.2D-01, -4.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.147771 2 N s 97 2.267220 4 C py 95 -1.707943 4 C s 98 -1.497266 4 C pz 177 -1.409244 7 C px 96 1.299392 4 C px 125 1.302921 5 C pz 382 1.225680 15 H s 341 1.181586 13 C pz 402 1.176485 17 H s Vector 62 Occ=0.000000D+00 E= 1.750709D-01 MO Center= 1.0D+00, -1.3D-01, -5.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.156446 2 N s 97 2.919025 4 C py 340 -2.907895 13 C py 232 2.704420 9 C py 95 -2.109599 4 C s 177 -1.453372 7 C px 422 1.453282 19 H s 14 -1.432025 1 O s 42 1.427868 2 N px 233 -1.314352 9 C pz Vector 63 Occ=0.000000D+00 E= 1.800068D-01 MO Center= 6.3D-01, 1.4D-01, 4.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.199556 6 C s 232 -5.097907 9 C py 95 -4.970182 4 C s 97 -3.986870 4 C py 41 -3.946401 2 N s 257 2.701764 10 N s 233 -2.583199 9 C pz 178 2.526091 7 C py 231 -2.089935 9 C px 338 1.934051 13 C s Vector 64 Occ=0.000000D+00 E= 1.839088D-01 MO Center= 3.1D+00, 5.5D-02, 7.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.035784 4 C s 149 -17.927775 6 C s 150 10.848332 6 C px 392 -8.107444 16 H s 231 7.976414 9 C px 97 7.932149 4 C py 96 5.742260 4 C px 177 5.216966 7 C px 41 5.093811 2 N s 340 4.781902 13 C py Vector 65 Occ=0.000000D+00 E= 2.003046D-01 MO Center= 1.1D+00, -9.0D-01, -7.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 2.110967 6 C px 392 -1.973577 16 H s 177 -1.701540 7 C px 125 -1.629975 5 C pz 149 1.609765 6 C s 341 1.457548 13 C pz 41 -1.432217 2 N s 152 1.308690 6 C pz 230 1.089712 9 C s 412 -1.071566 18 H s Vector 66 Occ=0.000000D+00 E= 2.062840D-01 MO Center= 6.3D-01, -1.4D-01, 1.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.825830 4 C s 232 5.816924 9 C py 257 -5.405583 10 N s 149 -4.850347 6 C s 178 -3.788967 7 C py 341 2.408176 13 C pz 179 -2.381101 7 C pz 412 -2.158196 18 H s 203 1.676784 8 O s 14 -1.651076 1 O s Vector 67 Occ=0.000000D+00 E= 2.107094D-01 MO Center= 2.1D+00, -1.1D+00, 2.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.576179 6 C s 392 -6.088645 16 H s 150 6.040239 6 C px 177 -5.102319 7 C px 382 -4.987371 15 H s 124 -4.296109 5 C py 340 -3.841115 13 C py 122 2.575724 5 C s 230 2.320229 9 C s 258 -2.328893 10 N px Vector 68 Occ=0.000000D+00 E= 2.132130D-01 MO Center= 8.3D-01, 1.2D+00, 4.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.898647 6 C s 95 -4.991976 4 C s 231 -3.254819 9 C px 177 -3.166103 7 C px 179 2.947275 7 C pz 233 -2.571968 9 C pz 311 -2.202277 12 O s 338 2.183283 13 C s 259 1.888138 10 N py 123 -1.722060 5 C px Vector 69 Occ=0.000000D+00 E= 2.180728D-01 MO Center= 7.2D-01, -1.0D-01, 4.4D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 19.893479 4 C s 149 -17.775968 6 C s 178 -9.909226 7 C py 340 6.078050 13 C py 41 -5.855133 2 N s 257 -5.788774 10 N s 232 4.724377 9 C py 230 4.649156 9 C s 123 4.176921 5 C px 150 4.165595 6 C px Vector 70 Occ=0.000000D+00 E= 2.320168D-01 MO Center= -1.1D+00, 5.2D-01, -1.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.016209 4 C s 339 -7.378996 13 C px 340 6.195897 13 C py 149 -5.034014 6 C s 412 -4.885675 18 H s 233 -4.002821 9 C pz 341 3.298963 13 C pz 231 2.657088 9 C px 422 -2.131171 19 H s 338 2.023327 13 C s Vector 71 Occ=0.000000D+00 E= 2.327693D-01 MO Center= 7.3D-01, -4.7D-01, -1.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -6.466038 6 C s 95 6.427983 4 C s 178 -4.545969 7 C py 179 -4.400036 7 C pz 232 4.124734 9 C py 233 4.102732 9 C pz 257 -4.022959 10 N s 123 2.824793 5 C px 97 2.801134 4 C py 41 -2.369545 2 N s Vector 72 Occ=0.000000D+00 E= 2.421186D-01 MO Center= -5.0D-01, 4.2D-01, -7.6D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 7.257979 13 C px 412 7.113351 18 H s 257 -6.530641 10 N s 232 4.054849 9 C py 233 -3.743699 9 C pz 179 3.185081 7 C pz 149 -2.436202 6 C s 284 2.358162 11 O s 178 -2.217818 7 C py 392 -1.815716 16 H s Vector 73 Occ=0.000000D+00 E= 2.434037D-01 MO Center= -2.8D-01, -6.5D-02, 1.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 12.375597 10 N s 232 -9.509585 9 C py 97 -7.765853 4 C py 95 -6.240904 4 C s 41 -5.956079 2 N s 178 5.706829 7 C py 123 -5.517722 5 C px 149 5.485291 6 C s 124 5.238261 5 C py 151 -4.455330 6 C py Vector 74 Occ=0.000000D+00 E= 2.494817D-01 MO Center= 1.4D+00, -7.8D-01, 1.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -39.384536 6 C s 95 38.069195 4 C s 177 13.266704 7 C px 178 -10.700903 7 C py 123 10.223079 5 C px 231 10.188951 9 C px 340 8.731268 13 C py 41 -6.264549 2 N s 257 5.610791 10 N s 341 5.512138 13 C pz Vector 75 Occ=0.000000D+00 E= 2.527426D-01 MO Center= 8.9D-01, -7.7D-01, 9.8D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -9.662034 4 C s 41 9.165151 2 N s 124 -9.042535 5 C py 382 -6.874039 15 H s 149 6.733632 6 C s 340 -6.635900 13 C py 151 5.530336 6 C py 150 -4.873610 6 C px 392 4.018182 16 H s 97 3.771474 4 C py Vector 76 Occ=0.000000D+00 E= 2.586415D-01 MO Center= -7.4D-02, -5.2D-02, 1.8D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -18.959433 6 C s 95 18.522699 4 C s 340 6.847911 13 C py 231 6.491355 9 C px 311 5.059418 12 O s 341 4.791827 13 C pz 177 4.577833 7 C px 233 4.402609 9 C pz 98 -4.042825 4 C pz 257 -3.907369 10 N s Vector 77 Occ=0.000000D+00 E= 2.664856D-01 MO Center= 3.8D-01, -5.9D-01, -2.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.381034 4 C s 149 -13.054748 6 C s 232 10.914953 9 C py 231 9.999346 9 C px 150 9.218249 6 C px 178 -8.790303 7 C py 392 -7.565107 16 H s 233 6.768685 9 C pz 382 6.342804 15 H s 339 -5.769879 13 C px Vector 78 Occ=0.000000D+00 E= 2.683767D-01 MO Center= -5.8D-01, -4.0D-01, -3.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -20.514603 6 C s 95 19.681103 4 C s 340 9.332888 13 C py 233 8.008278 9 C pz 341 -7.533221 13 C pz 98 6.808811 4 C pz 177 6.799633 7 C px 124 5.000613 5 C py 41 4.967001 2 N s 178 -4.939094 7 C py Vector 79 Occ=0.000000D+00 E= 2.703767D-01 MO Center= 1.6D+00, -1.0D+00, -3.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.886461 4 C s 149 -10.767921 6 C s 125 7.572331 5 C pz 98 -6.877090 4 C pz 341 5.667352 13 C pz 152 -5.463932 6 C pz 178 -5.425404 7 C py 232 5.408324 9 C py 179 5.321220 7 C pz 150 4.667040 6 C px Vector 80 Occ=0.000000D+00 E= 2.818672D-01 MO Center= 5.8D-01, -1.5D-01, 3.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -11.190889 6 C s 95 11.024089 4 C s 177 10.757591 7 C px 123 6.586707 5 C px 150 -6.518088 6 C px 96 -5.883082 4 C px 124 4.558740 5 C py 258 4.070768 10 N px 178 -3.468022 7 C py 42 3.395907 2 N px Vector 81 Occ=0.000000D+00 E= 2.889997D-01 MO Center= 1.1D+00, -2.9D-02, 5.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.766657 6 C s 95 -7.040343 4 C s 177 -6.897189 7 C px 392 -6.579487 16 H s 41 6.386599 2 N s 150 6.316497 6 C px 14 -3.902467 1 O s 284 3.614467 11 O s 311 -3.333954 12 O s 203 3.302091 8 O s Vector 82 Occ=0.000000D+00 E= 3.020063D-01 MO Center= -1.1D+00, -1.7D-01, -3.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.487028 4 C s 149 -14.543335 6 C s 340 14.114412 13 C py 257 -10.043570 10 N s 42 -9.932634 2 N px 68 -8.767353 3 O s 284 8.154175 11 O s 96 6.500459 4 C px 341 6.518121 13 C pz 258 6.415780 10 N px Vector 83 Occ=0.000000D+00 E= 3.059395D-01 MO Center= -4.3D-01, -6.0D-02, 2.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -74.277326 6 C s 95 72.874131 4 C s 178 -24.954373 7 C py 231 23.418610 9 C px 177 17.852062 7 C px 232 16.962410 9 C py 340 15.015597 13 C py 123 14.058626 5 C px 233 12.384660 9 C pz 230 9.538433 9 C s Vector 84 Occ=0.000000D+00 E= 3.174458D-01 MO Center= 6.1D-01, 2.9D-01, 2.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.412282 10 N s 232 -8.178130 9 C py 311 -5.732036 12 O s 233 -3.645264 9 C pz 124 -3.532270 5 C py 150 3.238200 6 C px 341 3.073351 13 C pz 259 2.986470 10 N py 392 -2.669744 16 H s 260 2.605537 10 N pz Vector 85 Occ=0.000000D+00 E= 3.226981D-01 MO Center= 2.4D-01, -1.6D-01, -3.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 23.224861 6 C s 95 -17.611788 4 C s 231 -12.865521 9 C px 41 -11.669485 2 N s 97 -9.616204 4 C py 257 -8.650398 10 N s 96 -6.809166 4 C px 150 -5.467886 6 C px 340 -4.170747 13 C py 338 4.002453 13 C s Vector 86 Occ=0.000000D+00 E= 3.281424D-01 MO Center= 2.4D-01, -8.6D-01, 5.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 12.422113 2 N s 97 12.394641 4 C py 232 9.160133 9 C py 257 -7.355942 10 N s 340 -7.366750 13 C py 14 -6.276863 1 O s 43 -5.119443 2 N py 124 -5.062940 5 C py 231 -3.960039 9 C px 177 3.490338 7 C px Vector 87 Occ=0.000000D+00 E= 3.297619D-01 MO Center= -5.2D-02, -3.7D-01, 3.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 17.224981 4 C s 149 -12.482261 6 C s 41 -8.681965 2 N s 257 -6.908668 10 N s 150 5.989560 6 C px 340 6.005699 13 C py 178 -5.184243 7 C py 231 5.054440 9 C px 232 4.741085 9 C py 230 4.253815 9 C s Vector 88 Occ=0.000000D+00 E= 3.403795D-01 MO Center= 9.0D-02, 1.9D-01, -2.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -13.340774 10 N s 97 13.250415 4 C py 232 12.623973 9 C py 41 12.468402 2 N s 149 -11.051442 6 C s 95 10.597583 4 C s 311 6.186856 12 O s 233 5.905877 9 C pz 96 4.977852 4 C px 340 -4.882976 13 C py Vector 89 Occ=0.000000D+00 E= 3.492466D-01 MO Center= -2.0D-01, -5.8D-01, -6.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 6.344575 6 C px 231 5.351471 9 C px 124 -4.198284 5 C py 392 -3.447404 16 H s 258 -3.420418 10 N px 257 3.391826 10 N s 177 -3.217229 7 C px 149 -3.190984 6 C s 284 -3.089591 11 O s 96 2.978667 4 C px Vector 90 Occ=0.000000D+00 E= 3.547110D-01 MO Center= -3.2D-01, -7.0D-02, -5.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.691576 10 N s 340 -4.622655 13 C py 95 -3.338941 4 C s 41 -3.142927 2 N s 149 2.870845 6 C s 98 -1.940178 4 C pz 232 -1.574787 9 C py 150 1.560696 6 C px 43 -1.469860 2 N py 124 -1.386519 5 C py Vector 91 Occ=0.000000D+00 E= 3.620802D-01 MO Center= 1.6D-01, 1.0D-01, -4.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 25.786089 4 C s 149 -23.178057 6 C s 150 10.864559 6 C px 340 10.638896 13 C py 97 8.032385 4 C py 96 7.621828 4 C px 231 7.564785 9 C px 42 -7.078761 2 N px 68 -5.942439 3 O s 41 5.720513 2 N s Vector 92 Occ=0.000000D+00 E= 3.655993D-01 MO Center= -4.9D-01, 5.5D-02, -3.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 8.722577 9 C py 41 8.351454 2 N s 149 -7.247898 6 C s 95 7.027301 4 C s 98 6.676140 4 C pz 97 6.075181 4 C py 178 -5.348154 7 C py 259 -4.336103 10 N py 257 -4.148835 10 N s 311 3.134854 12 O s Vector 93 Occ=0.000000D+00 E= 3.728221D-01 MO Center= 7.5D-02, 8.3D-01, 5.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 14.590968 10 N s 232 -6.809482 9 C py 41 5.694212 2 N s 284 -5.538151 11 O s 231 5.292842 9 C px 178 4.615341 7 C py 179 3.849234 7 C pz 258 -3.516817 10 N px 233 -3.457435 9 C pz 230 -3.089021 9 C s Vector 94 Occ=0.000000D+00 E= 3.800020D-01 MO Center= 1.1D-01, 2.3D-01, -1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 26.337117 6 C s 95 -22.589282 4 C s 177 -12.554570 7 C px 340 -10.798071 13 C py 178 7.902430 7 C py 257 -7.427560 10 N s 123 -6.247466 5 C px 258 -4.914943 10 N px 311 4.627871 12 O s 231 -4.396316 9 C px Vector 95 Occ=0.000000D+00 E= 3.844097D-01 MO Center= 2.6D-01, 8.4D-01, 2.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 11.118254 4 C s 149 -10.516824 6 C s 340 5.875088 13 C py 177 4.601961 7 C px 41 -3.676440 2 N s 311 -3.172034 12 O s 150 3.099385 6 C px 260 2.764388 10 N pz 172 2.203521 7 C s 258 2.124568 10 N px Vector 96 Occ=0.000000D+00 E= 3.900499D-01 MO Center= 1.8D-01, 6.9D-01, 1.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.988105 4 C s 340 8.688762 13 C py 149 -6.749097 6 C s 177 5.616262 7 C px 232 -4.612542 9 C py 341 -3.766299 13 C pz 150 3.346692 6 C px 233 3.131005 9 C pz 339 2.875452 13 C px 392 -2.731833 16 H s Vector 97 Occ=0.000000D+00 E= 3.934778D-01 MO Center= 4.2D-01, -4.3D-02, 3.8D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.123761 4 C s 149 -6.668638 6 C s 340 5.966816 13 C py 41 4.061804 2 N s 124 4.004083 5 C py 178 -3.931598 7 C py 179 -3.237139 7 C pz 382 3.120244 15 H s 258 3.038943 10 N px 150 2.846120 6 C px Vector 98 Occ=0.000000D+00 E= 3.985135D-01 MO Center= 5.6D-01, -5.4D-01, 3.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.853373 6 C s 124 6.029455 5 C py 150 5.469179 6 C px 382 5.335469 15 H s 123 -5.028291 5 C px 392 -4.266195 16 H s 177 -3.933043 7 C px 95 -3.837650 4 C s 179 3.106605 7 C pz 381 2.880895 15 H s Vector 99 Occ=0.000000D+00 E= 4.046343D-01 MO Center= 2.6D-01, 1.8D-01, 3.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -15.488415 6 C s 95 14.318655 4 C s 257 10.759955 10 N s 177 7.051249 7 C px 97 6.750760 4 C py 150 5.208318 6 C px 98 5.176655 4 C pz 231 4.822099 9 C px 233 4.757927 9 C pz 43 -3.558892 2 N py Vector 100 Occ=0.000000D+00 E= 4.101395D-01 MO Center= 1.3D-01, -3.7D-01, 8.5D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.738192 4 C s 340 12.573934 13 C py 149 -11.831281 6 C s 124 7.019373 5 C py 177 6.942699 7 C px 151 -6.798229 6 C py 41 -6.200537 2 N s 232 -5.660097 9 C py 150 4.905543 6 C px 97 -4.692009 4 C py Vector 101 Occ=0.000000D+00 E= 4.148051D-01 MO Center= 3.0D-02, 7.0D-01, 1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.951444 6 C s 95 -7.066819 4 C s 339 5.961353 13 C px 150 4.344540 6 C px 260 3.609234 10 N pz 412 3.347054 18 H s 311 -3.209940 12 O s 340 -3.178147 13 C py 392 -3.138305 16 H s 177 -2.750418 7 C px Vector 102 Occ=0.000000D+00 E= 4.184441D-01 MO Center= 5.7D-02, -8.2D-01, -1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 11.387503 6 C px 231 11.106685 9 C px 149 -9.521735 6 C s 95 8.010606 4 C s 392 -6.680327 16 H s 257 6.506106 10 N s 124 5.508222 5 C py 338 -5.507730 13 C s 382 4.511798 15 H s 96 4.289030 4 C px Vector 103 Occ=0.000000D+00 E= 4.264794D-01 MO Center= -5.4D-02, -2.1D-02, 1.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 55.374960 4 C s 149 -50.881245 6 C s 178 -19.430560 7 C py 232 19.014853 9 C py 41 -17.926700 2 N s 177 14.173092 7 C px 231 13.194482 9 C px 230 9.222256 9 C s 97 8.672623 4 C py 341 7.321788 13 C pz Vector 104 Occ=0.000000D+00 E= 4.320433D-01 MO Center= -8.2D-02, -5.0D-01, -3.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 11.244566 2 N px 123 8.777047 5 C px 68 7.960414 3 O s 96 -7.724866 4 C px 149 -7.313091 6 C s 43 -7.150994 2 N py 14 -6.756786 1 O s 95 6.662385 4 C s 178 -6.398928 7 C py 232 6.108476 9 C py Vector 105 Occ=0.000000D+00 E= 4.335932D-01 MO Center= -1.8D-01, 1.0D+00, 3.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 32.013139 4 C s 149 -30.677494 6 C s 231 15.856677 9 C px 178 -10.472113 7 C py 258 -10.326797 10 N px 233 10.173886 9 C pz 150 9.354726 6 C px 232 8.138330 9 C py 260 -7.788377 10 N pz 311 7.584029 12 O s Vector 106 Occ=0.000000D+00 E= 4.409171D-01 MO Center= 2.1D-01, -7.5D-01, -1.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 34.498788 6 C s 95 -31.337547 4 C s 177 -14.139876 7 C px 123 -11.102469 5 C px 178 10.416647 7 C py 340 -8.202152 13 C py 233 -8.075007 9 C pz 150 7.381095 6 C px 231 -6.838271 9 C px 392 -6.157195 16 H s Vector 107 Occ=0.000000D+00 E= 4.452562D-01 MO Center= 4.6D-03, -5.7D-01, -3.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 7.214246 4 C pz 203 -6.474838 8 O s 177 6.038972 7 C px 44 -5.639287 2 N pz 150 -5.425546 6 C px 259 -4.146472 10 N py 149 -4.085401 6 C s 340 3.953982 13 C py 341 -3.947303 13 C pz 392 3.704351 16 H s Vector 108 Occ=0.000000D+00 E= 4.472944D-01 MO Center= 8.5D-02, -2.8D-01, 8.5D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.633762 4 C s 149 -6.369429 6 C s 177 4.972712 7 C px 232 4.271658 9 C py 124 3.722021 5 C py 382 3.497062 15 H s 179 3.368560 7 C pz 259 -3.305545 10 N py 203 -2.788475 8 O s 341 2.680343 13 C pz Vector 109 Occ=0.000000D+00 E= 4.556448D-01 MO Center= -3.3D-01, 2.8D-01, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.506254 6 C s 95 -9.610262 4 C s 232 -6.777214 9 C py 233 -6.745557 9 C pz 340 6.765389 13 C py 97 -6.463620 4 C py 257 -5.048733 10 N s 178 4.474987 7 C py 231 -4.427957 9 C px 177 -4.120916 7 C px Vector 110 Occ=0.000000D+00 E= 4.582650D-01 MO Center= 2.8D-01, -1.1D-01, 4.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 18.156140 6 C s 95 -13.999745 4 C s 124 -9.570064 5 C py 203 -8.761373 8 O s 233 -7.909655 9 C pz 340 -7.828339 13 C py 177 -6.569158 7 C px 178 6.027203 7 C py 382 -5.543580 15 H s 338 5.073446 13 C s Vector 111 Occ=0.000000D+00 E= 4.676619D-01 MO Center= -4.7D-01, 4.8D-01, -4.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 -8.993196 13 C px 231 8.178459 9 C px 179 -5.808446 7 C pz 43 4.428732 2 N py 177 -4.399051 7 C px 95 4.152652 4 C s 68 -4.130149 3 O s 259 4.126833 10 N py 340 4.128145 13 C py 258 -4.022740 10 N px Vector 112 Occ=0.000000D+00 E= 4.739904D-01 MO Center= -1.2D-01, -2.3D-02, 1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.235940 4 C s 149 -11.033575 6 C s 258 -7.118084 10 N px 150 6.633879 6 C px 42 -6.484253 2 N px 96 6.087726 4 C px 231 6.070909 9 C px 151 -5.508814 6 C py 284 -5.448565 11 O s 123 -5.308454 5 C px Vector 113 Occ=0.000000D+00 E= 4.795806D-01 MO Center= -3.4D-01, 4.1D-01, 3.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.198448 4 C s 232 -9.055743 9 C py 149 -8.034574 6 C s 259 8.053211 10 N py 340 7.367187 13 C py 177 5.524592 7 C px 311 -4.134376 12 O s 338 3.931077 13 C s 43 -3.865599 2 N py 341 3.607608 13 C pz Vector 114 Occ=0.000000D+00 E= 4.845086D-01 MO Center= -7.2D-01, -2.5D-02, -3.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -58.266029 6 C s 95 56.229556 4 C s 231 26.334130 9 C px 340 17.225897 13 C py 178 -16.888224 7 C py 150 11.487397 6 C px 232 10.313014 9 C py 177 9.985125 7 C px 338 -8.643956 13 C s 233 7.775358 9 C pz Vector 115 Occ=0.000000D+00 E= 4.863390D-01 MO Center= 5.4D-01, 1.3D+00, 5.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 178 10.642281 7 C py 95 -9.504282 4 C s 149 8.018737 6 C s 203 -6.942835 8 O s 232 -6.569438 9 C py 123 -4.612917 5 C px 124 4.359935 5 C py 230 -3.960110 9 C s 257 3.672480 10 N s 382 3.202300 15 H s Vector 116 Occ=0.000000D+00 E= 4.951639D-01 MO Center= -1.5D-01, -1.7D-01, -3.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 9.822270 6 C s 95 -7.328967 4 C s 203 6.556527 8 O s 42 -4.481744 2 N px 124 -4.237019 5 C py 177 -4.256198 7 C px 341 -3.903729 13 C pz 340 -3.858163 13 C py 401 -3.816285 17 H s 98 3.639149 4 C pz Vector 117 Occ=0.000000D+00 E= 5.071561D-01 MO Center= -2.6D-01, -4.8D-01, -5.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.026933 2 N py 340 7.002569 13 C py 14 6.539636 1 O s 421 -5.275039 19 H s 95 4.967990 4 C s 97 -4.813615 4 C py 260 4.516771 10 N pz 41 -4.373414 2 N s 149 -3.838798 6 C s 232 -3.624812 9 C py Vector 118 Occ=0.000000D+00 E= 5.113766D-01 MO Center= -4.1D-01, -6.0D-01, -6.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 28.589560 4 C s 149 -28.257591 6 C s 177 11.591404 7 C px 232 10.999075 9 C py 97 10.564226 4 C py 43 -7.816271 2 N py 178 -7.441023 7 C py 233 6.540331 9 C pz 14 -5.273770 1 O s 123 5.206556 5 C px Vector 119 Occ=0.000000D+00 E= 5.182293D-01 MO Center= 1.8D-01, 2.0D-02, -4.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 9.211097 13 C py 97 -6.906817 4 C py 203 -6.534335 8 O s 96 -5.791120 4 C px 68 5.632895 3 O s 41 -5.597148 2 N s 42 5.550261 2 N px 124 5.101108 5 C py 232 -4.844210 9 C py 177 4.815507 7 C px Vector 120 Occ=0.000000D+00 E= 5.345023D-01 MO Center= 2.8D-01, 1.3D+00, 6.1D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 27.914358 4 C s 149 -23.456128 6 C s 257 -18.007507 10 N s 232 16.000441 9 C py 178 -11.087774 7 C py 259 -9.125177 10 N py 311 8.583241 12 O s 233 8.291531 9 C pz 150 6.462039 6 C px 41 -6.349320 2 N s Vector 121 Occ=0.000000D+00 E= 5.429954D-01 MO Center= 8.5D-02, 1.8D-02, 1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 19.411372 4 C s 149 -18.976872 6 C s 257 -10.419018 10 N s 340 8.721626 13 C py 41 8.327363 2 N s 284 6.321044 11 O s 178 -6.230564 7 C py 177 5.979082 7 C px 68 -5.673936 3 O s 232 5.537600 9 C py Vector 122 Occ=0.000000D+00 E= 5.463710D-01 MO Center= -1.8D-01, -6.5D-01, -7.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -39.675450 6 C s 95 39.404125 4 C s 231 12.220275 9 C px 178 -12.020637 7 C py 232 11.745687 9 C py 177 11.562044 7 C px 341 8.422919 13 C pz 233 7.604405 9 C pz 365 7.641442 14 O s 123 6.518102 5 C px Vector 123 Occ=0.000000D+00 E= 5.547948D-01 MO Center= -7.2D-01, -3.2D-01, -2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 21.855488 2 N s 14 -9.326990 1 O s 68 -8.328177 3 O s 257 6.776055 10 N s 95 -6.370212 4 C s 284 -5.895990 11 O s 149 4.573242 6 C s 311 -3.902657 12 O s 96 3.739637 4 C px 341 -3.718342 13 C pz Vector 124 Occ=0.000000D+00 E= 5.583163D-01 MO Center= -1.1D+00, -1.8D-01, -4.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 17.022514 10 N s 41 14.510060 2 N s 232 -10.351534 9 C py 178 7.491344 7 C py 95 -7.357377 4 C s 284 -7.147968 11 O s 97 7.055283 4 C py 339 6.497458 13 C px 68 -5.905519 3 O s 42 -5.040327 2 N px Vector 125 Occ=0.000000D+00 E= 5.731987D-01 MO Center= -3.8D-01, 1.1D+00, -6.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 15.476052 14 O s 149 -13.118494 6 C s 257 11.462538 10 N s 95 10.584300 4 C s 231 8.368891 9 C px 421 -8.233691 19 H s 258 -6.225760 10 N px 284 -6.022050 11 O s 340 -5.398193 13 C py 338 -4.799639 13 C s Vector 126 Occ=0.000000D+00 E= 5.811261D-01 MO Center= -3.8D-01, 3.7D-01, -1.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 28.341174 10 N s 41 -17.789892 2 N s 232 -13.124889 9 C py 284 -12.625426 11 O s 311 -10.779329 12 O s 14 10.078818 1 O s 97 -9.387428 4 C py 259 5.547676 10 N py 43 5.103936 2 N py 68 4.398473 3 O s Vector 127 Occ=0.000000D+00 E= 5.996692D-01 MO Center= 3.5D-01, -2.3D-01, 2.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -36.798269 6 C s 95 35.837265 4 C s 41 -16.834087 2 N s 178 -12.462232 7 C py 232 11.603436 9 C py 231 10.973528 9 C px 68 8.633153 3 O s 177 8.141161 7 C px 311 7.806007 12 O s 233 6.210485 9 C pz Vector 128 Occ=0.000000D+00 E= 6.223020D-01 MO Center= 1.1D+00, -2.8D-01, 1.2D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 12.930260 6 C s 95 -11.343315 4 C s 284 6.443647 11 O s 68 -5.849917 3 O s 232 -5.583209 9 C py 14 5.334567 1 O s 43 4.968593 2 N py 311 -4.849033 12 O s 178 4.736354 7 C py 97 -4.662626 4 C py Vector 129 Occ=0.000000D+00 E= 6.377519D-01 MO Center= 5.2D-01, -2.4D-01, 3.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -12.644567 12 O s 149 -12.171165 6 C s 68 12.057748 3 O s 42 9.799847 2 N px 257 9.564259 10 N s 95 9.352467 4 C s 177 7.958320 7 C px 258 7.591207 10 N px 14 -7.419559 1 O s 123 6.161078 5 C px Vector 130 Occ=0.000000D+00 E= 6.441576D-01 MO Center= 7.2D-01, 8.1D-01, 4.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 15.678574 12 O s 284 -11.951704 11 O s 258 -9.592348 10 N px 260 -8.149503 10 N pz 340 -7.638688 13 C py 97 7.055136 4 C py 41 6.237620 2 N s 259 -5.960293 10 N py 232 5.469909 9 C py 401 -4.316566 17 H s Vector 131 Occ=0.000000D+00 E= 6.483841D-01 MO Center= 5.7D-01, -8.8D-01, 1.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.616635 3 O s 150 9.618238 6 C px 42 7.879938 2 N px 14 -7.006856 1 O s 392 -6.446940 16 H s 43 -6.355443 2 N py 41 -6.103003 2 N s 145 -5.599979 6 C s 118 5.571539 5 C s 172 5.467772 7 C s Vector 132 Occ=0.000000D+00 E= 6.636511D-01 MO Center= 5.6D-01, 2.0D-01, -2.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 6.544324 13 C py 257 5.359154 10 N s 95 5.203692 4 C s 149 -4.996609 6 C s 68 -4.787177 3 O s 150 4.790677 6 C px 42 -4.553262 2 N px 41 4.264787 2 N s 311 -3.841535 12 O s 96 3.246448 4 C px Vector 133 Occ=0.000000D+00 E= 6.752986D-01 MO Center= 5.8D-01, -1.5D-01, 9.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 7.613918 11 O s 340 -7.543572 13 C py 257 -6.159166 10 N s 14 -5.789952 1 O s 149 5.100743 6 C s 97 4.973394 4 C py 43 -4.872361 2 N py 68 4.572288 3 O s 232 4.423124 9 C py 42 4.295646 2 N px Vector 134 Occ=0.000000D+00 E= 6.818784D-01 MO Center= 6.1D-02, 4.0D-01, 4.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 26.430691 4 C s 149 -26.332444 6 C s 311 -13.596922 12 O s 284 13.402513 11 O s 68 -11.337045 3 O s 340 11.371443 13 C py 14 10.957220 1 O s 178 -10.334892 7 C py 42 -9.676504 2 N px 258 9.577168 10 N px Vector 135 Occ=0.000000D+00 E= 6.869372D-01 MO Center= 4.4D-01, -1.0D+00, -2.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 16.131401 1 O s 149 14.117297 6 C s 95 -12.762804 4 C s 68 -12.318974 3 O s 42 -10.582653 2 N px 43 9.592934 2 N py 232 -6.465146 9 C py 123 -6.290541 5 C px 178 6.313633 7 C py 97 -5.935245 4 C py Vector 136 Occ=0.000000D+00 E= 6.961755D-01 MO Center= 2.6D-01, -6.1D-01, -1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -17.406821 6 C s 95 16.499917 4 C s 97 8.184234 4 C py 14 -8.059904 1 O s 41 6.087237 2 N s 232 5.848535 9 C py 421 -5.496373 19 H s 178 -5.164133 7 C py 123 4.824717 5 C px 231 4.652768 9 C px Vector 137 Occ=0.000000D+00 E= 7.003322D-01 MO Center= 1.1D+00, -5.2D-01, 1.8D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.207459 2 N s 149 -6.315095 6 C s 95 6.211749 4 C s 232 5.694649 9 C py 97 5.009860 4 C py 257 -4.833731 10 N s 311 4.059729 12 O s 98 3.893986 4 C pz 233 3.259865 9 C pz 96 3.200808 4 C px Vector 138 Occ=0.000000D+00 E= 7.107261D-01 MO Center= 4.1D-01, 5.2D-01, 3.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.340436 6 C s 95 -9.219540 4 C s 41 -8.087993 2 N s 257 -5.080374 10 N s 97 -4.852820 4 C py 177 -4.734754 7 C px 336 -3.926343 13 C py 68 3.398771 3 O s 284 3.295861 11 O s 340 -3.136078 13 C py Vector 139 Occ=0.000000D+00 E= 7.205131D-01 MO Center= 4.2D-01, -5.8D-01, 1.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 -6.959058 13 C py 41 6.569813 2 N s 95 -6.233010 4 C s 14 -5.822560 1 O s 311 4.815908 12 O s 43 -4.776055 2 N py 97 4.303424 4 C py 258 -4.298056 10 N px 177 -3.912613 7 C px 149 3.650829 6 C s Vector 140 Occ=0.000000D+00 E= 7.235647D-01 MO Center= 1.0D+00, 3.4D-01, 4.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 231 6.116748 9 C px 118 -5.352737 5 C s 177 -4.106012 7 C px 258 -3.945560 10 N px 145 3.518376 6 C s 150 3.518833 6 C px 120 -3.050774 5 C py 147 -3.040130 6 C py 257 3.023450 10 N s 96 2.967333 4 C px Vector 141 Occ=0.000000D+00 E= 7.470851D-01 MO Center= 1.9D-01, -1.4D-01, 1.9D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.684993 4 C s 149 -18.657294 6 C s 340 9.243871 13 C py 257 -8.915765 10 N s 177 7.834923 7 C px 284 5.661363 11 O s 178 -5.568853 7 C py 232 4.680803 9 C py 41 -4.384861 2 N s 258 4.125602 10 N px Vector 142 Occ=0.000000D+00 E= 7.530373D-01 MO Center= 1.0D+00, -3.6D-01, 1.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.678279 1 O s 95 5.505663 4 C s 149 -4.725405 6 C s 42 -4.294166 2 N px 172 -4.222589 7 C s 124 4.003100 5 C py 43 3.682686 2 N py 91 3.675747 4 C s 68 -3.622951 3 O s 147 3.530697 6 C py Vector 143 Occ=0.000000D+00 E= 7.594077D-01 MO Center= 1.3D-02, -4.9D-02, -2.1D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.865117 4 C s 149 -12.720536 6 C s 340 9.307885 13 C py 68 -5.729796 3 O s 14 4.910557 1 O s 42 -4.747079 2 N px 177 3.967057 7 C px 231 3.846816 9 C px 150 3.220712 6 C px 339 -3.207256 13 C px Vector 144 Occ=0.000000D+00 E= 7.774419D-01 MO Center= 7.6D-02, -9.0D-02, -2.8D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.904366 4 C s 149 -14.526823 6 C s 284 8.185609 11 O s 177 8.044632 7 C px 41 -7.374136 2 N s 311 -6.678179 12 O s 340 6.619372 13 C py 258 6.148567 10 N px 260 5.264966 10 N pz 150 -4.734448 6 C px Vector 145 Occ=0.000000D+00 E= 7.900250D-01 MO Center= -2.8D-01, -2.2D-01, 1.6D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.089361 6 C s 95 -6.053762 4 C s 411 -5.769744 18 H s 97 4.925944 4 C py 233 -4.766700 9 C pz 41 4.595659 2 N s 177 -4.542111 7 C px 340 -4.311335 13 C py 339 -3.859471 13 C px 232 -3.790172 9 C py Vector 146 Occ=0.000000D+00 E= 7.981957D-01 MO Center= -1.0D-01, 1.8D-01, -1.4D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.727129 10 N s 233 4.339100 9 C pz 260 -4.048447 10 N pz 149 -3.989184 6 C s 259 -3.744003 10 N py 338 -3.352765 13 C s 228 -3.319222 9 C py 284 -3.332155 11 O s 341 -3.234558 13 C pz 172 -2.843661 7 C s Vector 147 Occ=0.000000D+00 E= 8.052955D-01 MO Center= 5.5D-01, -6.5D-01, 1.6D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.147065 10 N s 41 4.586448 2 N s 227 4.415853 9 C px 232 -3.395058 9 C py 411 -2.877071 18 H s 93 2.797482 4 C py 172 -2.798680 7 C s 341 2.678352 13 C pz 421 -2.670766 19 H s 231 2.632387 9 C px Vector 148 Occ=0.000000D+00 E= 8.106735D-01 MO Center= 9.0D-01, -7.8D-01, -4.4D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.162537 2 N s 97 6.635617 4 C py 124 -5.540216 5 C py 340 -4.888867 13 C py 381 -4.091035 15 H s 14 -3.701998 1 O s 150 -3.714863 6 C px 123 3.681689 5 C px 232 3.293512 9 C py 151 3.252073 6 C py Vector 149 Occ=0.000000D+00 E= 8.272791D-01 MO Center= 6.4D-01, -5.3D-01, 1.4D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.413018 10 N s 124 -5.757745 5 C py 381 -4.770862 15 H s 120 -4.205147 5 C py 365 -3.249070 14 O s 41 3.210612 2 N s 382 -3.154537 15 H s 226 3.111351 9 C s 123 3.021403 5 C px 232 -2.836440 9 C py Vector 150 Occ=0.000000D+00 E= 8.312966D-01 MO Center= -1.4D-01, -7.1D-02, -4.7D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.959000 13 C s 257 3.027775 10 N s 227 2.912865 9 C px 172 -2.248867 7 C s 411 -1.945663 18 H s 150 -1.902353 6 C px 253 1.857959 10 N s 120 -1.740769 5 C py 381 -1.670455 15 H s 92 1.598712 4 C px Vector 151 Occ=0.000000D+00 E= 8.450863D-01 MO Center= 8.9D-01, -4.1D-01, -4.1D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 10.135070 6 C px 95 8.877916 4 C s 149 -6.736302 6 C s 146 5.393860 6 C px 392 -5.336885 16 H s 123 -5.269596 5 C px 42 -5.151825 2 N px 145 -5.023006 6 C s 391 -4.791924 16 H s 93 -4.725734 4 C py Vector 152 Occ=0.000000D+00 E= 8.570106D-01 MO Center= 1.7D+00, 4.9D-01, 5.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 9.621420 6 C px 95 8.154449 4 C s 231 8.027027 9 C px 149 -6.520866 6 C s 145 4.765410 6 C s 392 -4.189456 16 H s 391 -4.058176 16 H s 258 -3.479108 10 N px 96 3.254151 4 C px 177 -3.081630 7 C px Vector 153 Occ=0.000000D+00 E= 8.746016D-01 MO Center= 1.2D+00, 7.3D-01, 7.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.465703 10 N s 95 -4.102850 4 C s 150 -3.588204 6 C px 259 -3.010779 10 N py 97 -2.946572 4 C py 124 2.960357 5 C py 149 2.945541 6 C s 258 2.691913 10 N px 228 -2.570797 9 C py 253 2.508242 10 N s Vector 154 Occ=0.000000D+00 E= 8.853997D-01 MO Center= 6.2D-01, 1.1D-01, 4.4D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.869005 6 C s 41 5.384337 2 N s 227 -4.917107 9 C px 365 -4.382288 14 O s 173 -4.330279 7 C px 68 -3.158911 3 O s 95 3.078207 4 C s 229 -2.959109 9 C pz 336 -2.541248 13 C py 97 2.336599 4 C py Vector 155 Occ=0.000000D+00 E= 9.007698D-01 MO Center= 1.4D+00, -7.3D-01, 2.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.081369 6 C s 119 -5.532446 5 C px 147 -5.558852 6 C py 124 -3.990515 5 C py 92 -3.428313 4 C px 284 -3.220455 11 O s 118 -3.134121 5 C s 336 2.965441 13 C py 258 -2.946770 10 N px 174 -2.872948 7 C py Vector 156 Occ=0.000000D+00 E= 9.072698D-01 MO Center= 9.3D-01, -3.4D-01, 6.5D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 12.220130 6 C s 95 -10.725654 4 C s 227 -8.307466 9 C px 118 7.482699 5 C s 257 -6.884238 10 N s 177 -6.639608 7 C px 173 -6.600937 7 C px 147 5.529732 6 C py 91 -5.165072 4 C s 203 5.024174 8 O s Vector 157 Occ=0.000000D+00 E= 9.280960D-01 MO Center= 7.8D-01, 7.3D-01, 4.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.848041 10 N s 226 -7.610429 9 C s 95 -7.211788 4 C s 232 -6.511093 9 C py 149 4.929191 6 C s 311 -4.417354 12 O s 233 -2.960638 9 C pz 97 -2.866015 4 C py 178 2.668833 7 C py 145 2.330593 6 C s Vector 158 Occ=0.000000D+00 E= 9.352725D-01 MO Center= 1.1D+00, -4.3D-01, 7.9D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -16.814505 6 C s 95 16.048366 4 C s 118 10.962604 5 C s 257 7.694372 10 N s 231 7.397955 9 C px 150 7.289613 6 C px 92 -6.527276 4 C px 172 -6.180976 7 C s 226 -5.379604 9 C s 334 -4.714887 13 C s Vector 159 Occ=0.000000D+00 E= 9.474518D-01 MO Center= -8.0D-02, -3.5D-01, -5.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.612060 4 C s 149 -14.273545 6 C s 41 -10.131956 2 N s 118 7.907205 5 C s 92 -7.490294 4 C px 91 5.889063 4 C s 336 5.293297 13 C py 145 -5.253467 6 C s 43 -4.817230 2 N py 178 -4.772732 7 C py Vector 160 Occ=0.000000D+00 E= 9.678198D-01 MO Center= 8.9D-01, 2.4D-01, 4.6D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.023721 4 C s 149 -7.093124 6 C s 91 6.537545 4 C s 172 6.234955 7 C s 41 -5.707996 2 N s 177 5.332769 7 C px 203 -4.917150 8 O s 228 -3.712710 9 C py 226 -3.549242 9 C s 119 3.018319 5 C px Vector 161 Occ=0.000000D+00 E= 9.740051D-01 MO Center= 3.5D-01, -1.2D+00, -2.7D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 9.831782 2 N s 91 -9.022788 4 C s 93 6.929375 4 C py 119 -4.994030 5 C px 334 -4.436037 13 C s 97 4.127946 4 C py 92 -4.019067 4 C px 118 3.759027 5 C s 258 -3.252868 10 N px 145 3.229010 6 C s Vector 162 Occ=0.000000D+00 E= 9.837954D-01 MO Center= 4.1D-01, 4.7D-02, 1.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 12.396731 9 C s 95 8.358071 4 C s 149 -7.115468 6 C s 172 -5.846355 7 C s 173 5.555852 7 C px 91 5.462997 4 C s 232 4.691423 9 C py 257 -4.379106 10 N s 93 4.281582 4 C py 231 4.042421 9 C px Vector 163 Occ=0.000000D+00 E= 9.913720D-01 MO Center= 1.2D+00, 4.0D-02, 2.8D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 173 10.358768 7 C px 95 -9.052707 4 C s 149 7.568334 6 C s 91 -7.310629 4 C s 147 -7.313852 6 C py 203 -6.897246 8 O s 172 6.079612 7 C s 119 -5.998435 5 C px 93 5.844292 4 C py 145 -5.674971 6 C s Vector 164 Occ=0.000000D+00 E= 1.005853D+00 MO Center= 5.5D-02, 7.4D-01, 2.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.036776 6 C s 228 -7.799661 9 C py 118 -6.692057 5 C s 174 6.455325 7 C py 334 -4.974768 13 C s 95 -4.499416 4 C s 149 4.340992 6 C s 92 3.924918 4 C px 229 -3.424360 9 C pz 203 -3.331191 8 O s Vector 165 Occ=0.000000D+00 E= 1.013344D+00 MO Center= 1.1D-01, -1.9D-01, -2.8D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.483690 13 C s 118 -5.474033 5 C s 257 -4.771057 10 N s 92 4.740903 4 C px 232 4.278836 9 C py 93 -3.561193 4 C py 336 -3.317683 13 C py 340 -3.213830 13 C py 339 -3.090168 13 C px 41 -3.025160 2 N s Vector 166 Occ=0.000000D+00 E= 1.018991D+00 MO Center= -2.1D-01, -9.7D-01, -4.0D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -18.334446 6 C s 95 18.165401 4 C s 177 5.894603 7 C px 41 -5.856220 2 N s 178 -5.194843 7 C py 231 5.106506 9 C px 91 4.977215 4 C s 93 -4.315112 4 C py 118 3.678988 5 C s 123 3.673504 5 C px Vector 167 Occ=0.000000D+00 E= 1.027462D+00 MO Center= -6.7D-01, -7.6D-02, 9.2D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -16.363148 6 C s 95 15.499161 4 C s 231 6.352906 9 C px 232 5.251926 9 C py 178 -4.430899 7 C py 177 4.326718 7 C px 97 3.420935 4 C py 98 3.296109 4 C pz 150 3.099831 6 C px 259 -3.046819 10 N py Vector 168 Occ=0.000000D+00 E= 1.030044D+00 MO Center= 9.8D-02, 9.3D-01, 1.1D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 13.832754 6 C s 95 -11.273622 4 C s 257 -7.936307 10 N s 177 -6.650882 7 C px 174 -5.334078 7 C py 203 5.341833 8 O s 340 -4.757749 13 C py 226 4.621598 9 C s 231 -3.678523 9 C px 233 -3.583992 9 C pz Vector 169 Occ=0.000000D+00 E= 1.054837D+00 MO Center= 1.5D-01, 5.9D-01, 6.6D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.494721 7 C s 203 -7.124823 8 O s 174 5.965293 7 C py 227 -4.369207 9 C px 95 3.967211 4 C s 229 -2.846551 9 C pz 175 2.480133 7 C pz 149 -2.413726 6 C s 228 -2.342848 9 C py 145 2.125198 6 C s Vector 170 Occ=0.000000D+00 E= 1.069764D+00 MO Center= -2.3D-01, -9.9D-01, -1.8D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.070266 2 N s 226 7.285475 9 C s 172 -5.843727 7 C s 95 -5.271271 4 C s 149 5.010727 6 C s 68 -4.240259 3 O s 173 3.344814 7 C px 340 3.266671 13 C py 145 2.874275 6 C s 284 2.788086 11 O s Vector 171 Occ=0.000000D+00 E= 1.090865D+00 MO Center= 2.7D-01, 9.6D-01, 3.9D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.606771 10 N s 226 5.987135 9 C s 95 -4.624580 4 C s 334 -4.090434 13 C s 149 3.763769 6 C s 365 -3.589801 14 O s 311 -3.099394 12 O s 145 2.912460 6 C s 228 -2.829784 9 C py 337 -2.692691 13 C pz Vector 172 Occ=0.000000D+00 E= 1.095856D+00 MO Center= 4.8D-01, -5.0D-01, -3.2D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.871093 4 C s 149 -11.066746 6 C s 91 -8.463604 4 C s 334 7.740848 13 C s 41 -7.409487 2 N s 178 -5.242356 7 C py 231 4.011577 9 C px 93 -3.943969 4 C py 120 3.911820 5 C py 232 3.924471 9 C py Vector 173 Occ=0.000000D+00 E= 1.115124D+00 MO Center= 5.7D-01, 6.8D-01, 3.2D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.388376 6 C s 118 -8.090334 5 C s 174 6.393113 7 C py 257 6.371618 10 N s 91 5.895131 4 C s 173 -5.774994 7 C px 227 -4.363005 9 C px 334 -4.243566 13 C s 284 -4.180648 11 O s 340 -4.023265 13 C py Vector 174 Occ=0.000000D+00 E= 1.127419D+00 MO Center= 4.1D-01, -1.7D-01, 2.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 8.029780 5 C s 95 7.444187 4 C s 149 -7.353152 6 C s 91 -5.846444 4 C s 92 -3.766525 4 C px 119 -3.770436 5 C px 41 -3.369953 2 N s 340 3.211747 13 C py 145 -3.181863 6 C s 177 2.806505 7 C px Vector 175 Occ=0.000000D+00 E= 1.139054D+00 MO Center= 7.8D-01, -2.4D-01, 6.3D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 13.451442 6 C s 172 -12.803148 7 C s 226 10.080624 9 C s 118 -9.108188 5 C s 91 8.940792 4 C s 146 -7.982615 6 C px 95 7.583151 4 C s 174 7.007517 7 C py 149 -6.880085 6 C s 334 -6.732107 13 C s Vector 176 Occ=0.000000D+00 E= 1.156450D+00 MO Center= 2.8D-01, 6.3D-01, 1.2D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.943363 4 C s 149 -14.910898 6 C s 172 -11.281187 7 C s 226 9.559765 9 C s 118 -6.186935 5 C s 91 6.030732 4 C s 178 -6.026042 7 C py 173 5.267594 7 C px 231 5.044571 9 C px 340 4.949413 13 C py Vector 177 Occ=0.000000D+00 E= 1.160824D+00 MO Center= -7.7D-02, -4.5D-02, -5.3D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 9.469740 13 C s 227 7.238734 9 C px 172 -6.386016 7 C s 173 4.281024 7 C px 174 -4.186450 7 C py 118 3.862093 5 C s 229 3.742042 9 C pz 145 -3.598616 6 C s 336 3.056950 13 C py 91 -3.000390 4 C s Vector 178 Occ=0.000000D+00 E= 1.191542D+00 MO Center= -2.8D-01, 3.9D-01, -4.5D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 13.313846 9 C s 172 -10.476337 7 C s 334 -5.298554 13 C s 173 4.815700 7 C px 91 4.714432 4 C s 95 -4.657466 4 C s 227 4.472865 9 C px 335 -4.462135 13 C px 149 3.286541 6 C s 118 -3.163722 5 C s Vector 179 Occ=0.000000D+00 E= 1.203927D+00 MO Center= 9.1D-03, -3.1D-01, -9.5D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 6.147916 6 C s 172 -3.999242 7 C s 311 -3.586624 12 O s 91 3.178057 4 C s 149 -3.037911 6 C s 95 3.011743 4 C s 257 2.929194 10 N s 334 -2.921699 13 C s 226 2.865781 9 C s 336 2.828567 13 C py Vector 180 Occ=0.000000D+00 E= 1.214799D+00 MO Center= -1.0D-01, 7.5D-02, -1.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -11.149798 6 C s 118 11.076654 5 C s 120 4.359247 5 C py 92 -3.982199 4 C px 146 3.986787 6 C px 336 3.604510 13 C py 174 -3.194023 7 C py 41 -3.029723 2 N s 253 3.006126 10 N s 227 2.544824 9 C px Vector 181 Occ=0.000000D+00 E= 1.224173D+00 MO Center= -8.6D-02, -5.5D-01, -9.1D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.180063 4 C s 149 -12.880432 6 C s 118 10.805925 5 C s 91 -9.930342 4 C s 145 -8.140417 6 C s 41 -6.522354 2 N s 120 5.012899 5 C py 231 4.732627 9 C px 178 -4.683017 7 C py 226 4.050110 9 C s Vector 182 Occ=0.000000D+00 E= 1.225713D+00 MO Center= -4.8D-01, -5.9D-01, -9.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -10.362455 6 C s 95 9.938535 4 C s 37 -5.391380 2 N s 145 -5.030217 6 C s 177 4.835624 7 C px 118 4.228285 5 C s 340 3.965854 13 C py 14 3.386623 1 O s 41 -3.120478 2 N s 124 3.096129 5 C py Vector 183 Occ=0.000000D+00 E= 1.235936D+00 MO Center= -2.5D-01, 1.4D-01, 1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.776339 4 C s 172 -5.581473 7 C s 149 -5.515101 6 C s 334 4.665859 13 C s 226 3.278127 9 C s 340 3.214285 13 C py 145 3.014890 6 C s 311 -2.998589 12 O s 118 -2.956631 5 C s 365 -2.392717 14 O s Vector 184 Occ=0.000000D+00 E= 1.242309D+00 MO Center= 4.2D-01, 6.3D-01, 5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.931032 4 C s 311 3.466145 12 O s 334 -3.156282 13 C s 95 2.753348 4 C s 149 -2.723395 6 C s 14 2.607621 1 O s 203 -2.607935 8 O s 93 2.575851 4 C py 227 2.526470 9 C px 118 -2.493411 5 C s Vector 185 Occ=0.000000D+00 E= 1.252683D+00 MO Center= 7.3D-01, 8.9D-01, 4.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -14.797490 6 C s 95 14.333430 4 C s 172 -9.128108 7 C s 178 -8.382217 7 C py 232 7.827888 9 C py 257 -4.551531 10 N s 231 4.377176 9 C px 365 4.186465 14 O s 203 4.148373 8 O s 145 3.626310 6 C s Vector 186 Occ=0.000000D+00 E= 1.255074D+00 MO Center= -4.5D-01, -1.2D+00, -3.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.380793 6 C s 118 -9.094416 5 C s 91 8.635649 4 C s 149 -7.258166 6 C s 95 6.195983 4 C s 334 -5.971055 13 C s 37 -4.185070 2 N s 172 -3.747102 7 C s 146 -3.587877 6 C px 231 3.444728 9 C px Vector 187 Occ=0.000000D+00 E= 1.256109D+00 MO Center= -2.7D-01, -1.0D+00, -3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -9.842399 5 C s 91 9.311361 4 C s 145 7.587048 6 C s 172 -3.812154 7 C s 340 3.605464 13 C py 146 -3.444164 6 C px 334 -3.341354 13 C s 120 -3.245721 5 C py 92 3.219315 4 C px 95 3.164748 4 C s Vector 188 Occ=0.000000D+00 E= 1.264887D+00 MO Center= -2.4D-01, -4.9D-01, -3.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 5.817187 9 C s 173 5.119346 7 C px 149 -4.612511 6 C s 227 4.497603 9 C px 95 4.036870 4 C s 177 3.868469 7 C px 92 -3.613457 4 C px 203 -3.363432 8 O s 257 3.320115 10 N s 172 -3.049541 7 C s Vector 189 Occ=0.000000D+00 E= 1.277336D+00 MO Center= 4.4D-01, 2.0D-01, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.873930 6 C s 149 -5.863945 6 C s 95 5.450259 4 C s 118 -5.327613 5 C s 119 -5.026667 5 C px 203 -4.380099 8 O s 174 4.328052 7 C py 68 4.289022 3 O s 120 -4.198158 5 C py 14 -4.051883 1 O s Vector 190 Occ=0.000000D+00 E= 1.279842D+00 MO Center= 8.8D-01, 6.2D-01, 4.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -15.348029 6 C s 95 14.392373 4 C s 231 6.582521 9 C px 14 4.795386 1 O s 178 -4.767977 7 C py 233 4.718518 9 C pz 179 -4.166132 7 C pz 145 -4.130472 6 C s 340 4.014405 13 C py 365 3.848616 14 O s Vector 191 Occ=0.000000D+00 E= 1.287163D+00 MO Center= -1.9D-01, 5.3D-02, 1.5D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.981257 4 C s 149 -15.003092 6 C s 145 8.667106 6 C s 340 6.078805 13 C py 178 -5.305271 7 C py 284 5.068055 11 O s 91 -4.871106 4 C s 257 -4.864953 10 N s 68 3.916907 3 O s 120 -3.895315 5 C py Vector 192 Occ=0.000000D+00 E= 1.305909D+00 MO Center= -5.0D-01, 1.2D-01, -1.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -13.057931 6 C s 95 12.684340 4 C s 226 -7.433275 9 C s 172 6.912771 7 C s 173 -5.565704 7 C px 284 -4.967761 11 O s 231 4.779017 9 C px 227 -4.645678 9 C px 340 4.548726 13 C py 93 4.068724 4 C py Vector 193 Occ=0.000000D+00 E= 1.312634D+00 MO Center= -5.3D-01, 1.3D-01, 7.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -10.231723 6 C s 118 9.714239 5 C s 172 9.078947 7 C s 95 7.183214 4 C s 149 -6.180478 6 C s 257 -6.051828 10 N s 146 5.115475 6 C px 120 4.976554 5 C py 91 -4.886873 4 C s 232 4.030199 9 C py Vector 194 Occ=0.000000D+00 E= 1.313554D+00 MO Center= -3.1D-01, -7.5D-01, -3.3D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.685301 4 C s 149 -8.557536 6 C s 226 -7.414478 9 C s 172 6.846443 7 C s 118 6.412217 5 C s 173 -5.592274 7 C px 68 -5.290830 3 O s 227 -5.247472 9 C px 91 -4.759000 4 C s 253 3.838031 10 N s Vector 195 Occ=0.000000D+00 E= 1.327981D+00 MO Center= 7.9D-02, 6.0D-01, -4.5D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 8.028543 11 O s 311 -7.869598 12 O s 334 -7.704807 13 C s 365 6.753416 14 O s 149 -6.407581 6 C s 95 5.998176 4 C s 258 5.165173 10 N px 172 4.870032 7 C s 254 4.099017 10 N px 256 3.951835 10 N pz Vector 196 Occ=0.000000D+00 E= 1.329532D+00 MO Center= -2.0D-01, 9.1D-02, -7.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -17.765358 6 C s 95 17.609541 4 C s 311 7.146421 12 O s 257 -6.279085 10 N s 178 -5.665904 7 C py 232 5.223654 9 C py 227 4.679779 9 C px 177 4.353501 7 C px 340 4.077874 13 C py 97 3.970689 4 C py Vector 197 Occ=0.000000D+00 E= 1.337182D+00 MO Center= -2.9D-01, -3.1D-01, -1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -8.417482 5 C s 14 8.107205 1 O s 68 -7.465011 3 O s 149 7.034570 6 C s 311 -6.993729 12 O s 92 6.360800 4 C px 226 -6.245978 9 C s 42 -6.163799 2 N px 172 5.946221 7 C s 227 -5.747930 9 C px Vector 198 Occ=0.000000D+00 E= 1.347741D+00 MO Center= 1.1D-01, 2.4D-01, 3.2D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.406298 13 C s 172 6.080393 7 C s 228 5.114469 9 C py 118 -4.608112 5 C s 174 -4.549285 7 C py 41 4.357486 2 N s 92 4.149423 4 C px 145 -3.835593 6 C s 253 -3.846224 10 N s 97 3.684219 4 C py Vector 199 Occ=0.000000D+00 E= 1.359913D+00 MO Center= -8.1D-01, -1.5D-01, -2.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.816841 4 C s 149 -13.147487 6 C s 232 6.247056 9 C py 14 6.132374 1 O s 178 -5.681269 7 C py 118 -5.438604 5 C s 257 -5.400218 10 N s 340 4.581451 13 C py 41 -4.419974 2 N s 43 4.251806 2 N py Vector 200 Occ=0.000000D+00 E= 1.365585D+00 MO Center= 3.5D-01, -5.5D-01, -8.1D-03, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 14.875907 7 C s 227 -9.178536 9 C px 226 -6.497796 9 C s 145 -6.414471 6 C s 334 -6.305031 13 C s 173 -5.434621 7 C px 95 -5.343272 4 C s 149 4.724814 6 C s 254 3.695009 10 N px 14 -3.650348 1 O s Vector 201 Occ=0.000000D+00 E= 1.386003D+00 MO Center= 3.8D-01, 1.3D-01, 8.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 11.707264 5 C s 145 -9.277187 6 C s 172 7.873953 7 C s 226 -5.456169 9 C s 92 -5.339000 4 C px 14 -4.422317 1 O s 120 4.369891 5 C py 146 4.121124 6 C px 311 -3.678497 12 O s 68 3.401768 3 O s Vector 202 Occ=0.000000D+00 E= 1.395576D+00 MO Center= -6.6D-01, 6.3D-02, -4.0D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 7.633600 9 C px 172 -5.984989 7 C s 149 -5.854655 6 C s 68 -5.612235 3 O s 41 5.186574 2 N s 95 5.201120 4 C s 340 4.948964 13 C py 42 -4.764397 2 N px 253 4.724811 10 N s 284 -4.494502 11 O s Vector 203 Occ=0.000000D+00 E= 1.398661D+00 MO Center= -8.4D-02, -5.5D-01, -1.6D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 14.460214 6 C s 118 -9.817664 5 C s 37 8.442334 2 N s 172 -7.424916 7 C s 93 6.802304 4 C py 120 -6.654952 5 C py 41 5.903465 2 N s 146 -5.456251 6 C px 334 -5.248549 13 C s 91 4.722434 4 C s Vector 204 Occ=0.000000D+00 E= 1.411437D+00 MO Center= 6.4D-01, -1.3D-01, -6.4D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.849822 4 C s 334 -5.707273 13 C s 118 4.879268 5 C s 145 -4.883566 6 C s 93 4.407331 4 C py 147 4.253030 6 C py 284 3.213276 11 O s 119 3.193486 5 C px 172 -3.144975 7 C s 38 3.063390 2 N px Vector 205 Occ=0.000000D+00 E= 1.417237D+00 MO Center= -3.9D-03, 8.1D-02, 5.9D-03, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 4.504554 10 N s 334 -4.485033 13 C s 340 -4.082837 13 C py 365 4.035141 14 O s 41 -3.692577 2 N s 145 -2.874071 6 C s 172 2.872632 7 C s 68 2.779240 3 O s 311 -2.731407 12 O s 254 2.648592 10 N px Vector 206 Occ=0.000000D+00 E= 1.437054D+00 MO Center= 2.6D-01, -9.4D-02, 5.9D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 11.372268 13 C s 226 -7.854242 9 C s 14 6.039107 1 O s 93 -5.218832 4 C py 68 -4.817365 3 O s 42 -4.630715 2 N px 43 3.665394 2 N py 91 -3.563991 4 C s 173 -3.521544 7 C px 335 3.454194 13 C px Vector 207 Occ=0.000000D+00 E= 1.446241D+00 MO Center= 1.4D-01, 1.2D+00, 4.5D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 -6.901521 9 C py 91 6.505941 4 C s 334 -6.312924 13 C s 14 5.782834 1 O s 311 -5.705454 12 O s 119 5.539603 5 C px 147 5.290006 6 C py 253 5.238089 10 N s 340 5.207741 13 C py 174 4.898956 7 C py Vector 208 Occ=0.000000D+00 E= 1.464573D+00 MO Center= 6.2D-02, -7.5D-01, -3.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 10.190613 5 C s 92 -4.980015 4 C px 226 -4.839247 9 C s 42 3.851467 2 N px 41 -3.380488 2 N s 68 3.300424 3 O s 120 3.286630 5 C py 257 3.160167 10 N s 147 3.027943 6 C py 91 -2.964343 4 C s Vector 209 Occ=0.000000D+00 E= 1.479931D+00 MO Center= 3.3D-01, -4.2D-01, 3.2D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 10.875464 4 C s 172 -8.098646 7 C s 68 7.211708 3 O s 147 6.684653 6 C py 119 5.857381 5 C px 145 5.636956 6 C s 42 5.158869 2 N px 174 4.864314 7 C py 334 -4.581358 13 C s 284 -4.142704 11 O s Vector 210 Occ=0.000000D+00 E= 1.489431D+00 MO Center= 8.7D-01, -1.2D-01, 2.3D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 13.408612 4 C px 119 13.418689 5 C px 147 11.368946 6 C py 91 11.003263 4 C s 95 10.204805 4 C s 118 -9.100885 5 C s 172 -8.915294 7 C s 149 -8.781353 6 C s 173 -7.676155 7 C px 336 -7.368822 13 C py Vector 211 Occ=0.000000D+00 E= 1.501428D+00 MO Center= 3.6D-01, -4.8D-01, -1.4D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -8.164173 13 C s 145 7.812197 6 C s 149 -6.849450 6 C s 95 6.657086 4 C s 337 -4.012026 13 C pz 227 -3.501799 9 C px 232 3.245779 9 C py 174 3.143961 7 C py 146 -3.015978 6 C px 228 -3.014868 9 C py Vector 212 Occ=0.000000D+00 E= 1.506348D+00 MO Center= 4.3D-01, -7.7D-01, -3.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 18.959675 13 C s 93 -10.547577 4 C py 91 -8.748239 4 C s 95 8.707663 4 C s 149 -8.544359 6 C s 92 6.360722 4 C px 145 -5.871416 6 C s 120 5.534738 5 C py 336 -4.467474 13 C py 172 -4.389330 7 C s Vector 213 Occ=0.000000D+00 E= 1.520589D+00 MO Center= 1.2D-01, -1.5D-01, 1.5D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 15.203943 9 C s 173 10.919938 7 C px 118 -10.108551 5 C s 172 -9.534619 7 C s 227 7.717440 9 C px 95 6.883511 4 C s 147 -5.694132 6 C py 334 5.576335 13 C s 149 -5.176389 6 C s 92 5.126927 4 C px Vector 214 Occ=0.000000D+00 E= 1.525868D+00 MO Center= 4.7D-02, -1.6D-01, -5.6D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.687802 9 C s 41 7.530944 2 N s 334 -6.583439 13 C s 284 6.456897 11 O s 68 -6.136290 3 O s 336 -5.422076 13 C py 91 -5.092450 4 C s 337 -4.740762 13 C pz 257 -4.231221 10 N s 227 -3.929686 9 C px Vector 215 Occ=0.000000D+00 E= 1.542620D+00 MO Center= 2.2D-01, -1.6D-01, -8.4D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.156171 7 C s 118 5.997851 5 C s 91 -5.857420 4 C s 227 -5.532234 9 C px 334 -5.476928 13 C s 149 -4.755821 6 C s 119 -4.659485 5 C px 95 4.570703 4 C s 150 3.279731 6 C px 92 -3.172060 4 C px Vector 216 Occ=0.000000D+00 E= 1.547979D+00 MO Center= 1.1D-01, 1.2D-01, -3.9D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -9.989920 6 C s 95 9.228399 4 C s 145 8.245999 6 C s 91 6.119727 4 C s 172 -5.747149 7 C s 334 -4.977438 13 C s 118 -4.658399 5 C s 231 3.894815 9 C px 146 -3.654461 6 C px 174 3.584280 7 C py Vector 217 Occ=0.000000D+00 E= 1.553439D+00 MO Center= 2.6D-01, -1.3D-01, 1.7D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 12.669137 13 C s 226 -9.995525 9 C s 93 -7.033623 4 C py 95 5.298153 4 C s 147 5.301446 6 C py 337 5.240384 13 C pz 149 -5.185394 6 C s 335 5.022832 13 C px 173 -4.564515 7 C px 119 4.480698 5 C px Vector 218 Occ=0.000000D+00 E= 1.573079D+00 MO Center= 1.8D-02, -2.6D-01, -9.3D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.020120 9 C s 172 -8.407829 7 C s 118 -8.220896 5 C s 173 7.165744 7 C px 227 6.540528 9 C px 149 6.121912 6 C s 95 -6.079467 4 C s 257 4.111266 10 N s 92 3.036443 4 C px 147 -3.042686 6 C py Vector 219 Occ=0.000000D+00 E= 1.593025D+00 MO Center= 9.1D-01, -1.6D-03, 3.2D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.962841 4 C s 118 -7.844300 5 C s 150 -5.078580 6 C px 172 -4.916847 7 C s 227 4.902994 9 C px 119 4.646929 5 C px 95 -4.180844 4 C s 336 4.051691 13 C py 334 3.914945 13 C s 68 3.681606 3 O s Vector 220 Occ=0.000000D+00 E= 1.608459D+00 MO Center= -3.2D-01, 9.7D-01, -1.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.913324 13 C s 145 -7.178820 6 C s 91 -5.637059 4 C s 284 -5.625127 11 O s 227 5.577538 9 C px 173 4.701022 7 C px 257 4.486265 10 N s 118 4.379395 5 C s 149 -3.739467 6 C s 174 -3.699462 7 C py Vector 221 Occ=0.000000D+00 E= 1.615860D+00 MO Center= 8.8D-01, 5.6D-01, 4.6D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 11.932154 4 C s 172 -7.977422 7 C s 227 7.169377 9 C px 336 6.851122 13 C py 95 5.265213 4 C s 41 -4.763522 2 N s 149 -4.642019 6 C s 118 -4.130601 5 C s 401 -4.028907 17 H s 37 -3.160553 2 N s Vector 222 Occ=0.000000D+00 E= 1.631690D+00 MO Center= 1.4D-01, -2.9D-01, 6.2D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -7.777263 9 C s 172 7.549924 7 C s 334 7.001910 13 C s 118 4.090194 5 C s 411 -3.876700 18 H s 149 3.607149 6 C s 146 3.444838 6 C px 145 -3.150407 6 C s 391 -2.769418 16 H s 173 -2.743567 7 C px Vector 223 Occ=0.000000D+00 E= 1.649438D+00 MO Center= 2.3D-01, -2.0D-01, -1.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.802456 6 C s 284 4.294423 11 O s 68 4.017861 3 O s 334 -3.682473 13 C s 258 3.573823 10 N px 150 -3.450206 6 C px 257 -3.264696 10 N s 42 3.201780 2 N px 177 3.118182 7 C px 172 -3.040454 7 C s Vector 224 Occ=0.000000D+00 E= 1.679969D+00 MO Center= 2.2D-01, -5.4D-01, -2.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.741666 6 C s 95 -5.285782 4 C s 91 -4.030907 4 C s 365 -3.562713 14 O s 177 -3.325687 7 C px 226 2.740088 9 C s 150 2.660574 6 C px 336 -2.669778 13 C py 391 -2.567528 16 H s 334 2.299712 13 C s Vector 225 Occ=0.000000D+00 E= 1.702526D+00 MO Center= -1.8D-02, 1.6D-01, -1.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.600467 4 C s 361 -3.114122 14 O s 226 2.868094 9 C s 334 -2.285935 13 C s 149 -2.000676 6 C s 232 1.705560 9 C py 124 -1.669520 5 C py 255 1.674497 10 N py 95 1.557768 4 C s 340 -1.471573 13 C py Vector 226 Occ=0.000000D+00 E= 1.714054D+00 MO Center= -1.6D-01, -1.1D+00, -2.6D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.888709 7 C s 226 -4.757994 9 C s 68 -3.370803 3 O s 381 2.762013 15 H s 124 2.725615 5 C py 123 -2.550057 5 C px 118 -2.399380 5 C s 42 -2.269323 2 N px 340 2.162920 13 C py 14 2.112228 1 O s Vector 227 Occ=0.000000D+00 E= 1.729692D+00 MO Center= 4.9D-01, 1.3D+00, 6.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 10.568952 10 N s 91 8.097009 4 C s 172 -6.785450 7 C s 336 5.208723 13 C py 232 -4.962620 9 C py 253 4.926489 10 N s 311 -4.237915 12 O s 334 -4.073205 13 C s 145 3.867487 6 C s 228 -3.689981 9 C py Vector 228 Occ=0.000000D+00 E= 1.740159D+00 MO Center= -5.9D-01, 6.2D-02, -1.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.251957 6 C s 95 -5.167759 4 C s 411 -4.458597 18 H s 91 3.774105 4 C s 145 3.532758 6 C s 335 -3.541829 13 C px 410 -3.450227 18 H s 150 -3.044098 6 C px 231 -2.927828 9 C px 233 -2.802643 9 C pz Vector 229 Occ=0.000000D+00 E= 1.754627D+00 MO Center= 1.5D-01, -3.6D-01, 1.5D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 4.150626 10 N s 68 4.006624 3 O s 149 -3.848044 6 C s 226 -3.816498 9 C s 95 3.116470 4 C s 120 3.109290 5 C py 311 -3.003561 12 O s 41 -2.940060 2 N s 124 2.911542 5 C py 253 2.889831 10 N s Vector 230 Occ=0.000000D+00 E= 1.783823D+00 MO Center= -3.1D-01, 2.7D-01, 4.8D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.705666 4 C s 149 -4.576294 6 C s 257 -3.952548 10 N s 118 3.653470 5 C s 37 -3.389629 2 N s 232 2.441616 9 C py 92 -2.184642 4 C px 311 2.172293 12 O s 178 -1.950871 7 C py 421 -1.901221 19 H s Vector 231 Occ=0.000000D+00 E= 1.795409D+00 MO Center= -2.0D-01, -1.0D+00, -3.1D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.437657 2 N s 93 4.946102 4 C py 334 -4.791819 13 C s 284 4.637353 11 O s 41 3.601945 2 N s 257 -3.369116 10 N s 92 3.057558 4 C px 97 2.741970 4 C py 14 -2.700789 1 O s 335 -2.508582 13 C px Vector 232 Occ=0.000000D+00 E= 1.809154D+00 MO Center= -1.4D-02, 5.0D-01, 3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.251912 13 C s 91 -8.936137 4 C s 257 -8.797161 10 N s 226 -8.712846 9 C s 95 7.816815 4 C s 41 -7.448799 2 N s 311 7.398422 12 O s 149 -6.396564 6 C s 118 5.652064 5 C s 14 5.128368 1 O s Vector 233 Occ=0.000000D+00 E= 1.816040D+00 MO Center= -1.6D-01, -2.4D-01, -1.1D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 11.058660 9 C s 172 -9.140998 7 C s 41 5.390230 2 N s 91 -4.574576 4 C s 257 -4.194540 10 N s 95 -3.606129 4 C s 227 3.501000 9 C px 149 3.480070 6 C s 173 3.490430 7 C px 228 2.943583 9 C py Vector 234 Occ=0.000000D+00 E= 1.830760D+00 MO Center= -7.0D-01, -1.7D+00, -4.6D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 15.810853 2 N s 226 -9.571407 9 C s 14 -7.311656 1 O s 68 -6.012140 3 O s 95 -5.781586 4 C s 97 5.578301 4 C py 334 5.506452 13 C s 149 4.917717 6 C s 145 -4.383681 6 C s 340 -4.227469 13 C py Vector 235 Occ=0.000000D+00 E= 1.839535D+00 MO Center= -2.8D-01, 1.3D+00, 4.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 12.097165 4 C s 257 -12.028991 10 N s 118 -7.665823 5 C s 284 7.627580 11 O s 253 6.878803 10 N s 334 -6.793426 13 C s 41 -5.894387 2 N s 232 5.607708 9 C py 145 5.154155 6 C s 174 5.132287 7 C py Vector 236 Occ=0.000000D+00 E= 1.854376D+00 MO Center= 8.4D-01, -1.8D-01, 1.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 18.148892 5 C s 145 -15.582527 6 C s 91 -13.804284 4 C s 172 10.699515 7 C s 37 4.161352 2 N s 226 -3.412820 9 C s 95 -3.305918 4 C s 92 -3.197079 4 C px 199 -3.185716 8 O s 119 -2.960816 5 C px Vector 237 Occ=0.000000D+00 E= 1.864327D+00 MO Center= -3.8D-01, 2.1D-01, 1.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -8.741497 10 N s 91 8.095886 4 C s 226 6.864604 9 C s 118 -6.751300 5 C s 14 -5.129465 1 O s 227 -5.116659 9 C px 253 -4.381437 10 N s 232 3.829786 9 C py 255 3.712803 10 N py 145 3.504830 6 C s Vector 238 Occ=0.000000D+00 E= 1.880567D+00 MO Center= -4.1D-02, 6.9D-01, 3.0D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 7.285707 12 O s 284 -5.480490 11 O s 41 4.670740 2 N s 227 -4.680183 9 C px 258 -4.207569 10 N px 173 -4.167231 7 C px 336 -3.893047 13 C py 93 -3.553482 4 C py 257 -3.530674 10 N s 260 -3.293678 10 N pz Vector 239 Occ=0.000000D+00 E= 1.886465D+00 MO Center= -7.5D-02, 1.7D-01, -1.4D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.174450 4 C s 149 -4.647789 6 C s 93 3.671313 4 C py 145 3.673644 6 C s 91 -3.485927 4 C s 172 -3.397644 7 C s 92 -3.234876 4 C px 226 3.233750 9 C s 311 -3.114993 12 O s 336 3.012498 13 C py Vector 240 Occ=0.000000D+00 E= 1.923478D+00 MO Center= -4.8D-01, -1.3D+00, -4.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.018027 1 O s 68 -7.802310 3 O s 42 -5.852237 2 N px 43 4.360322 2 N py 145 -4.377751 6 C s 228 2.964941 9 C py 311 2.866538 12 O s 253 -2.828853 10 N s 64 2.594313 3 O s 284 -2.578131 11 O s Vector 241 Occ=0.000000D+00 E= 1.939993D+00 MO Center= -2.5D-01, -7.2D-01, -9.0D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 12.077371 6 C s 118 -9.165971 5 C s 68 -8.287217 3 O s 14 6.848238 1 O s 334 -6.543205 13 C s 257 6.325703 10 N s 91 6.227567 4 C s 42 -6.153119 2 N px 95 5.703698 4 C s 149 -5.537853 6 C s Vector 242 Occ=0.000000D+00 E= 1.956158D+00 MO Center= 1.5D-01, 1.2D-01, 2.2D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 19.191018 6 C s 118 -17.007284 5 C s 334 -9.502850 13 C s 172 -9.014053 7 C s 311 9.051887 12 O s 93 7.938853 4 C py 41 7.601670 2 N s 284 -7.217032 11 O s 120 -6.862357 5 C py 91 6.452942 4 C s Vector 243 Occ=0.000000D+00 E= 1.973586D+00 MO Center= -3.8D-01, 3.9D-01, 9.6D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.585745 5 C s 172 9.579527 7 C s 145 -9.305152 6 C s 226 -7.212589 9 C s 254 4.509447 10 N px 92 -4.142179 4 C px 284 -4.142485 11 O s 253 3.984142 10 N s 146 3.743693 6 C px 93 -3.520639 4 C py Vector 244 Occ=0.000000D+00 E= 1.995644D+00 MO Center= 4.6D-01, 7.5D-01, 4.5D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.886396 5 C s 149 3.163570 6 C s 255 3.123927 10 N py 227 -3.074980 9 C px 91 -3.034622 4 C s 37 2.867822 2 N s 95 -2.395760 4 C s 380 -2.125873 15 H s 177 -2.065247 7 C px 228 1.997545 9 C py Vector 245 Occ=0.000000D+00 E= 1.997595D+00 MO Center= 7.5D-01, 5.2D-01, 3.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.054761 5 C s 334 -5.338193 13 C s 226 5.205213 9 C s 257 -5.032889 10 N s 336 4.160008 13 C py 93 3.935021 4 C py 92 -3.274924 4 C px 145 -3.273294 6 C s 14 2.875978 1 O s 172 -2.829998 7 C s Vector 246 Occ=0.000000D+00 E= 2.012798D+00 MO Center= -4.9D-01, -3.2D-01, -4.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.640744 13 C s 118 -5.309088 5 C s 228 5.332878 9 C py 226 -5.240782 9 C s 229 3.946987 9 C pz 336 3.602688 13 C py 38 -3.443047 2 N px 365 2.851750 14 O s 14 -2.726022 1 O s 254 -2.678999 10 N px Vector 247 Occ=0.000000D+00 E= 2.029827D+00 MO Center= -1.9D-01, -4.8D-01, -2.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 8.120952 5 C s 334 5.513619 13 C s 226 -4.071197 9 C s 227 3.540766 9 C px 41 3.468775 2 N s 145 -3.172072 6 C s 92 -3.140031 4 C px 14 -3.084536 1 O s 91 -2.894132 4 C s 172 -2.800758 7 C s Vector 248 Occ=0.000000D+00 E= 2.059054D+00 MO Center= -2.9D-01, 1.4D+00, 4.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 -9.148733 9 C px 172 9.033201 7 C s 37 4.746236 2 N s 255 4.684372 10 N py 173 -4.507630 7 C px 334 -4.511875 13 C s 256 3.941065 10 N pz 307 -3.710553 12 O s 253 -3.361515 10 N s 92 3.202335 4 C px Vector 249 Occ=0.000000D+00 E= 2.080990D+00 MO Center= -4.3D-01, -4.0D-01, -6.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.526954 6 C s 226 6.914766 9 C s 172 -6.219895 7 C s 91 -4.911429 4 C s 228 -4.764237 9 C py 92 -4.072616 4 C px 174 3.857825 7 C py 334 -3.823930 13 C s 336 -3.338004 13 C py 10 -3.250581 1 O s Vector 250 Occ=0.000000D+00 E= 2.092940D+00 MO Center= -1.9D-01, -8.2D-01, -2.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 12.775066 7 C s 145 -10.264061 6 C s 226 -8.908574 9 C s 336 8.213100 13 C py 93 8.053380 4 C py 92 -7.245005 4 C px 174 -6.552854 7 C py 118 6.467504 5 C s 38 5.877010 2 N px 228 5.375826 9 C py Vector 251 Occ=0.000000D+00 E= 2.116214D+00 MO Center= -1.3D-01, 9.5D-01, 3.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 4.818636 13 C py 226 -4.258396 9 C s 334 -4.156816 13 C s 91 3.653456 4 C s 253 3.449100 10 N s 257 -3.310298 10 N s 93 3.274679 4 C py 254 3.165373 10 N px 307 -2.830393 12 O s 335 -2.501647 13 C px Vector 252 Occ=0.000000D+00 E= 2.144710D+00 MO Center= 3.3D-01, -3.3D-02, -6.1D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.264957 13 C s 95 4.849081 4 C s 149 -4.568760 6 C s 93 -2.854691 4 C py 118 -2.842370 5 C s 226 -2.848453 9 C s 92 2.044773 4 C px 232 2.003932 9 C py 380 1.918305 15 H s 38 -1.834064 2 N px Vector 253 Occ=0.000000D+00 E= 2.162765D+00 MO Center= 1.2D-01, -1.0D+00, -1.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.856249 7 C s 145 -8.073086 6 C s 37 -7.683427 2 N s 118 7.045614 5 C s 227 -5.101864 9 C px 95 -4.162904 4 C s 146 3.833472 6 C px 120 3.782580 5 C py 149 3.663984 6 C s 226 -3.584639 9 C s Vector 254 Occ=0.000000D+00 E= 2.172786D+00 MO Center= 8.9D-02, 7.2D-01, 2.6D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.798607 7 C s 334 -5.123113 13 C s 227 -4.930160 9 C px 91 4.261948 4 C s 226 -3.645925 9 C s 37 -3.625700 2 N s 173 -3.356288 7 C px 149 3.127567 6 C s 95 -3.011127 4 C s 253 2.199715 10 N s Vector 255 Occ=0.000000D+00 E= 2.184785D+00 MO Center= 1.3D-01, -1.1D+00, -5.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 9.021983 4 C px 118 -7.523680 5 C s 39 4.889999 2 N py 37 4.816232 2 N s 119 4.794093 5 C px 336 -4.079601 13 C py 334 4.016823 13 C s 172 -2.741947 7 C s 93 -2.525110 4 C py 95 2.375621 4 C s Vector 256 Occ=0.000000D+00 E= 2.197230D+00 MO Center= -1.1D-02, 1.5D+00, 4.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.159710 9 C s 253 -8.977146 10 N s 334 -8.118560 13 C s 227 -5.104750 9 C px 145 4.388936 6 C s 280 3.232662 11 O s 174 3.216450 7 C py 118 -2.777582 5 C s 229 -2.788800 9 C pz 149 -2.659094 6 C s Vector 257 Occ=0.000000D+00 E= 2.253749D+00 MO Center= -4.7D-01, -5.4D-01, -5.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.572336 4 C s 37 -4.899713 2 N s 336 4.882401 13 C py 172 -3.530183 7 C s 149 3.382976 6 C s 95 -3.260032 4 C s 380 -3.089276 15 H s 390 2.402905 16 H s 131 -2.324201 5 C d -2 227 2.209661 9 C px Vector 258 Occ=0.000000D+00 E= 2.270604D+00 MO Center= -8.3D-01, -1.9D+00, -6.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 4.026219 9 C s 91 -2.647476 4 C s 253 -2.262625 10 N s 149 1.949389 6 C s 334 -1.907605 13 C s 95 -1.729485 4 C s 336 -1.649904 13 C py 118 1.464654 5 C s 37 1.296751 2 N s 280 1.033553 11 O s Vector 259 Occ=0.000000D+00 E= 2.311320D+00 MO Center= -3.8D-02, 4.9D-01, 2.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.018458 4 C s 149 -4.827309 6 C s 95 4.551120 4 C s 334 -4.018121 13 C s 336 3.939582 13 C py 172 -3.814633 7 C s 253 3.787801 10 N s 228 -3.590962 9 C py 145 3.504205 6 C s 174 3.046589 7 C py Vector 260 Occ=0.000000D+00 E= 2.342728D+00 MO Center= -4.7D-01, 1.0D+00, -2.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 1.782029 13 C py 227 -1.654414 9 C px 172 1.614571 7 C s 363 -1.609548 14 O py 365 1.503109 14 O s 340 -1.449121 13 C py 118 1.436219 5 C s 145 -1.417989 6 C s 258 -1.331070 10 N px 226 -1.295629 9 C s Vector 261 Occ=0.000000D+00 E= 2.379367D+00 MO Center= -3.4D-01, 1.1D-01, -4.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.289719 7 C s 145 -4.789440 6 C s 149 4.233866 6 C s 95 -3.602193 4 C s 228 3.590261 9 C py 253 -3.480591 10 N s 334 3.367941 13 C s 227 -3.247645 9 C px 118 2.676155 5 C s 174 -2.305450 7 C py Vector 262 Occ=0.000000D+00 E= 2.413860D+00 MO Center= -9.0D-01, -2.2D-01, -2.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.347164 13 C s 361 -2.693945 14 O s 227 -2.105324 9 C px 337 -1.939897 13 C pz 172 1.926386 7 C s 91 -1.876119 4 C s 118 1.831390 5 C s 173 -1.748604 7 C px 226 -1.683707 9 C s 149 1.658991 6 C s Vector 263 Occ=0.000000D+00 E= 2.445942D+00 MO Center= 7.7D-01, 5.8D-01, 2.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.849285 13 C s 199 9.235729 8 O s 226 -7.473128 9 C s 91 -6.338524 4 C s 400 -6.211593 17 H s 118 5.206549 5 C s 390 -4.467784 16 H s 228 3.850336 9 C py 380 3.504754 15 H s 162 3.272719 6 C d 2 Vector 264 Occ=0.000000D+00 E= 2.486910D+00 MO Center= -3.6D-01, 5.1D-01, 1.4D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.927989 6 C s 172 2.514297 7 C s 95 -2.471313 4 C s 178 1.610121 7 C py 400 -1.547045 17 H s 232 -1.474411 9 C py 226 -1.418026 9 C s 203 -1.237560 8 O s 231 -1.099569 9 C px 200 1.047997 8 O px Vector 265 Occ=0.000000D+00 E= 2.516833D+00 MO Center= -1.5D-01, 2.3D-01, -7.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 361 7.286709 14 O s 172 -5.299140 7 C s 149 -4.979209 6 C s 199 4.749973 8 O s 420 -4.324799 19 H s 337 4.221406 13 C pz 95 4.048243 4 C s 178 -2.802064 7 C py 364 2.780338 14 O pz 174 -2.749073 7 C py Vector 266 Occ=0.000000D+00 E= 2.546537D+00 MO Center= 1.3D+00, 1.3D+00, 7.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.849687 7 C s 199 -5.711563 8 O s 203 -5.036905 8 O s 95 -4.425878 4 C s 149 4.003123 6 C s 178 3.482095 7 C py 361 3.307894 14 O s 174 3.273550 7 C py 173 3.032027 7 C px 201 2.877141 8 O py Vector 267 Occ=0.000000D+00 E= 2.559188D+00 MO Center= -3.3D-01, 4.7D-01, -8.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.617647 4 C s 149 -7.650806 6 C s 226 6.575958 9 C s 336 -6.157374 13 C py 420 5.757336 19 H s 172 -5.404137 7 C s 199 4.072557 8 O s 92 3.956582 4 C px 253 -3.912848 10 N s 231 3.717282 9 C px Vector 268 Occ=0.000000D+00 E= 2.592005D+00 MO Center= 5.1D-01, 8.2D-01, 1.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.807595 7 C s 91 -6.955816 4 C s 334 5.931639 13 C s 226 -5.570230 9 C s 199 -4.264927 8 O s 400 4.221217 17 H s 420 3.453255 19 H s 361 -2.878801 14 O s 390 -2.597839 16 H s 149 -2.573510 6 C s Vector 269 Occ=0.000000D+00 E= 2.632083D+00 MO Center= 1.6D+00, 1.1D+00, 7.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.674717 7 C s 95 -3.871085 4 C s 390 -3.597983 16 H s 149 3.486874 6 C s 189 3.257267 7 C d 2 162 3.072704 6 C d 2 226 -3.014575 9 C s 200 -2.913203 8 O px 380 2.547500 15 H s 147 -2.372584 6 C py Vector 270 Occ=0.000000D+00 E= 2.701836D+00 MO Center= -5.9D-01, -1.2D+00, -3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.471762 2 N s 10 -5.276444 1 O s 91 -5.186783 4 C s 334 4.904374 13 C s 118 4.641116 5 C s 253 4.288601 10 N s 280 -3.329014 11 O s 12 -3.069570 1 O py 39 -2.699907 2 N py 119 -2.291501 5 C px Vector 271 Occ=0.000000D+00 E= 2.718278D+00 MO Center= -2.0D-01, 8.8D-01, 6.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 -5.887232 12 O s 253 5.605875 10 N s 10 3.210027 1 O s 173 -2.905924 7 C px 255 2.812855 10 N py 257 -2.723569 10 N s 309 2.526615 12 O py 38 -2.486953 2 N px 227 -2.406814 9 C px 310 2.364396 12 O pz Vector 272 Occ=0.000000D+00 E= 2.723062D+00 MO Center= -1.5D+00, -5.6D-01, -3.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 7.627051 2 N s 149 6.244353 6 C s 95 -5.772624 4 C s 64 -5.695123 3 O s 253 -5.619606 10 N s 280 4.951787 11 O s 336 -4.459094 13 C py 65 -3.650020 3 O px 340 -3.208191 13 C py 91 -3.069749 4 C s Vector 273 Occ=0.000000D+00 E= 2.747049D+00 MO Center= -9.9D-01, 9.9D-01, 2.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.675994 4 C s 149 -8.998825 6 C s 172 -5.937974 7 C s 280 -5.901641 11 O s 254 -5.309298 10 N px 307 4.981222 12 O s 334 4.880521 13 C s 118 -4.802120 5 C s 227 4.529862 9 C px 256 -4.053540 10 N pz Vector 274 Occ=0.000000D+00 E= 2.782277D+00 MO Center= -3.2D-01, -1.1D+00, -2.2D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.507515 4 C s 149 -7.468402 6 C s 38 -5.454069 2 N px 10 4.718683 1 O s 64 -4.483880 3 O s 39 4.380133 2 N py 14 3.544230 1 O s 92 3.399194 4 C px 231 3.141772 9 C px 178 -2.940760 7 C py Vector 275 Occ=0.000000D+00 E= 2.822475D+00 MO Center= 1.8D-01, 2.9D-01, 2.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.147448 13 C s 95 -6.535403 4 C s 149 5.731868 6 C s 92 4.520830 4 C px 226 -4.442000 9 C s 39 3.367811 2 N py 91 -3.374095 4 C s 93 -3.381754 4 C py 38 -3.227503 2 N px 10 3.183277 1 O s Vector 276 Occ=0.000000D+00 E= 2.850134D+00 MO Center= -5.0D-02, -6.5D-02, 1.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.822080 10 N s 41 4.778730 2 N s 149 -4.508511 6 C s 334 3.723633 13 C s 95 2.746563 4 C s 226 -2.633570 9 C s 91 -2.250096 4 C s 390 -2.111762 16 H s 14 -2.061367 1 O s 284 -1.896956 11 O s Vector 277 Occ=0.000000D+00 E= 2.866577D+00 MO Center= -6.0D-01, -4.5D-01, -6.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.561782 2 N s 257 -6.260138 10 N s 68 -3.820353 3 O s 91 -3.806783 4 C s 95 3.824740 4 C s 149 -3.510769 6 C s 336 -3.328038 13 C py 284 2.829053 11 O s 340 2.511809 13 C py 97 2.444059 4 C py Vector 278 Occ=0.000000D+00 E= 2.928982D+00 MO Center= 1.6D+00, -3.2D-01, 4.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 -3.486926 2 N s 14 3.210744 1 O s 380 -3.224071 15 H s 257 -2.521162 10 N s 334 -2.510044 13 C s 390 -2.168417 16 H s 91 2.092260 4 C s 145 2.097891 6 C s 172 -1.883799 7 C s 146 1.741792 6 C px Vector 279 Occ=0.000000D+00 E= 2.933124D+00 MO Center= 9.2D-01, -4.8D-01, 3.4D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.534867 10 N s 334 -2.690272 13 C s 95 -2.336285 4 C s 41 2.310683 2 N s 284 -1.998296 11 O s 361 1.732091 14 O s 68 -1.554232 3 O s 149 1.435414 6 C s 335 -1.433172 13 C px 243 -1.253024 9 C d 2 Vector 280 Occ=0.000000D+00 E= 3.007692D+00 MO Center= 9.5D-01, 4.0D-01, 3.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.878580 6 C s 95 4.511980 4 C s 226 -4.202676 9 C s 257 2.992800 10 N s 172 2.374932 7 C s 231 2.235800 9 C px 340 2.195751 13 C py 253 2.020350 10 N s 334 1.823829 13 C s 91 -1.732861 4 C s Vector 281 Occ=0.000000D+00 E= 3.011729D+00 MO Center= 8.0D-01, 2.6D-02, -7.6D-03, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.250430 4 C s 149 -4.894698 6 C s 340 3.918489 13 C py 334 3.104865 13 C s 226 -2.899107 9 C s 41 -2.660639 2 N s 14 2.533551 1 O s 173 -2.387616 7 C px 119 2.050460 5 C px 92 2.033965 4 C px Vector 282 Occ=0.000000D+00 E= 3.032921D+00 MO Center= 9.0D-01, -1.2D-01, 1.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.075061 7 C s 226 -4.247522 9 C s 334 -3.993649 13 C s 118 3.883371 5 C s 227 -2.596163 9 C px 92 -2.414393 4 C px 173 -2.423896 7 C px 146 2.405713 6 C px 257 2.241499 10 N s 95 -1.981836 4 C s Vector 283 Occ=0.000000D+00 E= 3.040733D+00 MO Center= 3.2D-01, 1.8D-01, -2.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.983123 13 C s 91 -5.037643 4 C s 145 -4.998115 6 C s 93 -4.196819 4 C py 120 3.016617 5 C py 227 2.416253 9 C px 172 -2.388594 7 C s 118 2.223834 5 C s 336 -2.117203 13 C py 174 -1.968648 7 C py Vector 284 Occ=0.000000D+00 E= 3.124463D+00 MO Center= 1.4D-01, -2.4D-02, 4.8D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.821261 6 C s 95 2.794421 4 C s 227 1.616485 9 C px 361 1.455226 14 O s 256 -1.169037 10 N pz 254 -1.159174 10 N px 231 1.083374 9 C px 336 1.050132 13 C py 90 -1.042385 4 C pz 284 -1.035543 11 O s Vector 285 Occ=0.000000D+00 E= 3.196863D+00 MO Center= 1.1D+00, -4.2D-01, 1.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.426035 7 C s 334 -3.302382 13 C s 146 2.777704 6 C px 199 -2.564667 8 O s 119 -2.464127 5 C px 340 2.356865 13 C py 91 -2.299058 4 C s 232 -2.035299 9 C py 253 1.995844 10 N s 42 -1.778783 2 N px Vector 286 Occ=0.000000D+00 E= 3.212479D+00 MO Center= 1.3D+00, -6.2D-01, 1.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.796942 6 C s 91 4.560146 4 C s 120 -4.343924 5 C py 118 -4.170636 5 C s 146 -3.898740 6 C px 257 2.562337 10 N s 336 2.381242 13 C py 93 2.305696 4 C py 172 -2.099625 7 C s 104 1.824101 4 C d -2 Vector 287 Occ=0.000000D+00 E= 3.242037D+00 MO Center= 9.9D-01, -2.1D-01, 2.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.750059 4 C s 334 -1.977953 13 C s 118 -1.742520 5 C s 257 1.654122 10 N s 145 1.480476 6 C s 361 1.335156 14 O s 93 1.327796 4 C py 120 -1.304091 5 C py 337 1.258933 13 C pz 336 1.210226 13 C py Vector 288 Occ=0.000000D+00 E= 3.293592D+00 MO Center= 3.1D-01, 1.2D-01, 3.4D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.173788 13 C s 226 -4.913779 9 C s 172 3.676905 7 C s 410 -2.840414 18 H s 228 2.764221 9 C py 149 2.582558 6 C s 336 2.388074 13 C py 95 -2.314481 4 C s 174 -1.959408 7 C py 146 1.940299 6 C px Vector 289 Occ=0.000000D+00 E= 3.355293D+00 MO Center= 5.3D-01, -3.4D-01, 1.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.031045 13 C s 410 -2.857631 18 H s 145 -2.503576 6 C s 335 -2.336084 13 C px 172 2.212200 7 C s 226 -2.181619 9 C s 37 -1.240746 2 N s 380 1.238236 15 H s 118 1.050364 5 C s 174 -0.989514 7 C py Vector 290 Occ=0.000000D+00 E= 3.385682D+00 MO Center= 1.1D+00, -4.7D-01, 1.8D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 3.015231 5 C s 410 -2.372133 18 H s 91 -1.969047 4 C s 335 -1.783191 13 C px 146 1.768655 6 C px 226 -1.654428 9 C s 145 -1.633521 6 C s 172 1.513838 7 C s 173 -1.403561 7 C px 120 1.265619 5 C py Vector 291 Occ=0.000000D+00 E= 3.398200D+00 MO Center= 3.7D-01, -4.3D-01, 3.8D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.208522 13 C s 336 4.724656 13 C py 145 -4.334157 6 C s 410 -3.717919 18 H s 226 -3.548429 9 C s 174 -3.529069 7 C py 228 3.406248 9 C py 227 3.174234 9 C px 229 2.837501 9 C pz 118 2.612359 5 C s Vector 292 Occ=0.000000D+00 E= 3.429538D+00 MO Center= 6.3D-01, -8.6D-02, 1.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.097999 4 C s 226 -2.781138 9 C s 37 -2.517327 2 N s 253 2.246673 10 N s 185 -1.104163 7 C d -2 97 -1.095946 4 C py 340 1.055757 13 C py 332 1.005934 13 C py 131 -0.988503 5 C d -2 89 -0.977137 4 C py Vector 293 Occ=0.000000D+00 E= 3.437905D+00 MO Center= 7.8D-01, -3.1D-01, 1.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 5.066826 13 C s 149 -3.606551 6 C s 95 3.486539 4 C s 226 -3.143530 9 C s 145 -3.019103 6 C s 93 -2.187306 4 C py 91 -2.072565 4 C s 232 1.899532 9 C py 178 -1.676591 7 C py 162 1.470168 6 C d 2 Vector 294 Occ=0.000000D+00 E= 3.459642D+00 MO Center= 8.8D-01, -2.4D-01, 1.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -4.399765 5 C s 91 4.099643 4 C s 92 2.617321 4 C px 119 2.128386 5 C px 390 1.692652 16 H s 95 1.630596 4 C s 172 -1.516605 7 C s 146 -1.494812 6 C px 149 -1.256849 6 C s 174 1.109285 7 C py Vector 295 Occ=0.000000D+00 E= 3.486597D+00 MO Center= 1.2D+00, -8.4D-01, 8.8D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -4.207887 9 C s 118 3.912680 5 C s 145 3.587655 6 C s 93 3.112105 4 C py 334 -2.901046 13 C s 173 -2.816991 7 C px 336 2.633803 13 C py 380 -2.076428 15 H s 92 -2.065138 4 C px 150 1.715666 6 C px Vector 296 Occ=0.000000D+00 E= 3.501648D+00 MO Center= 7.3D-01, -4.2D-01, 1.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.046696 5 C s 92 -2.944366 4 C px 93 2.712058 4 C py 336 2.645093 13 C py 41 1.796316 2 N s 37 -1.673157 2 N s 39 -1.655403 2 N py 410 -1.654438 18 H s 150 -1.556640 6 C px 119 -1.526965 5 C px Vector 297 Occ=0.000000D+00 E= 3.521430D+00 MO Center= 5.1D-01, -3.8D-02, 1.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -3.579041 4 C s 149 3.294971 6 C s 91 3.257883 4 C s 227 -2.961396 9 C px 173 -2.696625 7 C px 334 -2.624079 13 C s 337 -2.044835 13 C pz 253 -2.017790 10 N s 172 1.820684 7 C s 231 -1.737870 9 C px Vector 298 Occ=0.000000D+00 E= 3.546462D+00 MO Center= 5.1D-01, -3.0D-01, 3.5D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 337 2.408522 13 C pz 118 2.235920 5 C s 334 1.897942 13 C s 199 1.873367 8 O s 145 -1.843559 6 C s 162 1.807808 6 C d 2 131 1.666624 5 C d -2 226 -1.629051 9 C s 104 1.620091 4 C d -2 91 -1.607388 4 C s Vector 299 Occ=0.000000D+00 E= 3.563107D+00 MO Center= 6.2D-01, -1.2D-01, 1.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.136538 4 C s 118 -5.142980 5 C s 172 -3.906382 7 C s 334 3.388871 13 C s 119 2.785530 5 C px 146 -2.271067 6 C px 95 -2.203555 4 C s 92 2.148931 4 C px 149 2.019344 6 C s 410 -1.825274 18 H s Vector 300 Occ=0.000000D+00 E= 3.593415D+00 MO Center= 9.6D-01, -1.1D-01, 2.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.369318 6 C s 172 -3.672211 7 C s 199 3.033607 8 O s 173 -2.532167 7 C px 226 -2.345607 9 C s 253 2.139634 10 N s 41 1.733277 2 N s 124 -1.708467 5 C py 410 1.709441 18 H s 390 -1.652195 16 H s Vector 301 Occ=0.000000D+00 E= 3.613362D+00 MO Center= 1.0D+00, -1.0D-01, 2.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.511312 6 C s 95 4.412121 4 C s 228 -2.953087 9 C py 41 -2.736598 2 N s 174 2.687745 7 C py 172 -2.465844 7 C s 257 2.321911 10 N s 334 -1.721977 13 C s 203 -1.710732 8 O s 177 1.690680 7 C px Vector 302 Occ=0.000000D+00 E= 3.646812D+00 MO Center= 9.1D-01, -3.7D-02, 2.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.160759 6 C s 149 -4.029304 6 C s 95 3.831731 4 C s 172 -2.978341 7 C s 146 -2.710738 6 C px 174 1.821923 7 C py 178 -1.604267 7 C py 123 1.477908 5 C px 227 -1.477329 9 C px 177 1.454437 7 C px Vector 303 Occ=0.000000D+00 E= 3.684486D+00 MO Center= 8.6D-01, -4.1D-01, 8.8D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.520961 4 C s 95 -2.109037 4 C s 118 -2.034909 5 C s 149 1.980540 6 C s 336 1.626282 13 C py 227 1.360578 9 C px 335 -1.321459 13 C px 172 -1.271070 7 C s 410 -1.175353 18 H s 37 -1.090813 2 N s Vector 304 Occ=0.000000D+00 E= 3.691071D+00 MO Center= 3.2D-01, -9.2D-02, -7.4D-03, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.114196 6 C s 95 3.848592 4 C s 227 3.517569 9 C px 91 -3.478031 4 C s 253 3.084344 10 N s 37 2.439168 2 N s 226 -2.292296 9 C s 337 2.226998 13 C pz 365 2.157853 14 O s 172 -2.094675 7 C s Vector 305 Occ=0.000000D+00 E= 3.693788D+00 MO Center= 1.2D+00, -1.4D-01, 2.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 2.909757 4 C px 226 2.855042 9 C s 145 -2.451784 6 C s 336 -2.420343 13 C py 149 2.216148 6 C s 91 1.931372 4 C s 95 -1.806725 4 C s 120 1.700300 5 C py 228 -1.660781 9 C py 93 -1.633071 4 C py Vector 306 Occ=0.000000D+00 E= 3.720244D+00 MO Center= 8.4D-01, -3.7D-01, 1.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -8.019821 6 C s 118 7.303153 5 C s 226 3.962894 9 C s 149 2.962523 6 C s 120 2.787580 5 C py 95 -2.474011 4 C s 146 2.406486 6 C px 91 -2.078938 4 C s 410 -1.638510 18 H s 177 -1.593737 7 C px Vector 307 Occ=0.000000D+00 E= 3.755657D+00 MO Center= 6.3D-01, -4.5D-01, 1.4D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -5.088603 5 C s 95 -4.997743 4 C s 91 4.777574 4 C s 149 4.376028 6 C s 334 -2.313443 13 C s 172 2.145103 7 C s 340 -2.154237 13 C py 41 2.102009 2 N s 226 2.022612 9 C s 231 -1.784891 9 C px Vector 308 Occ=0.000000D+00 E= 3.761388D+00 MO Center= 6.9D-01, -1.9D-01, 1.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 6.057429 6 C s 118 -4.197545 5 C s 172 -2.842299 7 C s 41 2.128724 2 N s 146 -2.091300 6 C px 120 -1.990349 5 C py 257 1.585968 10 N s 174 1.529320 7 C py 337 -1.111155 13 C pz 177 1.054873 7 C px Vector 309 Occ=0.000000D+00 E= 3.767231D+00 MO Center= 2.8D-02, 4.7D-02, -1.4D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 4.038301 13 C py 93 3.536809 4 C py 91 2.920251 4 C s 227 2.807794 9 C px 172 -2.792656 7 C s 92 -2.409217 4 C px 229 2.117629 9 C pz 228 1.865023 9 C py 174 -1.828190 7 C py 120 -1.742707 5 C py Vector 310 Occ=0.000000D+00 E= 3.786959D+00 MO Center= 2.9D-01, -2.2D-01, -1.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.774351 13 C s 226 -5.189794 9 C s 337 3.953839 13 C pz 149 -3.617253 6 C s 410 -3.617881 18 H s 95 3.267508 4 C s 361 2.716386 14 O s 91 -2.226229 4 C s 333 1.940807 13 C pz 231 1.554954 9 C px Vector 311 Occ=0.000000D+00 E= 3.808388D+00 MO Center= 5.2D-01, -4.4D-03, 2.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.605689 5 C s 172 -6.548981 7 C s 92 -5.662965 4 C px 336 4.982652 13 C py 227 3.872320 9 C px 119 -2.900171 5 C px 145 2.202991 6 C s 93 1.961486 4 C py 229 1.897225 9 C pz 226 -1.879115 9 C s Vector 312 Occ=0.000000D+00 E= 3.830608D+00 MO Center= 6.7D-01, -6.5D-01, -7.4D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.355533 4 C s 172 2.687987 7 C s 118 -2.281503 5 C s 334 -1.806873 13 C s 174 -1.722542 7 C py 149 -1.596479 6 C s 226 -1.539947 9 C s 147 -1.525213 6 C py 120 -1.423595 5 C py 410 1.426033 18 H s Vector 313 Occ=0.000000D+00 E= 3.833894D+00 MO Center= 2.9D-01, -1.6D-01, 5.1D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.832477 4 C s 334 -2.943909 13 C s 336 2.786697 13 C py 227 2.441229 9 C px 172 -2.246598 7 C s 93 2.155739 4 C py 410 1.574613 18 H s 41 -1.496585 2 N s 118 -1.403074 5 C s 173 1.129771 7 C px Vector 314 Occ=0.000000D+00 E= 3.855960D+00 MO Center= 7.3D-01, -4.3D-01, 6.1D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -6.878667 9 C s 91 6.696634 4 C s 172 4.226861 7 C s 119 3.219089 5 C px 41 -2.660848 2 N s 227 -2.659360 9 C px 145 -2.458829 6 C s 173 -2.435028 7 C px 92 2.010484 4 C px 147 2.000140 6 C py Vector 315 Occ=0.000000D+00 E= 3.868690D+00 MO Center= 5.7D-01, 4.2D-01, 2.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.090900 7 C s 226 -7.057090 9 C s 145 -6.233331 6 C s 334 5.760524 13 C s 118 4.609299 5 C s 174 -3.810856 7 C py 228 2.985517 9 C py 146 2.408216 6 C px 410 -2.414262 18 H s 92 -2.385044 4 C px Vector 316 Occ=0.000000D+00 E= 3.919018D+00 MO Center= 1.3D+00, 2.0D-01, 3.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.382512 4 C s 172 2.369686 7 C s 334 -2.109354 13 C s 226 -1.681586 9 C s 227 -1.465385 9 C px 118 -1.306744 5 C s 173 -1.236420 7 C px 149 1.160331 6 C s 95 -1.039944 4 C s 120 -0.974087 5 C py Vector 317 Occ=0.000000D+00 E= 3.931126D+00 MO Center= 8.3D-01, -5.6D-03, 1.9D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -6.121577 9 C s 145 -6.080735 6 C s 334 6.033791 13 C s 172 5.824557 7 C s 118 5.655021 5 C s 91 -3.457917 4 C s 174 -3.191323 7 C py 228 2.867340 9 C py 146 2.778370 6 C px 390 -2.735429 16 H s Vector 318 Occ=0.000000D+00 E= 3.964917D+00 MO Center= 8.6D-01, 6.5D-01, 4.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.116794 13 C s 95 3.384477 4 C s 149 -2.944485 6 C s 91 -2.027623 4 C s 172 -1.939496 7 C s 173 1.680028 7 C px 231 1.635800 9 C px 118 1.569722 5 C s 199 -1.556421 8 O s 150 1.385668 6 C px Vector 319 Occ=0.000000D+00 E= 3.981758D+00 MO Center= 2.3D-01, -4.9D-01, -5.3D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.203811 6 C s 95 3.164868 4 C s 334 2.341906 13 C s 172 2.239742 7 C s 145 -1.775208 6 C s 91 -1.752560 4 C s 335 1.757873 13 C px 108 1.499995 4 C d 2 226 -1.249470 9 C s 118 1.179781 5 C s Vector 320 Occ=0.000000D+00 E= 4.012561D+00 MO Center= -3.0D-01, -7.2D-01, -3.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.779609 6 C s 95 2.680124 4 C s 227 2.052784 9 C px 91 1.890908 4 C s 334 1.798166 13 C s 336 1.802324 13 C py 173 1.714318 7 C px 226 -1.460792 9 C s 253 1.375119 10 N s 41 -1.278494 2 N s Vector 321 Occ=0.000000D+00 E= 4.013869D+00 MO Center= 9.9D-02, 6.1D-01, 3.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -3.932188 9 C s 95 3.798948 4 C s 149 -3.767669 6 C s 172 3.675857 7 C s 118 2.828286 5 C s 119 -2.126546 5 C px 145 -2.077619 6 C s 91 -1.976470 4 C s 232 1.891380 9 C py 41 -1.875135 2 N s Vector 322 Occ=0.000000D+00 E= 4.035780D+00 MO Center= 2.2D-01, -2.5D-01, -2.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.097315 4 C s 149 -4.094230 6 C s 226 3.744816 9 C s 334 -3.386807 13 C s 162 3.092262 6 C d 2 232 2.885217 9 C py 380 2.369047 15 H s 91 2.333153 4 C s 135 2.265567 5 C d 2 145 2.153404 6 C s Vector 323 Occ=0.000000D+00 E= 4.082705D+00 MO Center= -6.3D-01, 3.2D-01, -9.7D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.668814 13 C s 227 2.764485 9 C px 91 2.337417 4 C s 226 -2.098664 9 C s 253 1.886381 10 N s 229 1.791207 9 C pz 149 1.553399 6 C s 172 -1.454087 7 C s 336 1.457219 13 C py 95 -1.446564 4 C s Vector 324 Occ=0.000000D+00 E= 4.086997D+00 MO Center= 6.8D-01, 2.1D-01, 2.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -3.314280 13 C s 118 3.137307 5 C s 173 -2.802982 7 C px 227 -2.795019 9 C px 147 2.612065 6 C py 95 -2.584565 4 C s 149 2.590441 6 C s 203 2.112045 8 O s 239 1.953106 9 C d -2 340 -1.763947 13 C py Vector 325 Occ=0.000000D+00 E= 4.102564D+00 MO Center= 1.6D+00, -3.9D-01, 2.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 2.562631 6 C s 226 2.103283 9 C s 118 -1.844319 5 C s 172 -1.767348 7 C s 173 1.377622 7 C px 147 -1.164613 6 C py 390 -1.164708 16 H s 380 -1.073059 15 H s 149 -1.036135 6 C s 257 0.973303 10 N s Vector 326 Occ=0.000000D+00 E= 4.112166D+00 MO Center= 1.5D+00, -4.4D-01, 1.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 2.667889 7 C s 145 -2.401157 6 C s 41 1.661851 2 N s 118 1.645235 5 C s 92 -1.605639 4 C px 334 -1.597485 13 C s 380 1.565739 15 H s 93 1.255702 4 C py 116 1.108923 5 C py 226 -1.114325 9 C s Vector 327 Occ=0.000000D+00 E= 4.126335D+00 MO Center= 2.8D-01, 2.1D-01, -8.5D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.892999 6 C s 95 -5.355014 4 C s 334 3.715325 13 C s 227 1.909178 9 C px 340 -1.913451 13 C py 178 1.786116 7 C py 231 -1.749362 9 C px 390 1.654600 16 H s 93 -1.640040 4 C py 92 1.624253 4 C px Vector 328 Occ=0.000000D+00 E= 4.155571D+00 MO Center= 1.6D+00, -1.5D+00, 4.2D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.321554 6 C s 95 -2.101147 4 C s 334 1.227188 13 C s 253 -1.106899 10 N s 177 -1.101073 7 C px 227 -1.007898 9 C px 93 -0.892088 4 C py 385 -0.878096 15 H pz 97 -0.862709 4 C py 173 -0.842562 7 C px Vector 329 Occ=0.000000D+00 E= 4.168287D+00 MO Center= 8.0D-01, -4.9D-01, 8.8D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.331883 6 C s 95 -2.323231 4 C s 257 -2.246148 10 N s 173 -1.818877 7 C px 227 -1.776531 9 C px 253 -1.717398 10 N s 118 -1.654143 5 C s 226 1.633789 9 C s 177 -1.587027 7 C px 91 1.563563 4 C s Vector 330 Occ=0.000000D+00 E= 4.203722D+00 MO Center= 1.2D+00, 4.5D-01, 4.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 -3.819376 7 C s 91 3.602661 4 C s 226 2.965740 9 C s 334 -2.773278 13 C s 95 -2.700620 4 C s 228 -2.592578 9 C py 257 2.525153 10 N s 37 -2.442495 2 N s 149 2.322372 6 C s 118 -1.899393 5 C s Vector 331 Occ=0.000000D+00 E= 4.242938D+00 MO Center= -2.9D-01, 2.5D-01, -4.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.924149 4 C s 118 -3.168400 5 C s 334 -3.066211 13 C s 149 2.627994 6 C s 95 -2.429114 4 C s 253 2.354026 10 N s 228 -1.913030 9 C py 37 -1.686948 2 N s 145 1.632017 6 C s 172 1.631302 7 C s Vector 332 Occ=0.000000D+00 E= 4.278244D+00 MO Center= 3.9D-01, -1.3D-01, 9.2D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.032469 6 C s 91 2.357733 4 C s 334 -2.212094 13 C s 335 -1.993405 13 C px 41 -1.795646 2 N s 172 -1.593468 7 C s 337 -1.517643 13 C pz 93 1.480714 4 C py 37 1.321733 2 N s 174 1.326093 7 C py Vector 333 Occ=0.000000D+00 E= 4.299687D+00 MO Center= 4.8D-01, 3.9D-01, -8.4D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.024546 7 C s 226 -6.329292 9 C s 91 -3.013265 4 C s 380 2.405923 15 H s 334 2.325175 13 C s 41 2.265359 2 N s 335 2.265027 13 C px 145 -2.071532 6 C s 199 -1.934707 8 O s 95 -1.734625 4 C s Vector 334 Occ=0.000000D+00 E= 4.354715D+00 MO Center= 1.2D+00, 7.0D-01, 4.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.378884 6 C s 95 4.203399 4 C s 145 -3.254206 6 C s 150 2.070285 6 C px 178 -2.026692 7 C py 401 -1.955703 17 H s 203 1.888878 8 O s 118 1.843402 5 C s 231 1.797001 9 C px 162 -1.725529 6 C d 2 Vector 335 Occ=0.000000D+00 E= 4.364948D+00 MO Center= 2.1D-01, -5.6D-01, -1.4D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.373615 6 C s 118 -6.632023 5 C s 172 -5.784064 7 C s 334 -5.571219 13 C s 226 5.195642 9 C s 91 4.405316 4 C s 174 2.860461 7 C py 146 -2.603899 6 C px 228 -2.558571 9 C py 120 -2.480134 5 C py Vector 336 Occ=0.000000D+00 E= 4.392328D+00 MO Center= 6.1D-01, 3.1D-01, 2.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.449059 6 C s 95 4.554540 4 C s 149 -4.192551 6 C s 118 -3.591380 5 C s 390 -3.023369 16 H s 162 2.776264 6 C d 2 91 2.244150 4 C s 185 -2.058600 7 C d -2 120 -1.952592 5 C py 93 1.894485 4 C py Vector 337 Occ=0.000000D+00 E= 4.418481D+00 MO Center= -7.4D-01, 6.7D-01, -9.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.608102 6 C s 95 5.411102 4 C s 118 -4.641853 5 C s 226 4.512451 9 C s 91 2.815430 4 C s 173 2.481229 7 C px 172 -2.352765 7 C s 334 -2.183652 13 C s 177 1.961618 7 C px 421 -1.899863 19 H s Vector 338 Occ=0.000000D+00 E= 4.428417D+00 MO Center= 8.4D-01, -7.2D-01, -1.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.266378 7 C s 118 4.439658 5 C s 119 -3.727035 5 C px 92 -3.275963 4 C px 145 -3.096141 6 C s 147 -2.833489 6 C py 91 -2.654626 4 C s 336 2.215727 13 C py 226 -2.060071 9 C s 93 1.717346 4 C py Vector 339 Occ=0.000000D+00 E= 4.452396D+00 MO Center= 9.6D-01, -1.3D-01, -8.7D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.308286 4 C s 173 -5.193147 7 C px 226 -4.704471 9 C s 147 4.653451 6 C py 119 3.671356 5 C px 145 3.227067 6 C s 174 2.985524 7 C py 227 -2.880260 9 C px 118 -2.265262 5 C s 92 2.177630 4 C px Vector 340 Occ=0.000000D+00 E= 4.500603D+00 MO Center= -8.9D-01, -9.9D-02, 2.5D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 7.670119 13 C py 91 6.761571 4 C s 93 4.797705 4 C py 95 -3.974010 4 C s 227 3.637733 9 C px 149 3.337096 6 C s 335 -3.224910 13 C px 120 -2.322776 5 C py 172 -2.265715 7 C s 41 2.139431 2 N s Vector 341 Occ=0.000000D+00 E= 4.537786D+00 MO Center= 9.5D-01, 2.3D-01, 3.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.695288 5 C s 145 -4.652329 6 C s 173 -4.474746 7 C px 147 4.069506 6 C py 226 -4.071416 9 C s 172 3.674903 7 C s 227 -3.584780 9 C px 119 2.749163 5 C px 120 2.675458 5 C py 174 2.353264 7 C py Vector 342 Occ=0.000000D+00 E= 4.624990D+00 MO Center= -5.5D-02, -2.1D-01, 1.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 2.953245 4 C px 336 -2.477333 13 C py 173 -2.390277 7 C px 119 2.378055 5 C px 177 -1.815052 7 C px 227 -1.778242 9 C px 258 -1.778927 10 N px 93 -1.716303 4 C py 147 1.578348 6 C py 311 1.578047 12 O s Vector 343 Occ=0.000000D+00 E= 4.657603D+00 MO Center= -1.6D-01, 5.2D-02, 1.6D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.518166 13 C s 145 -2.656274 6 C s 119 2.360545 5 C px 95 -2.223783 4 C s 284 2.178451 11 O s 149 2.147447 6 C s 185 -1.976592 7 C d -2 14 -1.895530 1 O s 227 1.790359 9 C px 93 -1.755398 4 C py Vector 344 Occ=0.000000D+00 E= 4.697744D+00 MO Center= -4.0D-02, -3.6D-01, -3.2D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.437059 6 C s 149 -2.040301 6 C s 95 2.029146 4 C s 336 1.908377 13 C py 231 1.886195 9 C px 390 -1.870030 16 H s 14 1.546841 1 O s 42 -1.541984 2 N px 150 1.404301 6 C px 334 -1.404118 13 C s Vector 345 Occ=0.000000D+00 E= 4.762028D+00 MO Center= 7.3D-01, -8.5D-01, 1.2D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.803257 5 C s 95 5.050271 4 C s 149 -5.005019 6 C s 145 -4.269863 6 C s 91 -4.209448 4 C s 380 -3.728505 15 H s 131 -2.517996 5 C d -2 174 -2.253067 7 C py 178 -2.080826 7 C py 162 -1.945572 6 C d 2 Vector 346 Occ=0.000000D+00 E= 4.898869D+00 MO Center= 3.3D-01, 7.1D-01, 4.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 6.081283 9 C s 253 -4.031298 10 N s 145 -3.044610 6 C s 150 -2.206427 6 C px 91 2.159717 4 C s 334 -2.121174 13 C s 390 2.084157 16 H s 257 -1.976582 10 N s 149 1.819349 6 C s 95 -1.707805 4 C s Vector 347 Occ=0.000000D+00 E= 4.901317D+00 MO Center= -5.3D-01, -9.7D-01, -2.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.898303 4 C s 37 -3.709285 2 N s 95 -3.445233 4 C s 149 3.105296 6 C s 226 -2.704212 9 C s 253 2.600025 10 N s 334 -1.567825 13 C s 89 -1.502342 4 C py 39 -1.430179 2 N py 231 -1.259902 9 C px Vector 348 Occ=0.000000D+00 E= 5.029612D+00 MO Center= -4.6D-01, 7.2D-01, 2.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.121367 9 C s 334 -2.260238 13 C s 91 1.787139 4 C s 145 1.448147 6 C s 253 -1.389033 10 N s 149 1.076873 6 C s 337 -1.012450 13 C pz 118 -0.985527 5 C s 120 -0.970167 5 C py 124 -0.898970 5 C py Vector 349 Occ=0.000000D+00 E= 5.038991D+00 MO Center= -6.5D-01, -1.5D+00, -4.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.717536 4 C s 149 -1.657608 6 C s 226 -1.046096 9 C s 172 0.881161 7 C s 48 0.855979 2 N d 1 53 -0.825766 2 N d 1 37 -0.741362 2 N s 91 0.623455 4 C s 178 -0.598390 7 C py 231 0.580905 9 C px Vector 350 Occ=0.000000D+00 E= 5.053019D+00 MO Center= 6.6D-01, -3.5D-01, 2.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.091144 6 C s 334 -3.927793 13 C s 174 2.125190 7 C py 91 2.111331 4 C s 149 1.784559 6 C s 228 -1.650275 9 C py 226 1.533809 9 C s 172 -1.355840 7 C s 257 1.334926 10 N s 150 1.307202 6 C px Vector 351 Occ=0.000000D+00 E= 5.068431D+00 MO Center= -6.7D-01, -2.1D-01, -3.2D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.019817 9 C s 95 1.953633 4 C s 172 -1.940339 7 C s 149 -1.894644 6 C s 253 -0.834975 10 N s 227 0.798912 9 C px 334 0.800189 13 C s 37 0.740704 2 N s 91 -0.716121 4 C s 92 0.718055 4 C px Vector 352 Occ=0.000000D+00 E= 5.073392D+00 MO Center= -3.9D-01, 1.1D-02, 8.7D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.657071 7 C s 226 -1.206711 9 C s 145 -1.030931 6 C s 410 0.997981 18 H s 227 -0.861067 9 C px 334 -0.847120 13 C s 411 0.730510 18 H s 124 0.698053 5 C py 232 0.666389 9 C py 173 -0.617712 7 C px Vector 353 Occ=0.000000D+00 E= 5.189839D+00 MO Center= 1.2D+00, 1.6D+00, 9.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.549035 4 C s 149 -2.335164 6 C s 340 1.155063 13 C py 198 1.109840 8 O pz 179 -1.093726 7 C pz 311 -0.921109 12 O s 194 -0.889068 8 O pz 233 0.886133 9 C pz 177 0.863833 7 C px 202 -0.842787 8 O pz Vector 354 Occ=0.000000D+00 E= 5.206289D+00 MO Center= 5.2D-01, -1.3D+00, -1.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.161717 5 C s 226 -1.613148 9 C s 14 1.499095 1 O s 145 -1.403059 6 C s 124 -1.314369 5 C py 336 1.319407 13 C py 334 -1.144278 13 C s 332 1.113675 13 C py 68 -1.079726 3 O s 91 1.060775 4 C s Vector 355 Occ=0.000000D+00 E= 5.219866D+00 MO Center= -8.8D-02, -3.2D-01, 2.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.500917 6 C s 95 2.379042 4 C s 231 1.213115 9 C px 233 1.106843 9 C pz 9 0.937693 1 O pz 179 -0.869960 7 C pz 5 -0.764227 1 O pz 178 -0.750035 7 C py 336 -0.654938 13 C py 306 -0.643821 12 O pz Vector 356 Occ=0.000000D+00 E= 5.223617D+00 MO Center= 1.3D-01, -3.0D-01, 1.3D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.506623 4 C s 149 -1.371739 6 C s 311 -1.340308 12 O s 336 1.186709 13 C py 341 1.074519 13 C pz 226 -1.043705 9 C s 259 1.041139 10 N py 143 -0.994932 6 C py 92 -0.958915 4 C px 91 0.936699 4 C s Vector 357 Occ=0.000000D+00 E= 5.228862D+00 MO Center= -3.4D-01, 1.3D-01, 2.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.767983 4 C s 149 -2.718144 6 C s 226 -1.382899 9 C s 336 1.096685 13 C py 91 1.044961 4 C s 178 -0.967307 7 C py 92 -0.952214 4 C px 37 -0.863529 2 N s 9 -0.833879 1 O pz 253 0.804030 10 N s Vector 358 Occ=0.000000D+00 E= 5.239375D+00 MO Center= -8.9D-01, -1.1D+00, -3.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.881638 4 C s 149 -2.748842 6 C s 68 1.666361 3 O s 42 1.410343 2 N px 226 -1.405485 9 C s 91 1.394608 4 C s 336 1.248096 13 C py 232 1.169480 9 C py 177 1.107142 7 C px 124 1.056905 5 C py Vector 359 Occ=0.000000D+00 E= 5.247613D+00 MO Center= -1.5D+00, -9.0D-01, -4.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.256469 4 C s 149 -4.261247 6 C s 178 -1.775202 7 C py 68 1.543427 3 O s 232 1.456812 9 C py 118 -1.359010 5 C s 177 1.316493 7 C px 231 1.298633 9 C px 41 -1.289921 2 N s 284 1.281218 11 O s Vector 360 Occ=0.000000D+00 E= 5.262469D+00 MO Center= -1.2D+00, 1.1D+00, 1.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.164732 3 O s 42 1.778123 2 N px 14 -1.298055 1 O s 336 1.041903 13 C py 258 0.967891 10 N px 311 -0.930886 12 O s 41 -0.909714 2 N s 279 0.891251 11 O pz 123 0.869916 5 C px 96 -0.831423 4 C px Vector 361 Occ=0.000000D+00 E= 5.268015D+00 MO Center= -1.6D-01, 1.8D+00, 8.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 2.912151 12 O s 149 -1.863015 6 C s 259 -1.871348 10 N py 260 -1.766760 10 N pz 95 1.714754 4 C s 226 -1.717606 9 C s 253 1.647213 10 N s 284 -1.534888 11 O s 91 1.302469 4 C s 227 1.300736 9 C px Vector 362 Occ=0.000000D+00 E= 5.284429D+00 MO Center= 3.4D-01, -2.1D+00, -3.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.271536 6 C s 95 4.920797 4 C s 14 -3.472707 1 O s 43 -3.018628 2 N py 68 2.360738 3 O s 123 2.003966 5 C px 177 1.834648 7 C px 232 1.833652 9 C py 42 1.816028 2 N px 97 1.800362 4 C py Vector 363 Occ=0.000000D+00 E= 5.317242D+00 MO Center= -7.7D-01, -1.4D+00, -5.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.519859 6 C s 95 -3.150032 4 C s 41 -2.984951 2 N s 68 1.897665 3 O s 37 1.641910 2 N s 104 -1.600455 4 C d -2 380 -1.550394 15 H s 177 -1.374070 7 C px 226 1.371617 9 C s 42 1.275769 2 N px Vector 364 Occ=0.000000D+00 E= 5.337446D+00 MO Center= -4.5D-01, 7.2D-01, 2.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 2.559536 11 O s 258 1.870895 10 N px 257 -1.852667 10 N s 118 1.734906 5 C s 226 -1.636424 9 C s 91 -1.434357 4 C s 93 -1.293515 4 C py 340 1.296821 13 C py 336 -1.249002 13 C py 145 -1.228086 6 C s Vector 365 Occ=0.000000D+00 E= 5.343440D+00 MO Center= -6.7D-01, 7.0D-01, 1.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.781911 4 C s 284 4.188325 11 O s 149 -3.889895 6 C s 257 -3.442296 10 N s 340 3.335874 13 C py 258 2.921394 10 N px 91 2.338582 4 C s 226 2.110419 9 C s 177 2.098177 7 C px 172 -2.078783 7 C s Vector 366 Occ=0.000000D+00 E= 5.390077D+00 MO Center= 1.2D-01, -3.4D-01, 4.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.996941 10 N s 143 1.945988 6 C py 115 1.798448 5 C px 149 -1.620469 6 C s 41 -1.592846 2 N s 169 -1.593421 7 C px 88 1.571837 4 C px 223 -1.578737 9 C px 95 1.472657 4 C s 173 -1.232687 7 C px Vector 367 Occ=0.000000D+00 E= 5.411374D+00 MO Center= -8.6D-01, 2.2D-01, -1.4D+00, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -2.738991 3 O s 41 2.576203 2 N s 336 -2.123815 13 C py 340 2.129790 13 C py 42 -2.070053 2 N px 91 -1.531847 4 C s 339 1.442459 13 C px 358 -1.259840 14 O px 93 -1.220193 4 C py 412 1.163966 18 H s Vector 368 Occ=0.000000D+00 E= 5.651982D+00 MO Center= -6.1D-01, 5.9D-01, 2.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.044728 13 C s 95 2.883464 4 C s 257 -2.435957 10 N s 41 -2.358321 2 N s 149 -2.367502 6 C s 228 1.984652 9 C py 232 1.732815 9 C py 93 -1.700453 4 C py 255 1.589036 10 N py 50 -1.352327 2 N d -2 Vector 369 Occ=0.000000D+00 E= 5.674518D+00 MO Center= -7.7D-01, 5.3D-01, -1.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.416335 10 N s 149 -1.898326 6 C s 311 -1.902270 12 O s 172 -1.758883 7 C s 231 1.700216 9 C px 173 1.526191 7 C px 95 1.484174 4 C s 227 1.476596 9 C px 54 -1.321360 2 N d 2 266 -1.316501 10 N d -2 Vector 370 Occ=0.000000D+00 E= 5.691130D+00 MO Center= -5.9D-01, -4.1D-01, -1.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.181109 2 N s 93 2.092319 4 C py 39 1.863349 2 N py 172 1.743916 7 C s 255 1.514712 10 N py 50 1.504867 2 N d -2 97 1.477879 4 C py 95 1.400578 4 C s 149 -1.384549 6 C s 257 -1.359547 10 N s Vector 371 Occ=0.000000D+00 E= 5.726024D+00 MO Center= -8.5D-01, 1.3D-01, -1.1D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.718166 9 C s 118 -1.856571 5 C s 334 -1.610905 13 C s 257 -1.576560 10 N s 41 1.529501 2 N s 91 1.528353 4 C s 361 -1.489884 14 O s 341 1.429112 13 C pz 365 1.392762 14 O s 360 -1.372322 14 O pz Vector 372 Occ=0.000000D+00 E= 5.749495D+00 MO Center= -4.6D-01, -9.1D-01, -1.9D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.327309 13 C s 54 2.177717 2 N d 2 108 1.818752 4 C d 2 14 -1.777415 1 O s 311 -1.750615 12 O s 257 1.669419 10 N s 104 1.527566 4 C d -2 226 1.394892 9 C s 68 1.314741 3 O s 335 1.287981 13 C px Vector 373 Occ=0.000000D+00 E= 5.838033D+00 MO Center= 1.6D+00, 1.4D+00, 9.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.167836 4 C s 149 -3.872680 6 C s 199 -3.725808 8 O s 257 -3.042706 10 N s 232 2.602285 9 C py 178 -1.999453 7 C py 334 -1.874856 13 C s 172 1.817814 7 C s 91 1.785496 4 C s 174 1.687055 7 C py Vector 374 Occ=0.000000D+00 E= 6.193987D+00 MO Center= -8.4D-01, -9.0D-03, -1.2D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.019850 4 C s 95 -3.020481 4 C s 149 2.670653 6 C s 336 2.470379 13 C py 37 -1.886940 2 N s 420 -1.613691 19 H s 257 1.477578 10 N s 253 -1.373802 10 N s 359 1.373634 14 O py 340 -1.364245 13 C py Vector 375 Occ=0.000000D+00 E= 6.213620D+00 MO Center= -7.2D-01, 1.1D+00, -1.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.270777 9 C s 253 -2.535920 10 N s 334 -2.546705 13 C s 336 -2.446045 13 C py 41 2.431827 2 N s 95 -2.349360 4 C s 257 2.219711 10 N s 280 2.045871 11 O s 149 1.995010 6 C s 227 -1.896967 9 C px Vector 376 Occ=0.000000D+00 E= 6.246224D+00 MO Center= -8.4D-01, -9.0D-01, -3.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.990509 4 C s 37 2.892271 2 N s 149 -2.847729 6 C s 41 -2.486856 2 N s 91 -2.312634 4 C s 253 -2.170781 10 N s 64 -1.906784 3 O s 226 1.908258 9 C s 10 -1.824800 1 O s 257 1.635463 10 N s Vector 377 Occ=0.000000D+00 E= 6.348303D+00 MO Center= 2.0D+00, 1.5D+00, 1.1D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.720633 6 C s 95 2.521652 4 C s 196 -1.972609 8 O px 185 -1.847729 7 C d -2 162 1.628137 6 C d 2 390 -1.527987 16 H s 227 -1.287674 9 C px 172 1.260805 7 C s 177 1.266930 7 C px 170 -1.146467 7 C py Vector 378 Occ=0.000000D+00 E= 6.504374D+00 MO Center= -7.5D-01, 1.9D+00, 6.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 3.214119 12 O s 280 -2.616508 11 O s 311 -2.467902 12 O s 227 2.040907 9 C px 284 1.839034 11 O s 334 1.702528 13 C s 172 -1.621807 7 C s 254 -1.572105 10 N px 258 1.491868 10 N px 250 -1.482754 10 N px Vector 379 Occ=0.000000D+00 E= 6.519277D+00 MO Center= -9.5D-01, -2.2D+00, -6.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -3.124418 3 O s 334 3.027307 13 C s 10 2.921860 1 O s 118 -2.202310 5 C s 38 -2.053629 2 N px 92 2.044003 4 C px 14 -1.963630 1 O s 68 1.935158 3 O s 34 -1.842679 2 N px 93 -1.556344 4 C py Vector 380 Occ=0.000000D+00 E= 6.931035D+00 MO Center= -3.8D-01, -3.4D+00, -7.9D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.863005 1 O d 1 20 -0.436220 1 O d 0 26 -0.424332 1 O d 1 41 -0.398662 2 N s 73 0.359393 3 O d -1 19 -0.321081 1 O d -1 91 0.282312 4 C s 337 0.257746 13 C pz 365 0.230247 14 O s 18 0.223380 1 O d -2 Vector 381 Occ=0.000000D+00 E= 6.942816D+00 MO Center= -2.8D-01, 2.9D+00, 1.3D+00, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 0.855082 13 C s 318 -0.704144 12 O d 1 257 -0.654429 10 N s 319 -0.606030 12 O d 2 149 0.576314 6 C s 228 0.536635 9 C py 95 -0.435150 4 C s 254 -0.422102 10 N px 316 -0.404819 12 O d -1 323 0.347623 12 O d 1 Vector 382 Occ=0.000000D+00 E= 6.961444D+00 MO Center= -1.7D+00, -2.5D+00, -9.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.559684 6 C s 95 -1.232821 4 C s 73 -0.997113 3 O d -1 92 0.681404 4 C px 231 -0.675101 9 C px 336 -0.675638 13 C py 226 0.619384 9 C s 178 0.577870 7 C py 257 -0.579998 10 N s 118 -0.550567 5 C s Vector 383 Occ=0.000000D+00 E= 6.994389D+00 MO Center= -1.4D+00, 2.1D+00, 1.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 -0.814452 13 C py 149 0.808408 6 C s 95 -0.721025 4 C s 290 0.628440 11 O d 0 336 -0.622423 13 C py 289 0.529525 11 O d -1 365 -0.523945 14 O s 421 0.496739 19 H s 118 -0.482349 5 C s 97 0.473064 4 C py Vector 384 Occ=0.000000D+00 E= 7.021552D+00 MO Center= -9.5D-01, -1.8D+00, -5.5D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.393377 13 C s 41 -1.258462 2 N s 93 -0.945334 4 C py 118 -0.937979 5 C s 257 -0.786228 10 N s 226 0.659662 9 C s 380 0.636466 15 H s 336 -0.587278 13 C py 232 0.580336 9 C py 74 -0.559892 3 O d 0 Vector 385 Occ=0.000000D+00 E= 7.026919D+00 MO Center= 9.2D-02, 1.8D+00, 1.0D+00, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.777094 7 C s 257 1.251386 10 N s 227 -1.173964 9 C px 280 1.045930 11 O s 336 -0.981459 13 C py 229 -0.915773 9 C pz 254 0.915956 10 N px 228 -0.824409 9 C py 226 -0.709576 9 C s 173 -0.692158 7 C px Vector 386 Occ=0.000000D+00 E= 7.041062D+00 MO Center= 1.8D+00, 1.6D+00, 1.2D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 210 0.798971 8 O d 1 208 0.571937 8 O d -1 226 -0.516593 9 C s 215 -0.498036 8 O d 1 311 0.446549 12 O s 211 0.408330 8 O d 2 118 -0.381909 5 C s 213 -0.352967 8 O d -1 172 0.341627 7 C s 38 -0.333174 2 N px Vector 387 Occ=0.000000D+00 E= 7.054906D+00 MO Center= -9.1D-01, -2.2D+00, -7.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.396026 5 C s 172 1.565326 7 C s 227 -1.544987 9 C px 145 -1.451566 6 C s 10 -1.330887 1 O s 38 1.257458 2 N px 64 1.233728 3 O s 91 -1.225376 4 C s 334 -1.188285 13 C s 336 -1.114317 13 C py Vector 388 Occ=0.000000D+00 E= 7.085849D+00 MO Center= -1.3D+00, 1.8D+00, 5.7D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 2.989059 13 C py 226 -2.036162 9 C s 93 1.879548 4 C py 91 1.295574 4 C s 172 1.277873 7 C s 92 -1.241534 4 C px 307 -1.130527 12 O s 118 1.033567 5 C s 335 -0.960187 13 C px 284 -0.936679 11 O s Vector 389 Occ=0.000000D+00 E= 7.105774D+00 MO Center= 1.6D+00, 1.9D+00, 1.2D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 0.804355 5 C s 149 0.729537 6 C s 95 -0.703155 4 C s 209 -0.681595 8 O d 0 208 -0.567206 8 O d -1 334 -0.529361 13 C s 172 0.483546 7 C s 145 -0.478508 6 C s 92 -0.463008 4 C px 214 0.461476 8 O d 0 Vector 390 Occ=0.000000D+00 E= 7.118980D+00 MO Center= -8.8D-01, -2.0D+00, -5.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.720753 1 O d -1 336 -0.651290 13 C py 75 0.596089 3 O d 1 226 0.591736 9 C s 24 -0.507920 1 O d -1 337 -0.503275 13 C pz 91 -0.493893 4 C s 93 -0.481734 4 C py 334 0.443111 13 C s 80 -0.426282 3 O d 1 Vector 391 Occ=0.000000D+00 E= 7.122284D+00 MO Center= -9.8D-01, 1.5D+00, 3.6D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.291622 4 C s 149 -1.266132 6 C s 172 -1.003865 7 C s 226 0.797524 9 C s 118 -0.634693 5 C s 227 0.566070 9 C px 291 0.536645 11 O d 1 178 -0.499138 7 C py 231 0.499358 9 C px 232 0.498722 9 C py Vector 392 Occ=0.000000D+00 E= 7.154359D+00 MO Center= -8.4D-01, 6.7D-01, 1.9D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 1.046370 9 C s 172 -0.934127 7 C s 317 -0.612756 12 O d 0 227 0.603780 9 C px 173 0.516208 7 C px 290 0.436089 11 O d 0 322 0.428469 12 O d 0 336 -0.426920 13 C py 75 0.423949 3 O d 1 334 0.383478 13 C s Vector 393 Occ=0.000000D+00 E= 7.159916D+00 MO Center= -1.0D+00, -1.2D+00, -5.8D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.193032 5 C s 92 -1.033017 4 C px 95 -0.887687 4 C s 149 0.800105 6 C s 334 -0.794979 13 C s 119 -0.739413 5 C px 93 0.679421 4 C py 75 -0.638672 3 O d 1 227 0.625134 9 C px 232 -0.619826 9 C py Vector 394 Occ=0.000000D+00 E= 7.175923D+00 MO Center= -1.0D+00, 7.2D-01, -8.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.445881 13 C s 92 1.782542 4 C px 172 -1.667923 7 C s 118 -1.614664 5 C s 149 -1.499708 6 C s 95 1.413078 4 C s 227 1.414620 9 C px 337 0.958289 13 C pz 119 0.900718 5 C px 93 -0.852938 4 C py Vector 395 Occ=0.000000D+00 E= 7.236860D+00 MO Center= -1.0D+00, 3.5D-01, -2.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 0.806666 9 C px 256 -0.572347 10 N pz 39 -0.563619 2 N py 38 0.559512 2 N px 254 -0.559155 10 N px 255 -0.530414 10 N py 307 0.509507 12 O s 92 -0.495664 4 C px 72 -0.485341 3 O d -2 10 -0.429033 1 O s Vector 396 Occ=0.000000D+00 E= 7.257023D+00 MO Center= -1.0D+00, -4.3D-01, -2.7D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.160120 5 C s 172 1.119416 7 C s 145 -1.008349 6 C s 91 -0.760053 4 C s 68 -0.703150 3 O s 226 -0.642089 9 C s 95 -0.635974 4 C s 149 0.620992 6 C s 284 -0.612166 11 O s 72 0.601631 3 O d -2 Vector 397 Occ=0.000000D+00 E= 7.290594D+00 MO Center= -3.1D-02, -1.1D-01, -7.3D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.539534 7 C s 226 -2.147350 9 C s 336 1.750637 13 C py 199 -1.509571 8 O s 145 -1.457146 6 C s 118 1.329039 5 C s 228 1.149548 9 C py 203 -1.091113 8 O s 257 1.094244 10 N s 92 -1.043491 4 C px Vector 398 Occ=0.000000D+00 E= 7.311185D+00 MO Center= 1.1D+00, 1.1D+00, 5.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.427345 7 C s 199 -3.043256 8 O s 145 -2.461839 6 C s 149 1.791520 6 C s 201 1.570181 8 O py 203 -1.417721 8 O s 95 -1.313679 4 C s 400 1.207409 17 H s 178 1.177756 7 C py 336 -0.983331 13 C py Vector 399 Occ=0.000000D+00 E= 7.339825D+00 MO Center= -4.3D-01, 1.6D+00, -1.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.284381 9 C s 172 -1.719909 7 C s 365 -1.534047 14 O s 257 -1.489027 10 N s 199 1.421808 8 O s 361 -1.403925 14 O s 255 1.298785 10 N py 254 -1.128846 10 N px 228 1.014696 9 C py 420 0.930813 19 H s Vector 400 Occ=0.000000D+00 E= 7.376386D+00 MO Center= -9.5D-01, -6.8D-01, -7.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.748073 4 C s 41 -2.156629 2 N s 95 1.970617 4 C s 149 -1.846202 6 C s 253 -1.714350 10 N s 37 -1.703226 2 N s 39 -1.522376 2 N py 92 -1.247546 4 C px 172 -1.169708 7 C s 336 1.139227 13 C py Vector 401 Occ=0.000000D+00 E= 7.390249D+00 MO Center= -9.5D-01, 1.7D-01, -1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -2.150272 9 C s 91 2.028094 4 C s 361 -1.929211 14 O s 334 1.802546 13 C s 336 1.723292 13 C py 365 -1.644675 14 O s 257 1.572203 10 N s 149 1.211756 6 C s 364 -1.053528 14 O pz 92 -1.041820 4 C px Vector 402 Occ=0.000000D+00 E= 7.413955D+00 MO Center= -1.2D+00, 5.1D-01, -9.3D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 2.670496 10 N s 226 -2.545555 9 C s 257 2.477762 10 N s 91 2.327939 4 C s 284 -2.186054 11 O s 336 2.089940 13 C py 41 -1.972517 2 N s 227 1.590373 9 C px 68 1.521654 3 O s 149 -1.448685 6 C s Vector 403 Occ=0.000000D+00 E= 7.442668D+00 MO Center= 5.7D-01, 2.2D+00, 1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -2.975254 12 O s 253 2.803904 10 N s 307 -2.052266 12 O s 255 1.375686 10 N py 258 1.340756 10 N px 284 1.271064 11 O s 260 1.133366 10 N pz 309 1.079449 12 O py 310 1.007520 12 O pz 334 -0.988067 13 C s Vector 404 Occ=0.000000D+00 E= 7.461602D+00 MO Center= -7.5D-01, -2.9D+00, -7.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 5.417713 2 N s 10 -2.335007 1 O s 14 -2.127676 1 O s 149 1.968074 6 C s 95 -1.868187 4 C s 91 -1.749010 4 C s 64 -1.570817 3 O s 12 -1.505918 1 O py 119 -1.155129 5 C px 340 -1.129258 13 C py Vector 405 Occ=0.000000D+00 E= 7.484064D+00 MO Center= -1.4D+00, -2.0D-01, -4.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.825718 1 O s 68 -2.798133 3 O s 284 2.346630 11 O s 38 -2.138485 2 N px 92 2.101188 4 C px 42 -1.961963 2 N px 311 -1.898416 12 O s 280 1.870116 11 O s 254 1.841117 10 N px 64 -1.769394 3 O s Vector 406 Occ=0.000000D+00 E= 7.497586D+00 MO Center= -1.0D-01, 9.2D-01, 5.4D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 2.983050 12 O s 172 -2.614598 7 C s 68 -2.551982 3 O s 334 2.505262 13 C s 118 -2.459075 5 C s 284 -2.259601 11 O s 254 -2.101278 10 N px 14 1.972919 1 O s 92 1.970129 4 C px 307 1.872708 12 O s Vector 407 Occ=0.000000D+00 E= 7.510530D+00 MO Center= -3.8D-02, 9.4D-01, 4.0D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 3.766709 10 N s 14 2.756183 1 O s 95 2.427098 4 C s 68 -2.357073 3 O s 149 -2.102131 6 C s 38 -1.989866 2 N px 42 -1.978703 2 N px 92 1.941176 4 C px 280 -1.751174 11 O s 172 -1.742003 7 C s Vector 408 Occ=0.000000D+00 E= 7.650735D+00 MO Center= 2.0D+00, 1.9D+00, 1.2D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.456585 4 C s 145 2.371191 6 C s 200 2.358489 8 O px 174 2.341299 7 C py 149 -2.309968 6 C s 400 -2.280270 17 H s 334 -1.823730 13 C s 203 -1.672976 8 O s 253 1.586230 10 N s 177 1.530565 7 C px Vector 409 Occ=0.000000D+00 E= 7.713911D+00 MO Center= -8.0D-01, 4.2D-01, -1.7D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 2.238347 14 O s 420 2.136041 19 H s 334 -1.775965 13 C s 363 -1.563222 14 O py 232 1.195532 9 C py 340 -1.200359 13 C py 362 1.076475 14 O px 149 -1.030702 6 C s 231 0.989032 9 C px 364 0.987250 14 O pz Vector 410 Occ=0.000000D+00 E= 2.397848D+01 MO Center= 1.0D+00, -4.4D-01, 1.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.890831 4 C s 149 -1.558706 6 C s 137 1.087006 6 C s 110 1.077273 5 C s 334 -1.064427 13 C s 136 -0.996367 6 C s 109 -0.986361 5 C s 83 0.956647 4 C s 164 0.882482 7 C s 82 -0.875922 4 C s Vector 411 Occ=0.000000D+00 E= 2.421132D+01 MO Center= -1.2D-01, -1.7D-01, -1.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.922352 13 C s 326 1.643509 13 C s 325 -1.490790 13 C s 95 1.028821 4 C s 149 -1.027736 6 C s 83 -1.002977 4 C s 93 -0.951118 4 C py 82 0.910690 4 C s 218 -0.886054 9 C s 217 0.804390 9 C s Vector 412 Occ=0.000000D+00 E= 2.428789D+01 MO Center= 9.9D-01, 2.0D-01, 3.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 164 1.632861 7 C s 163 -1.473047 7 C s 83 -0.940203 4 C s 218 0.930377 9 C s 82 0.850090 4 C s 168 -0.853122 7 C s 217 -0.840407 9 C s 95 0.835654 4 C s 257 -0.768122 10 N s 149 -0.709151 6 C s Vector 413 Occ=0.000000D+00 E= 2.430593D+01 MO Center= 8.0D-01, 2.7D-01, 3.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 1.387396 9 C s 217 -1.254990 9 C s 164 -1.134408 7 C s 163 1.024383 7 C s 137 0.985657 6 C s 83 -0.915823 4 C s 136 -0.892950 6 C s 82 0.827901 4 C s 227 0.660855 9 C px 222 -0.603765 9 C s Vector 414 Occ=0.000000D+00 E= 2.433833D+01 MO Center= 1.3D+00, -1.1D+00, 3.8D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 1.697992 5 C s 109 -1.535059 5 C s 137 -1.124821 6 C s 136 1.017705 6 C s 83 -0.833148 4 C s 149 0.815557 6 C s 82 0.753781 4 C s 114 -0.744645 5 C s 95 -0.691397 4 C s 120 0.621774 5 C py Vector 415 Occ=0.000000D+00 E= 2.453686D+01 MO Center= 3.3D-01, -2.1D-01, -3.2D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 326 1.423187 13 C s 325 -1.273296 13 C s 149 1.167583 6 C s 95 -1.112368 4 C s 137 -0.953362 6 C s 118 -0.917829 5 C s 218 0.879380 9 C s 83 0.857332 4 C s 136 0.853768 6 C s 330 -0.809432 13 C s Vector 416 Occ=0.000000D+00 E= 3.583568D+01 MO Center= -6.6D-01, 4.0D-01, 1.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 245 -1.819478 10 N s 244 1.699296 10 N s 29 -1.412486 2 N s 28 1.319352 2 N s 149 0.902308 6 C s 257 -0.806876 10 N s 95 -0.802753 4 C s 227 -0.657799 9 C px 226 0.544994 9 C s 228 0.531473 9 C py Vector 417 Occ=0.000000D+00 E= 3.585492D+01 MO Center= -6.8D-01, -7.5D-01, -1.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 -1.820442 2 N s 28 1.699435 2 N s 245 1.413671 10 N s 244 -1.319536 10 N s 41 -0.913719 2 N s 118 0.740651 5 C s 93 -0.733643 4 C py 257 0.700744 10 N s 228 -0.630150 9 C py 172 -0.557289 7 C s Vector 418 Occ=0.000000D+00 E= 5.024061D+01 MO Center= -1.0D+00, 5.5D-01, 7.6D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.684779 10 N s 272 1.345695 11 O s 41 1.299340 2 N s 271 -1.288891 11 O s 299 1.193026 12 O s 298 -1.142690 12 O s 56 1.061392 3 O s 55 -1.016634 3 O s 2 0.904669 1 O s 1 -0.866596 1 O s Vector 419 Occ=0.000000D+00 E= 5.025494D+01 MO Center= -8.3D-01, -9.0D-01, -1.7D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.564781 2 N s 2 1.348279 1 O s 1 -1.291089 1 O s 56 1.279014 3 O s 257 -1.280180 10 N s 55 -1.224655 3 O s 299 -1.059942 12 O s 298 1.014867 12 O s 272 -0.880173 11 O s 271 0.842733 11 O s Vector 420 Occ=0.000000D+00 E= 5.027110D+01 MO Center= 1.7D+00, 1.7D+00, 1.0D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 -2.188817 8 O s 190 2.091925 8 O s 199 -1.018836 8 O s 174 0.751735 7 C py 145 0.736147 6 C s 173 0.724270 7 C px 118 -0.708988 5 C s 272 -0.680547 11 O s 271 0.651336 11 O s 334 -0.594738 13 C s Vector 421 Occ=0.000000D+00 E= 5.033798D+01 MO Center= -7.6D-01, 4.6D-01, -1.6D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 353 -2.246637 14 O s 352 2.147543 14 O s 361 -0.954635 14 O s 334 0.465059 13 C s 337 -0.433725 13 C pz 272 -0.430054 11 O s 271 0.410936 11 O s 357 0.396022 14 O s 145 0.359680 6 C s 191 -0.358722 8 O s Vector 422 Occ=0.000000D+00 E= 5.036056D+01 MO Center= -9.2D-01, 4.4D-01, 1.8D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 299 1.288837 12 O s 272 -1.229478 11 O s 298 -1.230947 12 O s 271 1.174228 11 O s 56 1.115406 3 O s 55 -1.065325 3 O s 2 -0.969457 1 O s 1 0.926004 1 O s 311 -0.615799 12 O s 280 -0.545307 11 O s Vector 423 Occ=0.000000D+00 E= 5.036714D+01 MO Center= -7.8D-01, -7.4D-01, -1.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 -1.332323 1 O s 1 1.272423 1 O s 56 1.231453 3 O s 55 -1.175983 3 O s 299 -1.106975 12 O s 298 1.057097 12 O s 272 0.882534 11 O s 271 -0.842746 11 O s 334 -0.830017 13 C s 10 -0.561178 1 O s center of mass -------------- x = -0.04122157 y = 0.02044361 z = 0.00125975 moments of inertia (a.u.) ------------------ 3490.800841464435 -189.818352649116 -441.468232539040 -189.818352649116 1802.542218608575 -877.945624744832 -441.468232539040 -877.945624744832 4102.719160691860 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -52.000000 -52.000000 103.000000 1 1 0 0 2.066870 0.810278 0.810278 0.446315 1 0 1 0 0.254365 -0.698199 -0.698199 1.650763 1 0 0 1 0.611407 0.151924 0.151924 0.307558 2 2 0 0 -62.479477 -357.272829 -357.272829 652.066180 2 1 1 0 -1.741319 -45.772784 -45.772784 89.804250 2 1 0 1 -0.342430 -117.900090 -117.900090 235.457749 2 0 2 0 -94.824642 -780.136960 -780.136960 1465.449279 2 0 1 1 -11.365848 -225.295293 -225.295293 439.224738 2 0 0 2 -67.862176 -187.382015 -187.382015 306.901854 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 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: 428 number of shells: 184 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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: 911 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=pbe0 formula=C6H5N2O6 charge=-1 mult=1 charge = -1.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275511 -6.788881 -1.465626 -0.000018 0.000031 0.000004 2 N -1.358441 -4.712826 -1.350883 0.000006 0.000005 0.000008 3 O -3.642396 -4.482124 -1.757964 0.000027 -0.000004 -0.000004 4 C 0.034480 -2.546328 -0.707472 0.000017 -0.000030 -0.000115 5 C 2.540943 -2.781699 -0.097089 -0.000040 -0.000047 0.000183 6 C 3.925059 -0.746993 0.809075 0.000017 0.000023 -0.000068 7 C 2.715207 1.550088 1.342264 -0.000038 0.000021 0.000062 8 O 4.085457 3.434572 2.393020 -0.000006 -0.000001 -0.000017 9 C 0.166974 1.858329 0.783755 0.000060 -0.000044 0.000001 10 N -1.170376 4.062036 1.345006 -0.000014 0.000040 0.000011 11 O -3.296480 4.306178 0.349916 -0.000023 -0.000010 -0.000008 12 O -0.292542 5.687254 2.762814 0.000016 -0.000018 -0.000011 13 C -1.269363 -0.056088 -0.745013 -0.000033 0.000062 -0.000069 14 O -1.553606 0.764723 -3.323973 0.000030 -0.000002 0.000038 15 H 3.402646 -4.626325 -0.286346 0.000015 0.000016 -0.000035 16 H 5.920236 -0.946622 1.232218 0.000004 -0.000018 -0.000010 17 H 5.776122 2.803437 2.577007 -0.000001 -0.000010 -0.000002 18 H -3.163351 -0.260420 0.049073 0.000014 -0.000011 0.000046 19 H -2.666794 2.198613 -3.201885 -0.000034 -0.000003 -0.000011 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.02 | 23.08 | ---------------------------------------- | WALL | 0.02 | 25.50 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 17 -791.76719500 -3.3D-07 0.00004 0.00001 0.00075 0.00290 2178.4 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 1.24057 -0.00004 2 Stretch 2 3 1.23372 -0.00003 3 Stretch 2 4 1.40486 -0.00003 4 Stretch 4 5 1.37080 -0.00000 5 Stretch 4 13 1.48761 0.00002 6 Stretch 5 6 1.38771 -0.00001 7 Stretch 5 15 1.08203 -0.00000 8 Stretch 6 7 1.40253 0.00002 9 Stretch 6 16 1.08444 0.00000 10 Stretch 7 8 1.35256 -0.00002 11 Stretch 7 9 1.39008 -0.00002 12 Stretch 8 17 0.95992 0.00000 13 Stretch 9 10 1.39605 0.00002 14 Stretch 9 13 1.50282 -0.00000 15 Stretch 10 11 1.24892 0.00002 16 Stretch 10 12 1.23221 -0.00001 17 Stretch 13 14 1.44006 -0.00003 18 Stretch 13 18 1.09215 0.00001 19 Stretch 14 19 0.96277 0.00002 20 Bend 1 2 3 122.11499 -0.00000 21 Bend 1 2 4 119.48362 -0.00000 22 Bend 2 4 5 119.38212 0.00000 23 Bend 2 4 13 118.44512 -0.00000 24 Bend 3 2 4 118.39646 0.00000 25 Bend 4 5 6 121.44102 -0.00000 26 Bend 4 5 15 117.89952 0.00001 27 Bend 4 13 9 110.81686 -0.00001 28 Bend 4 13 14 109.16494 0.00000 29 Bend 4 13 18 109.43832 -0.00001 30 Bend 5 4 13 122.16834 -0.00000 31 Bend 5 6 7 120.06926 0.00000 32 Bend 5 6 16 120.63947 -0.00001 33 Bend 6 5 15 120.63135 -0.00000 34 Bend 6 7 8 118.48879 -0.00000 35 Bend 6 7 9 120.11526 -0.00000 36 Bend 7 6 16 119.16403 0.00001 37 Bend 7 8 17 106.54857 -0.00001 38 Bend 7 9 10 122.99310 0.00000 39 Bend 7 9 13 121.73407 0.00001 40 Bend 8 7 9 121.39547 0.00001 41 Bend 9 10 11 116.96050 0.00000 42 Bend 9 10 12 121.42946 -0.00001 43 Bend 9 13 14 111.07896 0.00000 44 Bend 9 13 18 108.89028 -0.00000 45 Bend 10 9 13 114.91253 -0.00001 46 Bend 11 10 12 121.60981 0.00001 47 Bend 13 14 19 103.77025 0.00001 48 Bend 14 13 18 107.37591 0.00001 49 Torsion 1 2 4 5 -3.15864 -0.00000 50 Torsion 1 2 4 13 176.09379 0.00001 51 Torsion 2 4 5 6 -173.03237 -0.00001 52 Torsion 2 4 5 15 5.05048 0.00001 53 Torsion 2 4 13 9 160.90957 0.00000 54 Torsion 2 4 13 14 -76.44170 0.00000 55 Torsion 2 4 13 18 40.81165 0.00001 56 Torsion 3 2 4 5 176.05155 0.00000 57 Torsion 3 2 4 13 -4.69602 0.00001 58 Torsion 4 5 6 7 5.94522 0.00002 59 Torsion 4 5 6 16 -178.18956 0.00001 60 Torsion 4 13 9 7 20.70567 0.00000 61 Torsion 4 13 9 10 -165.99157 0.00000 62 Torsion 4 13 14 19 169.78567 -0.00001 63 Torsion 5 4 13 9 -19.85998 0.00001 64 Torsion 5 4 13 14 102.78876 0.00001 65 Torsion 5 4 13 18 -139.95790 0.00002 66 Torsion 5 6 7 8 175.30918 -0.00000 67 Torsion 5 6 7 9 -4.93735 -0.00001 68 Torsion 6 5 4 13 7.74416 -0.00002 69 Torsion 6 7 8 17 0.66361 -0.00000 70 Torsion 6 7 9 10 177.72804 -0.00000 71 Torsion 6 7 9 13 -9.51671 -0.00000 72 Torsion 7 6 5 15 -172.08568 -0.00001 73 Torsion 7 9 10 11 167.12419 0.00000 74 Torsion 7 9 10 12 -13.04485 0.00000 75 Torsion 7 9 13 14 -100.82463 0.00000 76 Torsion 7 9 13 18 141.13004 -0.00001 77 Torsion 8 7 6 16 -0.61693 0.00000 78 Torsion 8 7 9 10 -2.52580 -0.00001 79 Torsion 8 7 9 13 170.22945 -0.00001 80 Torsion 9 7 6 16 179.13654 -0.00000 81 Torsion 9 7 8 17 -179.08656 0.00000 82 Torsion 9 13 14 19 -67.72267 -0.00001 83 Torsion 10 9 13 14 72.47812 -0.00000 84 Torsion 10 9 13 18 -45.56720 -0.00001 85 Torsion 11 10 9 13 -6.08421 0.00001 86 Torsion 12 10 9 13 173.74675 0.00001 87 Torsion 13 4 5 15 -174.17299 0.00001 88 Torsion 15 5 6 16 3.77954 -0.00001 89 Torsion 18 13 14 19 51.23602 -0.00001 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 27 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 27 5s4p2d O 6-311++G(2d,2p) 11 27 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 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: 428 number of shells: 184 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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: 911 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 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12297E-06 Largest S eigenvalue : 8.77818E-06 !! The overlap matrix has 5 vectors deemed linearly dependent with eigenvalues: 1.12D-06 1.81D-06 2.34D-06 7.51D-06 8.78D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Time after variat. SCF: 2180.6 Time prior to 1st pass: 2180.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62248746 Stack Space remaining (MW): 62.26 62256420 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -791.7671945918 -1.72D+03 1.52D-05 3.34D-06 2188.0 d= 0,ls=0.0,diis 2 -791.7671951646 -5.73D-07 1.70D-06 8.50D-08 2195.8 Total DFT energy = -791.767195164559 One electron energy = -2944.654602353630 Coulomb energy = 1323.032039800612 Exchange-Corr. energy = -99.188835445285 Nuclear repulsion energy = 929.044202833745 Numeric. integr. density = 104.000004585573 Total iterative time = 15.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.913838D+01 MO Center= 2.2D+00, 1.8D+00, 1.3D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.551690 8 O s 191 0.469513 8 O s Vector 2 Occ=2.000000D+00 E=-1.907823D+01 MO Center= -1.7D+00, 2.3D+00, 1.9D-01, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.551617 11 O s 272 0.469535 11 O s Vector 3 Occ=2.000000D+00 E=-1.907742D+01 MO Center= -1.6D-01, 3.0D+00, 1.5D+00, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.551614 12 O s 299 0.469531 12 O s 257 -0.030121 10 N s Vector 4 Occ=2.000000D+00 E=-1.907664D+01 MO Center= -1.9D+00, -2.4D+00, -9.3D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.551671 3 O s 56 0.469582 3 O s 41 -0.026285 2 N s Vector 5 Occ=2.000000D+00 E=-1.907284D+01 MO Center= -1.5D-01, -3.6D+00, -7.8D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.551674 1 O s 2 0.469580 1 O s 41 -0.026519 2 N s Vector 6 Occ=2.000000D+00 E=-1.906429D+01 MO Center= -8.2D-01, 4.0D-01, -1.8D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 0.551693 14 O s 353 0.469535 14 O s Vector 7 Occ=2.000000D+00 E=-1.446658D+01 MO Center= -6.2D-01, 2.1D+00, 7.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 0.557912 10 N s 245 0.465538 10 N s Vector 8 Occ=2.000000D+00 E=-1.446263D+01 MO Center= -7.2D-01, -2.5D+00, -7.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.557911 2 N s 29 0.465540 2 N s Vector 9 Occ=2.000000D+00 E=-1.019188D+01 MO Center= 1.4D+00, 8.2D-01, 7.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.563376 7 C s 164 0.463075 7 C s 95 -0.029123 4 C s Vector 10 Occ=2.000000D+00 E=-1.015553D+01 MO Center= -6.7D-01, -3.0D-02, -3.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 0.563478 13 C s 326 0.462997 13 C s Vector 11 Occ=2.000000D+00 E=-1.012907D+01 MO Center= 8.8D-02, 9.8D-01, 4.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 0.563283 9 C s 218 0.463044 9 C s Vector 12 Occ=2.000000D+00 E=-1.012410D+01 MO Center= 5.0D-02, -1.4D+00, -3.7D-01, r^2= 7.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 0.556389 4 C s 83 0.457438 4 C s 109 0.087672 5 C s 110 0.072210 5 C s Vector 13 Occ=2.000000D+00 E=-1.012179D+01 MO Center= 1.3D+00, -1.5D+00, -5.9D-02, r^2= 7.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 0.556304 5 C s 110 0.457402 5 C s 82 -0.087813 4 C s 83 -0.072095 4 C s Vector 14 Occ=2.000000D+00 E=-1.010281D+01 MO Center= 2.1D+00, -4.0D-01, 4.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 0.563170 6 C s 137 0.463035 6 C s 95 -0.028403 4 C s 149 0.028120 6 C s Vector 15 Occ=2.000000D+00 E=-1.106219D+00 MO Center= -7.5D-01, 2.4D+00, 7.7D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.402333 10 N s 303 0.265651 12 O s 276 0.251882 11 O s 257 0.218182 10 N s 307 0.203665 12 O s 280 0.190045 11 O s 253 0.163078 10 N s 245 -0.143991 10 N s 311 -0.109134 12 O s 299 -0.094742 12 O s Vector 16 Occ=2.000000D+00 E=-1.103410D+00 MO Center= -8.8D-01, -2.7D+00, -7.7D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.403204 2 N s 60 0.266513 3 O s 6 0.253901 1 O s 41 0.213520 2 N s 64 0.199888 3 O s 10 0.194515 1 O s 37 0.155582 2 N s 29 -0.144190 2 N s 14 -0.101854 1 O s 68 -0.099094 3 O s Vector 17 Occ=2.000000D+00 E=-1.002114D+00 MO Center= 2.1D+00, 1.6D+00, 1.2D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 0.502462 8 O s 199 0.422140 8 O s 191 -0.176461 8 O s 168 0.173851 7 C s 190 -0.109653 8 O s 399 0.088601 17 H s 173 -0.086209 7 C px 226 -0.081147 9 C s 174 -0.078470 7 C py 197 -0.077814 8 O py Vector 18 Occ=2.000000D+00 E=-9.275148D-01 MO Center= -8.2D-01, 1.5D+00, 1.3D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 303 -0.290487 12 O s 276 0.275289 11 O s 357 0.265296 14 O s 307 -0.249295 12 O s 280 0.240855 11 O s 361 0.224285 14 O s 250 -0.114288 10 N px 330 0.110200 13 C s 299 0.101797 12 O s 252 -0.099226 10 N pz Vector 19 Occ=2.000000D+00 E=-9.215000D-01 MO Center= -8.8D-01, -2.2D+00, -6.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.339829 1 O s 60 -0.330371 3 O s 10 0.296789 1 O s 64 -0.287967 3 O s 34 0.160506 2 N px 276 0.126702 11 O s 303 -0.121511 12 O s 2 -0.119300 1 O s 56 0.115800 3 O s 280 0.112196 11 O s Vector 20 Occ=2.000000D+00 E=-9.121848D-01 MO Center= -8.8D-01, 7.2D-01, -8.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 357 0.415372 14 O s 361 0.353223 14 O s 276 -0.199082 11 O s 280 -0.173774 11 O s 303 0.164810 12 O s 307 0.145843 12 O s 353 -0.146104 14 O s 330 0.139009 13 C s 60 -0.103843 3 O s 64 -0.091223 3 O s Vector 21 Occ=2.000000D+00 E=-7.694163D-01 MO Center= 5.4D-01, -2.9D-01, 4.4D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.216900 4 C s 114 0.210986 5 C s 95 0.206957 4 C s 222 0.197197 9 C s 141 0.175666 6 C s 149 -0.165805 6 C s 168 0.165491 7 C s 41 -0.163047 2 N s 91 0.150979 4 C s 226 0.146171 9 C s Vector 22 Occ=2.000000D+00 E=-7.180014D-01 MO Center= -1.3D-02, 1.4D-01, 1.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 222 0.265676 9 C s 257 -0.247706 10 N s 87 -0.215851 4 C s 41 0.174262 2 N s 114 -0.152967 5 C s 253 0.143812 10 N s 226 0.141537 9 C s 276 -0.126928 11 O s 280 -0.126949 11 O s 251 -0.124536 10 N py Vector 23 Occ=2.000000D+00 E=-6.786758D-01 MO Center= 6.8D-01, -4.9D-01, 9.3D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.280777 6 C s 87 -0.157862 4 C s 145 0.158584 6 C s 168 0.149880 7 C s 41 0.148020 2 N s 37 -0.136035 2 N s 114 0.131791 5 C s 33 -0.116444 2 N s 60 0.113402 3 O s 64 0.111288 3 O s Vector 24 Occ=2.000000D+00 E=-5.919419D-01 MO Center= 4.4D-01, 4.0D-01, 2.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 0.239073 5 C s 168 -0.208537 7 C s 249 0.197736 10 N s 253 0.190863 10 N s 330 -0.179006 13 C s 118 0.154644 5 C s 280 -0.142996 11 O s 276 -0.139899 11 O s 307 -0.134386 12 O s 303 -0.128357 12 O s Vector 25 Occ=2.000000D+00 E=-5.870132D-01 MO Center= 7.4D-02, -3.9D-01, -1.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.267051 13 C s 168 -0.198874 7 C s 33 -0.193190 2 N s 37 -0.194088 2 N s 334 0.157364 13 C s 10 0.147183 1 O s 172 -0.145578 7 C s 6 0.140477 1 O s 64 0.126155 3 O s 89 0.126439 4 C py Vector 26 Occ=2.000000D+00 E=-5.300298D-01 MO Center= 1.2D+00, -7.3D-02, 3.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.227349 6 C s 145 0.207488 6 C s 95 0.193529 4 C s 149 -0.193571 6 C s 114 -0.181221 5 C s 118 -0.151602 5 C s 196 0.141746 8 O px 33 0.122399 2 N s 170 -0.120598 7 C py 64 -0.116000 3 O s Vector 27 Occ=2.000000D+00 E=-4.701624D-01 MO Center= 6.5D-01, 7.1D-01, 3.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 0.189472 8 O px 222 0.166218 9 C s 226 0.157640 9 C s 249 -0.142547 10 N s 253 -0.142461 10 N s 280 0.133887 11 O s 307 0.132058 12 O s 10 -0.130288 1 O s 200 0.129439 8 O px 169 -0.127131 7 C px Vector 28 Occ=2.000000D+00 E=-4.568210D-01 MO Center= 2.9D-01, 7.1D-01, 4.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.201421 12 O s 303 0.170273 12 O s 249 -0.165496 10 N s 280 0.152820 11 O s 253 -0.143225 10 N s 276 0.129298 11 O s 334 0.119220 13 C s 87 -0.117904 4 C s 196 -0.118491 8 O px 91 -0.117523 4 C s Vector 29 Occ=2.000000D+00 E=-4.347480D-01 MO Center= -6.5D-01, -1.4D+00, -4.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.344569 6 C s 95 0.336667 4 C s 64 -0.236487 3 O s 10 -0.212976 1 O s 60 -0.199646 3 O s 6 -0.177083 1 O s 33 0.174060 2 N s 37 0.156594 2 N s 61 0.144609 3 O px 35 -0.130486 2 N py Vector 30 Occ=2.000000D+00 E=-4.143361D-01 MO Center= -3.1D-01, -1.1D-02, -1.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.126856 2 N pz 250 -0.121867 10 N px 340 0.112761 13 C py 10 -0.108855 1 O s 252 0.109180 10 N pz 280 -0.107995 11 O s 35 -0.103040 2 N py 333 0.099139 13 C pz 359 0.095819 14 O py 276 -0.093078 11 O s Vector 31 Occ=2.000000D+00 E=-4.039531D-01 MO Center= 3.4D-02, 7.5D-01, 4.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 0.205128 10 N pz 95 -0.162039 4 C s 307 -0.161770 12 O s 303 -0.132201 12 O s 149 0.130791 6 C s 248 0.130208 10 N pz 169 -0.129409 7 C px 305 -0.123618 12 O py 10 0.118321 1 O s 256 0.115279 10 N pz Vector 32 Occ=2.000000D+00 E=-4.025181D-01 MO Center= -5.8D-01, -1.4D-01, 3.6D-03, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.214805 2 N pz 251 0.161194 10 N py 252 -0.145900 10 N pz 32 0.136065 2 N pz 40 0.130902 2 N pz 63 0.114717 3 O pz 306 -0.114891 12 O pz 9 0.106562 1 O pz 247 0.102504 10 N py 256 -0.099778 10 N pz Vector 33 Occ=2.000000D+00 E=-3.939005D-01 MO Center= -3.3D-01, -1.6D-01, -8.1D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.180923 11 O s 250 0.166032 10 N px 95 0.143828 4 C s 149 -0.142088 6 C s 276 0.138749 11 O s 87 0.134219 4 C s 34 -0.116211 2 N px 380 -0.113465 15 H s 64 -0.111140 3 O s 332 -0.110040 13 C py Vector 34 Occ=2.000000D+00 E=-3.834193D-01 MO Center= -6.9D-01, -3.3D-01, -2.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.258786 6 C s 95 0.252342 4 C s 10 -0.190069 1 O s 280 0.172081 11 O s 307 -0.163244 12 O s 64 0.153149 3 O s 6 -0.143678 1 O s 231 0.133640 9 C px 8 0.132281 1 O py 61 -0.126574 3 O px Vector 35 Occ=2.000000D+00 E=-3.776664D-01 MO Center= -7.6D-01, 3.8D-01, -3.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.182947 12 O s 36 0.163474 2 N pz 359 -0.137100 14 O py 358 0.130345 14 O px 361 0.130324 14 O s 306 0.129206 12 O pz 251 -0.126007 10 N py 303 0.126297 12 O s 420 -0.123409 19 H s 333 -0.116842 13 C pz Vector 36 Occ=2.000000D+00 E=-3.659488D-01 MO Center= 3.1D-01, -1.2D+00, -1.4D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.200452 3 O s 149 0.194844 6 C s 95 -0.188767 4 C s 34 0.168610 2 N px 61 -0.167346 3 O px 199 0.156092 8 O s 116 0.146710 5 C py 60 0.137384 3 O s 197 0.136940 8 O py 380 -0.133925 15 H s Vector 37 Occ=2.000000D+00 E=-3.392503D-01 MO Center= 8.8D-01, -3.4D-03, 5.4D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 142 0.204328 6 C px 390 0.183239 16 H s 331 0.177304 13 C px 138 0.141314 6 C px 389 0.125959 16 H s 327 0.116549 13 C px 146 0.103605 6 C px 41 0.098575 2 N s 170 0.098424 7 C py 410 -0.098151 18 H s Vector 38 Occ=2.000000D+00 E=-3.248314D-01 MO Center= 1.0D+00, 6.4D-01, 4.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.196579 8 O pz 202 0.169806 8 O pz 95 -0.140777 4 C s 149 0.140233 6 C s 171 0.134122 7 C pz 194 0.130875 8 O pz 332 -0.122042 13 C py 197 -0.115751 8 O py 231 -0.099655 9 C px 116 -0.097358 5 C py Vector 39 Occ=2.000000D+00 E=-3.137048D-01 MO Center= 8.7D-01, 7.3D-01, 4.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.304868 4 C s 149 -0.304008 6 C s 198 -0.217739 8 O pz 202 -0.189952 8 O pz 194 -0.145376 8 O pz 332 -0.146073 13 C py 171 -0.133991 7 C pz 233 0.128444 9 C pz 196 0.122498 8 O px 231 0.102130 9 C px Vector 40 Occ=2.000000D+00 E=-2.937184D-01 MO Center= 1.3D+00, 2.7D-01, 3.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 197 0.235260 8 O py 201 0.182234 8 O py 193 0.159144 8 O py 199 0.156981 8 O s 115 -0.149703 5 C px 88 0.115803 4 C px 143 0.115171 6 C py 142 0.105674 6 C px 111 -0.104715 5 C px 390 0.104706 16 H s Vector 41 Occ=2.000000D+00 E=-2.683150D-01 MO Center= 8.7D-01, 1.9D-01, -7.6D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.205578 6 C s 95 0.203919 4 C s 360 0.175709 14 O pz 197 -0.159115 8 O py 364 0.147616 14 O pz 199 -0.139153 8 O s 170 0.138334 7 C py 116 0.132885 5 C py 361 -0.132249 14 O s 201 -0.128235 8 O py Vector 42 Occ=2.000000D+00 E=-2.399003D-01 MO Center= -2.2D-01, -4.3D-03, -6.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.216808 4 C s 361 -0.210971 14 O s 149 -0.200428 6 C s 359 0.163506 14 O py 360 0.152422 14 O pz 357 -0.139375 14 O s 363 0.133931 14 O py 364 0.131482 14 O pz 420 0.128017 19 H s 355 0.112603 14 O py Vector 43 Occ=2.000000D+00 E=-2.152070D-01 MO Center= 1.0D+00, -5.0D-01, 5.9D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.211485 5 C pz 144 0.174659 6 C pz 198 -0.161784 8 O pz 121 0.153759 5 C pz 202 -0.148822 8 O pz 113 0.132423 5 C pz 148 0.131953 6 C pz 90 0.121668 4 C pz 360 0.111437 14 O pz 140 0.110339 6 C pz Vector 44 Occ=2.000000D+00 E=-1.845199D-01 MO Center= -8.7D-01, 1.7D+00, 3.6D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 0.375422 10 N s 278 0.258062 11 O py 282 0.243741 11 O py 274 0.177289 11 O py 305 0.168732 12 O py 284 -0.156186 11 O s 304 -0.152630 12 O px 232 -0.149875 9 C py 308 -0.148192 12 O px 309 0.144911 12 O py Vector 45 Occ=2.000000D+00 E=-1.815179D-01 MO Center= -9.0D-01, -2.0D+00, -6.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.318477 2 N s 62 -0.223867 3 O py 66 -0.213386 3 O py 7 -0.166480 1 O px 8 -0.167243 1 O py 11 -0.166281 1 O px 58 -0.153848 3 O py 12 -0.140422 1 O py 9 -0.130495 1 O pz 97 0.121331 4 C py Vector 46 Occ=2.000000D+00 E=-1.771122D-01 MO Center= -9.4D-01, 1.3D+00, 3.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.288045 4 C s 149 -0.274544 6 C s 279 -0.216106 11 O pz 306 0.206901 12 O pz 283 -0.201007 11 O pz 310 0.183888 12 O pz 9 -0.149558 1 O pz 275 -0.145533 11 O pz 302 0.139029 12 O pz 13 -0.136905 1 O pz Vector 47 Occ=2.000000D+00 E=-1.761397D-01 MO Center= -9.8D-01, -1.6D+00, -5.6D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.255939 3 O pz 67 0.232891 3 O pz 9 -0.230856 1 O pz 13 -0.211575 1 O pz 59 0.172355 3 O pz 5 -0.154991 1 O pz 257 0.141425 10 N s 279 0.140836 11 O pz 283 0.133501 11 O pz 41 -0.127888 2 N s Vector 48 Occ=2.000000D+00 E=-1.628959D-01 MO Center= -8.8D-01, -1.4D-01, -9.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 0.240609 14 O px 362 0.223421 14 O px 359 0.188142 14 O py 363 0.182129 14 O py 354 0.162677 14 O px 62 0.151938 3 O py 66 0.136137 3 O py 355 0.127021 14 O py 63 -0.110718 3 O pz 58 0.102413 3 O py Vector 49 Occ=2.000000D+00 E=-1.568907D-01 MO Center= -7.9D-01, 1.5D+00, 5.4D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 0.274455 12 O px 308 0.248998 12 O px 278 0.216266 11 O py 282 0.211267 11 O py 300 0.187202 12 O px 62 -0.164446 3 O py 66 -0.154961 3 O py 274 0.146093 11 O py 309 -0.136296 12 O py 305 -0.128795 12 O py Vector 50 Occ=2.000000D+00 E=-1.519161D-01 MO Center= -7.7D-01, -1.6D+00, -5.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.308657 6 C s 95 0.289983 4 C s 7 -0.261474 1 O px 62 0.244386 3 O py 11 -0.242072 1 O px 66 0.232245 3 O py 3 -0.178669 1 O px 58 0.165984 3 O py 304 0.141292 12 O px 308 0.132085 12 O px Vector 51 Occ=2.000000D+00 E=-1.367964D-01 MO Center= 4.6D-01, 3.6D-01, 2.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 0.205353 9 C pz 198 -0.159993 8 O pz 202 -0.155009 8 O pz 171 0.152537 7 C pz 90 -0.149216 4 C pz 229 0.140080 9 C pz 175 0.133672 7 C pz 221 0.129319 9 C pz 94 -0.119493 4 C pz 117 -0.119796 5 C pz Vector 52 Occ=2.000000D+00 E=-7.861434D-02 MO Center= 3.8D-01, -3.2D-01, 4.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 148 -0.211798 6 C pz 94 0.205653 4 C pz 90 0.201994 4 C pz 144 -0.202363 6 C pz 225 0.162985 9 C pz 229 0.153891 9 C pz 95 0.132460 4 C s 140 -0.129449 6 C pz 152 -0.128974 6 C pz 86 0.128030 4 C pz Vector 53 Occ=0.000000D+00 E= 4.654560D-02 MO Center= 4.2D-02, -1.7D-01, 1.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.262377 5 C pz 175 -0.208877 7 C pz 40 -0.201579 2 N pz 121 0.198705 5 C pz 341 0.183412 13 C pz 36 -0.180109 2 N pz 98 -0.173164 4 C pz 117 0.170085 5 C pz 171 -0.170150 7 C pz 260 0.169652 10 N pz Vector 54 Occ=0.000000D+00 E= 8.070426D-02 MO Center= 4.4D+00, 4.4D-01, 1.3D+00, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 3.960300 16 H s 150 -3.409714 6 C px 95 -3.034625 4 C s 231 -1.630601 9 C px 402 1.307671 17 H s 149 1.158088 6 C s 96 -1.085468 4 C px 176 -0.964992 7 C s 230 -0.931326 9 C s 257 -0.924196 10 N s Vector 55 Occ=0.000000D+00 E= 9.073415D-02 MO Center= -2.7D-01, -1.2D-01, -9.9D-03, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.293768 6 C s 95 -1.064382 4 C s 340 -0.741294 13 C py 422 0.476602 19 H s 412 -0.468220 18 H s 233 -0.441372 9 C pz 152 0.436980 6 C pz 177 -0.423848 7 C px 392 -0.400836 16 H s 178 0.305065 7 C py Vector 56 Occ=0.000000D+00 E= 1.100832D-01 MO Center= 3.6D+00, -1.4D+00, 6.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 4.011503 15 H s 392 3.546661 16 H s 124 3.096674 5 C py 402 -2.493216 17 H s 149 -2.433049 6 C s 150 -2.434736 6 C px 177 2.286158 7 C px 122 -1.615054 5 C s 340 1.520103 13 C py 178 1.314834 7 C py Vector 57 Occ=0.000000D+00 E= 1.258767D-01 MO Center= -1.6D+00, 6.9D-01, -6.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 3.955569 18 H s 95 -3.446552 4 C s 392 -2.971348 16 H s 339 2.924077 13 C px 149 2.526959 6 C s 422 2.068122 19 H s 340 -2.048131 13 C py 150 1.976662 6 C px 338 -1.969654 13 C s 382 1.508315 15 H s Vector 58 Occ=0.000000D+00 E= 1.386967D-01 MO Center= 1.3D+00, -4.2D-01, -2.2D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 6.424402 16 H s 382 -5.641781 15 H s 124 -4.148830 5 C py 150 -3.873358 6 C px 149 -3.124598 6 C s 123 2.380473 5 C px 422 2.191737 19 H s 402 -1.941658 17 H s 340 -1.916385 13 C py 412 -1.835356 18 H s Vector 59 Occ=0.000000D+00 E= 1.452074D-01 MO Center= 3.4D-01, -7.9D-01, 6.5D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 5.478665 15 H s 412 -5.078864 18 H s 392 -4.771805 16 H s 339 -3.953876 13 C px 124 3.642040 5 C py 150 3.245138 6 C px 341 2.117407 13 C pz 123 -2.102267 5 C px 402 2.032295 17 H s 177 -2.016183 7 C px Vector 60 Occ=0.000000D+00 E= 1.671134D-01 MO Center= 6.1D-02, 5.6D-01, 6.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.015958 10 N s 231 5.887329 9 C px 150 5.047924 6 C px 392 -4.015561 16 H s 412 3.512378 18 H s 149 -3.371249 6 C s 338 -3.127503 13 C s 177 -3.088787 7 C px 41 2.891307 2 N s 402 2.699068 17 H s Vector 61 Occ=0.000000D+00 E= 1.712101D-01 MO Center= 8.3D-01, -4.3D-01, -4.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.135388 2 N s 97 2.253032 4 C py 95 -1.713079 4 C s 98 -1.501339 4 C pz 177 -1.405676 7 C px 125 1.305188 5 C pz 96 1.294916 4 C px 382 1.226524 15 H s 341 1.176719 13 C pz 402 1.174503 17 H s Vector 62 Occ=0.000000D+00 E= 1.750735D-01 MO Center= 1.0D+00, -1.3D-01, -5.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.161242 2 N s 97 2.910573 4 C py 340 -2.916388 13 C py 232 2.686761 9 C py 95 -2.152545 4 C s 177 -1.471647 7 C px 422 1.457597 19 H s 14 -1.433811 1 O s 42 1.429258 2 N px 233 -1.325380 9 C pz Vector 63 Occ=0.000000D+00 E= 1.800019D-01 MO Center= 6.2D-01, 1.4D-01, 4.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.223380 6 C s 232 -5.106343 9 C py 95 -4.996058 4 C s 97 -3.998500 4 C py 41 -3.952273 2 N s 257 2.709319 10 N s 233 -2.585477 9 C pz 178 2.531962 7 C py 231 -2.095760 9 C px 338 1.937593 13 C s Vector 64 Occ=0.000000D+00 E= 1.839008D-01 MO Center= 3.1D+00, 5.6D-02, 7.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.022449 4 C s 149 -17.922213 6 C s 150 10.843572 6 C px 392 -8.105280 16 H s 97 7.930510 4 C py 231 7.962199 9 C px 96 5.744820 4 C px 177 5.220862 7 C px 41 5.094383 2 N s 340 4.770316 13 C py Vector 65 Occ=0.000000D+00 E= 2.002998D-01 MO Center= 1.1D+00, -9.0D-01, -7.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 2.111075 6 C px 392 -1.973349 16 H s 177 -1.697676 7 C px 125 -1.629534 5 C pz 149 1.598337 6 C s 341 1.456861 13 C pz 41 -1.426353 2 N s 152 1.309810 6 C pz 230 1.087497 9 C s 412 -1.069099 18 H s Vector 66 Occ=0.000000D+00 E= 2.062783D-01 MO Center= 6.2D-01, -1.4D-01, 1.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.818982 4 C s 232 5.814041 9 C py 257 -5.406631 10 N s 149 -4.843816 6 C s 178 -3.788802 7 C py 341 2.408835 13 C pz 179 -2.380159 7 C pz 412 -2.161261 18 H s 203 1.677248 8 O s 14 -1.649828 1 O s Vector 67 Occ=0.000000D+00 E= 2.107098D-01 MO Center= 2.1D+00, -1.1D+00, 2.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.601325 6 C s 392 -6.087896 16 H s 150 6.037798 6 C px 177 -5.107537 7 C px 382 -4.987747 15 H s 124 -4.298144 5 C py 340 -3.844792 13 C py 122 2.577655 5 C s 258 -2.327995 10 N px 338 2.326773 13 C s Vector 68 Occ=0.000000D+00 E= 2.131981D-01 MO Center= 8.3D-01, 1.2D+00, 4.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.915200 6 C s 95 -5.005546 4 C s 231 -3.259094 9 C px 177 -3.167148 7 C px 179 2.950053 7 C pz 233 -2.574096 9 C pz 311 -2.204455 12 O s 338 2.189798 13 C s 259 1.889459 10 N py 123 -1.722682 5 C px Vector 69 Occ=0.000000D+00 E= 2.180684D-01 MO Center= 7.2D-01, -1.0D-01, 4.4D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 19.857727 4 C s 149 -17.745691 6 C s 178 -9.899085 7 C py 340 6.067225 13 C py 41 -5.850920 2 N s 257 -5.784185 10 N s 232 4.709186 9 C py 230 4.662534 9 C s 123 4.170584 5 C px 150 4.166721 6 C px Vector 70 Occ=0.000000D+00 E= 2.320218D-01 MO Center= -1.1D+00, 5.2D-01, -1.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.990998 4 C s 339 -7.379211 13 C px 340 6.195238 13 C py 149 -5.011318 6 C s 412 -4.884399 18 H s 233 -4.014835 9 C pz 341 3.296296 13 C pz 231 2.656754 9 C px 422 -2.128971 19 H s 338 2.020042 13 C s Vector 71 Occ=0.000000D+00 E= 2.327688D-01 MO Center= 7.3D-01, -4.7D-01, -1.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -6.491782 6 C s 95 6.458597 4 C s 178 -4.553544 7 C py 179 -4.399284 7 C pz 232 4.126446 9 C py 233 4.097609 9 C pz 257 -4.025712 10 N s 123 2.826459 5 C px 97 2.800036 4 C py 41 -2.369776 2 N s Vector 72 Occ=0.000000D+00 E= 2.421189D-01 MO Center= -5.0D-01, 4.2D-01, -7.8D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 7.257263 13 C px 412 7.098504 18 H s 257 -6.587910 10 N s 232 4.098254 9 C py 233 -3.734251 9 C pz 179 3.177619 7 C pz 149 -2.468598 6 C s 284 2.375448 11 O s 178 -2.246322 7 C py 392 -1.794731 16 H s Vector 73 Occ=0.000000D+00 E= 2.434081D-01 MO Center= -2.8D-01, -7.0D-02, 1.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 12.341732 10 N s 232 -9.497780 9 C py 97 -7.769629 4 C py 95 -6.275324 4 C s 41 -5.954538 2 N s 178 5.710892 7 C py 123 -5.524884 5 C px 149 5.524565 6 C s 124 5.239624 5 C py 151 -4.454910 6 C py Vector 74 Occ=0.000000D+00 E= 2.494730D-01 MO Center= 1.4D+00, -7.8D-01, 1.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -39.426409 6 C s 95 38.099819 4 C s 177 13.275909 7 C px 178 -10.701911 7 C py 123 10.219626 5 C px 231 10.194051 9 C px 340 8.738149 13 C py 41 -6.274022 2 N s 257 5.614899 10 N s 341 5.510580 13 C pz Vector 75 Occ=0.000000D+00 E= 2.527451D-01 MO Center= 8.9D-01, -7.7D-01, 9.9D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -9.643655 4 C s 41 9.153736 2 N s 124 -9.043501 5 C py 382 -6.878108 15 H s 149 6.715591 6 C s 340 -6.625997 13 C py 151 5.528498 6 C py 150 -4.880111 6 C px 392 4.024863 16 H s 97 3.768403 4 C py Vector 76 Occ=0.000000D+00 E= 2.586388D-01 MO Center= -7.5D-02, -5.2D-02, 1.8D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -18.944922 6 C s 95 18.502376 4 C s 340 6.832713 13 C py 231 6.487296 9 C px 311 5.061717 12 O s 341 4.792326 13 C pz 177 4.567037 7 C px 233 4.394820 9 C pz 98 -4.048341 4 C pz 257 -3.911570 10 N s Vector 77 Occ=0.000000D+00 E= 2.664823D-01 MO Center= 3.8D-01, -5.9D-01, -2.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.474592 4 C s 149 -13.155990 6 C s 232 10.930186 9 C py 231 10.015116 9 C px 150 9.231632 6 C px 178 -8.822785 7 C py 392 -7.577280 16 H s 233 6.789292 9 C pz 382 6.355779 15 H s 339 -5.774070 13 C px Vector 78 Occ=0.000000D+00 E= 2.683857D-01 MO Center= -5.8D-01, -4.0D-01, -3.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -20.488260 6 C s 95 19.648422 4 C s 340 9.334549 13 C py 233 7.964186 9 C pz 341 -7.520855 13 C pz 98 6.781562 4 C pz 177 6.809327 7 C px 41 4.977056 2 N s 124 4.990164 5 C py 178 -4.921764 7 C py Vector 79 Occ=0.000000D+00 E= 2.703722D-01 MO Center= 1.6D+00, -1.0D+00, -3.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.803836 4 C s 149 -10.687926 6 C s 125 7.574419 5 C pz 98 -6.897048 4 C pz 341 5.682587 13 C pz 152 -5.473253 6 C pz 178 -5.403594 7 C py 232 5.390651 9 C py 179 5.339514 7 C pz 150 4.662682 6 C px Vector 80 Occ=0.000000D+00 E= 2.818528D-01 MO Center= 5.8D-01, -1.5D-01, 3.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -11.212441 6 C s 95 11.042705 4 C s 177 10.766833 7 C px 123 6.587929 5 C px 150 -6.522170 6 C px 96 -5.883821 4 C px 124 4.563395 5 C py 258 4.069428 10 N px 178 -3.468994 7 C py 42 3.392956 2 N px Vector 81 Occ=0.000000D+00 E= 2.889984D-01 MO Center= 1.1D+00, -2.9D-02, 5.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.754697 6 C s 95 -7.027593 4 C s 177 -6.884282 7 C px 392 -6.575264 16 H s 41 6.387323 2 N s 150 6.308531 6 C px 14 -3.904661 1 O s 284 3.621219 11 O s 311 -3.341854 12 O s 203 3.299925 8 O s Vector 82 Occ=0.000000D+00 E= 3.020072D-01 MO Center= -1.1D+00, -1.8D-01, -3.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.146620 4 C s 149 -14.204965 6 C s 340 14.041782 13 C py 257 -10.018360 10 N s 42 -9.955721 2 N px 68 -8.798094 3 O s 284 8.134676 11 O s 96 6.504460 4 C px 341 6.490044 13 C pz 258 6.409283 10 N px Vector 83 Occ=0.000000D+00 E= 3.059473D-01 MO Center= -4.3D-01, -5.2D-02, 2.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -74.339041 6 C s 95 72.911184 4 C s 178 -24.959850 7 C py 231 23.383533 9 C px 177 17.891172 7 C px 232 16.958776 9 C py 340 15.054504 13 C py 123 14.051594 5 C px 233 12.371728 9 C pz 230 9.596230 9 C s Vector 84 Occ=0.000000D+00 E= 3.174322D-01 MO Center= 6.1D-01, 2.9D-01, 2.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.416277 10 N s 232 -8.161636 9 C py 311 -5.733318 12 O s 233 -3.629203 9 C pz 124 -3.527858 5 C py 150 3.236532 6 C px 341 3.075035 13 C pz 259 2.984203 10 N py 392 -2.666715 16 H s 260 2.603295 10 N pz Vector 85 Occ=0.000000D+00 E= 3.227089D-01 MO Center= 2.4D-01, -1.6D-01, -3.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 23.281905 6 C s 95 -17.662377 4 C s 231 -12.879942 9 C px 41 -11.646123 2 N s 97 -9.602587 4 C py 257 -8.656823 10 N s 96 -6.807279 4 C px 150 -5.470664 6 C px 340 -4.188433 13 C py 338 4.013935 13 C s Vector 86 Occ=0.000000D+00 E= 3.281388D-01 MO Center= 2.4D-01, -8.6D-01, 5.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 12.467365 2 N s 97 12.402020 4 C py 232 9.128166 9 C py 340 -7.392444 13 C py 257 -7.322739 10 N s 14 -6.288850 1 O s 43 -5.120998 2 N py 124 -5.078810 5 C py 231 -3.990882 9 C px 177 3.479539 7 C px Vector 87 Occ=0.000000D+00 E= 3.297594D-01 MO Center= -5.3D-02, -3.6D-01, 3.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 17.244897 4 C s 149 -12.501797 6 C s 41 -8.637822 2 N s 257 -6.927818 10 N s 150 5.987745 6 C px 340 5.983830 13 C py 178 -5.194904 7 C py 231 5.039292 9 C px 232 4.764501 9 C py 230 4.273603 9 C s Vector 88 Occ=0.000000D+00 E= 3.403924D-01 MO Center= 9.1D-02, 1.9D-01, -2.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -13.345252 10 N s 97 13.258143 4 C py 232 12.626017 9 C py 41 12.477557 2 N s 149 -11.119278 6 C s 95 10.653620 4 C s 311 6.178484 12 O s 233 5.905639 9 C pz 96 4.984226 4 C px 340 -4.867086 13 C py Vector 89 Occ=0.000000D+00 E= 3.492518D-01 MO Center= -2.0D-01, -5.9D-01, -6.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 6.350046 6 C px 231 5.356601 9 C px 124 -4.190846 5 C py 392 -3.449438 16 H s 258 -3.424576 10 N px 257 3.372087 10 N s 149 -3.231540 6 C s 177 -3.204076 7 C px 284 -3.089653 11 O s 95 2.999291 4 C s Vector 90 Occ=0.000000D+00 E= 3.547093D-01 MO Center= -3.2D-01, -7.0D-02, -5.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.686510 10 N s 340 -4.611005 13 C py 95 -3.309790 4 C s 41 -3.128654 2 N s 149 2.843269 6 C s 98 -1.936276 4 C pz 150 1.570663 6 C px 232 -1.570544 9 C py 43 -1.470700 2 N py 124 -1.385498 5 C py Vector 91 Occ=0.000000D+00 E= 3.620658D-01 MO Center= 1.6D-01, 1.0D-01, -4.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 25.773542 4 C s 149 -23.175089 6 C s 150 10.869751 6 C px 340 10.618854 13 C py 97 8.036550 4 C py 96 7.631578 4 C px 231 7.554158 9 C px 42 -7.081666 2 N px 68 -5.947425 3 O s 41 5.732902 2 N s Vector 92 Occ=0.000000D+00 E= 3.656008D-01 MO Center= -4.9D-01, 5.5D-02, -3.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 8.720241 9 C py 41 8.351273 2 N s 149 -7.249612 6 C s 95 7.019011 4 C s 98 6.670089 4 C pz 97 6.071922 4 C py 178 -5.347563 7 C py 259 -4.337376 10 N py 257 -4.140369 10 N s 311 3.131345 12 O s Vector 93 Occ=0.000000D+00 E= 3.728101D-01 MO Center= 7.4D-02, 8.3D-01, 5.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 14.604331 10 N s 232 -6.810289 9 C py 41 5.686285 2 N s 284 -5.534421 11 O s 231 5.301271 9 C px 178 4.600045 7 C py 179 3.852250 7 C pz 258 -3.506931 10 N px 233 -3.454215 9 C pz 230 -3.087310 9 C s Vector 94 Occ=0.000000D+00 E= 3.800158D-01 MO Center= 1.1D-01, 2.3D-01, -1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 26.346054 6 C s 95 -22.592191 4 C s 177 -12.551363 7 C px 340 -10.780412 13 C py 178 7.915221 7 C py 257 -7.404045 10 N s 123 -6.250426 5 C px 258 -4.920584 10 N px 311 4.627859 12 O s 231 -4.389522 9 C px Vector 95 Occ=0.000000D+00 E= 3.843948D-01 MO Center= 2.6D-01, 8.4D-01, 2.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 11.193599 4 C s 149 -10.585551 6 C s 340 5.915737 13 C py 177 4.628906 7 C px 41 -3.686419 2 N s 311 -3.172206 12 O s 150 3.121089 6 C px 260 2.762090 10 N pz 172 2.203393 7 C s 258 2.129995 10 N px Vector 96 Occ=0.000000D+00 E= 3.900440D-01 MO Center= 1.8D-01, 6.9D-01, 2.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.967688 4 C s 340 8.682115 13 C py 149 -6.737218 6 C s 177 5.618511 7 C px 232 -4.610179 9 C py 341 -3.762664 13 C pz 150 3.322400 6 C px 233 3.121460 9 C pz 339 2.876594 13 C px 392 -2.717248 16 H s Vector 97 Occ=0.000000D+00 E= 3.934600D-01 MO Center= 4.2D-01, -3.9D-02, 3.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.151903 4 C s 149 -6.702181 6 C s 340 5.980098 13 C py 41 4.050928 2 N s 124 3.994185 5 C py 178 -3.936036 7 C py 179 -3.242951 7 C pz 382 3.106673 15 H s 258 3.043844 10 N px 150 2.842507 6 C px Vector 98 Occ=0.000000D+00 E= 3.985007D-01 MO Center= 5.6D-01, -5.4D-01, 3.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.850674 6 C s 124 6.042917 5 C py 150 5.467215 6 C px 382 5.341085 15 H s 123 -5.026685 5 C px 392 -4.268166 16 H s 177 -3.930138 7 C px 95 -3.825321 4 C s 179 3.104980 7 C pz 381 2.881426 15 H s Vector 99 Occ=0.000000D+00 E= 4.046246D-01 MO Center= 2.6D-01, 1.8D-01, 3.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -15.523437 6 C s 95 14.360160 4 C s 257 10.756735 10 N s 177 7.061326 7 C px 97 6.748629 4 C py 150 5.227402 6 C px 98 5.176864 4 C pz 231 4.829727 9 C px 233 4.754056 9 C pz 43 -3.554703 2 N py Vector 100 Occ=0.000000D+00 E= 4.101317D-01 MO Center= 1.2D-01, -3.7D-01, 8.5D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.752781 4 C s 340 12.572324 13 C py 149 -11.851953 6 C s 124 7.012732 5 C py 177 6.950503 7 C px 151 -6.797680 6 C py 41 -6.210246 2 N s 232 -5.651081 9 C py 150 4.891481 6 C px 97 -4.694967 4 C py Vector 101 Occ=0.000000D+00 E= 4.148160D-01 MO Center= 3.0D-02, 7.0D-01, 1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.027077 6 C s 95 -7.137078 4 C s 339 5.965239 13 C px 150 4.323093 6 C px 260 3.614961 10 N pz 412 3.343297 18 H s 311 -3.212365 12 O s 340 -3.181756 13 C py 392 -3.127584 16 H s 177 -2.767936 7 C px Vector 102 Occ=0.000000D+00 E= 4.184152D-01 MO Center= 5.8D-02, -8.2D-01, -1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 11.398469 6 C px 231 11.091323 9 C px 149 -9.460921 6 C s 95 7.949832 4 C s 392 -6.691275 16 H s 257 6.505775 10 N s 124 5.503631 5 C py 338 -5.509854 13 C s 382 4.511945 15 H s 96 4.287220 4 C px Vector 103 Occ=0.000000D+00 E= 4.264757D-01 MO Center= -5.3D-02, -2.0D-02, 1.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 55.363456 4 C s 149 -50.894023 6 C s 178 -19.439795 7 C py 232 19.014262 9 C py 41 -17.928500 2 N s 177 14.161186 7 C px 231 13.189697 9 C px 230 9.269099 9 C s 97 8.662933 4 C py 341 7.306787 13 C pz Vector 104 Occ=0.000000D+00 E= 4.320430D-01 MO Center= -8.3D-02, -5.0D-01, -3.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 11.245313 2 N px 123 8.767522 5 C px 68 7.956364 3 O s 96 -7.714745 4 C px 149 -7.253711 6 C s 43 -7.146672 2 N py 14 -6.761126 1 O s 95 6.595103 4 C s 178 -6.376415 7 C py 232 6.085471 9 C py Vector 105 Occ=0.000000D+00 E= 4.335747D-01 MO Center= -1.8D-01, 1.0D+00, 3.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 32.008951 4 C s 149 -30.686207 6 C s 231 15.842271 9 C px 178 -10.472273 7 C py 258 -10.318956 10 N px 233 10.178589 9 C pz 150 9.342228 6 C px 232 8.125060 9 C py 260 -7.791252 10 N pz 311 7.582093 12 O s Vector 106 Occ=0.000000D+00 E= 4.409207D-01 MO Center= 2.1D-01, -7.5D-01, -1.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 34.488830 6 C s 95 -31.319406 4 C s 177 -14.139257 7 C px 123 -11.100804 5 C px 178 10.415776 7 C py 340 -8.191180 13 C py 233 -8.044657 9 C pz 150 7.387940 6 C px 231 -6.814543 9 C px 392 -6.160967 16 H s Vector 107 Occ=0.000000D+00 E= 4.452498D-01 MO Center= 2.5D-03, -5.7D-01, -3.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 7.220933 4 C pz 203 -6.464129 8 O s 177 6.009599 7 C px 44 -5.645028 2 N pz 150 -5.411180 6 C px 259 -4.128239 10 N py 149 -4.058152 6 C s 340 3.945532 13 C py 341 -3.952640 13 C pz 392 3.693900 16 H s Vector 108 Occ=0.000000D+00 E= 4.472854D-01 MO Center= 8.6D-02, -2.8D-01, 8.8D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.661303 4 C s 149 -6.398483 6 C s 177 4.996321 7 C px 232 4.276604 9 C py 124 3.725013 5 C py 382 3.493923 15 H s 179 3.356336 7 C pz 259 -3.326385 10 N py 203 -2.820032 8 O s 341 2.662954 13 C pz Vector 109 Occ=0.000000D+00 E= 4.556374D-01 MO Center= -3.3D-01, 2.8D-01, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.519407 6 C s 95 -9.611385 4 C s 232 -6.774014 9 C py 233 -6.751749 9 C pz 340 6.763575 13 C py 97 -6.452938 4 C py 257 -5.057983 10 N s 178 4.480186 7 C py 231 -4.423634 9 C px 177 -4.129185 7 C px Vector 110 Occ=0.000000D+00 E= 4.582497D-01 MO Center= 2.8D-01, -1.1D-01, 4.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 18.151568 6 C s 95 -13.988357 4 C s 124 -9.572641 5 C py 203 -8.760124 8 O s 233 -7.906905 9 C pz 340 -7.835964 13 C py 177 -6.564806 7 C px 178 6.020649 7 C py 382 -5.543438 15 H s 338 5.081514 13 C s Vector 111 Occ=0.000000D+00 E= 4.676803D-01 MO Center= -4.7D-01, 4.9D-01, -4.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 8.996984 13 C px 231 -8.177188 9 C px 179 5.804152 7 C pz 43 -4.432522 2 N py 177 4.402098 7 C px 68 4.133321 3 O s 95 -4.144802 4 C s 259 -4.136672 10 N py 340 -4.141549 13 C py 258 4.020432 10 N px Vector 112 Occ=0.000000D+00 E= 4.739904D-01 MO Center= -1.2D-01, -2.2D-02, 1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.230155 4 C s 149 -11.033026 6 C s 258 -7.119214 10 N px 150 6.634327 6 C px 42 -6.478230 2 N px 96 6.089789 4 C px 231 6.069994 9 C px 151 -5.507113 6 C py 284 -5.448584 11 O s 123 -5.305716 5 C px Vector 113 Occ=0.000000D+00 E= 4.795825D-01 MO Center= -3.4D-01, 4.1D-01, 3.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.167866 4 C s 232 -9.062651 9 C py 259 8.056156 10 N py 149 -8.004288 6 C s 340 7.352701 13 C py 177 5.523030 7 C px 311 -4.136975 12 O s 338 3.934073 13 C s 43 -3.870594 2 N py 341 3.605846 13 C pz Vector 114 Occ=0.000000D+00 E= 4.845211D-01 MO Center= -7.2D-01, -2.6D-02, -3.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -58.266232 6 C s 95 56.207276 4 C s 231 26.307738 9 C px 340 17.206786 13 C py 178 -16.876498 7 C py 150 11.485840 6 C px 232 10.291371 9 C py 177 9.993666 7 C px 338 -8.673456 13 C s 233 7.756667 9 C pz Vector 115 Occ=0.000000D+00 E= 4.863355D-01 MO Center= 5.4D-01, 1.3D+00, 5.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 178 10.654438 7 C py 95 -9.538053 4 C s 149 8.062425 6 C s 203 -6.937970 8 O s 232 -6.568006 9 C py 123 -4.620459 5 C px 124 4.355583 5 C py 230 -3.970008 9 C s 257 3.666319 10 N s 382 3.200341 15 H s Vector 116 Occ=0.000000D+00 E= 4.951447D-01 MO Center= -1.5D-01, -1.7D-01, -3.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 9.834068 6 C s 95 -7.333606 4 C s 203 6.563069 8 O s 42 -4.471571 2 N px 124 -4.242099 5 C py 177 -4.262621 7 C px 341 -3.909233 13 C pz 340 -3.861075 13 C py 401 -3.812892 17 H s 98 3.644702 4 C pz Vector 117 Occ=0.000000D+00 E= 5.071570D-01 MO Center= -2.6D-01, -4.8D-01, -5.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.041334 2 N py 340 7.028999 13 C py 14 6.554896 1 O s 421 -5.268703 19 H s 95 5.039390 4 C s 97 -4.820856 4 C py 260 4.504903 10 N pz 41 -4.392760 2 N s 149 -3.902792 6 C s 232 -3.610667 9 C py Vector 118 Occ=0.000000D+00 E= 5.113874D-01 MO Center= -4.1D-01, -6.0D-01, -6.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 28.623674 4 C s 149 -28.301906 6 C s 177 11.603011 7 C px 232 10.991062 9 C py 97 10.555720 4 C py 43 -7.808538 2 N py 178 -7.449119 7 C py 233 6.533444 9 C pz 14 -5.267759 1 O s 123 5.212583 5 C px Vector 119 Occ=0.000000D+00 E= 5.182117D-01 MO Center= 1.8D-01, 2.0D-02, -4.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 9.180096 13 C py 97 -6.917083 4 C py 203 -6.545964 8 O s 96 -5.798315 4 C px 68 5.643328 3 O s 41 -5.592275 2 N s 42 5.566924 2 N px 124 5.091679 5 C py 232 -4.866261 9 C py 177 4.786793 7 C px Vector 120 Occ=0.000000D+00 E= 5.345270D-01 MO Center= 2.8D-01, 1.3D+00, 6.0D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 27.854532 4 C s 149 -23.404124 6 C s 257 -18.023911 10 N s 232 15.983846 9 C py 178 -11.068175 7 C py 259 -9.122024 10 N py 311 8.582786 12 O s 233 8.270819 9 C pz 150 6.444784 6 C px 41 -6.370522 2 N s Vector 121 Occ=0.000000D+00 E= 5.429920D-01 MO Center= 8.7D-02, 1.9D-02, 1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 19.405465 4 C s 149 -18.966987 6 C s 257 -10.449370 10 N s 340 8.735282 13 C py 41 8.332168 2 N s 284 6.325289 11 O s 178 -6.228238 7 C py 177 5.977149 7 C px 68 -5.678655 3 O s 232 5.529205 9 C py Vector 122 Occ=0.000000D+00 E= 5.463561D-01 MO Center= -1.8D-01, -6.5D-01, -7.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -39.676221 6 C s 95 39.390234 4 C s 231 12.197362 9 C px 178 -12.016335 7 C py 232 11.741799 9 C py 177 11.568803 7 C px 341 8.415923 13 C pz 365 7.637246 14 O s 233 7.590151 9 C pz 123 6.516498 5 C px Vector 123 Occ=0.000000D+00 E= 5.548012D-01 MO Center= -7.2D-01, -3.1D-01, -2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 21.807479 2 N s 14 -9.326089 1 O s 68 -8.300193 3 O s 257 6.710163 10 N s 95 -6.321999 4 C s 284 -5.872275 11 O s 149 4.536604 6 C s 311 -3.888263 12 O s 96 3.726619 4 C px 341 -3.706242 13 C pz Vector 124 Occ=0.000000D+00 E= 5.583133D-01 MO Center= -1.1D+00, -1.9D-01, -4.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 16.999066 10 N s 41 14.587401 2 N s 232 -10.344694 9 C py 178 7.498819 7 C py 95 -7.373948 4 C s 284 -7.152544 11 O s 97 7.071492 4 C py 339 6.499569 13 C px 68 -5.938544 3 O s 42 -5.051861 2 N px Vector 125 Occ=0.000000D+00 E= 5.732149D-01 MO Center= -3.8D-01, 1.1D+00, -6.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 15.482394 14 O s 149 -13.152616 6 C s 257 11.415304 10 N s 95 10.610182 4 C s 231 8.365382 9 C px 421 -8.241600 19 H s 258 -6.228731 10 N px 284 -6.008664 11 O s 340 -5.406178 13 C py 338 -4.819066 13 C s Vector 126 Occ=0.000000D+00 E= 5.811388D-01 MO Center= -3.8D-01, 3.8D-01, -1.5D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 28.373820 10 N s 41 -17.783498 2 N s 232 -13.124143 9 C py 284 -12.645890 11 O s 311 -10.785807 12 O s 14 10.064703 1 O s 97 -9.383388 4 C py 259 5.548660 10 N py 43 5.095827 2 N py 68 4.401903 3 O s Vector 127 Occ=0.000000D+00 E= 5.996758D-01 MO Center= 3.5D-01, -2.3D-01, 2.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -36.832433 6 C s 95 35.852559 4 C s 41 -16.832795 2 N s 178 -12.464761 7 C py 232 11.589014 9 C py 231 10.977518 9 C px 68 8.629541 3 O s 177 8.147454 7 C px 311 7.805809 12 O s 233 6.204108 9 C pz Vector 128 Occ=0.000000D+00 E= 6.222574D-01 MO Center= 1.1D+00, -2.8D-01, 1.1D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 12.939601 6 C s 95 -11.340056 4 C s 284 6.428997 11 O s 68 -5.857325 3 O s 232 -5.578004 9 C py 14 5.349390 1 O s 43 4.968523 2 N py 311 -4.833039 12 O s 178 4.736931 7 C py 42 -4.641296 2 N px Vector 129 Occ=0.000000D+00 E= 6.377646D-01 MO Center= 5.2D-01, -2.4D-01, 3.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -12.652966 12 O s 149 -12.150547 6 C s 68 12.058045 3 O s 42 9.798991 2 N px 257 9.559557 10 N s 95 9.334593 4 C s 177 7.947938 7 C px 258 7.590178 10 N px 14 -7.410053 1 O s 123 6.154991 5 C px Vector 130 Occ=0.000000D+00 E= 6.441355D-01 MO Center= 7.2D-01, 8.1D-01, 4.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 15.679125 12 O s 284 -11.956249 11 O s 258 -9.607675 10 N px 260 -8.148863 10 N pz 340 -7.656421 13 C py 97 7.060730 4 C py 41 6.213415 2 N s 259 -5.949603 10 N py 232 5.463518 9 C py 401 -4.319040 17 H s Vector 131 Occ=0.000000D+00 E= 6.483452D-01 MO Center= 5.8D-01, -8.9D-01, 1.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.620311 3 O s 150 9.604881 6 C px 42 7.874265 2 N px 14 -6.992737 1 O s 392 -6.440043 16 H s 43 -6.339006 2 N py 41 -6.117017 2 N s 145 -5.606663 6 C s 118 5.571725 5 C s 172 5.466882 7 C s Vector 132 Occ=0.000000D+00 E= 6.636767D-01 MO Center= 5.6D-01, 2.0D-01, -2.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 6.551987 13 C py 257 5.354058 10 N s 95 5.230700 4 C s 149 -5.028706 6 C s 68 -4.777860 3 O s 150 4.786745 6 C px 42 -4.544612 2 N px 41 4.276801 2 N s 311 -3.853037 12 O s 96 3.248101 4 C px Vector 133 Occ=0.000000D+00 E= 6.752922D-01 MO Center= 5.8D-01, -1.5D-01, 9.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 7.581643 11 O s 340 -7.560868 13 C py 257 -6.155199 10 N s 14 -5.789539 1 O s 149 5.184246 6 C s 97 4.954488 4 C py 43 -4.868713 2 N py 68 4.584434 3 O s 232 4.396534 9 C py 42 4.301664 2 N px Vector 134 Occ=0.000000D+00 E= 6.818927D-01 MO Center= 5.4D-02, 3.9D-01, 4.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 26.398415 4 C s 149 -26.297058 6 C s 311 -13.580203 12 O s 284 13.404899 11 O s 68 -11.407371 3 O s 340 11.369333 13 C py 14 11.052405 1 O s 178 -10.322234 7 C py 42 -9.740764 2 N px 258 9.561234 10 N px Vector 135 Occ=0.000000D+00 E= 6.869240D-01 MO Center= 4.5D-01, -1.0D+00, -2.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 16.049914 1 O s 149 14.241296 6 C s 95 -12.886157 4 C s 68 -12.241288 3 O s 42 -10.520333 2 N px 43 9.554516 2 N py 232 -6.482620 9 C py 178 6.365823 7 C py 123 -6.289646 5 C px 97 -5.939433 4 C py Vector 136 Occ=0.000000D+00 E= 6.961412D-01 MO Center= 2.7D-01, -6.1D-01, -1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -17.488723 6 C s 95 16.573179 4 C s 97 8.205921 4 C py 14 -8.110942 1 O s 41 6.098577 2 N s 232 5.890047 9 C py 421 -5.472582 19 H s 178 -5.200476 7 C py 123 4.848899 5 C px 43 -4.653521 2 N py Vector 137 Occ=0.000000D+00 E= 7.003249D-01 MO Center= 1.1D+00, -5.2D-01, 1.8D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.186793 2 N s 149 -6.220142 6 C s 95 6.121568 4 C s 232 5.658994 9 C py 97 4.974575 4 C py 257 -4.830079 10 N s 311 4.046487 12 O s 98 3.886583 4 C pz 233 3.240331 9 C pz 96 3.195639 4 C px Vector 138 Occ=0.000000D+00 E= 7.107267D-01 MO Center= 4.1D-01, 5.2D-01, 3.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.367325 6 C s 95 -9.242344 4 C s 41 -8.102146 2 N s 257 -5.046517 10 N s 97 -4.876211 4 C py 177 -4.746783 7 C px 336 -3.924515 13 C py 68 3.389188 3 O s 284 3.280017 11 O s 340 -3.126738 13 C py Vector 139 Occ=0.000000D+00 E= 7.205149D-01 MO Center= 4.1D-01, -5.8D-01, 1.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 -6.958063 13 C py 41 6.556983 2 N s 95 -6.215180 4 C s 14 -5.833019 1 O s 43 -4.788868 2 N py 311 4.811401 12 O s 97 4.308701 4 C py 258 -4.278553 10 N px 177 -3.897316 7 C px 149 3.641733 6 C s Vector 140 Occ=0.000000D+00 E= 7.235508D-01 MO Center= 1.0D+00, 3.4D-01, 4.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 231 6.124420 9 C px 118 -5.353001 5 C s 177 -4.097708 7 C px 258 -3.956840 10 N px 145 3.522677 6 C s 150 3.515713 6 C px 120 -3.054057 5 C py 147 -3.038568 6 C py 257 3.022710 10 N s 96 2.972627 4 C px Vector 141 Occ=0.000000D+00 E= 7.470466D-01 MO Center= 1.9D-01, -1.4D-01, 1.9D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.640736 4 C s 149 -18.622306 6 C s 340 9.229219 13 C py 257 -8.918530 10 N s 177 7.825875 7 C px 284 5.660257 11 O s 178 -5.557549 7 C py 232 4.674958 9 C py 41 -4.394284 2 N s 258 4.127693 10 N px Vector 142 Occ=0.000000D+00 E= 7.530732D-01 MO Center= 1.0D+00, -3.6D-01, 1.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.683986 1 O s 95 5.525395 4 C s 149 -4.743117 6 C s 42 -4.306082 2 N px 172 -4.233144 7 C s 124 4.003043 5 C py 43 3.685235 2 N py 91 3.680435 4 C s 68 -3.648131 3 O s 147 3.531059 6 C py Vector 143 Occ=0.000000D+00 E= 7.593919D-01 MO Center= 1.3D-02, -4.8D-02, -2.2D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.844705 4 C s 149 -12.697850 6 C s 340 9.317545 13 C py 68 -5.713975 3 O s 14 4.902551 1 O s 42 -4.737214 2 N px 177 3.970183 7 C px 231 3.820346 9 C px 150 3.209149 6 C px 339 -3.204673 13 C px Vector 144 Occ=0.000000D+00 E= 7.774171D-01 MO Center= 7.4D-02, -9.0D-02, -2.8D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.914643 4 C s 149 -14.543566 6 C s 284 8.189644 11 O s 177 8.050089 7 C px 41 -7.367651 2 N s 311 -6.680757 12 O s 340 6.623258 13 C py 258 6.152715 10 N px 260 5.264471 10 N pz 150 -4.728932 6 C px Vector 145 Occ=0.000000D+00 E= 7.900391D-01 MO Center= -2.8D-01, -2.2D-01, 1.6D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.080388 6 C s 95 -6.043896 4 C s 411 -5.768962 18 H s 97 4.927853 4 C py 233 -4.759570 9 C pz 41 4.600145 2 N s 177 -4.539963 7 C px 340 -4.304290 13 C py 339 -3.860110 13 C px 232 -3.795678 9 C py Vector 146 Occ=0.000000D+00 E= 7.981886D-01 MO Center= -1.0D-01, 1.8D-01, -1.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.713449 10 N s 233 4.345755 9 C pz 260 -4.051689 10 N pz 149 -3.996496 6 C s 259 -3.752520 10 N py 338 -3.359277 13 C s 228 -3.317507 9 C py 284 -3.329290 11 O s 341 -3.240412 13 C pz 172 -2.845492 7 C s Vector 147 Occ=0.000000D+00 E= 8.052996D-01 MO Center= 5.5D-01, -6.5D-01, 1.6D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.155842 10 N s 41 4.576255 2 N s 227 4.427921 9 C px 232 -3.389388 9 C py 411 -2.868508 18 H s 93 2.796885 4 C py 172 -2.809085 7 C s 341 2.671892 13 C pz 421 -2.675399 19 H s 231 2.643099 9 C px Vector 148 Occ=0.000000D+00 E= 8.106973D-01 MO Center= 9.0D-01, -7.8D-01, -4.3D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.165524 2 N s 97 6.635100 4 C py 124 -5.547582 5 C py 340 -4.888684 13 C py 381 -4.096631 15 H s 14 -3.704127 1 O s 150 -3.722433 6 C px 123 3.684638 5 C px 232 3.284068 9 C py 151 3.256347 6 C py Vector 149 Occ=0.000000D+00 E= 8.272512D-01 MO Center= 6.3D-01, -5.3D-01, 1.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.394417 10 N s 124 -5.753604 5 C py 381 -4.761039 15 H s 120 -4.196286 5 C py 365 -3.254385 14 O s 41 3.226590 2 N s 382 -3.150294 15 H s 226 3.122046 9 C s 123 3.010788 5 C px 232 -2.838119 9 C py Vector 150 Occ=0.000000D+00 E= 8.313041D-01 MO Center= -1.3D-01, -7.4D-02, -4.7D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.943932 13 C s 257 3.085986 10 N s 227 2.921699 9 C px 172 -2.234860 7 C s 411 -1.920779 18 H s 150 -1.902860 6 C px 253 1.864595 10 N s 120 -1.764718 5 C py 381 -1.696132 15 H s 173 1.625581 7 C px Vector 151 Occ=0.000000D+00 E= 8.450736D-01 MO Center= 8.9D-01, -4.1D-01, -4.1D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 10.154645 6 C px 95 8.889378 4 C s 149 -6.746350 6 C s 146 5.397386 6 C px 392 -5.345121 16 H s 123 -5.275060 5 C px 42 -5.156869 2 N px 145 -5.005300 6 C s 391 -4.800861 16 H s 93 -4.721223 4 C py Vector 152 Occ=0.000000D+00 E= 8.570350D-01 MO Center= 1.6D+00, 4.9D-01, 5.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 9.593972 6 C px 95 8.122926 4 C s 231 8.008774 9 C px 149 -6.496984 6 C s 145 4.784106 6 C s 392 -4.173844 16 H s 391 -4.046988 16 H s 258 -3.475734 10 N px 96 3.247551 4 C px 177 -3.080683 7 C px Vector 153 Occ=0.000000D+00 E= 8.745664D-01 MO Center= 1.2D+00, 7.3D-01, 7.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.470307 10 N s 95 -4.089950 4 C s 150 -3.590456 6 C px 259 -3.016690 10 N py 124 2.956216 5 C py 97 -2.940804 4 C py 149 2.933348 6 C s 258 2.689643 10 N px 228 -2.569754 9 C py 253 2.510061 10 N s Vector 154 Occ=0.000000D+00 E= 8.854029D-01 MO Center= 6.2D-01, 1.1D-01, 4.4D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.890505 6 C s 41 5.388811 2 N s 227 -4.899597 9 C px 365 -4.379098 14 O s 173 -4.318497 7 C px 68 -3.155279 3 O s 95 3.103746 4 C s 229 -2.951799 9 C pz 336 -2.526977 13 C py 97 2.346071 4 C py Vector 155 Occ=0.000000D+00 E= 9.007487D-01 MO Center= 1.4D+00, -7.3D-01, 2.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.069566 6 C s 147 -5.576187 6 C py 119 -5.539626 5 C px 124 -3.987077 5 C py 92 -3.438102 4 C px 284 -3.217725 11 O s 118 -3.153139 5 C s 336 2.979092 13 C py 258 -2.942036 10 N px 174 -2.882207 7 C py Vector 156 Occ=0.000000D+00 E= 9.072912D-01 MO Center= 9.2D-01, -3.4D-01, 6.4D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 12.224048 6 C s 95 -10.726491 4 C s 227 -8.302918 9 C px 118 7.477038 5 C s 257 -6.862340 10 N s 177 -6.643991 7 C px 173 -6.598620 7 C px 147 5.516695 6 C py 91 -5.166123 4 C s 203 5.022178 8 O s Vector 157 Occ=0.000000D+00 E= 9.280700D-01 MO Center= 7.8D-01, 7.3D-01, 4.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.857750 10 N s 226 -7.614501 9 C s 95 -7.207647 4 C s 232 -6.510720 9 C py 149 4.928396 6 C s 311 -4.417364 12 O s 233 -2.960102 9 C pz 97 -2.864509 4 C py 178 2.669360 7 C py 145 2.339540 6 C s Vector 158 Occ=0.000000D+00 E= 9.352723D-01 MO Center= 1.1D+00, -4.3D-01, 7.9D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -16.826660 6 C s 95 16.056716 4 C s 118 10.960278 5 C s 257 7.690050 10 N s 231 7.393431 9 C px 150 7.293376 6 C px 92 -6.527202 4 C px 172 -6.180118 7 C s 226 -5.378432 9 C s 334 -4.712782 13 C s Vector 159 Occ=0.000000D+00 E= 9.474314D-01 MO Center= -8.1D-02, -3.5D-01, -5.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.597393 4 C s 149 -14.261421 6 C s 41 -10.126237 2 N s 118 7.899987 5 C s 92 -7.480765 4 C px 91 5.889001 4 C s 336 5.283840 13 C py 145 -5.256180 6 C s 43 -4.813199 2 N py 178 -4.768009 7 C py Vector 160 Occ=0.000000D+00 E= 9.678422D-01 MO Center= 9.0D-01, 2.3D-01, 4.6D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.999194 4 C s 149 -7.066895 6 C s 91 6.546911 4 C s 172 6.244934 7 C s 41 -5.720818 2 N s 177 5.333988 7 C px 203 -4.913817 8 O s 228 -3.702815 9 C py 226 -3.550946 9 C s 119 3.029560 5 C px Vector 161 Occ=0.000000D+00 E= 9.740137D-01 MO Center= 3.5D-01, -1.2D+00, -2.7D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 9.819829 2 N s 91 -9.021054 4 C s 93 6.917032 4 C py 119 -4.986770 5 C px 334 -4.423834 13 C s 97 4.129082 4 C py 92 -4.012751 4 C px 118 3.758734 5 C s 258 -3.247001 10 N px 145 3.210890 6 C s Vector 162 Occ=0.000000D+00 E= 9.837722D-01 MO Center= 4.1D-01, 4.7D-02, 1.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 12.386198 9 C s 95 8.376738 4 C s 149 -7.135389 6 C s 172 -5.861819 7 C s 173 5.534213 7 C px 91 5.474597 4 C s 232 4.697105 9 C py 257 -4.389755 10 N s 93 4.275427 4 C py 231 4.045818 9 C px Vector 163 Occ=0.000000D+00 E= 9.913831D-01 MO Center= 1.2D+00, 3.9D-02, 2.8D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 173 10.367338 7 C px 95 -9.053563 4 C s 149 7.574387 6 C s 91 -7.288508 4 C s 147 -7.314995 6 C py 203 -6.910393 8 O s 172 6.064406 7 C s 119 -5.996759 5 C px 93 5.860928 4 C py 145 -5.651082 6 C s Vector 164 Occ=0.000000D+00 E= 1.005819D+00 MO Center= 5.6D-02, 7.5D-01, 2.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.056369 6 C s 228 -7.812590 9 C py 118 -6.673692 5 C s 174 6.471554 7 C py 334 -4.997710 13 C s 95 -4.460304 4 C s 149 4.298732 6 C s 92 3.912874 4 C px 229 -3.434581 9 C pz 203 -3.326142 8 O s Vector 165 Occ=0.000000D+00 E= 1.013288D+00 MO Center= 1.1D-01, -1.9D-01, -2.8D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.472120 13 C s 118 -5.528443 5 C s 92 4.781272 4 C px 257 -4.757007 10 N s 232 4.253097 9 C py 93 -3.534843 4 C py 336 -3.333489 13 C py 340 -3.215110 13 C py 339 -3.089160 13 C px 41 -2.976401 2 N s Vector 166 Occ=0.000000D+00 E= 1.019010D+00 MO Center= -2.2D-01, -9.8D-01, -4.1D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -18.270560 6 C s 95 18.115967 4 C s 41 -5.876341 2 N s 177 5.860703 7 C px 178 -5.189729 7 C py 231 5.084677 9 C px 91 4.971903 4 C s 93 -4.327922 4 C py 118 3.652853 5 C s 123 3.657523 5 C px Vector 167 Occ=0.000000D+00 E= 1.027447D+00 MO Center= -6.7D-01, -8.0D-02, 9.0D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -16.521098 6 C s 95 15.627741 4 C s 231 6.386606 9 C px 232 5.226293 9 C py 178 -4.444891 7 C py 177 4.402353 7 C px 97 3.427910 4 C py 98 3.286532 4 C pz 150 3.093798 6 C px 259 -3.041797 10 N py Vector 168 Occ=0.000000D+00 E= 1.030047D+00 MO Center= 1.0D-01, 9.4D-01, 1.2D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 13.746543 6 C s 95 -11.187940 4 C s 257 -7.922391 10 N s 177 -6.639889 7 C px 174 -5.343789 7 C py 203 5.359095 8 O s 340 -4.769478 13 C py 226 4.599412 9 C s 231 -3.631112 9 C px 233 -3.572540 9 C pz Vector 169 Occ=0.000000D+00 E= 1.054881D+00 MO Center= 1.5D-01, 5.9D-01, 6.6D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.498557 7 C s 203 -7.113102 8 O s 174 5.954525 7 C py 227 -4.368569 9 C px 95 3.944875 4 C s 229 -2.845109 9 C pz 175 2.478198 7 C pz 149 -2.387979 6 C s 228 -2.333548 9 C py 145 2.118035 6 C s Vector 170 Occ=0.000000D+00 E= 1.069776D+00 MO Center= -2.3D-01, -9.9D-01, -1.8D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.071937 2 N s 226 7.270638 9 C s 172 -5.824002 7 C s 95 -5.303138 4 C s 149 5.048806 6 C s 68 -4.243173 3 O s 173 3.337892 7 C px 340 3.264738 13 C py 145 2.869007 6 C s 284 2.789877 11 O s Vector 171 Occ=0.000000D+00 E= 1.090877D+00 MO Center= 2.7D-01, 9.6D-01, 3.9D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.611735 10 N s 226 5.976618 9 C s 95 -4.680300 4 C s 334 -4.112450 13 C s 149 3.816611 6 C s 365 -3.586635 14 O s 311 -3.102379 12 O s 145 2.912890 6 C s 228 -2.830745 9 C py 337 -2.693079 13 C pz Vector 172 Occ=0.000000D+00 E= 1.095843D+00 MO Center= 4.8D-01, -5.0D-01, -3.4D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.843402 4 C s 149 -11.046199 6 C s 91 -8.458823 4 C s 334 7.736580 13 C s 41 -7.399906 2 N s 178 -5.236857 7 C py 231 4.001852 9 C px 93 -3.939429 4 C py 120 3.905449 5 C py 232 3.914760 9 C py Vector 173 Occ=0.000000D+00 E= 1.115125D+00 MO Center= 5.7D-01, 6.8D-01, 3.2D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.406353 6 C s 118 -8.106285 5 C s 174 6.399536 7 C py 257 6.369226 10 N s 91 5.911832 4 C s 173 -5.765757 7 C px 227 -4.353175 9 C px 334 -4.252489 13 C s 284 -4.178110 11 O s 340 -4.020354 13 C py Vector 174 Occ=0.000000D+00 E= 1.127422D+00 MO Center= 4.1D-01, -1.7D-01, 2.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 7.992264 5 C s 95 7.471839 4 C s 149 -7.379528 6 C s 91 -5.818318 4 C s 92 -3.765374 4 C px 119 -3.761322 5 C px 41 -3.393756 2 N s 340 3.206976 13 C py 145 -3.128077 6 C s 177 2.815386 7 C px Vector 175 Occ=0.000000D+00 E= 1.139031D+00 MO Center= 7.9D-01, -2.4D-01, 6.3D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 13.455235 6 C s 172 -12.806053 7 C s 226 10.078424 9 C s 118 -9.126805 5 C s 91 8.948175 4 C s 146 -7.988571 6 C px 95 7.552398 4 C s 174 7.004242 7 C py 149 -6.850200 6 C s 334 -6.719715 13 C s Vector 176 Occ=0.000000D+00 E= 1.156457D+00 MO Center= 2.8D-01, 6.3D-01, 1.2D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.955876 4 C s 149 -14.929439 6 C s 172 -11.312333 7 C s 226 9.574067 9 C s 118 -6.178972 5 C s 91 6.028614 4 C s 178 -6.024845 7 C py 173 5.291029 7 C px 231 5.038409 9 C px 227 4.957764 9 C px Vector 177 Occ=0.000000D+00 E= 1.160837D+00 MO Center= -7.6D-02, -4.8D-02, -5.5D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 9.466571 13 C s 227 7.217191 9 C px 172 -6.342901 7 C s 173 4.259825 7 C px 174 -4.188613 7 C py 118 3.879271 5 C s 229 3.744980 9 C pz 145 -3.601883 6 C s 336 3.060240 13 C py 91 -3.020257 4 C s Vector 178 Occ=0.000000D+00 E= 1.191513D+00 MO Center= -2.8D-01, 3.9D-01, -4.4D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 13.308030 9 C s 172 -10.466439 7 C s 334 -5.281470 13 C s 173 4.818618 7 C px 91 4.697948 4 C s 95 -4.668235 4 C s 227 4.476170 9 C px 335 -4.461183 13 C px 149 3.300987 6 C s 118 -3.152104 5 C s Vector 179 Occ=0.000000D+00 E= 1.203921D+00 MO Center= 8.6D-03, -3.1D-01, -9.4D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 6.138628 6 C s 172 -3.994263 7 C s 311 -3.584478 12 O s 91 3.173573 4 C s 149 -3.037119 6 C s 95 3.011338 4 C s 257 2.923611 10 N s 334 -2.924399 13 C s 226 2.863550 9 C s 336 2.826963 13 C py Vector 180 Occ=0.000000D+00 E= 1.214798D+00 MO Center= -9.9D-02, 7.2D-02, -1.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -11.185861 6 C s 118 11.116524 5 C s 120 4.375413 5 C py 92 -3.990626 4 C px 146 4.004345 6 C px 336 3.600175 13 C py 174 -3.201418 7 C py 41 -3.043323 2 N s 253 2.999682 10 N s 172 2.555081 7 C s Vector 181 Occ=0.000000D+00 E= 1.224176D+00 MO Center= -8.9D-02, -5.5D-01, -8.9D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.152949 4 C s 149 -12.858356 6 C s 118 10.760671 5 C s 91 -9.904163 4 C s 145 -8.101793 6 C s 41 -6.508361 2 N s 120 4.993397 5 C py 231 4.726065 9 C px 178 -4.683085 7 C py 226 4.053293 9 C s Vector 182 Occ=0.000000D+00 E= 1.225726D+00 MO Center= -4.8D-01, -5.9D-01, -9.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -10.390204 6 C s 95 9.963341 4 C s 37 -5.388060 2 N s 145 -5.063840 6 C s 177 4.841224 7 C px 118 4.265225 5 C s 340 3.965589 13 C py 14 3.396271 1 O s 41 -3.134596 2 N s 124 3.098848 5 C py Vector 183 Occ=0.000000D+00 E= 1.235944D+00 MO Center= -2.5D-01, 1.5D-01, 1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.805664 4 C s 172 -5.592763 7 C s 149 -5.547783 6 C s 334 4.643040 13 C s 226 3.291146 9 C s 340 3.223338 13 C py 145 3.016808 6 C s 311 -2.994225 12 O s 118 -2.961171 5 C s 365 -2.388327 14 O s Vector 184 Occ=0.000000D+00 E= 1.242332D+00 MO Center= 4.2D-01, 6.3D-01, 5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.901692 4 C s 311 3.472278 12 O s 334 -3.149452 13 C s 95 2.711296 4 C s 149 -2.680549 6 C s 203 -2.615976 8 O s 14 2.600621 1 O s 93 2.574218 4 C py 227 2.522960 9 C px 118 -2.464918 5 C s Vector 185 Occ=0.000000D+00 E= 1.252681D+00 MO Center= 7.3D-01, 8.9D-01, 4.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -14.846155 6 C s 95 14.368022 4 C s 172 -9.109441 7 C s 178 -8.385148 7 C py 232 7.823300 9 C py 257 -4.536274 10 N s 231 4.399611 9 C px 365 4.198340 14 O s 203 4.132924 8 O s 145 3.633027 6 C s Vector 186 Occ=0.000000D+00 E= 1.255047D+00 MO Center= -4.6D-01, -1.2D+00, -3.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.335646 6 C s 118 -9.075694 5 C s 91 8.596249 4 C s 149 -7.189194 6 C s 95 6.126576 4 C s 334 -5.952566 13 C s 37 -4.177501 2 N s 172 -3.688799 7 C s 146 -3.575143 6 C px 231 3.426187 9 C px Vector 187 Occ=0.000000D+00 E= 1.256117D+00 MO Center= -2.7D-01, -1.0D+00, -3.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -9.854824 5 C s 91 9.351125 4 C s 145 7.615602 6 C s 172 -3.856648 7 C s 340 3.605716 13 C py 146 -3.451756 6 C px 334 -3.377587 13 C s 120 -3.252571 5 C py 92 3.215488 4 C px 95 3.225770 4 C s Vector 188 Occ=0.000000D+00 E= 1.264844D+00 MO Center= -2.4D-01, -4.9D-01, -3.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 5.803665 9 C s 173 5.118212 7 C px 149 -4.597605 6 C s 227 4.498706 9 C px 95 4.025115 4 C s 177 3.864733 7 C px 92 -3.614701 4 C px 203 -3.359858 8 O s 257 3.310000 10 N s 172 -3.034283 7 C s Vector 189 Occ=0.000000D+00 E= 1.277333D+00 MO Center= 4.4D-01, 2.1D-01, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.863429 6 C s 149 -5.980957 6 C s 95 5.559240 4 C s 118 -5.327885 5 C s 119 -5.015698 5 C px 203 -4.371836 8 O s 174 4.319480 7 C py 68 4.281671 3 O s 120 -4.199477 5 C py 146 -4.060193 6 C px Vector 190 Occ=0.000000D+00 E= 1.279845D+00 MO Center= 8.8D-01, 6.1D-01, 4.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -15.363490 6 C s 95 14.409838 4 C s 231 6.580048 9 C px 14 4.816722 1 O s 178 -4.796609 7 C py 233 4.712420 9 C pz 145 -4.185288 6 C s 179 -4.169400 7 C pz 340 4.014428 13 C py 365 3.832147 14 O s Vector 191 Occ=0.000000D+00 E= 1.287151D+00 MO Center= -1.8D-01, 5.5D-02, 1.8D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.958434 4 C s 149 -14.983478 6 C s 145 8.655198 6 C s 340 6.070345 13 C py 178 -5.303322 7 C py 284 5.060987 11 O s 91 -4.889251 4 C s 257 -4.867085 10 N s 68 3.922012 3 O s 120 -3.891544 5 C py Vector 192 Occ=0.000000D+00 E= 1.305916D+00 MO Center= -5.0D-01, 1.3D-01, -1.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -12.995130 6 C s 95 12.615347 4 C s 226 -7.423968 9 C s 172 6.911569 7 C s 173 -5.562158 7 C px 284 -4.980853 11 O s 231 4.755900 9 C px 227 -4.643579 9 C px 340 4.531459 13 C py 93 4.063544 4 C py Vector 193 Occ=0.000000D+00 E= 1.312645D+00 MO Center= -5.3D-01, 1.4D-01, 7.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -10.233813 6 C s 118 9.761651 5 C s 172 9.133105 7 C s 95 7.227985 4 C s 149 -6.219013 6 C s 257 -6.027062 10 N s 146 5.135179 6 C px 120 4.980278 5 C py 91 -4.939358 4 C s 232 4.021700 9 C py Vector 194 Occ=0.000000D+00 E= 1.313558D+00 MO Center= -3.1D-01, -7.6D-01, -3.3D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.615238 4 C s 149 -8.497996 6 C s 226 -7.387036 9 C s 172 6.777081 7 C s 118 6.335552 5 C s 173 -5.584794 7 C px 68 -5.294775 3 O s 227 -5.221974 9 C px 91 -4.736747 4 C s 253 3.819581 10 N s Vector 195 Occ=0.000000D+00 E= 1.327966D+00 MO Center= 8.4D-02, 6.0D-01, -4.6D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 8.016196 11 O s 311 -7.822169 12 O s 334 -7.672395 13 C s 365 6.747404 14 O s 149 -6.544869 6 C s 95 6.131540 4 C s 258 5.151754 10 N px 172 4.883560 7 C s 254 4.087103 10 N px 256 3.938694 10 N pz Vector 196 Occ=0.000000D+00 E= 1.329516D+00 MO Center= -2.0D-01, 9.6D-02, -7.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -17.746120 6 C s 95 17.585800 4 C s 311 7.211402 12 O s 257 -6.280066 10 N s 178 -5.648170 7 C py 232 5.203137 9 C py 227 4.689705 9 C px 177 4.333048 7 C px 340 4.071764 13 C py 97 3.966036 4 C py Vector 197 Occ=0.000000D+00 E= 1.337182D+00 MO Center= -2.9D-01, -3.1D-01, -1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -8.414806 5 C s 14 8.101064 1 O s 68 -7.455064 3 O s 149 7.023950 6 C s 311 -6.983524 12 O s 92 6.357568 4 C px 226 -6.254346 9 C s 42 -6.159238 2 N px 172 5.943767 7 C s 227 -5.743381 9 C px Vector 198 Occ=0.000000D+00 E= 1.347739D+00 MO Center= 1.1D-01, 2.4D-01, 3.2D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.433741 13 C s 172 6.052669 7 C s 228 5.120706 9 C py 118 -4.618136 5 C s 174 -4.543021 7 C py 41 4.356010 2 N s 92 4.146353 4 C px 253 -3.849214 10 N s 145 -3.810309 6 C s 97 3.684404 4 C py Vector 199 Occ=0.000000D+00 E= 1.359936D+00 MO Center= -8.1D-01, -1.5D-01, -2.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.787564 4 C s 149 -13.126148 6 C s 232 6.234805 9 C py 14 6.135119 1 O s 178 -5.674515 7 C py 118 -5.450006 5 C s 257 -5.387301 10 N s 340 4.569526 13 C py 41 -4.415910 2 N s 43 4.255194 2 N py Vector 200 Occ=0.000000D+00 E= 1.365570D+00 MO Center= 3.5D-01, -5.5D-01, -7.6D-03, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 14.887361 7 C s 227 -9.185227 9 C px 226 -6.517149 9 C s 145 -6.427574 6 C s 334 -6.293220 13 C s 173 -5.446373 7 C px 95 -5.356047 4 C s 149 4.736841 6 C s 254 3.697844 10 N px 14 -3.655564 1 O s Vector 201 Occ=0.000000D+00 E= 1.385956D+00 MO Center= 3.8D-01, 1.3D-01, 8.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 11.704983 5 C s 145 -9.278750 6 C s 172 7.881314 7 C s 226 -5.460950 9 C s 92 -5.339069 4 C px 14 -4.412562 1 O s 120 4.369350 5 C py 146 4.122432 6 C px 311 -3.674809 12 O s 68 3.392102 3 O s Vector 202 Occ=0.000000D+00 E= 1.395611D+00 MO Center= -6.6D-01, 5.8D-02, -4.0D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 7.659875 9 C px 172 -6.056454 7 C s 149 -5.861020 6 C s 68 -5.640211 3 O s 41 5.232080 2 N s 95 5.204328 4 C s 340 4.946805 13 C py 42 -4.770317 2 N px 253 4.709327 10 N s 284 -4.507639 11 O s Vector 203 Occ=0.000000D+00 E= 1.398676D+00 MO Center= -8.5D-02, -5.4D-01, -1.6D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 14.453793 6 C s 118 -9.831234 5 C s 37 8.442115 2 N s 172 -7.363930 7 C s 93 6.811797 4 C py 120 -6.658563 5 C py 41 5.856731 2 N s 146 -5.453836 6 C px 334 -5.297716 13 C s 91 4.726288 4 C s Vector 204 Occ=0.000000D+00 E= 1.411441D+00 MO Center= 6.5D-01, -1.3D-01, -6.0D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.864043 4 C s 334 -5.734945 13 C s 145 -4.887780 6 C s 118 4.863333 5 C s 93 4.408447 4 C py 147 4.249533 6 C py 119 3.199152 5 C px 284 3.214682 11 O s 172 -3.127006 7 C s 38 3.054525 2 N px Vector 205 Occ=0.000000D+00 E= 1.417252D+00 MO Center= -1.0D-02, 8.2D-02, 2.8D-03, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 4.515712 10 N s 334 -4.463174 13 C s 340 -4.096150 13 C py 365 4.043847 14 O s 41 -3.709186 2 N s 172 2.891651 7 C s 145 -2.869090 6 C s 68 2.773322 3 O s 311 -2.723563 12 O s 254 2.647274 10 N px Vector 206 Occ=0.000000D+00 E= 1.437036D+00 MO Center= 2.6D-01, -9.3D-02, 6.0D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 11.375648 13 C s 226 -7.859775 9 C s 14 6.042175 1 O s 93 -5.222886 4 C py 68 -4.821953 3 O s 42 -4.634160 2 N px 43 3.667453 2 N py 91 -3.549020 4 C s 173 -3.526261 7 C px 335 3.453649 13 C px Vector 207 Occ=0.000000D+00 E= 1.446263D+00 MO Center= 1.4D-01, 1.2D+00, 4.5D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 -6.907839 9 C py 91 6.512298 4 C s 334 -6.323256 13 C s 14 5.788078 1 O s 311 -5.703070 12 O s 119 5.539975 5 C px 147 5.285683 6 C py 253 5.243242 10 N s 340 5.212342 13 C py 174 4.899498 7 C py Vector 208 Occ=0.000000D+00 E= 1.464558D+00 MO Center= 6.2D-02, -7.4D-01, -3.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 10.193026 5 C s 92 -4.982636 4 C px 226 -4.833163 9 C s 42 3.839127 2 N px 41 -3.373749 2 N s 68 3.283179 3 O s 120 3.287617 5 C py 257 3.168176 10 N s 147 3.013157 6 C py 91 -2.995016 4 C s Vector 209 Occ=0.000000D+00 E= 1.479900D+00 MO Center= 3.3D-01, -4.2D-01, 3.2D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 10.907897 4 C s 172 -8.128274 7 C s 68 7.200858 3 O s 147 6.721801 6 C py 119 5.893094 5 C px 145 5.665214 6 C s 42 5.155264 2 N px 174 4.891651 7 C py 334 -4.598703 13 C s 284 -4.139923 11 O s Vector 210 Occ=0.000000D+00 E= 1.489401D+00 MO Center= 8.6D-01, -1.1D-01, 2.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 13.384359 4 C px 119 13.378998 5 C px 147 11.331555 6 C py 91 10.978177 4 C s 95 10.229400 4 C s 118 -9.109332 5 C s 172 -8.905824 7 C s 149 -8.807791 6 C s 173 -7.657172 7 C px 336 -7.372821 13 C py Vector 211 Occ=0.000000D+00 E= 1.501407D+00 MO Center= 3.6D-01, -4.8D-01, -1.6D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -8.044456 13 C s 145 7.757589 6 C s 149 -6.887857 6 C s 95 6.693265 4 C s 337 -3.993947 13 C pz 227 -3.463040 9 C px 232 3.253639 9 C py 174 3.098600 7 C py 146 -3.017885 6 C px 228 -2.976865 9 C py Vector 212 Occ=0.000000D+00 E= 1.506293D+00 MO Center= 4.3D-01, -7.7D-01, -3.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 19.006376 13 C s 93 -10.571155 4 C py 91 -8.741898 4 C s 95 8.714033 4 C s 149 -8.552336 6 C s 92 6.401963 4 C px 145 -5.902128 6 C s 120 5.545111 5 C py 336 -4.480855 13 C py 172 -4.405521 7 C s Vector 213 Occ=0.000000D+00 E= 1.520589D+00 MO Center= 1.2D-01, -1.5D-01, 1.5D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 15.244911 9 C s 173 10.936961 7 C px 118 -10.086651 5 C s 172 -9.503486 7 C s 227 7.702034 9 C px 95 6.867407 4 C s 147 -5.723165 6 C py 334 5.544785 13 C s 149 -5.163484 6 C s 92 5.113675 4 C px Vector 214 Occ=0.000000D+00 E= 1.525895D+00 MO Center= 5.1D-02, -1.6D-01, -5.6D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.610860 9 C s 41 7.529264 2 N s 334 -6.612189 13 C s 284 6.431471 11 O s 68 -6.135460 3 O s 336 -5.399834 13 C py 91 -5.083332 4 C s 337 -4.737383 13 C pz 257 -4.190774 10 N s 227 -3.959102 9 C px Vector 215 Occ=0.000000D+00 E= 1.542607D+00 MO Center= 2.2D-01, -1.5D-01, -8.3D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.128487 7 C s 118 5.992127 5 C s 91 -5.823469 4 C s 227 -5.531894 9 C px 334 -5.498899 13 C s 149 -4.781682 6 C s 119 -4.643381 5 C px 95 4.587847 4 C s 150 3.279539 6 C px 92 -3.173439 4 C px Vector 216 Occ=0.000000D+00 E= 1.547976D+00 MO Center= 1.1D-01, 1.2D-01, -4.0D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -9.955352 6 C s 95 9.188972 4 C s 145 8.240221 6 C s 91 6.148490 4 C s 172 -5.757047 7 C s 334 -4.965896 13 C s 118 -4.674676 5 C s 231 3.870668 9 C px 146 -3.659752 6 C px 174 3.584237 7 C py Vector 217 Occ=0.000000D+00 E= 1.553432D+00 MO Center= 2.7D-01, -1.3D-01, 1.9D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 12.648091 13 C s 226 -9.968045 9 C s 93 -7.030607 4 C py 95 5.349104 4 C s 147 5.326491 6 C py 149 -5.241486 6 C s 337 5.234203 13 C pz 335 5.016736 13 C px 173 -4.572347 7 C px 119 4.511606 5 C px Vector 218 Occ=0.000000D+00 E= 1.573044D+00 MO Center= 1.7D-02, -2.6D-01, -9.3D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.009523 9 C s 172 -8.436955 7 C s 118 -8.248175 5 C s 173 7.171379 7 C px 227 6.557269 9 C px 149 6.107151 6 C s 95 -6.060267 4 C s 257 4.117498 10 N s 92 3.053804 4 C px 147 -3.033262 6 C py Vector 219 Occ=0.000000D+00 E= 1.593016D+00 MO Center= 9.1D-01, -3.7D-03, 3.2D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.965578 4 C s 118 -7.846463 5 C s 150 -5.082081 6 C px 172 -4.924271 7 C s 227 4.893500 9 C px 119 4.654851 5 C px 95 -4.198285 4 C s 336 4.047420 13 C py 334 3.905464 13 C s 68 3.680302 3 O s Vector 220 Occ=0.000000D+00 E= 1.608467D+00 MO Center= -3.3D-01, 9.7D-01, -1.5D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.920007 13 C s 145 -7.178152 6 C s 91 -5.623114 4 C s 284 -5.621437 11 O s 227 5.582474 9 C px 173 4.707686 7 C px 257 4.486412 10 N s 118 4.361751 5 C s 149 -3.728485 6 C s 174 -3.697234 7 C py Vector 221 Occ=0.000000D+00 E= 1.615841D+00 MO Center= 8.8D-01, 5.6D-01, 4.6D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 11.918298 4 C s 172 -7.982622 7 C s 227 7.167577 9 C px 336 6.845115 13 C py 95 5.279783 4 C s 41 -4.758638 2 N s 149 -4.661635 6 C s 118 -4.122472 5 C s 401 -4.033286 17 H s 37 -3.158792 2 N s Vector 222 Occ=0.000000D+00 E= 1.631644D+00 MO Center= 1.4D-01, -2.8D-01, 6.2D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -7.774696 9 C s 172 7.538047 7 C s 334 7.014520 13 C s 118 4.090020 5 C s 411 -3.874064 18 H s 149 3.611119 6 C s 146 3.450162 6 C px 145 -3.158309 6 C s 391 -2.778047 16 H s 173 -2.728213 7 C px Vector 223 Occ=0.000000D+00 E= 1.649498D+00 MO Center= 2.3D-01, -2.1D-01, -1.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.790704 6 C s 284 4.295287 11 O s 68 4.013391 3 O s 334 -3.661154 13 C s 258 3.571243 10 N px 150 -3.439597 6 C px 257 -3.273468 10 N s 42 3.197638 2 N px 177 3.108750 7 C px 172 -3.016507 7 C s Vector 224 Occ=0.000000D+00 E= 1.680029D+00 MO Center= 2.2D-01, -5.3D-01, -2.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.748805 6 C s 95 -5.293214 4 C s 91 -4.031472 4 C s 365 -3.566815 14 O s 177 -3.327755 7 C px 226 2.754645 9 C s 336 -2.673631 13 C py 150 2.660260 6 C px 391 -2.567124 16 H s 334 2.281819 13 C s Vector 225 Occ=0.000000D+00 E= 1.702485D+00 MO Center= -1.8D-02, 1.6D-01, -1.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.586514 4 C s 361 -3.112686 14 O s 226 2.866921 9 C s 334 -2.273104 13 C s 149 -2.007207 6 C s 232 1.709778 9 C py 124 -1.666829 5 C py 255 1.674481 10 N py 95 1.562423 4 C s 340 -1.470680 13 C py Vector 226 Occ=0.000000D+00 E= 1.714036D+00 MO Center= -1.6D-01, -1.1D+00, -2.7D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.873402 7 C s 226 -4.767918 9 C s 68 -3.371585 3 O s 381 2.761281 15 H s 124 2.725502 5 C py 123 -2.553402 5 C px 118 -2.401085 5 C s 42 -2.272218 2 N px 340 2.163752 13 C py 14 2.115720 1 O s Vector 227 Occ=0.000000D+00 E= 1.729681D+00 MO Center= 4.9D-01, 1.3D+00, 6.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 10.555245 10 N s 91 8.102026 4 C s 172 -6.800431 7 C s 336 5.208918 13 C py 232 -4.953034 9 C py 253 4.921666 10 N s 311 -4.244333 12 O s 334 -4.073490 13 C s 145 3.867713 6 C s 228 -3.683069 9 C py Vector 228 Occ=0.000000D+00 E= 1.740199D+00 MO Center= -5.9D-01, 6.3D-02, -1.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.246337 6 C s 95 -5.159912 4 C s 411 -4.456523 18 H s 91 3.758350 4 C s 145 3.524922 6 C s 335 -3.537692 13 C px 410 -3.450600 18 H s 150 -3.040364 6 C px 231 -2.923486 9 C px 233 -2.795735 9 C pz Vector 229 Occ=0.000000D+00 E= 1.754622D+00 MO Center= 1.5D-01, -3.6D-01, 1.5D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 4.158257 10 N s 68 4.005555 3 O s 149 -3.856369 6 C s 226 -3.816616 9 C s 95 3.122383 4 C s 120 3.111988 5 C py 311 -3.002179 12 O s 41 -2.943109 2 N s 124 2.914085 5 C py 253 2.889501 10 N s Vector 230 Occ=0.000000D+00 E= 1.783827D+00 MO Center= -3.1D-01, 2.7D-01, 4.8D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.724717 4 C s 149 -4.597715 6 C s 257 -3.972509 10 N s 118 3.666378 5 C s 37 -3.376746 2 N s 232 2.452820 9 C py 92 -2.184136 4 C px 311 2.179591 12 O s 178 -1.961377 7 C py 421 -1.901263 19 H s Vector 231 Occ=0.000000D+00 E= 1.795413D+00 MO Center= -2.0D-01, -1.0D+00, -3.1D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.441019 2 N s 93 4.938199 4 C py 334 -4.798299 13 C s 284 4.640642 11 O s 41 3.597795 2 N s 257 -3.370152 10 N s 92 3.073430 4 C px 97 2.744275 4 C py 14 -2.708737 1 O s 335 -2.507567 13 C px Vector 232 Occ=0.000000D+00 E= 1.809134D+00 MO Center= -1.3D-02, 5.0D-01, 3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.243961 13 C s 91 -8.926446 4 C s 257 -8.782202 10 N s 226 -8.711851 9 C s 95 7.819941 4 C s 41 -7.448988 2 N s 311 7.388877 12 O s 149 -6.403612 6 C s 118 5.648155 5 C s 14 5.128772 1 O s Vector 233 Occ=0.000000D+00 E= 1.815998D+00 MO Center= -1.6D-01, -2.4D-01, -1.1D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 11.062644 9 C s 172 -9.140377 7 C s 41 5.352229 2 N s 91 -4.577768 4 C s 257 -4.205035 10 N s 95 -3.573131 4 C s 173 3.488974 7 C px 227 3.495468 9 C px 149 3.450415 6 C s 228 2.936412 9 C py Vector 234 Occ=0.000000D+00 E= 1.830765D+00 MO Center= -7.0D-01, -1.7D+00, -4.6D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 15.837547 2 N s 226 -9.533326 9 C s 14 -7.318751 1 O s 68 -6.021162 3 O s 95 -5.792693 4 C s 97 5.585419 4 C py 334 5.517992 13 C s 149 4.928431 6 C s 145 -4.387552 6 C s 340 -4.228933 13 C py Vector 235 Occ=0.000000D+00 E= 1.839540D+00 MO Center= -2.8D-01, 1.3D+00, 4.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 12.076518 4 C s 257 -12.041577 10 N s 118 -7.648034 5 C s 284 7.626013 11 O s 253 6.891149 10 N s 334 -6.770174 13 C s 41 -5.864996 2 N s 232 5.613436 9 C py 145 5.138680 6 C s 174 5.132613 7 C py Vector 236 Occ=0.000000D+00 E= 1.854368D+00 MO Center= 8.4D-01, -1.8D-01, 1.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 18.146157 5 C s 145 -15.582582 6 C s 91 -13.808649 4 C s 172 10.694472 7 C s 37 4.166720 2 N s 226 -3.405354 9 C s 95 -3.310023 4 C s 92 -3.192689 4 C px 199 -3.181870 8 O s 119 -2.960905 5 C px Vector 237 Occ=0.000000D+00 E= 1.864287D+00 MO Center= -3.8D-01, 2.1D-01, 1.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -8.738777 10 N s 91 8.093577 4 C s 226 6.900271 9 C s 118 -6.741194 5 C s 14 -5.115306 1 O s 227 -5.099148 9 C px 253 -4.391581 10 N s 232 3.825180 9 C py 255 3.716817 10 N py 145 3.514327 6 C s Vector 238 Occ=0.000000D+00 E= 1.880534D+00 MO Center= -4.1D-02, 6.8D-01, 3.0D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 7.312524 12 O s 284 -5.487834 11 O s 227 -4.703772 9 C px 41 4.673061 2 N s 258 -4.218032 10 N px 173 -4.187670 7 C px 336 -3.908592 13 C py 93 -3.578903 4 C py 257 -3.552565 10 N s 260 -3.302400 10 N pz Vector 239 Occ=0.000000D+00 E= 1.886517D+00 MO Center= -7.2D-02, 1.7D-01, -1.4D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.157778 4 C s 149 -4.637476 6 C s 93 3.662357 4 C py 145 3.667491 6 C s 91 -3.511415 4 C s 172 -3.388982 7 C s 92 -3.216882 4 C px 226 3.231445 9 C s 311 -3.078475 12 O s 336 2.988223 13 C py Vector 240 Occ=0.000000D+00 E= 1.923496D+00 MO Center= -4.8D-01, -1.3D+00, -4.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.015961 1 O s 68 -7.789635 3 O s 42 -5.845117 2 N px 145 -4.419418 6 C s 43 4.357103 2 N py 228 2.977032 9 C py 311 2.866673 12 O s 253 -2.846985 10 N s 64 2.587857 3 O s 284 -2.574344 11 O s Vector 241 Occ=0.000000D+00 E= 1.939945D+00 MO Center= -2.5D-01, -7.2D-01, -9.2D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 12.063065 6 C s 118 -9.157455 5 C s 68 -8.304052 3 O s 14 6.860040 1 O s 334 -6.542089 13 C s 257 6.310074 10 N s 91 6.230078 4 C s 42 -6.164984 2 N px 95 5.698878 4 C s 149 -5.531375 6 C s Vector 242 Occ=0.000000D+00 E= 1.956179D+00 MO Center= 1.5D-01, 1.2D-01, 2.2D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 19.139474 6 C s 118 -16.960278 5 C s 334 -9.493439 13 C s 311 9.061514 12 O s 172 -8.974861 7 C s 93 7.928351 4 C py 41 7.599236 2 N s 284 -7.225724 11 O s 120 -6.846379 5 C py 91 6.439000 4 C s Vector 243 Occ=0.000000D+00 E= 1.973622D+00 MO Center= -3.7D-01, 3.8D-01, 9.6D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.638735 5 C s 172 9.595933 7 C s 145 -9.363661 6 C s 226 -7.222405 9 C s 254 4.508009 10 N px 92 -4.148268 4 C px 284 -4.119799 11 O s 253 3.981170 10 N s 146 3.759333 6 C px 93 -3.535385 4 C py Vector 244 Occ=0.000000D+00 E= 1.995674D+00 MO Center= 4.6D-01, 7.5D-01, 4.5D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.913358 5 C s 149 3.169429 6 C s 255 3.116793 10 N py 227 -3.072155 9 C px 91 -3.046259 4 C s 37 2.860230 2 N s 95 -2.400035 4 C s 380 -2.130165 15 H s 177 -2.067377 7 C px 228 1.994225 9 C py Vector 245 Occ=0.000000D+00 E= 1.997625D+00 MO Center= 7.5D-01, 5.2D-01, 3.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.073652 5 C s 334 -5.304946 13 C s 226 5.181771 9 C s 257 -5.034455 10 N s 336 4.168915 13 C py 93 3.926443 4 C py 145 -3.299941 6 C s 92 -3.279197 4 C px 14 2.871917 1 O s 172 -2.806311 7 C s Vector 246 Occ=0.000000D+00 E= 2.012816D+00 MO Center= -4.9D-01, -3.2D-01, -4.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.658596 13 C s 118 -5.320246 5 C s 228 5.333406 9 C py 226 -5.260237 9 C s 229 3.952281 9 C pz 336 3.609377 13 C py 38 -3.443280 2 N px 365 2.852931 14 O s 14 -2.739957 1 O s 254 -2.679889 10 N px Vector 247 Occ=0.000000D+00 E= 2.029729D+00 MO Center= -1.9D-01, -4.8D-01, -2.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 8.126918 5 C s 334 5.488995 13 C s 226 -4.054990 9 C s 227 3.524896 9 C px 41 3.463164 2 N s 145 -3.173387 6 C s 92 -3.135041 4 C px 14 -3.075844 1 O s 91 -2.902420 4 C s 172 -2.795476 7 C s Vector 248 Occ=0.000000D+00 E= 2.059054D+00 MO Center= -2.8D-01, 1.4D+00, 4.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 -9.156774 9 C px 172 9.028176 7 C s 37 4.754275 2 N s 255 4.685621 10 N py 173 -4.508654 7 C px 334 -4.513131 13 C s 256 3.940114 10 N pz 307 -3.709636 12 O s 253 -3.360583 10 N s 92 3.207858 4 C px Vector 249 Occ=0.000000D+00 E= 2.080957D+00 MO Center= -4.2D-01, -3.9D-01, -6.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.605260 6 C s 226 6.963341 9 C s 172 -6.302162 7 C s 91 -4.909197 4 C s 228 -4.799445 9 C py 92 -4.033942 4 C px 174 3.899525 7 C py 334 -3.820469 13 C s 336 -3.375233 13 C py 10 -3.232409 1 O s Vector 250 Occ=0.000000D+00 E= 2.092956D+00 MO Center= -1.9D-01, -8.3D-01, -2.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 12.757481 7 C s 145 -10.231270 6 C s 226 -8.871121 9 C s 336 8.186001 13 C py 93 8.046125 4 C py 92 -7.263568 4 C px 174 -6.533161 7 C py 118 6.483427 5 C s 38 5.889594 2 N px 228 5.353831 9 C py Vector 251 Occ=0.000000D+00 E= 2.116186D+00 MO Center= -1.3D-01, 9.6D-01, 3.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 4.820317 13 C py 226 -4.254658 9 C s 334 -4.162363 13 C s 91 3.648858 4 C s 253 3.446762 10 N s 257 -3.311439 10 N s 93 3.279217 4 C py 254 3.169004 10 N px 307 -2.833121 12 O s 335 -2.502453 13 C px Vector 252 Occ=0.000000D+00 E= 2.144662D+00 MO Center= 3.2D-01, -3.0D-02, -6.2D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.270767 13 C s 95 4.857300 4 C s 149 -4.579008 6 C s 118 -2.868435 5 C s 93 -2.847972 4 C py 226 -2.847395 9 C s 92 2.056158 4 C px 232 2.008740 9 C py 380 1.915050 15 H s 38 -1.834960 2 N px Vector 253 Occ=0.000000D+00 E= 2.162713D+00 MO Center= 1.2D-01, -1.1D+00, -1.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.877879 7 C s 145 -8.072530 6 C s 37 -7.690676 2 N s 118 7.034538 5 C s 227 -5.122407 9 C px 95 -4.160665 4 C s 146 3.836730 6 C px 120 3.785998 5 C py 149 3.664029 6 C s 226 -3.602319 9 C s Vector 254 Occ=0.000000D+00 E= 2.172749D+00 MO Center= 9.0D-02, 7.3D-01, 2.7D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.770643 7 C s 334 -5.130111 13 C s 227 -4.919046 9 C px 91 4.254449 4 C s 226 -3.628331 9 C s 37 -3.601852 2 N s 173 -3.345347 7 C px 149 3.109520 6 C s 95 -2.990996 4 C s 253 2.199072 10 N s Vector 255 Occ=0.000000D+00 E= 2.184692D+00 MO Center= 1.3D-01, -1.1D+00, -5.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 9.015984 4 C px 118 -7.527920 5 C s 39 4.889307 2 N py 37 4.825886 2 N s 119 4.789775 5 C px 336 -4.063207 13 C py 334 4.017369 13 C s 172 -2.744890 7 C s 93 -2.512673 4 C py 95 2.371081 4 C s Vector 256 Occ=0.000000D+00 E= 2.197289D+00 MO Center= -1.0D-02, 1.5D+00, 4.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.164188 9 C s 253 -8.983344 10 N s 334 -8.095587 13 C s 227 -5.099700 9 C px 145 4.395359 6 C s 174 3.215828 7 C py 280 3.230814 11 O s 118 -2.796778 5 C s 229 -2.785801 9 C pz 149 -2.677236 6 C s Vector 257 Occ=0.000000D+00 E= 2.253560D+00 MO Center= -4.7D-01, -5.4D-01, -5.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.577101 4 C s 37 -4.903899 2 N s 336 4.879764 13 C py 172 -3.528317 7 C s 149 3.388858 6 C s 95 -3.264104 4 C s 380 -3.090474 15 H s 390 2.403631 16 H s 131 -2.325623 5 C d -2 227 2.202421 9 C px Vector 258 Occ=0.000000D+00 E= 2.270584D+00 MO Center= -8.3D-01, -1.9D+00, -6.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 4.025142 9 C s 91 -2.627290 4 C s 253 -2.257173 10 N s 149 1.954002 6 C s 334 -1.927943 13 C s 95 -1.734372 4 C s 336 -1.639369 13 C py 118 1.462646 5 C s 37 1.286986 2 N s 280 1.033062 11 O s Vector 259 Occ=0.000000D+00 E= 2.311337D+00 MO Center= -3.8D-02, 5.0D-01, 2.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.010657 4 C s 149 -4.830306 6 C s 95 4.553475 4 C s 334 -4.020203 13 C s 336 3.933401 13 C py 172 -3.810119 7 C s 253 3.786484 10 N s 228 -3.594872 9 C py 145 3.505813 6 C s 174 3.049471 7 C py Vector 260 Occ=0.000000D+00 E= 2.342622D+00 MO Center= -4.7D-01, 1.0D+00, -2.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 1.771441 13 C py 227 -1.651273 9 C px 172 1.612523 7 C s 363 -1.608962 14 O py 365 1.502828 14 O s 118 1.445822 5 C s 340 -1.447084 13 C py 145 -1.422942 6 C s 258 -1.331299 10 N px 226 -1.286955 9 C s Vector 261 Occ=0.000000D+00 E= 2.379310D+00 MO Center= -3.4D-01, 1.1D-01, -4.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.295650 7 C s 145 -4.789776 6 C s 149 4.230582 6 C s 95 -3.598142 4 C s 228 3.591228 9 C py 253 -3.477049 10 N s 334 3.374587 13 C s 227 -3.248588 9 C px 118 2.685897 5 C s 174 -2.304463 7 C py Vector 262 Occ=0.000000D+00 E= 2.413851D+00 MO Center= -9.0D-01, -2.2D-01, -2.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.355893 13 C s 361 -2.699383 14 O s 227 -2.106219 9 C px 337 -1.940534 13 C pz 172 1.929595 7 C s 91 -1.887682 4 C s 118 1.832021 5 C s 173 -1.748372 7 C px 226 -1.686656 9 C s 149 1.655792 6 C s Vector 263 Occ=0.000000D+00 E= 2.445885D+00 MO Center= 7.7D-01, 5.8D-01, 2.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.845923 13 C s 199 9.234994 8 O s 226 -7.473877 9 C s 91 -6.335666 4 C s 400 -6.210296 17 H s 118 5.205048 5 C s 390 -4.468897 16 H s 228 3.846609 9 C py 380 3.504373 15 H s 162 3.273770 6 C d 2 Vector 264 Occ=0.000000D+00 E= 2.486884D+00 MO Center= -3.6D-01, 5.2D-01, 1.6D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.934656 6 C s 172 2.515427 7 C s 95 -2.477202 4 C s 178 1.613760 7 C py 400 -1.553472 17 H s 232 -1.476174 9 C py 226 -1.422701 9 C s 203 -1.241005 8 O s 231 -1.100164 9 C px 200 1.051784 8 O px Vector 265 Occ=0.000000D+00 E= 2.516786D+00 MO Center= -1.6D-01, 2.3D-01, -7.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 361 7.291325 14 O s 172 -5.280290 7 C s 149 -4.964164 6 C s 199 4.741165 8 O s 420 -4.330637 19 H s 337 4.222804 13 C pz 95 4.031707 4 C s 178 -2.792629 7 C py 364 2.781392 14 O pz 174 -2.744786 7 C py Vector 266 Occ=0.000000D+00 E= 2.546480D+00 MO Center= 1.3D+00, 1.3D+00, 7.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.860458 7 C s 199 -5.717580 8 O s 203 -5.038831 8 O s 95 -4.427731 4 C s 149 4.007212 6 C s 178 3.484308 7 C py 361 3.297201 14 O s 174 3.277194 7 C py 173 3.030809 7 C px 201 2.880448 8 O py Vector 267 Occ=0.000000D+00 E= 2.559101D+00 MO Center= -3.3D-01, 4.7D-01, -8.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.624581 4 C s 149 -7.662050 6 C s 226 6.571850 9 C s 336 -6.152366 13 C py 420 5.754059 19 H s 172 -5.415338 7 C s 199 4.080454 8 O s 92 3.955421 4 C px 253 -3.910847 10 N s 231 3.716923 9 C px Vector 268 Occ=0.000000D+00 E= 2.591957D+00 MO Center= 5.1D-01, 8.2D-01, 1.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.796906 7 C s 91 -6.953513 4 C s 334 5.930029 13 C s 226 -5.563002 9 C s 199 -4.266550 8 O s 400 4.222925 17 H s 420 3.457023 19 H s 361 -2.880191 14 O s 390 -2.596736 16 H s 149 -2.583320 6 C s Vector 269 Occ=0.000000D+00 E= 2.632056D+00 MO Center= 1.6D+00, 1.1D+00, 7.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.670195 7 C s 95 -3.881199 4 C s 390 -3.595673 16 H s 149 3.499378 6 C s 189 3.257608 7 C d 2 162 3.071975 6 C d 2 226 -3.009170 9 C s 200 -2.914097 8 O px 380 2.547061 15 H s 147 -2.371673 6 C py Vector 270 Occ=0.000000D+00 E= 2.701799D+00 MO Center= -5.9D-01, -1.2D+00, -3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.471251 2 N s 10 -5.275366 1 O s 91 -5.178618 4 C s 334 4.901904 13 C s 118 4.635866 5 C s 253 4.289445 10 N s 280 -3.328228 11 O s 12 -3.068821 1 O py 39 -2.698476 2 N py 119 -2.289529 5 C px Vector 271 Occ=0.000000D+00 E= 2.718283D+00 MO Center= -2.0D-01, 8.8D-01, 6.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 -5.886018 12 O s 253 5.600003 10 N s 10 3.206004 1 O s 173 -2.904541 7 C px 255 2.811450 10 N py 257 -2.721709 10 N s 309 2.525639 12 O py 38 -2.490450 2 N px 227 -2.410729 9 C px 310 2.363879 12 O pz Vector 272 Occ=0.000000D+00 E= 2.723054D+00 MO Center= -1.5D+00, -5.6D-01, -3.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 7.629291 2 N s 149 6.232183 6 C s 95 -5.758527 4 C s 64 -5.693736 3 O s 253 -5.625138 10 N s 280 4.947889 11 O s 336 -4.456465 13 C py 65 -3.649360 3 O px 340 -3.203565 13 C py 91 -3.070494 4 C s Vector 273 Occ=0.000000D+00 E= 2.747052D+00 MO Center= -9.9D-01, 9.9D-01, 2.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.678300 4 C s 149 -9.005548 6 C s 172 -5.941162 7 C s 280 -5.905566 11 O s 254 -5.311978 10 N px 307 4.981590 12 O s 334 4.876229 13 C s 118 -4.801723 5 C s 227 4.531927 9 C px 256 -4.054918 10 N pz Vector 274 Occ=0.000000D+00 E= 2.782235D+00 MO Center= -3.2D-01, -1.1D+00, -2.2D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.511604 4 C s 149 -7.476414 6 C s 38 -5.460370 2 N px 10 4.724465 1 O s 64 -4.487962 3 O s 39 4.384749 2 N py 14 3.545503 1 O s 92 3.407693 4 C px 231 3.142287 9 C px 178 -2.943214 7 C py Vector 275 Occ=0.000000D+00 E= 2.822487D+00 MO Center= 1.8D-01, 2.9D-01, 2.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.149892 13 C s 95 -6.520316 4 C s 149 5.716694 6 C s 92 4.515460 4 C px 226 -4.443468 9 C s 39 3.363734 2 N py 91 -3.370214 4 C s 93 -3.371885 4 C py 38 -3.215770 2 N px 10 3.182077 1 O s Vector 276 Occ=0.000000D+00 E= 2.850161D+00 MO Center= -4.9D-02, -6.6D-02, 1.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.811638 10 N s 41 4.778143 2 N s 149 -4.522945 6 C s 334 3.697580 13 C s 95 2.762227 4 C s 226 -2.615761 9 C s 91 -2.244809 4 C s 390 -2.113977 16 H s 14 -2.066223 1 O s 239 -1.883169 9 C d -2 Vector 277 Occ=0.000000D+00 E= 2.866548D+00 MO Center= -6.0D-01, -4.5D-01, -6.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.555139 2 N s 257 -6.274316 10 N s 95 3.838115 4 C s 68 -3.813383 3 O s 91 -3.797632 4 C s 149 -3.523258 6 C s 336 -3.324246 13 C py 284 2.837163 11 O s 340 2.512225 13 C py 97 2.446086 4 C py Vector 278 Occ=0.000000D+00 E= 2.928947D+00 MO Center= 1.6D+00, -3.2D-01, 4.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 -3.479149 2 N s 14 3.211550 1 O s 380 -3.223757 15 H s 257 -2.514296 10 N s 334 -2.508193 13 C s 390 -2.170886 16 H s 91 2.084479 4 C s 145 2.094219 6 C s 172 -1.877413 7 C s 146 1.745399 6 C px Vector 279 Occ=0.000000D+00 E= 2.933124D+00 MO Center= 9.2D-01, -4.8D-01, 3.4D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.541101 10 N s 334 -2.682089 13 C s 95 -2.339985 4 C s 41 2.320219 2 N s 284 -2.001530 11 O s 361 1.728239 14 O s 68 -1.553596 3 O s 149 1.438564 6 C s 335 -1.428776 13 C px 243 -1.255076 9 C d 2 Vector 280 Occ=0.000000D+00 E= 3.007669D+00 MO Center= 9.5D-01, 3.9D-01, 3.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.844337 6 C s 95 4.474064 4 C s 226 -4.170700 9 C s 257 2.972926 10 N s 172 2.360481 7 C s 231 2.221822 9 C px 340 2.163708 13 C py 253 2.004715 10 N s 334 1.804564 13 C s 91 -1.728535 4 C s Vector 281 Occ=0.000000D+00 E= 3.011667D+00 MO Center= 7.8D-01, 2.8D-02, -1.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.293039 4 C s 149 -4.938617 6 C s 340 3.945401 13 C py 334 3.149449 13 C s 226 -2.916648 9 C s 41 -2.658499 2 N s 14 2.546954 1 O s 173 -2.383078 7 C px 92 2.045325 4 C px 119 2.048761 5 C px Vector 282 Occ=0.000000D+00 E= 3.032907D+00 MO Center= 9.1D-01, -1.2D-01, 1.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.087740 7 C s 226 -4.263870 9 C s 334 -3.972549 13 C s 118 3.885404 5 C s 227 -2.609296 9 C px 173 -2.439128 7 C px 92 -2.398467 4 C px 146 2.410037 6 C px 257 2.251857 10 N s 95 -1.957209 4 C s Vector 283 Occ=0.000000D+00 E= 3.040708D+00 MO Center= 3.3D-01, 1.8D-01, -2.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.981931 13 C s 91 -5.033967 4 C s 145 -4.999620 6 C s 93 -4.194504 4 C py 120 3.016047 5 C py 227 2.429638 9 C px 172 -2.398569 7 C s 118 2.218967 5 C s 336 -2.112059 13 C py 174 -1.969994 7 C py Vector 284 Occ=0.000000D+00 E= 3.124419D+00 MO Center= 1.4D-01, -2.4D-02, 4.8D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.813882 6 C s 95 2.784494 4 C s 227 1.609504 9 C px 361 1.457367 14 O s 256 -1.167343 10 N pz 254 -1.155986 10 N px 231 1.079936 9 C px 336 1.055672 13 C py 90 -1.042622 4 C pz 284 -1.036428 11 O s Vector 285 Occ=0.000000D+00 E= 3.196895D+00 MO Center= 1.0D+00, -4.2D-01, 1.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.411687 7 C s 334 -3.311333 13 C s 146 2.757295 6 C px 199 -2.559533 8 O s 119 -2.455646 5 C px 340 2.365351 13 C py 91 -2.274758 4 C s 232 -2.037663 9 C py 253 1.996958 10 N s 42 -1.780386 2 N px Vector 286 Occ=0.000000D+00 E= 3.212452D+00 MO Center= 1.3D+00, -6.2D-01, 1.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.791175 6 C s 91 4.549687 4 C s 120 -4.342594 5 C py 118 -4.167884 5 C s 146 -3.905077 6 C px 257 2.548250 10 N s 336 2.369916 13 C py 93 2.296609 4 C py 172 -2.112250 7 C s 104 1.828053 4 C d -2 Vector 287 Occ=0.000000D+00 E= 3.242053D+00 MO Center= 9.9D-01, -2.1D-01, 2.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.775509 4 C s 334 -1.983169 13 C s 118 -1.771702 5 C s 257 1.665540 10 N s 145 1.512322 6 C s 93 1.339709 4 C py 361 1.338527 14 O s 120 -1.330048 5 C py 337 1.257176 13 C pz 336 1.218525 13 C py Vector 288 Occ=0.000000D+00 E= 3.293726D+00 MO Center= 3.1D-01, 1.2D-01, 3.5D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.180273 13 C s 226 -4.915553 9 C s 172 3.676758 7 C s 410 -2.838996 18 H s 228 2.765947 9 C py 149 2.586239 6 C s 336 2.383187 13 C py 95 -2.317104 4 C s 174 -1.962444 7 C py 146 1.946455 6 C px Vector 289 Occ=0.000000D+00 E= 3.355319D+00 MO Center= 5.3D-01, -3.4D-01, 9.9D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.036789 13 C s 410 -2.864309 18 H s 145 -2.500958 6 C s 335 -2.343628 13 C px 172 2.205245 7 C s 226 -2.178749 9 C s 37 -1.238327 2 N s 380 1.238580 15 H s 118 1.043505 5 C s 174 -0.991437 7 C py Vector 290 Occ=0.000000D+00 E= 3.385645D+00 MO Center= 1.1D+00, -4.7D-01, 1.8D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 3.020945 5 C s 410 -2.382823 18 H s 91 -1.970624 4 C s 335 -1.789875 13 C px 146 1.773654 6 C px 226 -1.661985 9 C s 145 -1.640134 6 C s 172 1.511807 7 C s 173 -1.401793 7 C px 120 1.269415 5 C py Vector 291 Occ=0.000000D+00 E= 3.398159D+00 MO Center= 3.7D-01, -4.3D-01, 3.8D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.196564 13 C s 336 4.731276 13 C py 145 -4.323219 6 C s 410 -3.705582 18 H s 174 -3.527668 7 C py 226 -3.535711 9 C s 228 3.406229 9 C py 227 3.178879 9 C px 229 2.841827 9 C pz 118 2.600039 5 C s Vector 292 Occ=0.000000D+00 E= 3.429460D+00 MO Center= 6.3D-01, -8.7D-02, 1.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.099204 4 C s 226 -2.784118 9 C s 37 -2.517884 2 N s 253 2.244190 10 N s 185 -1.103361 7 C d -2 97 -1.095708 4 C py 340 1.053218 13 C py 332 1.005807 13 C py 131 -0.989492 5 C d -2 89 -0.977007 4 C py Vector 293 Occ=0.000000D+00 E= 3.437928D+00 MO Center= 7.8D-01, -3.1D-01, 1.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 5.064446 13 C s 149 -3.612052 6 C s 95 3.490437 4 C s 226 -3.143118 9 C s 145 -3.014413 6 C s 93 -2.186783 4 C py 91 -2.071917 4 C s 232 1.899444 9 C py 178 -1.678956 7 C py 162 1.470569 6 C d 2 Vector 294 Occ=0.000000D+00 E= 3.459575D+00 MO Center= 8.8D-01, -2.4D-01, 1.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -4.401920 5 C s 91 4.095559 4 C s 92 2.615617 4 C px 119 2.123224 5 C px 390 1.692933 16 H s 95 1.639143 4 C s 172 -1.509179 7 C s 146 -1.489474 6 C px 149 -1.265913 6 C s 185 1.111222 7 C d -2 Vector 295 Occ=0.000000D+00 E= 3.486578D+00 MO Center= 1.2D+00, -8.4D-01, 8.7D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -4.205018 9 C s 118 3.917693 5 C s 145 3.590492 6 C s 93 3.123613 4 C py 334 -2.905912 13 C s 173 -2.814216 7 C px 336 2.642993 13 C py 92 -2.073811 4 C px 380 -2.078662 15 H s 150 1.710101 6 C px Vector 296 Occ=0.000000D+00 E= 3.501603D+00 MO Center= 7.3D-01, -4.2D-01, 1.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.020996 5 C s 92 -2.933126 4 C px 93 2.698395 4 C py 336 2.635772 13 C py 41 1.796493 2 N s 37 -1.682312 2 N s 39 -1.654504 2 N py 410 -1.652456 18 H s 150 -1.566358 6 C px 119 -1.522725 5 C px Vector 297 Occ=0.000000D+00 E= 3.521447D+00 MO Center= 5.1D-01, -3.7D-02, 1.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -3.580043 4 C s 149 3.298763 6 C s 91 3.257389 4 C s 227 -2.959719 9 C px 173 -2.697023 7 C px 334 -2.624862 13 C s 337 -2.045312 13 C pz 253 -2.016510 10 N s 172 1.818700 7 C s 231 -1.737666 9 C px Vector 298 Occ=0.000000D+00 E= 3.546472D+00 MO Center= 5.1D-01, -3.0D-01, 3.5D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 337 2.406132 13 C pz 118 2.245092 5 C s 334 1.892595 13 C s 199 1.869625 8 O s 145 -1.847545 6 C s 162 1.807404 6 C d 2 131 1.665679 5 C d -2 226 -1.627764 9 C s 91 -1.611240 4 C s 104 1.619288 4 C d -2 Vector 299 Occ=0.000000D+00 E= 3.563185D+00 MO Center= 6.2D-01, -1.2D-01, 1.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.135444 4 C s 118 -5.147771 5 C s 172 -3.906411 7 C s 334 3.393710 13 C s 119 2.789274 5 C px 146 -2.273004 6 C px 95 -2.209061 4 C s 92 2.154750 4 C px 149 2.024987 6 C s 410 -1.825020 18 H s Vector 300 Occ=0.000000D+00 E= 3.593338D+00 MO Center= 9.6D-01, -1.1D-01, 2.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.363870 6 C s 172 -3.668402 7 C s 199 3.034502 8 O s 173 -2.533739 7 C px 226 -2.348668 9 C s 253 2.141279 10 N s 41 1.728888 2 N s 124 -1.707732 5 C py 410 1.713188 18 H s 390 -1.652643 16 H s Vector 301 Occ=0.000000D+00 E= 3.613363D+00 MO Center= 1.0D+00, -1.0D-01, 2.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.512739 6 C s 95 4.412220 4 C s 228 -2.950090 9 C py 41 -2.741718 2 N s 174 2.686211 7 C py 172 -2.461285 7 C s 257 2.322926 10 N s 203 -1.712064 8 O s 334 -1.715675 13 C s 177 1.692357 7 C px Vector 302 Occ=0.000000D+00 E= 3.646783D+00 MO Center= 9.1D-01, -3.6D-02, 2.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.169584 6 C s 149 -4.033320 6 C s 95 3.833881 4 C s 172 -2.985848 7 C s 146 -2.710063 6 C px 174 1.823927 7 C py 178 -1.604741 7 C py 123 1.478874 5 C px 227 -1.478249 9 C px 177 1.454166 7 C px Vector 303 Occ=0.000000D+00 E= 3.684418D+00 MO Center= 8.6D-01, -4.1D-01, 8.7D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.536490 4 C s 95 -2.122906 4 C s 118 -2.034515 5 C s 149 1.998264 6 C s 336 1.607569 13 C py 227 1.345947 9 C px 335 -1.334715 13 C px 172 -1.268940 7 C s 410 -1.186445 18 H s 37 -1.098476 2 N s Vector 304 Occ=0.000000D+00 E= 3.691043D+00 MO Center= 3.2D-01, -9.1D-02, -6.2D-03, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.099017 6 C s 95 3.834115 4 C s 227 3.513130 9 C px 91 -3.465261 4 C s 253 3.083200 10 N s 37 2.434543 2 N s 226 -2.273991 9 C s 337 2.228036 13 C pz 365 2.157971 14 O s 172 -2.091726 7 C s Vector 305 Occ=0.000000D+00 E= 3.693813D+00 MO Center= 1.2D+00, -1.4D-01, 2.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 2.908233 4 C px 226 2.871166 9 C s 145 -2.466747 6 C s 336 -2.434263 13 C py 149 2.227386 6 C s 91 1.919878 4 C s 95 -1.813477 4 C s 120 1.708868 5 C py 228 -1.655979 9 C py 93 -1.643245 4 C py Vector 306 Occ=0.000000D+00 E= 3.720267D+00 MO Center= 8.4D-01, -3.7D-01, 1.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -8.014560 6 C s 118 7.306634 5 C s 226 3.962165 9 C s 149 2.964002 6 C s 120 2.784950 5 C py 95 -2.475162 4 C s 146 2.406087 6 C px 91 -2.081568 4 C s 410 -1.637829 18 H s 177 -1.592477 7 C px Vector 307 Occ=0.000000D+00 E= 3.755653D+00 MO Center= 6.3D-01, -4.5D-01, 1.4D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -5.063616 5 C s 95 -5.001261 4 C s 91 4.787678 4 C s 149 4.384573 6 C s 334 -2.323241 13 C s 172 2.165174 7 C s 340 -2.155489 13 C py 41 2.092420 2 N s 226 2.014979 9 C s 231 -1.782959 9 C px Vector 308 Occ=0.000000D+00 E= 3.761400D+00 MO Center= 6.9D-01, -1.9D-01, 1.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 6.053870 6 C s 118 -4.209956 5 C s 172 -2.861813 7 C s 41 2.148369 2 N s 146 -2.092847 6 C px 120 -2.011915 5 C py 257 1.593917 10 N s 174 1.507548 7 C py 337 -1.106437 13 C pz 177 1.047145 7 C px Vector 309 Occ=0.000000D+00 E= 3.767151D+00 MO Center= 3.1D-02, 5.0D-02, -1.4D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 4.040883 13 C py 93 3.526772 4 C py 91 2.917239 4 C s 227 2.811537 9 C px 172 -2.781075 7 C s 92 -2.409151 4 C px 229 2.121320 9 C pz 228 1.866775 9 C py 174 -1.835034 7 C py 120 -1.724336 5 C py Vector 310 Occ=0.000000D+00 E= 3.786898D+00 MO Center= 2.9D-01, -2.2D-01, -1.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.766779 13 C s 226 -5.192338 9 C s 337 3.950738 13 C pz 149 -3.619427 6 C s 410 -3.613002 18 H s 95 3.267468 4 C s 361 2.713902 14 O s 91 -2.210658 4 C s 333 1.939014 13 C pz 231 1.554648 9 C px Vector 311 Occ=0.000000D+00 E= 3.808320D+00 MO Center= 5.2D-01, -6.5D-03, 1.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.608436 5 C s 172 -6.536539 7 C s 92 -5.663005 4 C px 336 4.984110 13 C py 227 3.871976 9 C px 119 -2.899417 5 C px 145 2.189378 6 C s 93 1.964252 4 C py 229 1.895908 9 C pz 226 -1.885626 9 C s Vector 312 Occ=0.000000D+00 E= 3.830684D+00 MO Center= 6.7D-01, -6.5D-01, -3.9D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.278303 4 C s 172 2.733070 7 C s 118 -2.260574 5 C s 334 -1.774886 13 C s 174 -1.723887 7 C py 149 -1.582045 6 C s 147 -1.530685 6 C py 226 -1.536023 9 C s 120 -1.410215 5 C py 410 1.406115 18 H s Vector 313 Occ=0.000000D+00 E= 3.833898D+00 MO Center= 2.9D-01, -1.6D-01, 4.8D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.872447 4 C s 334 -2.970456 13 C s 336 2.790712 13 C py 227 2.436704 9 C px 172 -2.200866 7 C s 93 2.160812 4 C py 410 1.598445 18 H s 41 -1.496646 2 N s 118 -1.443852 5 C s 173 1.136454 7 C px Vector 314 Occ=0.000000D+00 E= 3.855948D+00 MO Center= 7.3D-01, -4.3D-01, 6.2D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -6.849603 9 C s 91 6.705563 4 C s 172 4.193401 7 C s 119 3.224169 5 C px 41 -2.656521 2 N s 227 -2.653544 9 C px 145 -2.429174 6 C s 173 -2.430063 7 C px 92 2.020622 4 C px 147 2.009112 6 C py Vector 315 Occ=0.000000D+00 E= 3.868693D+00 MO Center= 5.6D-01, 4.2D-01, 2.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.108025 7 C s 226 -7.082104 9 C s 145 -6.245658 6 C s 334 5.763503 13 C s 118 4.605354 5 C s 174 -3.806728 7 C py 228 2.991087 9 C py 146 2.410288 6 C px 410 -2.417165 18 H s 92 -2.376156 4 C px Vector 316 Occ=0.000000D+00 E= 3.918938D+00 MO Center= 1.3D+00, 2.1D-01, 3.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.381289 4 C s 172 2.369425 7 C s 334 -2.112072 13 C s 226 -1.677105 9 C s 227 -1.465625 9 C px 118 -1.313433 5 C s 173 -1.234100 7 C px 149 1.160217 6 C s 95 -1.039191 4 C s 120 -0.974346 5 C py Vector 317 Occ=0.000000D+00 E= 3.931081D+00 MO Center= 8.3D-01, -6.3D-03, 1.9D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -6.116046 9 C s 145 -6.080413 6 C s 334 6.037861 13 C s 172 5.823488 7 C s 118 5.653143 5 C s 91 -3.457200 4 C s 174 -3.189846 7 C py 228 2.867856 9 C py 146 2.776679 6 C px 390 -2.737164 16 H s Vector 318 Occ=0.000000D+00 E= 3.964951D+00 MO Center= 8.6D-01, 6.5D-01, 4.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.096739 13 C s 95 3.382276 4 C s 149 -2.943895 6 C s 91 -2.019384 4 C s 172 -1.952888 7 C s 173 1.681502 7 C px 231 1.634855 9 C px 118 1.561878 5 C s 199 -1.558129 8 O s 150 1.385502 6 C px Vector 319 Occ=0.000000D+00 E= 3.981777D+00 MO Center= 2.3D-01, -4.9D-01, -5.3D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.217638 6 C s 95 3.177520 4 C s 334 2.343668 13 C s 172 2.238674 7 C s 145 -1.771086 6 C s 335 1.760195 13 C px 91 -1.749259 4 C s 108 1.500328 4 C d 2 226 -1.249629 9 C s 231 1.187429 9 C px Vector 320 Occ=0.000000D+00 E= 4.012518D+00 MO Center= -2.9D-01, -7.6D-01, -3.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.646979 6 C s 95 2.544805 4 C s 227 2.105256 9 C px 91 1.961987 4 C s 334 1.787225 13 C s 336 1.784090 13 C py 173 1.766575 7 C px 253 1.381231 10 N s 226 -1.326986 9 C s 203 -1.246383 8 O s Vector 321 Occ=0.000000D+00 E= 4.013876D+00 MO Center= 9.3D-02, 6.5D-01, 3.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -3.979115 9 C s 95 3.875515 4 C s 149 -3.849296 6 C s 172 3.662419 7 C s 118 2.827425 5 C s 119 -2.134512 5 C px 145 -2.080398 6 C s 41 -1.914625 2 N s 91 -1.920365 4 C s 232 1.897904 9 C py Vector 322 Occ=0.000000D+00 E= 4.035728D+00 MO Center= 2.2D-01, -2.5D-01, -2.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.105890 4 C s 149 -4.103991 6 C s 226 3.743865 9 C s 334 -3.386633 13 C s 162 3.090353 6 C d 2 232 2.887731 9 C py 380 2.368956 15 H s 91 2.327081 4 C s 135 2.265986 5 C d 2 145 2.151826 6 C s Vector 323 Occ=0.000000D+00 E= 4.082646D+00 MO Center= -6.3D-01, 3.2D-01, -9.7D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.694848 13 C s 227 2.787361 9 C px 91 2.338811 4 C s 226 -2.102058 9 C s 253 1.895956 10 N s 229 1.797842 9 C pz 149 1.524486 6 C s 336 1.469284 13 C py 172 -1.458691 7 C s 95 -1.416493 4 C s Vector 324 Occ=0.000000D+00 E= 4.087026D+00 MO Center= 6.8D-01, 2.0D-01, 2.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -3.291473 13 C s 118 3.132968 5 C s 173 -2.796287 7 C px 227 -2.779562 9 C px 147 2.614322 6 C py 95 -2.586940 4 C s 149 2.594118 6 C s 203 2.112163 8 O s 239 1.956445 9 C d -2 340 -1.760181 13 C py Vector 325 Occ=0.000000D+00 E= 4.102533D+00 MO Center= 1.6D+00, -3.9D-01, 2.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 2.560702 6 C s 226 2.108476 9 C s 118 -1.839875 5 C s 172 -1.764776 7 C s 173 1.375827 7 C px 147 -1.163649 6 C py 390 -1.163312 16 H s 380 -1.072192 15 H s 149 -1.026392 6 C s 257 0.968598 10 N s Vector 326 Occ=0.000000D+00 E= 4.112148D+00 MO Center= 1.5D+00, -4.4D-01, 1.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 2.670249 7 C s 145 -2.407003 6 C s 41 1.658586 2 N s 118 1.648102 5 C s 92 -1.605922 4 C px 334 -1.590479 13 C s 380 1.564944 15 H s 93 1.255684 4 C py 226 -1.123811 9 C s 116 1.109031 5 C py Vector 327 Occ=0.000000D+00 E= 4.126374D+00 MO Center= 2.8D-01, 2.1D-01, -8.4D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.895986 6 C s 95 -5.355899 4 C s 334 3.705858 13 C s 227 1.907815 9 C px 340 -1.913473 13 C py 178 1.785801 7 C py 231 -1.749782 9 C px 390 1.656707 16 H s 93 -1.635522 4 C py 177 -1.629565 7 C px Vector 328 Occ=0.000000D+00 E= 4.155556D+00 MO Center= 1.6D+00, -1.5D+00, 4.2D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.329526 6 C s 95 -2.106742 4 C s 334 1.229466 13 C s 177 -1.104825 7 C px 253 -1.110285 10 N s 227 -1.009041 9 C px 93 -0.891632 4 C py 385 -0.877517 15 H pz 97 -0.862097 4 C py 173 -0.844864 7 C px Vector 329 Occ=0.000000D+00 E= 4.168238D+00 MO Center= 8.0D-01, -5.0D-01, 8.8D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.326654 6 C s 95 -2.317370 4 C s 257 -2.245813 10 N s 173 -1.819821 7 C px 227 -1.775724 9 C px 253 -1.716272 10 N s 118 -1.647492 5 C s 226 1.625787 9 C s 177 -1.585491 7 C px 91 1.559718 4 C s Vector 330 Occ=0.000000D+00 E= 4.203759D+00 MO Center= 1.2D+00, 4.5D-01, 4.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 -3.820155 7 C s 91 3.603090 4 C s 226 2.969037 9 C s 334 -2.771122 13 C s 95 -2.701026 4 C s 228 -2.589734 9 C py 257 2.523828 10 N s 37 -2.443343 2 N s 149 2.324788 6 C s 118 -1.898592 5 C s Vector 331 Occ=0.000000D+00 E= 4.242962D+00 MO Center= -2.9D-01, 2.5D-01, -4.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.920516 4 C s 118 -3.163879 5 C s 334 -3.063047 13 C s 149 2.626048 6 C s 95 -2.425543 4 C s 253 2.352438 10 N s 228 -1.911377 9 C py 37 -1.688069 2 N s 172 1.637981 7 C s 145 1.628765 6 C s Vector 332 Occ=0.000000D+00 E= 4.278202D+00 MO Center= 3.9D-01, -1.3D-01, 9.2D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.034247 6 C s 91 2.357559 4 C s 334 -2.214822 13 C s 335 -1.992455 13 C px 41 -1.795705 2 N s 172 -1.598684 7 C s 337 -1.518540 13 C pz 93 1.480730 4 C py 37 1.322051 2 N s 174 1.326343 7 C py Vector 333 Occ=0.000000D+00 E= 4.299667D+00 MO Center= 4.8D-01, 3.9D-01, -8.5D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.017092 7 C s 226 -6.326891 9 C s 91 -3.013307 4 C s 380 2.405889 15 H s 334 2.328599 13 C s 41 2.265254 2 N s 335 2.263633 13 C px 145 -2.068636 6 C s 199 -1.933150 8 O s 95 -1.738689 4 C s Vector 334 Occ=0.000000D+00 E= 4.354714D+00 MO Center= 1.2D+00, 7.0D-01, 4.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.376822 6 C s 95 4.199612 4 C s 145 -3.233892 6 C s 150 2.069483 6 C px 178 -2.025184 7 C py 401 -1.953997 17 H s 203 1.885559 8 O s 118 1.831113 5 C s 231 1.795228 9 C px 162 -1.723257 6 C d 2 Vector 335 Occ=0.000000D+00 E= 4.364989D+00 MO Center= 2.1D-01, -5.6D-01, -1.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.384076 6 C s 118 -6.636565 5 C s 172 -5.780544 7 C s 334 -5.570026 13 C s 226 5.189878 9 C s 91 4.404234 4 C s 174 2.862229 7 C py 146 -2.607210 6 C px 228 -2.558591 9 C py 120 -2.484355 5 C py Vector 336 Occ=0.000000D+00 E= 4.392361D+00 MO Center= 6.1D-01, 3.1D-01, 2.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.444815 6 C s 95 4.556135 4 C s 149 -4.196351 6 C s 118 -3.595046 5 C s 390 -3.023373 16 H s 162 2.777156 6 C d 2 91 2.242969 4 C s 185 -2.058416 7 C d -2 120 -1.953384 5 C py 93 1.894280 4 C py Vector 337 Occ=0.000000D+00 E= 4.418505D+00 MO Center= -7.3D-01, 6.7D-01, -9.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.606212 6 C s 95 5.406980 4 C s 118 -4.655064 5 C s 226 4.529157 9 C s 91 2.820781 4 C s 173 2.488668 7 C px 172 -2.374379 7 C s 334 -2.179794 13 C s 177 1.959300 7 C px 421 -1.891675 19 H s Vector 338 Occ=0.000000D+00 E= 4.428417D+00 MO Center= 8.4D-01, -7.2D-01, -1.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.256503 7 C s 118 4.423010 5 C s 119 -3.726516 5 C px 92 -3.273448 4 C px 145 -3.091925 6 C s 147 -2.838820 6 C py 91 -2.642513 4 C s 336 2.215825 13 C py 226 -2.039337 9 C s 93 1.719363 4 C py Vector 339 Occ=0.000000D+00 E= 4.452310D+00 MO Center= 9.5D-01, -1.3D-01, -8.9D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.316780 4 C s 173 -5.185549 7 C px 226 -4.696703 9 C s 147 4.650966 6 C py 119 3.671170 5 C px 145 3.228123 6 C s 174 2.984594 7 C py 227 -2.871383 9 C px 118 -2.270403 5 C s 92 2.176632 4 C px Vector 340 Occ=0.000000D+00 E= 4.500630D+00 MO Center= -8.9D-01, -1.0D-01, 2.5D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 7.662485 13 C py 91 6.743187 4 C s 93 4.792475 4 C py 95 -3.981827 4 C s 227 3.633581 9 C px 149 3.346935 6 C s 335 -3.219766 13 C px 120 -2.319018 5 C py 172 -2.255215 7 C s 41 2.142444 2 N s Vector 341 Occ=0.000000D+00 E= 4.537748D+00 MO Center= 9.5D-01, 2.4D-01, 3.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.693633 5 C s 145 -4.648086 6 C s 173 -4.475063 7 C px 147 4.069345 6 C py 226 -4.067741 9 C s 172 3.674817 7 C s 227 -3.587039 9 C px 119 2.748248 5 C px 120 2.674284 5 C py 174 2.355317 7 C py Vector 342 Occ=0.000000D+00 E= 4.624961D+00 MO Center= -5.5D-02, -2.2D-01, 1.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 2.954521 4 C px 336 -2.478725 13 C py 119 2.379915 5 C px 173 -2.388197 7 C px 177 -1.815013 7 C px 227 -1.776385 9 C px 258 -1.776608 10 N px 93 -1.718430 4 C py 147 1.579035 6 C py 311 1.575318 12 O s Vector 343 Occ=0.000000D+00 E= 4.657619D+00 MO Center= -1.6D-01, 5.4D-02, 1.7D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.519646 13 C s 145 -2.660087 6 C s 119 2.359298 5 C px 95 -2.228641 4 C s 284 2.181161 11 O s 149 2.152896 6 C s 185 -1.977295 7 C d -2 14 -1.896745 1 O s 227 1.792916 9 C px 93 -1.754169 4 C py Vector 344 Occ=0.000000D+00 E= 4.697771D+00 MO Center= -3.9D-02, -3.5D-01, -3.2D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.433585 6 C s 149 -2.039344 6 C s 95 2.027488 4 C s 336 1.909174 13 C py 231 1.883744 9 C px 390 -1.871152 16 H s 14 1.544675 1 O s 42 -1.540666 2 N px 150 1.402809 6 C px 334 -1.402710 13 C s Vector 345 Occ=0.000000D+00 E= 4.762017D+00 MO Center= 7.3D-01, -8.5D-01, 1.1D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.803730 5 C s 95 5.050166 4 C s 149 -5.007030 6 C s 145 -4.270481 6 C s 91 -4.208225 4 C s 380 -3.728601 15 H s 131 -2.517827 5 C d -2 174 -2.252509 7 C py 178 -2.081491 7 C py 162 -1.945495 6 C d 2 Vector 346 Occ=0.000000D+00 E= 4.898852D+00 MO Center= 3.3D-01, 7.0D-01, 4.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 6.066155 9 C s 253 -4.017745 10 N s 145 -3.050323 6 C s 150 -2.210495 6 C px 91 2.183503 4 C s 334 -2.127640 13 C s 390 2.087404 16 H s 257 -1.976053 10 N s 149 1.834511 6 C s 95 -1.724039 4 C s Vector 347 Occ=0.000000D+00 E= 4.901351D+00 MO Center= -5.3D-01, -9.5D-01, -2.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.883529 4 C s 37 -3.701940 2 N s 95 -3.436984 4 C s 149 3.098524 6 C s 226 -2.738225 9 C s 253 2.622069 10 N s 334 -1.551695 13 C s 89 -1.500356 4 C py 39 -1.427624 2 N py 231 -1.251004 9 C px Vector 348 Occ=0.000000D+00 E= 5.029706D+00 MO Center= -4.6D-01, 7.1D-01, 2.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.123552 9 C s 334 -2.260261 13 C s 91 1.781466 4 C s 145 1.448925 6 C s 253 -1.389769 10 N s 149 1.083049 6 C s 337 -1.013060 13 C pz 118 -0.986453 5 C s 120 -0.970169 5 C py 124 -0.898796 5 C py Vector 349 Occ=0.000000D+00 E= 5.038966D+00 MO Center= -6.5D-01, -1.5D+00, -4.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.715194 4 C s 149 -1.653013 6 C s 226 -1.035615 9 C s 172 0.873535 7 C s 48 0.854775 2 N d 1 53 -0.824381 2 N d 1 37 -0.748927 2 N s 91 0.638915 4 C s 178 -0.596729 7 C py 231 0.580569 9 C px Vector 350 Occ=0.000000D+00 E= 5.052989D+00 MO Center= 6.6D-01, -3.5D-01, 2.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.092852 6 C s 334 -3.923554 13 C s 174 2.125248 7 C py 91 2.106923 4 C s 149 1.787721 6 C s 228 -1.648979 9 C py 226 1.537752 9 C s 172 -1.360893 7 C s 257 1.335764 10 N s 150 1.307286 6 C px Vector 351 Occ=0.000000D+00 E= 5.068451D+00 MO Center= -6.7D-01, -2.3D-01, -3.6D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.007542 9 C s 95 1.955753 4 C s 172 -1.927629 7 C s 149 -1.901421 6 C s 253 -0.831575 10 N s 334 0.809282 13 C s 227 0.798636 9 C px 37 0.744738 2 N s 91 -0.724282 4 C s 92 0.720750 4 C px Vector 352 Occ=0.000000D+00 E= 5.073440D+00 MO Center= -3.9D-01, 3.1D-02, 9.4D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.665265 7 C s 226 -1.217812 9 C s 145 -1.029524 6 C s 410 0.998759 18 H s 227 -0.864013 9 C px 334 -0.855464 13 C s 411 0.730514 18 H s 124 0.697167 5 C py 232 0.662480 9 C py 173 -0.620348 7 C px Vector 353 Occ=0.000000D+00 E= 5.189874D+00 MO Center= 1.2D+00, 1.6D+00, 9.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.539639 4 C s 149 -2.327424 6 C s 340 1.150275 13 C py 198 1.110983 8 O pz 179 -1.095157 7 C pz 311 -0.918603 12 O s 194 -0.889981 8 O pz 233 0.886806 9 C pz 177 0.860353 7 C px 202 -0.843490 8 O pz Vector 354 Occ=0.000000D+00 E= 5.206284D+00 MO Center= 5.2D-01, -1.3D+00, -1.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.164501 5 C s 226 -1.614171 9 C s 14 1.497850 1 O s 145 -1.405071 6 C s 336 1.321875 13 C py 124 -1.314609 5 C py 334 -1.144051 13 C s 332 1.114706 13 C py 68 -1.079503 3 O s 91 1.061502 4 C s Vector 355 Occ=0.000000D+00 E= 5.219867D+00 MO Center= -8.2D-02, -3.2D-01, 2.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.481893 6 C s 95 2.357526 4 C s 231 1.208200 9 C px 233 1.108020 9 C pz 9 0.936042 1 O pz 179 -0.873479 7 C pz 5 -0.762836 1 O pz 178 -0.743465 7 C py 336 -0.662048 13 C py 306 -0.643338 12 O pz Vector 356 Occ=0.000000D+00 E= 5.223634D+00 MO Center= 1.3D-01, -3.1D-01, 1.3D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.521584 4 C s 149 -1.387045 6 C s 311 -1.341935 12 O s 336 1.179352 13 C py 341 1.075779 13 C pz 259 1.042326 10 N py 226 -1.033486 9 C s 143 -0.994092 6 C py 92 -0.952525 4 C px 91 0.934912 4 C s Vector 357 Occ=0.000000D+00 E= 5.228864D+00 MO Center= -3.4D-01, 1.4D-01, 2.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.778223 4 C s 149 -2.729705 6 C s 226 -1.383035 9 C s 336 1.098408 13 C py 91 1.047038 4 C s 178 -0.970884 7 C py 92 -0.953034 4 C px 37 -0.864844 2 N s 9 -0.830398 1 O pz 253 0.805120 10 N s Vector 358 Occ=0.000000D+00 E= 5.239353D+00 MO Center= -8.9D-01, -1.1D+00, -3.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.879550 4 C s 149 -2.748430 6 C s 68 1.664235 3 O s 42 1.409042 2 N px 226 -1.404058 9 C s 91 1.392122 4 C s 336 1.247651 13 C py 232 1.169230 9 C py 177 1.106082 7 C px 124 1.056404 5 C py Vector 359 Occ=0.000000D+00 E= 5.247607D+00 MO Center= -1.5D+00, -9.0D-01, -4.5D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.250402 4 C s 149 -4.256710 6 C s 178 -1.772829 7 C py 68 1.544268 3 O s 232 1.456169 9 C py 118 -1.360353 5 C s 177 1.315680 7 C px 41 -1.290464 2 N s 231 1.295039 9 C px 284 1.282142 11 O s Vector 360 Occ=0.000000D+00 E= 5.262487D+00 MO Center= -1.2D+00, 1.1D+00, 1.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.166543 3 O s 42 1.779427 2 N px 14 -1.299050 1 O s 336 1.038902 13 C py 258 0.967042 10 N px 311 -0.923091 12 O s 41 -0.910405 2 N s 279 0.891292 11 O pz 123 0.869996 5 C px 96 -0.830157 4 C px Vector 361 Occ=0.000000D+00 E= 5.268029D+00 MO Center= -1.6D-01, 1.8D+00, 8.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 2.913769 12 O s 259 -1.871230 10 N py 149 -1.849851 6 C s 260 -1.766454 10 N pz 226 -1.719168 9 C s 95 1.701014 4 C s 253 1.648347 10 N s 284 -1.538156 11 O s 91 1.298591 4 C s 227 1.298704 9 C px Vector 362 Occ=0.000000D+00 E= 5.284433D+00 MO Center= 3.4D-01, -2.1D+00, -3.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.274478 6 C s 95 4.921041 4 C s 14 -3.473975 1 O s 43 -3.019307 2 N py 68 2.361732 3 O s 123 2.004260 5 C px 177 1.835846 7 C px 232 1.832251 9 C py 42 1.816804 2 N px 97 1.800440 4 C py Vector 363 Occ=0.000000D+00 E= 5.317196D+00 MO Center= -7.7D-01, -1.4D+00, -5.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.524691 6 C s 95 -3.153721 4 C s 41 -2.983254 2 N s 68 1.893432 3 O s 37 1.641450 2 N s 104 -1.600775 4 C d -2 380 -1.550887 15 H s 177 -1.375898 7 C px 226 1.370251 9 C s 42 1.272374 2 N px Vector 364 Occ=0.000000D+00 E= 5.337460D+00 MO Center= -4.5D-01, 7.2D-01, 2.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 2.565143 11 O s 258 1.874895 10 N px 257 -1.857420 10 N s 118 1.729668 5 C s 226 -1.634565 9 C s 91 -1.426287 4 C s 340 1.301997 13 C py 93 -1.290146 4 C py 336 -1.245045 13 C py 145 -1.222836 6 C s Vector 365 Occ=0.000000D+00 E= 5.343427D+00 MO Center= -6.7D-01, 7.0D-01, 1.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.787072 4 C s 284 4.182089 11 O s 149 -3.898193 6 C s 257 -3.435996 10 N s 340 3.334167 13 C py 258 2.917536 10 N px 91 2.341052 4 C s 226 2.109760 9 C s 177 2.099058 7 C px 172 -2.078658 7 C s Vector 366 Occ=0.000000D+00 E= 5.390084D+00 MO Center= 1.2D-01, -3.4D-01, 4.8D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 2.001267 10 N s 143 1.946408 6 C py 115 1.796574 5 C px 149 -1.612057 6 C s 169 -1.594759 7 C px 41 -1.585440 2 N s 223 -1.580751 9 C px 88 1.570247 4 C px 95 1.462595 4 C s 173 -1.235928 7 C px Vector 367 Occ=0.000000D+00 E= 5.411325D+00 MO Center= -8.6D-01, 2.2D-01, -1.4D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -2.741969 3 O s 41 2.579169 2 N s 336 -2.121088 13 C py 340 2.129156 13 C py 42 -2.071697 2 N px 91 -1.532623 4 C s 339 1.444135 13 C px 358 -1.260547 14 O px 93 -1.219992 4 C py 412 1.164529 18 H s Vector 368 Occ=0.000000D+00 E= 5.651986D+00 MO Center= -6.1D-01, 5.9D-01, 2.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.040994 13 C s 95 2.884566 4 C s 257 -2.435207 10 N s 41 -2.359415 2 N s 149 -2.370017 6 C s 228 1.983339 9 C py 232 1.731490 9 C py 93 -1.700330 4 C py 255 1.587754 10 N py 50 -1.353070 2 N d -2 Vector 369 Occ=0.000000D+00 E= 5.674465D+00 MO Center= -7.7D-01, 5.4D-01, -1.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.420534 10 N s 149 -1.893295 6 C s 311 -1.899851 12 O s 172 -1.767259 7 C s 231 1.701821 9 C px 173 1.526396 7 C px 95 1.478665 4 C s 227 1.479713 9 C px 54 -1.318427 2 N d 2 266 -1.316616 10 N d -2 Vector 370 Occ=0.000000D+00 E= 5.691142D+00 MO Center= -5.9D-01, -4.1D-01, -1.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.175401 2 N s 93 2.091823 4 C py 39 1.863963 2 N py 172 1.739747 7 C s 255 1.511620 10 N py 50 1.501613 2 N d -2 97 1.475719 4 C py 95 1.405646 4 C s 149 -1.391824 6 C s 257 -1.345221 10 N s Vector 371 Occ=0.000000D+00 E= 5.725898D+00 MO Center= -8.5D-01, 1.3D-01, -1.1D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.713971 9 C s 118 -1.860781 5 C s 334 -1.609470 13 C s 257 -1.582169 10 N s 41 1.533081 2 N s 91 1.529694 4 C s 361 -1.486064 14 O s 341 1.426385 13 C pz 365 1.389448 14 O s 360 -1.370200 14 O pz Vector 372 Occ=0.000000D+00 E= 5.749486D+00 MO Center= -4.6D-01, -9.1D-01, -1.9D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.322984 13 C s 54 2.176579 2 N d 2 108 1.818304 4 C d 2 14 -1.776172 1 O s 311 -1.752866 12 O s 257 1.671462 10 N s 104 1.526353 4 C d -2 226 1.397924 9 C s 68 1.315386 3 O s 335 1.287088 13 C px Vector 373 Occ=0.000000D+00 E= 5.837988D+00 MO Center= 1.6D+00, 1.4D+00, 9.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.167560 4 C s 149 -3.875052 6 C s 199 -3.725109 8 O s 257 -3.041153 10 N s 232 2.600628 9 C py 178 -1.998800 7 C py 334 -1.874876 13 C s 172 1.817922 7 C s 91 1.784444 4 C s 174 1.687359 7 C py Vector 374 Occ=0.000000D+00 E= 6.193924D+00 MO Center= -8.4D-01, -9.0D-03, -1.2D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.016655 4 C s 95 -3.012985 4 C s 149 2.666050 6 C s 336 2.477934 13 C py 37 -1.883933 2 N s 420 -1.617340 19 H s 257 1.469713 10 N s 359 1.377285 14 O py 253 -1.365999 10 N s 340 -1.364493 13 C py Vector 375 Occ=0.000000D+00 E= 6.213574D+00 MO Center= -7.2D-01, 1.0D+00, -1.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.266509 9 C s 334 -2.552897 13 C s 253 -2.533331 10 N s 41 2.443108 2 N s 336 -2.433793 13 C py 95 -2.370396 4 C s 257 2.221573 10 N s 280 2.044589 11 O s 149 2.015061 6 C s 227 -1.892710 9 C px Vector 376 Occ=0.000000D+00 E= 6.246179D+00 MO Center= -8.4D-01, -8.9D-01, -3.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.979970 4 C s 37 2.889271 2 N s 149 -2.839041 6 C s 41 -2.481377 2 N s 91 -2.310495 4 C s 253 -2.177777 10 N s 226 1.917524 9 C s 64 -1.904107 3 O s 10 -1.822412 1 O s 257 1.641445 10 N s Vector 377 Occ=0.000000D+00 E= 6.348359D+00 MO Center= 2.0D+00, 1.5D+00, 1.1D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.724162 6 C s 95 2.524066 4 C s 196 -1.972839 8 O px 185 -1.847643 7 C d -2 162 1.628280 6 C d 2 390 -1.528269 16 H s 227 -1.288305 9 C px 177 1.267980 7 C px 172 1.261007 7 C s 170 -1.146594 7 C py Vector 378 Occ=0.000000D+00 E= 6.504366D+00 MO Center= -7.5D-01, 1.9D+00, 6.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 3.213112 12 O s 280 -2.614874 11 O s 311 -2.466747 12 O s 227 2.039621 9 C px 284 1.838046 11 O s 334 1.699053 13 C s 172 -1.620838 7 C s 254 -1.571300 10 N px 258 1.491104 10 N px 250 -1.482052 10 N px Vector 379 Occ=0.000000D+00 E= 6.519233D+00 MO Center= -9.5D-01, -2.2D+00, -6.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -3.122945 3 O s 334 3.027504 13 C s 10 2.920158 1 O s 118 -2.202499 5 C s 38 -2.052718 2 N px 92 2.042480 4 C px 14 -1.963154 1 O s 68 1.935185 3 O s 34 -1.842133 2 N px 93 -1.554951 4 C py Vector 380 Occ=0.000000D+00 E= 6.931034D+00 MO Center= -3.8D-01, -3.4D+00, -7.9D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.863208 1 O d 1 20 -0.436026 1 O d 0 26 -0.424441 1 O d 1 41 -0.398661 2 N s 73 0.359018 3 O d -1 19 -0.321180 1 O d -1 91 0.283552 4 C s 337 0.257480 13 C pz 365 0.230283 14 O s 18 0.223614 1 O d -2 Vector 381 Occ=0.000000D+00 E= 6.942816D+00 MO Center= -2.8D-01, 2.9D+00, 1.3D+00, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 0.854460 13 C s 318 -0.704118 12 O d 1 257 -0.654364 10 N s 319 -0.605934 12 O d 2 149 0.577935 6 C s 228 0.536330 9 C py 95 -0.436496 4 C s 254 -0.422168 10 N px 316 -0.404653 12 O d -1 323 0.347601 12 O d 1 Vector 382 Occ=0.000000D+00 E= 6.961433D+00 MO Center= -1.7D+00, -2.5D+00, -9.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.558985 6 C s 95 -1.231632 4 C s 73 -0.997185 3 O d -1 92 0.683629 4 C px 336 -0.678146 13 C py 231 -0.674155 9 C px 226 0.621086 9 C s 257 -0.580179 10 N s 178 0.577136 7 C py 118 -0.553189 5 C s Vector 383 Occ=0.000000D+00 E= 6.994355D+00 MO Center= -1.4D+00, 2.1D+00, 1.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.811106 6 C s 340 -0.814348 13 C py 95 -0.723550 4 C s 290 0.628539 11 O d 0 336 -0.620021 13 C py 289 0.529458 11 O d -1 365 -0.524685 14 O s 421 0.496803 19 H s 118 -0.483590 5 C s 97 0.473315 4 C py Vector 384 Occ=0.000000D+00 E= 7.021510D+00 MO Center= -9.5D-01, -1.9D+00, -5.6D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -1.383869 13 C s 41 1.261411 2 N s 93 0.945765 4 C py 118 0.938371 5 C s 257 0.779352 10 N s 226 -0.657053 9 C s 380 -0.636861 15 H s 336 0.591075 13 C py 232 -0.578698 9 C py 74 0.561006 3 O d 0 Vector 385 Occ=0.000000D+00 E= 7.026967D+00 MO Center= 9.4D-02, 1.8D+00, 1.0D+00, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.777689 7 C s 257 1.254574 10 N s 227 -1.172928 9 C px 280 1.046268 11 O s 336 -0.979108 13 C py 229 -0.915838 9 C pz 254 0.916374 10 N px 228 -0.824733 9 C py 226 -0.713061 9 C s 334 -0.698190 13 C s Vector 386 Occ=0.000000D+00 E= 7.041019D+00 MO Center= 1.8D+00, 1.6D+00, 1.2D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 210 0.798954 8 O d 1 208 0.571537 8 O d -1 226 -0.517159 9 C s 215 -0.497975 8 O d 1 311 0.446334 12 O s 211 0.408061 8 O d 2 118 -0.384096 5 C s 213 -0.352790 8 O d -1 172 0.342506 7 C s 38 -0.333240 2 N px Vector 387 Occ=0.000000D+00 E= 7.054880D+00 MO Center= -9.0D-01, -2.2D+00, -7.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.396335 5 C s 172 1.566059 7 C s 227 -1.545663 9 C px 145 -1.450571 6 C s 10 -1.330274 1 O s 38 1.258125 2 N px 64 1.234327 3 O s 91 -1.224240 4 C s 334 -1.194410 13 C s 336 -1.113757 13 C py Vector 388 Occ=0.000000D+00 E= 7.085863D+00 MO Center= -1.3D+00, 1.8D+00, 5.8D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 2.987208 13 C py 226 -2.034594 9 C s 93 1.878691 4 C py 91 1.295410 4 C s 172 1.278802 7 C s 92 -1.240962 4 C px 307 -1.130374 12 O s 118 1.033230 5 C s 335 -0.959470 13 C px 284 -0.936131 11 O s Vector 389 Occ=0.000000D+00 E= 7.105742D+00 MO Center= 1.6D+00, 1.9D+00, 1.2D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 0.806964 5 C s 149 0.729943 6 C s 95 -0.703336 4 C s 209 -0.681601 8 O d 0 208 -0.566820 8 O d -1 334 -0.527410 13 C s 172 0.484696 7 C s 145 -0.480886 6 C s 92 -0.464240 4 C px 214 0.461457 8 O d 0 Vector 390 Occ=0.000000D+00 E= 7.118980D+00 MO Center= -8.8D-01, -2.1D+00, -5.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.721610 1 O d -1 336 -0.654491 13 C py 75 0.597148 3 O d 1 226 0.590149 9 C s 24 -0.508529 1 O d -1 337 -0.503430 13 C pz 91 -0.495942 4 C s 93 -0.483728 4 C py 334 0.444594 13 C s 80 -0.427030 3 O d 1 Vector 391 Occ=0.000000D+00 E= 7.122283D+00 MO Center= -9.8D-01, 1.5D+00, 3.6D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.291386 4 C s 149 -1.266173 6 C s 172 -1.003983 7 C s 226 0.799207 9 C s 118 -0.635714 5 C s 227 0.564867 9 C px 291 0.537374 11 O d 1 178 -0.499119 7 C py 231 0.498695 9 C px 232 0.498567 9 C py Vector 392 Occ=0.000000D+00 E= 7.154354D+00 MO Center= -8.4D-01, 6.7D-01, 1.9D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 1.047810 9 C s 172 -0.930800 7 C s 317 -0.612947 12 O d 0 227 0.602753 9 C px 173 0.516410 7 C px 290 0.435987 11 O d 0 322 0.428607 12 O d 0 336 -0.425999 13 C py 75 0.423001 3 O d 1 334 0.380138 13 C s Vector 393 Occ=0.000000D+00 E= 7.159880D+00 MO Center= -1.0D+00, -1.2D+00, -5.8D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.198463 5 C s 92 -1.038735 4 C px 95 -0.892817 4 C s 149 0.805968 6 C s 334 -0.805827 13 C s 119 -0.741610 5 C px 93 0.684011 4 C py 75 -0.639446 3 O d 1 227 0.619542 9 C px 232 -0.621178 9 C py Vector 394 Occ=0.000000D+00 E= 7.175834D+00 MO Center= -1.0D+00, 7.3D-01, -8.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.442952 13 C s 92 1.779468 4 C px 172 -1.670437 7 C s 118 -1.614512 5 C s 149 -1.498609 6 C s 227 1.417872 9 C px 95 1.410774 4 C s 337 0.959285 13 C pz 119 0.898761 5 C px 93 -0.849597 4 C py Vector 395 Occ=0.000000D+00 E= 7.236859D+00 MO Center= -1.0D+00, 3.5D-01, -2.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 0.806195 9 C px 256 -0.572528 10 N pz 39 -0.563086 2 N py 38 0.559180 2 N px 254 -0.559524 10 N px 255 -0.530355 10 N py 307 0.509685 12 O s 92 -0.494333 4 C px 72 -0.485113 3 O d -2 10 -0.428483 1 O s Vector 396 Occ=0.000000D+00 E= 7.256989D+00 MO Center= -1.0D+00, -4.3D-01, -2.7D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.160494 5 C s 172 1.118856 7 C s 145 -1.008451 6 C s 91 -0.760342 4 C s 68 -0.701963 3 O s 226 -0.643253 9 C s 95 -0.634826 4 C s 149 0.619889 6 C s 284 -0.611228 11 O s 72 0.601901 3 O d -2 Vector 397 Occ=0.000000D+00 E= 7.290534D+00 MO Center= -3.2D-02, -1.2D-01, -7.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.535385 7 C s 226 -2.146706 9 C s 336 1.749048 13 C py 199 -1.508065 8 O s 145 -1.453309 6 C s 118 1.327740 5 C s 228 1.147360 9 C py 203 -1.090727 8 O s 257 1.095394 10 N s 92 -1.043864 4 C px Vector 398 Occ=0.000000D+00 E= 7.311145D+00 MO Center= 1.1D+00, 1.1D+00, 5.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.430304 7 C s 199 -3.044283 8 O s 145 -2.463565 6 C s 149 1.793105 6 C s 201 1.570528 8 O py 203 -1.418452 8 O s 95 -1.315105 4 C s 400 1.207997 17 H s 178 1.178537 7 C py 336 -0.980723 13 C py Vector 399 Occ=0.000000D+00 E= 7.339822D+00 MO Center= -4.3D-01, 1.6D+00, -1.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.283238 9 C s 172 -1.717102 7 C s 365 -1.533573 14 O s 257 -1.487982 10 N s 199 1.420694 8 O s 361 -1.402750 14 O s 255 1.298685 10 N py 254 -1.128702 10 N px 228 1.014542 9 C py 420 0.930254 19 H s Vector 400 Occ=0.000000D+00 E= 7.376368D+00 MO Center= -9.5D-01, -6.9D-01, -7.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.750981 4 C s 41 -2.160410 2 N s 95 1.970392 4 C s 149 -1.846525 6 C s 37 -1.704101 2 N s 253 -1.710009 10 N s 39 -1.525002 2 N py 92 -1.249569 4 C px 172 -1.169957 7 C s 336 1.141724 13 C py Vector 401 Occ=0.000000D+00 E= 7.390205D+00 MO Center= -9.5D-01, 1.7D-01, -1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -2.148722 9 C s 91 2.025325 4 C s 361 -1.930446 14 O s 334 1.800814 13 C s 336 1.720011 13 C py 365 -1.645992 14 O s 257 1.573917 10 N s 149 1.217403 6 C s 364 -1.054327 14 O pz 92 -1.038893 4 C px Vector 402 Occ=0.000000D+00 E= 7.413941D+00 MO Center= -1.2D+00, 5.2D-01, -9.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 2.666857 10 N s 226 -2.543244 9 C s 257 2.477799 10 N s 91 2.318844 4 C s 284 -2.183550 11 O s 336 2.084248 13 C py 41 -1.968862 2 N s 227 1.588220 9 C px 68 1.519196 3 O s 149 -1.442776 6 C s Vector 403 Occ=0.000000D+00 E= 7.442663D+00 MO Center= 5.8D-01, 2.2D+00, 1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -2.973867 12 O s 253 2.805202 10 N s 307 -2.051862 12 O s 255 1.375005 10 N py 258 1.339636 10 N px 284 1.268269 11 O s 260 1.132209 10 N pz 309 1.079072 12 O py 310 1.007415 12 O pz 334 -0.986870 13 C s Vector 404 Occ=0.000000D+00 E= 7.461587D+00 MO Center= -7.5D-01, -2.9D+00, -7.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 5.419621 2 N s 10 -2.333671 1 O s 14 -2.124214 1 O s 149 1.970300 6 C s 95 -1.869075 4 C s 91 -1.751546 4 C s 64 -1.572691 3 O s 12 -1.504858 1 O py 119 -1.154334 5 C px 340 -1.127937 13 C py Vector 405 Occ=0.000000D+00 E= 7.484019D+00 MO Center= -1.4D+00, -2.1D-01, -4.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.830119 1 O s 68 -2.802706 3 O s 284 2.345452 11 O s 38 -2.141124 2 N px 92 2.104379 4 C px 42 -1.965880 2 N px 311 -1.893681 12 O s 280 1.869665 11 O s 254 1.838770 10 N px 64 -1.770503 3 O s Vector 406 Occ=0.000000D+00 E= 7.497587D+00 MO Center= -1.1D-01, 9.2D-01, 5.5D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 2.986726 12 O s 172 -2.619086 7 C s 68 -2.548751 3 O s 334 2.506412 13 C s 118 -2.458027 5 C s 284 -2.263903 11 O s 254 -2.105591 10 N px 14 1.971051 1 O s 92 1.967588 4 C px 307 1.873901 12 O s Vector 407 Occ=0.000000D+00 E= 7.510538D+00 MO Center= -3.6D-02, 9.4D-01, 4.0D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 3.769045 10 N s 14 2.755584 1 O s 95 2.427197 4 C s 68 -2.355811 3 O s 149 -2.103403 6 C s 38 -1.989556 2 N px 42 -1.978389 2 N px 92 1.940463 4 C px 280 -1.750450 11 O s 172 -1.741711 7 C s Vector 408 Occ=0.000000D+00 E= 7.650746D+00 MO Center= 2.0D+00, 1.9D+00, 1.2D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.460448 4 C s 145 2.371244 6 C s 200 2.358791 8 O px 174 2.341645 7 C py 149 -2.314721 6 C s 400 -2.280466 17 H s 334 -1.822659 13 C s 203 -1.672682 8 O s 253 1.586561 10 N s 177 1.531582 7 C px Vector 409 Occ=0.000000D+00 E= 7.713943D+00 MO Center= -8.0D-01, 4.2D-01, -1.7D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 2.239308 14 O s 420 2.136013 19 H s 334 -1.775968 13 C s 363 -1.563911 14 O py 232 1.196268 9 C py 340 -1.200528 13 C py 362 1.075209 14 O px 149 -1.035523 6 C s 231 0.989996 9 C px 364 0.987436 14 O pz Vector 410 Occ=0.000000D+00 E= 2.397845D+01 MO Center= 1.0D+00, -4.4D-01, 1.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.889692 4 C s 149 -1.558304 6 C s 137 1.086983 6 C s 110 1.077191 5 C s 334 -1.064052 13 C s 136 -0.996346 6 C s 109 -0.986286 5 C s 83 0.956788 4 C s 164 0.882599 7 C s 82 -0.876052 4 C s Vector 411 Occ=0.000000D+00 E= 2.421129D+01 MO Center= -1.2D-01, -1.7D-01, -1.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.921211 13 C s 326 1.643398 13 C s 325 -1.490692 13 C s 95 1.028593 4 C s 149 -1.027764 6 C s 83 -1.003791 4 C s 93 -0.950673 4 C py 82 0.911429 4 C s 218 -0.885517 9 C s 217 0.803905 9 C s Vector 412 Occ=0.000000D+00 E= 2.428791D+01 MO Center= 9.9D-01, 2.0D-01, 3.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 164 1.635454 7 C s 163 -1.475387 7 C s 83 -0.937676 4 C s 218 0.927692 9 C s 168 -0.854188 7 C s 82 0.847802 4 C s 95 0.836114 4 C s 217 -0.837976 9 C s 257 -0.768550 10 N s 149 -0.709683 6 C s Vector 413 Occ=0.000000D+00 E= 2.430589D+01 MO Center= 8.0D-01, 2.7D-01, 3.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 1.389764 9 C s 217 -1.257130 9 C s 164 -1.130418 7 C s 163 1.020787 7 C s 137 0.984712 6 C s 83 -0.917821 4 C s 136 -0.892095 6 C s 82 0.829706 4 C s 227 0.661494 9 C px 222 -0.605252 9 C s Vector 414 Occ=0.000000D+00 E= 2.433832D+01 MO Center= 1.3D+00, -1.1D+00, 3.8D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 1.698290 5 C s 109 -1.535327 5 C s 137 -1.124651 6 C s 136 1.017551 6 C s 83 -0.832828 4 C s 149 0.815641 6 C s 82 0.753492 4 C s 114 -0.744833 5 C s 95 -0.691173 4 C s 120 0.621368 5 C py Vector 415 Occ=0.000000D+00 E= 2.453675D+01 MO Center= 3.3D-01, -2.1D-01, -3.2D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 326 1.423213 13 C s 325 -1.273326 13 C s 149 1.168181 6 C s 95 -1.112395 4 C s 137 -0.953476 6 C s 118 -0.917433 5 C s 218 0.879400 9 C s 83 0.857146 4 C s 136 0.853873 6 C s 330 -0.809511 13 C s Vector 416 Occ=0.000000D+00 E= 3.583570D+01 MO Center= -6.6D-01, 3.9D-01, 1.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 245 -1.814247 10 N s 244 1.694412 10 N s 29 -1.419198 2 N s 28 1.325619 2 N s 149 0.902427 6 C s 95 -0.802721 4 C s 257 -0.804193 10 N s 227 -0.655770 9 C px 226 0.543596 9 C s 228 0.528840 9 C py Vector 417 Occ=0.000000D+00 E= 3.585491D+01 MO Center= -6.8D-01, -7.3D-01, -1.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 -1.815211 2 N s 28 1.694551 2 N s 245 1.420382 10 N s 244 -1.325803 10 N s 41 -0.912267 2 N s 118 0.739708 5 C s 93 -0.732262 4 C py 257 0.703954 10 N s 228 -0.632342 9 C py 227 0.562046 9 C px Vector 418 Occ=0.000000D+00 E= 5.024061D+01 MO Center= -1.0D+00, 5.4D-01, 7.4D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.682777 10 N s 272 1.344197 11 O s 41 1.301836 2 N s 271 -1.287456 11 O s 299 1.191288 12 O s 298 -1.141025 12 O s 56 1.063358 3 O s 55 -1.018516 3 O s 2 0.907122 1 O s 1 -0.868946 1 O s Vector 419 Occ=0.000000D+00 E= 5.025491D+01 MO Center= -8.3D-01, -8.9D-01, -1.7D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.562973 2 N s 2 1.346561 1 O s 1 -1.289444 1 O s 56 1.277530 3 O s 257 -1.283277 10 N s 55 -1.223235 3 O s 299 -1.061655 12 O s 298 1.016508 12 O s 272 -0.882506 11 O s 271 0.844968 11 O s Vector 420 Occ=0.000000D+00 E= 5.027107D+01 MO Center= 1.7D+00, 1.7D+00, 1.0D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 -2.188615 8 O s 190 2.091732 8 O s 199 -1.018714 8 O s 174 0.751521 7 C py 145 0.735919 6 C s 173 0.723929 7 C px 118 -0.708899 5 C s 272 -0.680969 11 O s 271 0.651740 11 O s 334 -0.594862 13 C s Vector 421 Occ=0.000000D+00 E= 5.033792D+01 MO Center= -7.6D-01, 4.6D-01, -1.6D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 353 -2.247102 14 O s 352 2.147989 14 O s 361 -0.954621 14 O s 334 0.465232 13 C s 337 -0.433838 13 C pz 272 -0.430188 11 O s 271 0.411066 11 O s 357 0.396078 14 O s 145 0.360877 6 C s 191 -0.358920 8 O s Vector 422 Occ=0.000000D+00 E= 5.036053D+01 MO Center= -9.2D-01, 4.1D-01, 1.7D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 299 -1.284322 12 O s 272 1.225971 11 O s 298 1.226636 12 O s 271 -1.170879 11 O s 56 -1.120249 3 O s 55 1.069951 3 O s 2 0.975456 1 O s 1 -0.931735 1 O s 311 0.613812 12 O s 280 0.543722 11 O s Vector 423 Occ=0.000000D+00 E= 5.036713D+01 MO Center= -7.8D-01, -7.2D-01, -1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 -1.328889 1 O s 1 1.269144 1 O s 56 1.226822 3 O s 55 -1.171561 3 O s 299 -1.112638 12 O s 298 1.062505 12 O s 272 0.886963 11 O s 271 -0.846975 11 O s 334 -0.829851 13 C s 10 -0.559629 1 O s center of mass -------------- x = -0.04128693 y = 0.02034861 z = 0.00141285 moments of inertia (a.u.) ------------------ 3490.786647182508 -189.886395320312 -441.309988360681 -189.886395320312 1802.569558457280 -877.987226323125 -441.309988360681 -877.987226323125 4102.687812648379 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -52.000000 -52.000000 103.000000 1 1 0 0 2.067118 0.813421 0.813421 0.440275 1 0 1 0 0.254827 -0.693510 -0.693510 1.641847 1 0 0 1 0.611052 0.144574 0.144574 0.321904 2 2 0 0 -62.481648 -357.273560 -357.273560 652.065473 2 1 1 0 -1.739583 -45.791066 -45.791066 89.842549 2 1 0 1 -0.341842 -117.858774 -117.858774 235.375706 2 0 2 0 -94.818834 -780.125950 -780.125950 1465.433067 2 0 1 1 -11.367735 -225.306348 -225.306348 439.244962 2 0 0 2 -67.864692 -187.388940 -187.388940 306.913188 Line search: step= 1.00 grad=-2.6D-07 hess= 9.7D-08 energy= -791.767195 mode=accept new step= 1.00 predicted energy= -791.767195 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 -------- 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 -0.14578178 -3.59249367 -0.77584546 2 N 7.0000 -0.71897762 -2.49396973 -0.71466606 3 O 8.0000 -1.92770434 -2.37206638 -0.92961652 4 C 6.0000 0.01813887 -1.34748369 -0.37413656 5 C 6.0000 1.34461386 -1.47198551 -0.05158772 6 C 6.0000 2.07699336 -0.39528345 0.42806479 7 C 6.0000 1.43679478 0.82027725 0.71019569 8 O 8.0000 2.16182766 1.81746111 1.26642736 9 C 6.0000 0.08827966 0.98342462 0.41471170 10 N 7.0000 -0.61940126 2.14945050 0.71192202 11 O 8.0000 -1.74454205 2.27865705 0.18542614 12 O 8.0000 -0.15482641 3.00940038 1.46225649 13 C 6.0000 -0.67173508 -0.02967871 -0.39414257 14 O 8.0000 -0.82176210 0.40455096 -1.75912263 15 H 1.0000 1.80053643 -2.44815779 -0.15166844 16 H 1.0000 3.13277625 -0.50077667 0.65219064 17 H 1.0000 3.05664522 1.48378784 1.36332805 18 H 1.0000 -1.67419888 -0.13782071 0.02549856 19 H 1.0000 -1.41032387 1.16373106 -1.69463091 Atomic Mass ----------- O 15.994910 N 14.003070 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 929.0442028337 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.4402751938 1.6418465148 0.3219044944 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 27 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 27 5s4p2d O 6-311++G(2d,2p) 11 27 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 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: 428 number of shells: 184 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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: 911 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 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12297E-06 Largest S eigenvalue : 8.77818E-06 !! The overlap matrix has 5 vectors deemed linearly dependent with eigenvalues: 1.12D-06 1.81D-06 2.34D-06 7.51D-06 8.78D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Time after variat. SCF: 2199.9 Time prior to 1st pass: 2199.9 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62248746 Stack Space remaining (MW): 62.26 62256420 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -791.7671951657 -1.72D+03 1.52D-06 1.19D-07 2207.5 d= 0,ls=0.0,diis 2 -791.7671951387 2.70D-08 1.01D-06 3.76D-07 2215.1 Total DFT energy = -791.767195138699 One electron energy = -2944.654501853672 Coulomb energy = 1323.031928524238 Exchange-Corr. energy = -99.188824643011 Nuclear repulsion energy = 929.044202833745 Numeric. integr. density = 104.000004586763 Total iterative time = 15.2s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.913835D+01 MO Center= 2.2D+00, 1.8D+00, 1.3D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.551690 8 O s 191 0.469513 8 O s Vector 2 Occ=2.000000D+00 E=-1.907823D+01 MO Center= -1.7D+00, 2.3D+00, 1.9D-01, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.551615 11 O s 272 0.469532 11 O s Vector 3 Occ=2.000000D+00 E=-1.907744D+01 MO Center= -1.6D-01, 3.0D+00, 1.5D+00, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.551611 12 O s 299 0.469529 12 O s 257 -0.030129 10 N s Vector 4 Occ=2.000000D+00 E=-1.907663D+01 MO Center= -1.9D+00, -2.4D+00, -9.3D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.551671 3 O s 56 0.469582 3 O s 41 -0.026284 2 N s Vector 5 Occ=2.000000D+00 E=-1.907285D+01 MO Center= -1.5D-01, -3.6D+00, -7.8D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.551674 1 O s 2 0.469580 1 O s 41 -0.026519 2 N s Vector 6 Occ=2.000000D+00 E=-1.906424D+01 MO Center= -8.2D-01, 4.0D-01, -1.8D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 0.551693 14 O s 353 0.469535 14 O s Vector 7 Occ=2.000000D+00 E=-1.446662D+01 MO Center= -6.2D-01, 2.1D+00, 7.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 0.557912 10 N s 245 0.465538 10 N s Vector 8 Occ=2.000000D+00 E=-1.446260D+01 MO Center= -7.2D-01, -2.5D+00, -7.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.557911 2 N s 29 0.465540 2 N s Vector 9 Occ=2.000000D+00 E=-1.019185D+01 MO Center= 1.4D+00, 8.2D-01, 7.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.563376 7 C s 164 0.463075 7 C s 95 -0.029123 4 C s Vector 10 Occ=2.000000D+00 E=-1.015555D+01 MO Center= -6.7D-01, -3.0D-02, -3.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 0.563478 13 C s 326 0.462997 13 C s Vector 11 Occ=2.000000D+00 E=-1.012908D+01 MO Center= 8.8D-02, 9.8D-01, 4.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 0.563283 9 C s 218 0.463044 9 C s Vector 12 Occ=2.000000D+00 E=-1.012409D+01 MO Center= 5.0D-02, -1.4D+00, -3.7D-01, r^2= 7.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 0.556386 4 C s 83 0.457437 4 C s 109 0.087687 5 C s 110 0.072223 5 C s Vector 13 Occ=2.000000D+00 E=-1.012178D+01 MO Center= 1.3D+00, -1.5D+00, -5.9D-02, r^2= 7.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 0.556302 5 C s 110 0.457401 5 C s 82 -0.087828 4 C s 83 -0.072108 4 C s Vector 14 Occ=2.000000D+00 E=-1.010279D+01 MO Center= 2.1D+00, -4.0D-01, 4.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 0.563170 6 C s 137 0.463035 6 C s 95 -0.028403 4 C s 149 0.028120 6 C s Vector 15 Occ=2.000000D+00 E=-1.106236D+00 MO Center= -7.5D-01, 2.4D+00, 7.7D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.402353 10 N s 303 0.265658 12 O s 276 0.251883 11 O s 257 0.218194 10 N s 307 0.203668 12 O s 280 0.190048 11 O s 253 0.163083 10 N s 245 -0.143998 10 N s 311 -0.109143 12 O s 299 -0.094744 12 O s Vector 16 Occ=2.000000D+00 E=-1.103401D+00 MO Center= -8.8D-01, -2.7D+00, -7.7D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.403209 2 N s 60 0.266521 3 O s 6 0.253914 1 O s 41 0.213519 2 N s 64 0.199894 3 O s 10 0.194525 1 O s 37 0.155585 2 N s 29 -0.144192 2 N s 14 -0.101852 1 O s 68 -0.099100 3 O s Vector 17 Occ=2.000000D+00 E=-1.002094D+00 MO Center= 2.1D+00, 1.6D+00, 1.2D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 0.502458 8 O s 199 0.422143 8 O s 191 -0.176460 8 O s 168 0.173850 7 C s 190 -0.109653 8 O s 399 0.088603 17 H s 173 -0.086210 7 C px 226 -0.081146 9 C s 174 -0.078470 7 C py 197 -0.077812 8 O py Vector 18 Occ=2.000000D+00 E=-9.275219D-01 MO Center= -8.2D-01, 1.5D+00, 1.5D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 303 -0.290684 12 O s 276 0.275504 11 O s 357 0.265039 14 O s 307 -0.249467 12 O s 280 0.241044 11 O s 361 0.224065 14 O s 250 -0.114380 10 N px 330 0.110115 13 C s 299 0.101866 12 O s 252 -0.099299 10 N pz Vector 19 Occ=2.000000D+00 E=-9.214962D-01 MO Center= -8.8D-01, -2.2D+00, -6.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.339891 1 O s 60 -0.330407 3 O s 10 0.296838 1 O s 64 -0.288000 3 O s 34 0.160521 2 N px 276 0.126518 11 O s 303 -0.121302 12 O s 2 -0.119321 1 O s 56 0.115813 3 O s 280 0.112035 11 O s Vector 20 Occ=2.000000D+00 E=-9.121830D-01 MO Center= -8.8D-01, 7.2D-01, -8.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 357 0.415486 14 O s 361 0.353323 14 O s 276 -0.198891 11 O s 280 -0.173607 11 O s 303 0.164614 12 O s 307 0.145673 12 O s 353 -0.146145 14 O s 330 0.139066 13 C s 60 -0.103924 3 O s 64 -0.091295 3 O s Vector 21 Occ=2.000000D+00 E=-7.694102D-01 MO Center= 5.4D-01, -2.9D-01, 4.4D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.216883 4 C s 114 0.210961 5 C s 95 0.206960 4 C s 222 0.197239 9 C s 141 0.175641 6 C s 149 -0.165805 6 C s 168 0.165483 7 C s 41 -0.163032 2 N s 91 0.150968 4 C s 226 0.146190 9 C s Vector 22 Occ=2.000000D+00 E=-7.180039D-01 MO Center= -1.3D-02, 1.4D-01, 1.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 222 0.265668 9 C s 257 -0.247713 10 N s 87 -0.215850 4 C s 41 0.174255 2 N s 114 -0.153005 5 C s 253 0.143836 10 N s 226 0.141516 9 C s 276 -0.126948 11 O s 280 -0.126968 11 O s 251 -0.124555 10 N py Vector 23 Occ=2.000000D+00 E=-6.786678D-01 MO Center= 6.8D-01, -4.9D-01, 9.3D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.280775 6 C s 87 -0.157886 4 C s 145 0.158581 6 C s 168 0.149926 7 C s 41 0.148040 2 N s 37 -0.136055 2 N s 114 0.131772 5 C s 33 -0.116458 2 N s 60 0.113415 3 O s 64 0.111302 3 O s Vector 24 Occ=2.000000D+00 E=-5.919423D-01 MO Center= 4.4D-01, 4.0D-01, 2.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 0.238951 5 C s 168 -0.208255 7 C s 249 0.197779 10 N s 253 0.190911 10 N s 330 -0.179393 13 C s 118 0.154599 5 C s 280 -0.142981 11 O s 276 -0.139883 11 O s 307 -0.134451 12 O s 303 -0.128420 12 O s Vector 25 Occ=2.000000D+00 E=-5.870085D-01 MO Center= 7.6D-02, -3.9D-01, -1.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.266800 13 C s 168 -0.199172 7 C s 33 -0.193217 2 N s 37 -0.194107 2 N s 334 0.157224 13 C s 10 0.147166 1 O s 172 -0.145761 7 C s 6 0.140455 1 O s 64 0.126210 3 O s 89 0.126372 4 C py Vector 26 Occ=2.000000D+00 E=-5.300192D-01 MO Center= 1.2D+00, -7.3D-02, 3.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.227358 6 C s 145 0.207487 6 C s 95 0.193534 4 C s 149 -0.193578 6 C s 114 -0.181218 5 C s 118 -0.151601 5 C s 196 0.141724 8 O px 33 0.122403 2 N s 170 -0.120590 7 C py 64 -0.116007 3 O s Vector 27 Occ=2.000000D+00 E=-4.701557D-01 MO Center= 6.5D-01, 7.1D-01, 3.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 0.189426 8 O px 222 0.166234 9 C s 226 0.157669 9 C s 249 -0.142618 10 N s 253 -0.142523 10 N s 280 0.133950 11 O s 307 0.132158 12 O s 10 -0.130327 1 O s 200 0.129407 8 O px 169 -0.127101 7 C px Vector 28 Occ=2.000000D+00 E=-4.568203D-01 MO Center= 2.9D-01, 7.1D-01, 4.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.201400 12 O s 303 0.170255 12 O s 249 -0.165452 10 N s 280 0.152792 11 O s 253 -0.143179 10 N s 276 0.129273 11 O s 334 0.119252 13 C s 196 -0.118567 8 O px 87 -0.117855 4 C s 91 -0.117490 4 C s Vector 29 Occ=2.000000D+00 E=-4.347451D-01 MO Center= -6.5D-01, -1.4D+00, -4.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.344564 6 C s 95 0.336667 4 C s 64 -0.236493 3 O s 10 -0.212997 1 O s 60 -0.199650 3 O s 6 -0.177102 1 O s 33 0.174075 2 N s 37 0.156609 2 N s 61 0.144613 3 O px 35 -0.130493 2 N py Vector 30 Occ=2.000000D+00 E=-4.143362D-01 MO Center= -3.1D-01, -9.2D-03, -1.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.126773 2 N pz 250 -0.121963 10 N px 340 0.112743 13 C py 252 0.109367 10 N pz 10 -0.108802 1 O s 280 -0.107993 11 O s 35 -0.102981 2 N py 333 0.099134 13 C pz 359 0.095790 14 O py 276 -0.093070 11 O s Vector 31 Occ=2.000000D+00 E=-4.039553D-01 MO Center= 3.2D-02, 7.6D-01, 4.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 0.205846 10 N pz 95 -0.161821 4 C s 307 -0.161500 12 O s 303 -0.131974 12 O s 149 0.130601 6 C s 248 0.130664 10 N pz 169 -0.129238 7 C px 305 -0.123833 12 O py 10 0.118072 1 O s 256 0.115765 10 N pz Vector 32 Occ=2.000000D+00 E=-4.025202D-01 MO Center= -5.7D-01, -1.5D-01, 1.1D-03, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.215071 2 N pz 251 0.161190 10 N py 252 -0.144791 10 N pz 32 0.136233 2 N pz 40 0.131070 2 N pz 63 0.114924 3 O pz 306 -0.114858 12 O pz 9 0.106662 1 O pz 247 0.102503 10 N py 256 -0.099151 10 N pz Vector 33 Occ=2.000000D+00 E=-3.939018D-01 MO Center= -3.3D-01, -1.6D-01, -8.1D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.180920 11 O s 250 0.166036 10 N px 95 0.143936 4 C s 149 -0.142199 6 C s 276 0.138739 11 O s 87 0.134209 4 C s 34 -0.116202 2 N px 380 -0.113458 15 H s 64 -0.111118 3 O s 332 -0.110033 13 C py Vector 34 Occ=2.000000D+00 E=-3.834200D-01 MO Center= -6.9D-01, -3.3D-01, -2.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.258760 6 C s 95 0.252348 4 C s 10 -0.190119 1 O s 280 0.172074 11 O s 307 -0.163369 12 O s 64 0.153185 3 O s 6 -0.143717 1 O s 231 0.133652 9 C px 8 0.132335 1 O py 61 -0.126588 3 O px Vector 35 Occ=2.000000D+00 E=-3.776679D-01 MO Center= -7.6D-01, 3.8D-01, -3.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.182782 12 O s 36 0.163604 2 N pz 359 -0.137161 14 O py 358 0.130374 14 O px 361 0.130329 14 O s 306 0.129116 12 O pz 251 -0.125933 10 N py 303 0.126177 12 O s 420 -0.123458 19 H s 333 -0.116901 13 C pz Vector 36 Occ=2.000000D+00 E=-3.659406D-01 MO Center= 3.1D-01, -1.2D+00, -1.4D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.200434 3 O s 149 0.194839 6 C s 95 -0.188763 4 C s 34 0.168603 2 N px 61 -0.167338 3 O px 199 0.156087 8 O s 116 0.146708 5 C py 60 0.137368 3 O s 197 0.136937 8 O py 380 -0.133916 15 H s Vector 37 Occ=2.000000D+00 E=-3.392461D-01 MO Center= 8.8D-01, -3.3D-03, 5.4D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 142 0.204300 6 C px 390 0.183222 16 H s 331 0.177331 13 C px 138 0.141294 6 C px 389 0.125946 16 H s 327 0.116568 13 C px 146 0.103598 6 C px 41 0.098583 2 N s 170 0.098417 7 C py 410 -0.098171 18 H s Vector 38 Occ=2.000000D+00 E=-3.248223D-01 MO Center= 1.0D+00, 6.4D-01, 4.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.196430 8 O pz 202 0.169679 8 O pz 95 -0.140583 4 C s 149 0.140035 6 C s 171 0.134037 7 C pz 194 0.130776 8 O pz 332 -0.122127 13 C py 197 -0.115723 8 O py 231 -0.099585 9 C px 116 -0.097416 5 C py Vector 39 Occ=2.000000D+00 E=-3.136971D-01 MO Center= 8.7D-01, 7.3D-01, 4.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.304963 4 C s 149 -0.304104 6 C s 198 -0.217862 8 O pz 202 -0.190060 8 O pz 194 -0.145457 8 O pz 332 -0.145988 13 C py 171 -0.134083 7 C pz 233 0.128487 9 C pz 196 0.122491 8 O px 231 0.102206 9 C px Vector 40 Occ=2.000000D+00 E=-2.937066D-01 MO Center= 1.3D+00, 2.7D-01, 3.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 197 0.235235 8 O py 201 0.182216 8 O py 193 0.159127 8 O py 199 0.156968 8 O s 115 -0.149720 5 C px 88 0.115822 4 C px 143 0.115145 6 C py 142 0.105691 6 C px 111 -0.104727 5 C px 390 0.104727 16 H s Vector 41 Occ=2.000000D+00 E=-2.683047D-01 MO Center= 8.7D-01, 1.9D-01, -7.6D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.205586 6 C s 95 0.203929 4 C s 360 0.175684 14 O pz 197 -0.159153 8 O py 364 0.147597 14 O pz 199 -0.139177 8 O s 170 0.138347 7 C py 116 0.132894 5 C py 361 -0.132245 14 O s 201 -0.128266 8 O py Vector 42 Occ=2.000000D+00 E=-2.398954D-01 MO Center= -2.2D-01, -4.1D-03, -6.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.216824 4 C s 361 -0.210994 14 O s 149 -0.200441 6 C s 359 0.163505 14 O py 360 0.152437 14 O pz 357 -0.139387 14 O s 363 0.133929 14 O py 364 0.131494 14 O pz 420 0.128026 19 H s 355 0.112602 14 O py Vector 43 Occ=2.000000D+00 E=-2.151967D-01 MO Center= 1.0D+00, -5.0D-01, 5.9D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.211492 5 C pz 144 0.174654 6 C pz 198 -0.161792 8 O pz 121 0.153765 5 C pz 202 -0.148831 8 O pz 113 0.132427 5 C pz 148 0.131949 6 C pz 90 0.121683 4 C pz 360 0.111421 14 O pz 140 0.110336 6 C pz Vector 44 Occ=2.000000D+00 E=-1.845253D-01 MO Center= -8.7D-01, 1.7D+00, 3.6D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 0.375469 10 N s 278 0.258124 11 O py 282 0.243799 11 O py 274 0.177331 11 O py 305 0.168740 12 O py 284 -0.156193 11 O s 304 -0.152664 12 O px 232 -0.149902 9 C py 308 -0.148225 12 O px 309 0.144914 12 O py Vector 45 Occ=2.000000D+00 E=-1.815156D-01 MO Center= -9.0D-01, -1.9D+00, -6.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.318507 2 N s 62 -0.223844 3 O py 66 -0.213365 3 O py 7 -0.166491 1 O px 8 -0.167244 1 O py 11 -0.166290 1 O px 58 -0.153832 3 O py 12 -0.140427 1 O py 9 -0.130409 1 O pz 97 0.121294 4 C py Vector 46 Occ=2.000000D+00 E=-1.771176D-01 MO Center= -9.4D-01, 1.3D+00, 3.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.287936 4 C s 149 -0.274355 6 C s 279 -0.216544 11 O pz 306 0.207054 12 O pz 283 -0.201424 11 O pz 310 0.184055 12 O pz 9 -0.148878 1 O pz 275 -0.145831 11 O pz 302 0.139128 12 O pz 13 -0.136282 1 O pz Vector 47 Occ=2.000000D+00 E=-1.761393D-01 MO Center= -9.8D-01, -1.6D+00, -5.6D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.256343 3 O pz 67 0.233259 3 O pz 9 -0.231357 1 O pz 13 -0.212033 1 O pz 59 0.172625 3 O pz 5 -0.155329 1 O pz 257 0.141090 10 N s 279 0.140083 11 O pz 283 0.132798 11 O pz 41 -0.128044 2 N s Vector 48 Occ=2.000000D+00 E=-1.628908D-01 MO Center= -8.8D-01, -1.4D-01, -9.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 0.240612 14 O px 362 0.223427 14 O px 359 0.188144 14 O py 363 0.182132 14 O py 354 0.162679 14 O px 62 0.151917 3 O py 66 0.136118 3 O py 355 0.127021 14 O py 63 -0.110708 3 O pz 58 0.102398 3 O py Vector 49 Occ=2.000000D+00 E=-1.568964D-01 MO Center= -7.9D-01, 1.5D+00, 5.4D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 0.274548 12 O px 308 0.249084 12 O px 278 0.216291 11 O py 282 0.211296 11 O py 300 0.187265 12 O px 62 -0.164323 3 O py 66 -0.154842 3 O py 274 0.146109 11 O py 309 -0.136348 12 O py 305 -0.128855 12 O py Vector 50 Occ=2.000000D+00 E=-1.519161D-01 MO Center= -7.7D-01, -1.6D+00, -5.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.308735 6 C s 95 0.290066 4 C s 7 -0.261544 1 O px 62 0.244495 3 O py 11 -0.242134 1 O px 66 0.232349 3 O py 3 -0.178718 1 O px 58 0.166059 3 O py 304 0.141079 12 O px 308 0.131891 12 O px Vector 51 Occ=2.000000D+00 E=-1.367909D-01 MO Center= 4.6D-01, 3.6D-01, 2.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 0.205374 9 C pz 198 -0.159988 8 O pz 202 -0.155006 8 O pz 171 0.152520 7 C pz 90 -0.149196 4 C pz 229 0.140094 9 C pz 175 0.133660 7 C pz 221 0.129332 9 C pz 94 -0.119474 4 C pz 117 -0.119788 5 C pz Vector 52 Occ=2.000000D+00 E=-7.861005D-02 MO Center= 3.8D-01, -3.2D-01, 4.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 148 -0.211800 6 C pz 94 0.205659 4 C pz 90 0.202003 4 C pz 144 -0.202367 6 C pz 225 0.162966 9 C pz 229 0.153877 9 C pz 95 0.132436 4 C s 140 -0.129452 6 C pz 152 -0.128979 6 C pz 86 0.128035 4 C pz Vector 53 Occ=0.000000D+00 E= 4.654831D-02 MO Center= 4.2D-02, -1.7D-01, 1.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.262346 5 C pz 175 -0.208880 7 C pz 40 -0.201553 2 N pz 121 0.198690 5 C pz 341 0.183424 13 C pz 36 -0.180083 2 N pz 98 -0.173173 4 C pz 117 0.170076 5 C pz 171 -0.170150 7 C pz 260 0.169686 10 N pz Vector 54 Occ=0.000000D+00 E= 8.070771D-02 MO Center= 4.4D+00, 4.4D-01, 1.3D+00, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 3.960411 16 H s 150 -3.409855 6 C px 95 -3.034851 4 C s 231 -1.630676 9 C px 402 1.307716 17 H s 149 1.158247 6 C s 96 -1.085522 4 C px 176 -0.965034 7 C s 230 -0.931373 9 C s 257 -0.924238 10 N s Vector 55 Occ=0.000000D+00 E= 9.073324D-02 MO Center= -2.7D-01, -1.2D-01, -1.0D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.293599 6 C s 95 -1.064181 4 C s 340 -0.741276 13 C py 422 0.476626 19 H s 412 -0.468237 18 H s 233 -0.441324 9 C pz 152 0.436978 6 C pz 177 -0.423827 7 C px 392 -0.400923 16 H s 178 0.305018 7 C py Vector 56 Occ=0.000000D+00 E= 1.100860D-01 MO Center= 3.6D+00, -1.4D+00, 6.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 4.011632 15 H s 392 3.546626 16 H s 124 3.096778 5 C py 402 -2.493276 17 H s 149 -2.433169 6 C s 150 -2.434698 6 C px 177 2.286254 7 C px 122 -1.615100 5 C s 340 1.520180 13 C py 178 1.314848 7 C py Vector 57 Occ=0.000000D+00 E= 1.258752D-01 MO Center= -1.6D+00, 6.9D-01, -6.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 3.955524 18 H s 95 -3.446222 4 C s 392 -2.970784 16 H s 339 2.923986 13 C px 149 2.526385 6 C s 422 2.068307 19 H s 340 -2.048264 13 C py 150 1.976411 6 C px 338 -1.969735 13 C s 382 1.507625 15 H s Vector 58 Occ=0.000000D+00 E= 1.386978D-01 MO Center= 1.3D+00, -4.2D-01, -2.2D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 6.424451 16 H s 382 -5.641552 15 H s 124 -4.148676 5 C py 150 -3.873436 6 C px 149 -3.125020 6 C s 123 2.380481 5 C px 422 2.191712 19 H s 402 -1.941655 17 H s 340 -1.916161 13 C py 412 -1.836275 18 H s Vector 59 Occ=0.000000D+00 E= 1.452083D-01 MO Center= 3.4D-01, -7.9D-01, 6.5D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 5.479131 15 H s 412 -5.078820 18 H s 392 -4.772338 16 H s 339 -3.953657 13 C px 124 3.642396 5 C py 150 3.245371 6 C px 341 2.117300 13 C pz 123 -2.102528 5 C px 402 2.032398 17 H s 177 -2.016331 7 C px Vector 60 Occ=0.000000D+00 E= 1.671144D-01 MO Center= 6.1D-02, 5.6D-01, 6.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.016431 10 N s 231 5.887330 9 C px 150 5.047701 6 C px 392 -4.015373 16 H s 412 3.512053 18 H s 149 -3.370778 6 C s 338 -3.127335 13 C s 177 -3.088567 7 C px 41 2.890665 2 N s 402 2.698879 17 H s Vector 61 Occ=0.000000D+00 E= 1.712116D-01 MO Center= 8.3D-01, -4.3D-01, -4.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.135936 2 N s 97 2.253333 4 C py 95 -1.713407 4 C s 98 -1.501183 4 C pz 177 -1.405820 7 C px 125 1.304946 5 C pz 96 1.295102 4 C px 382 1.226573 15 H s 341 1.176889 13 C pz 402 1.174560 17 H s Vector 62 Occ=0.000000D+00 E= 1.750774D-01 MO Center= 1.0D+00, -1.3D-01, -5.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.162121 2 N s 97 2.911542 4 C py 340 -2.915842 13 C py 232 2.687837 9 C py 95 -2.149728 4 C s 177 -1.471545 7 C px 422 1.457185 19 H s 14 -1.433850 1 O s 42 1.429148 2 N px 233 -1.324641 9 C pz Vector 63 Occ=0.000000D+00 E= 1.800035D-01 MO Center= 6.2D-01, 1.4D-01, 4.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.229094 6 C s 232 -5.106775 9 C py 95 -5.002662 4 C s 97 -4.000522 4 C py 41 -3.953461 2 N s 257 2.708495 10 N s 233 -2.586568 9 C pz 178 2.533453 7 C py 231 -2.098494 9 C px 338 1.937833 13 C s Vector 64 Occ=0.000000D+00 E= 1.839045D-01 MO Center= 3.1D+00, 5.6D-02, 7.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.021792 4 C s 149 -17.920758 6 C s 150 10.843819 6 C px 392 -8.105516 16 H s 97 7.929136 4 C py 231 7.961921 9 C px 96 5.744522 4 C px 177 5.221286 7 C px 41 5.093016 2 N s 340 4.770893 13 C py Vector 65 Occ=0.000000D+00 E= 2.003038D-01 MO Center= 1.1D+00, -9.0D-01, -7.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 2.111352 6 C px 392 -1.973434 16 H s 177 -1.698001 7 C px 125 -1.629571 5 C pz 149 1.598625 6 C s 341 1.457179 13 C pz 41 -1.426506 2 N s 152 1.309921 6 C pz 230 1.087711 9 C s 412 -1.069302 18 H s Vector 66 Occ=0.000000D+00 E= 2.062794D-01 MO Center= 6.2D-01, -1.4D-01, 1.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.819780 4 C s 232 5.813898 9 C py 257 -5.406095 10 N s 149 -4.844355 6 C s 178 -3.789261 7 C py 341 2.408817 13 C pz 179 -2.379902 7 C pz 412 -2.161063 18 H s 203 1.677444 8 O s 14 -1.649887 1 O s Vector 67 Occ=0.000000D+00 E= 2.107130D-01 MO Center= 2.1D+00, -1.1D+00, 2.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.603275 6 C s 392 -6.087038 16 H s 150 6.036926 6 C px 177 -5.107567 7 C px 382 -4.987451 15 H s 124 -4.298107 5 C py 340 -3.846127 13 C py 122 2.577394 5 C s 258 -2.328001 10 N px 338 2.326507 13 C s Vector 68 Occ=0.000000D+00 E= 2.131999D-01 MO Center= 8.3D-01, 1.2D+00, 4.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.915128 6 C s 95 -5.005000 4 C s 231 -3.258482 9 C px 177 -3.167355 7 C px 179 2.949801 7 C pz 233 -2.573750 9 C pz 311 -2.204612 12 O s 338 2.190044 13 C s 259 1.889679 10 N py 123 -1.722372 5 C px Vector 69 Occ=0.000000D+00 E= 2.180697D-01 MO Center= 7.2D-01, -1.0D-01, 4.4D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 19.858078 4 C s 149 -17.745321 6 C s 178 -9.898777 7 C py 340 6.066814 13 C py 41 -5.851233 2 N s 257 -5.784203 10 N s 232 4.708759 9 C py 230 4.663051 9 C s 123 4.170847 5 C px 150 4.167736 6 C px Vector 70 Occ=0.000000D+00 E= 2.320204D-01 MO Center= -1.1D+00, 5.2D-01, -1.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.986886 4 C s 339 -7.381004 13 C px 340 6.195880 13 C py 149 -5.006743 6 C s 412 -4.886535 18 H s 233 -4.017888 9 C pz 341 3.297378 13 C pz 231 2.658081 9 C px 422 -2.127797 19 H s 338 2.020573 13 C s Vector 71 Occ=0.000000D+00 E= 2.327709D-01 MO Center= 7.3D-01, -4.7D-01, -1.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.464861 4 C s 149 -6.495384 6 C s 178 -4.554882 7 C py 179 -4.397840 7 C pz 232 4.126410 9 C py 233 4.094073 9 C pz 257 -4.025940 10 N s 123 2.825365 5 C px 97 2.799619 4 C py 41 -2.368719 2 N s Vector 72 Occ=0.000000D+00 E= 2.421190D-01 MO Center= -5.0D-01, 4.2D-01, -7.8D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 7.256271 13 C px 412 7.098024 18 H s 257 -6.588190 10 N s 232 4.099180 9 C py 233 -3.734646 9 C pz 179 3.178073 7 C pz 149 -2.470460 6 C s 284 2.375085 11 O s 178 -2.247613 7 C py 392 -1.794233 16 H s Vector 73 Occ=0.000000D+00 E= 2.434084D-01 MO Center= -2.8D-01, -7.0D-02, 1.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 12.342542 10 N s 232 -9.497106 9 C py 97 -7.769122 4 C py 95 -6.271428 4 C s 41 -5.954260 2 N s 178 5.709383 7 C py 123 -5.523069 5 C px 149 5.520188 6 C s 124 5.238568 5 C py 151 -4.454730 6 C py Vector 74 Occ=0.000000D+00 E= 2.494755D-01 MO Center= 1.4D+00, -7.8D-01, 1.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -39.426838 6 C s 95 38.099682 4 C s 177 13.275955 7 C px 178 -10.703184 7 C py 123 10.220679 5 C px 231 10.193939 9 C px 340 8.736415 13 C py 41 -6.272349 2 N s 257 5.614614 10 N s 341 5.510218 13 C pz Vector 75 Occ=0.000000D+00 E= 2.527469D-01 MO Center= 8.9D-01, -7.7D-01, 9.9D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -9.646486 4 C s 41 9.155432 2 N s 124 -9.043746 5 C py 382 -6.877748 15 H s 149 6.718963 6 C s 340 -6.627495 13 C py 151 5.529269 6 C py 150 -4.879721 6 C px 392 4.024304 16 H s 97 3.769166 4 C py Vector 76 Occ=0.000000D+00 E= 2.586390D-01 MO Center= -7.5D-02, -5.2D-02, 1.8D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -18.944164 6 C s 95 18.501812 4 C s 340 6.832515 13 C py 231 6.487096 9 C px 311 5.061941 12 O s 341 4.792251 13 C pz 177 4.566757 7 C px 233 4.394508 9 C pz 98 -4.048536 4 C pz 257 -3.911671 10 N s Vector 77 Occ=0.000000D+00 E= 2.664835D-01 MO Center= 3.8D-01, -5.9D-01, -2.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.473066 4 C s 149 -13.153797 6 C s 232 10.929713 9 C py 231 10.015009 9 C px 150 9.233159 6 C px 178 -8.821958 7 C py 392 -7.578374 16 H s 233 6.788620 9 C pz 382 6.356922 15 H s 339 -5.774385 13 C px Vector 78 Occ=0.000000D+00 E= 2.683858D-01 MO Center= -5.8D-01, -4.0D-01, -3.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -20.479549 6 C s 95 19.638336 4 C s 340 9.332791 13 C py 233 7.966230 9 C pz 341 -7.524629 13 C pz 98 6.785898 4 C pz 177 6.807469 7 C px 41 4.979798 2 N s 124 4.988231 5 C py 178 -4.917731 7 C py Vector 79 Occ=0.000000D+00 E= 2.703746D-01 MO Center= 1.6D+00, -1.0D+00, -3.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.810303 4 C s 149 -10.695142 6 C s 125 7.573325 5 C pz 98 -6.893096 4 C pz 341 5.677591 13 C pz 152 -5.472100 6 C pz 178 -5.404404 7 C py 232 5.389401 9 C py 179 5.337757 7 C pz 150 4.662224 6 C px Vector 80 Occ=0.000000D+00 E= 2.818532D-01 MO Center= 5.8D-01, -1.5D-01, 3.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -11.215277 6 C s 95 11.045660 4 C s 177 10.766640 7 C px 123 6.588076 5 C px 150 -6.520693 6 C px 96 -5.883129 4 C px 124 4.563981 5 C py 258 4.068811 10 N px 178 -3.470379 7 C py 42 3.392550 2 N px Vector 81 Occ=0.000000D+00 E= 2.890011D-01 MO Center= 1.1D+00, -2.9D-02, 5.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.749919 6 C s 95 -7.022964 4 C s 177 -6.882783 7 C px 392 -6.575359 16 H s 41 6.387288 2 N s 150 6.309051 6 C px 14 -3.904409 1 O s 284 3.621215 11 O s 311 -3.342061 12 O s 203 3.299857 8 O s Vector 82 Occ=0.000000D+00 E= 3.020068D-01 MO Center= -1.1D+00, -1.8D-01, -3.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.160060 4 C s 149 -14.218692 6 C s 340 14.044530 13 C py 257 -10.018534 10 N s 42 -9.955229 2 N px 68 -8.797129 3 O s 284 8.135014 11 O s 96 6.504416 4 C px 341 6.491165 13 C pz 258 6.409264 10 N px Vector 83 Occ=0.000000D+00 E= 3.059472D-01 MO Center= -4.3D-01, -5.2D-02, 2.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -74.337531 6 C s 95 72.909659 4 C s 178 -24.959617 7 C py 231 23.383078 9 C px 177 17.890336 7 C px 232 16.959070 9 C py 340 15.052454 13 C py 123 14.052208 5 C px 233 12.371875 9 C pz 230 9.596668 9 C s Vector 84 Occ=0.000000D+00 E= 3.174332D-01 MO Center= 6.1D-01, 2.9D-01, 2.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.417801 10 N s 232 -8.161373 9 C py 311 -5.733361 12 O s 233 -3.628791 9 C pz 124 -3.527528 5 C py 150 3.236108 6 C px 341 3.075268 13 C pz 259 2.984071 10 N py 392 -2.666214 16 H s 260 2.602969 10 N pz Vector 85 Occ=0.000000D+00 E= 3.227105D-01 MO Center= 2.4D-01, -1.6D-01, -3.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 23.284860 6 C s 95 -17.666203 4 C s 231 -12.880447 9 C px 41 -11.645070 2 N s 97 -9.602790 4 C py 257 -8.654458 10 N s 96 -6.807227 4 C px 150 -5.471063 6 C px 340 -4.189237 13 C py 338 4.013635 13 C s Vector 86 Occ=0.000000D+00 E= 3.281420D-01 MO Center= 2.4D-01, -8.6D-01, 5.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 12.461374 2 N s 97 12.400266 4 C py 232 9.131717 9 C py 340 -7.389061 13 C py 257 -7.327317 10 N s 14 -6.287148 1 O s 43 -5.120667 2 N py 124 -5.076673 5 C py 231 -3.988625 9 C px 177 3.481461 7 C px Vector 87 Occ=0.000000D+00 E= 3.297599D-01 MO Center= -5.3D-02, -3.6D-01, 3.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 17.241151 4 C s 149 -12.498034 6 C s 41 -8.645768 2 N s 257 -6.924098 10 N s 150 5.987695 6 C px 340 5.987814 13 C py 178 -5.193685 7 C py 231 5.040128 9 C px 232 4.758947 9 C py 230 4.272922 9 C s Vector 88 Occ=0.000000D+00 E= 3.403922D-01 MO Center= 9.1D-02, 1.9D-01, -2.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -13.346110 10 N s 97 13.257493 4 C py 232 12.625399 9 C py 41 12.477050 2 N s 149 -11.117519 6 C s 95 10.652038 4 C s 311 6.178445 12 O s 233 5.905212 9 C pz 96 4.984183 4 C px 340 -4.866912 13 C py Vector 89 Occ=0.000000D+00 E= 3.492512D-01 MO Center= -2.0D-01, -5.9D-01, -6.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 6.351021 6 C px 231 5.357051 9 C px 124 -4.190887 5 C py 392 -3.450312 16 H s 258 -3.425104 10 N px 257 3.373167 10 N s 149 -3.230686 6 C s 177 -3.204888 7 C px 284 -3.090094 11 O s 95 2.998220 4 C s Vector 90 Occ=0.000000D+00 E= 3.547079D-01 MO Center= -3.2D-01, -7.0D-02, -5.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.685516 10 N s 340 -4.611622 13 C py 95 -3.308797 4 C s 41 -3.126737 2 N s 149 2.841775 6 C s 98 -1.935310 4 C pz 150 1.569366 6 C px 232 -1.568425 9 C py 43 -1.471535 2 N py 124 -1.384591 5 C py Vector 91 Occ=0.000000D+00 E= 3.620659D-01 MO Center= 1.6D-01, 1.0D-01, -4.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 25.771047 4 C s 149 -23.172822 6 C s 150 10.870414 6 C px 340 10.618528 13 C py 97 8.036035 4 C py 96 7.632052 4 C px 231 7.554724 9 C px 42 -7.082103 2 N px 68 -5.947741 3 O s 41 5.732967 2 N s Vector 92 Occ=0.000000D+00 E= 3.656000D-01 MO Center= -4.9D-01, 5.5D-02, -3.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 8.722060 9 C py 41 8.352857 2 N s 149 -7.251387 6 C s 95 7.021477 4 C s 98 6.670670 4 C pz 97 6.073690 4 C py 178 -5.348222 7 C py 259 -4.337557 10 N py 257 -4.143211 10 N s 311 3.132522 12 O s Vector 93 Occ=0.000000D+00 E= 3.728100D-01 MO Center= 7.4D-02, 8.3D-01, 5.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 14.604582 10 N s 232 -6.809708 9 C py 41 5.685680 2 N s 284 -5.533992 11 O s 231 5.301153 9 C px 178 4.599754 7 C py 179 3.852567 7 C pz 258 -3.506313 10 N px 233 -3.454000 9 C pz 230 -3.087635 9 C s Vector 94 Occ=0.000000D+00 E= 3.800169D-01 MO Center= 1.0D-01, 2.3D-01, -1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 26.348814 6 C s 95 -22.595241 4 C s 177 -12.551576 7 C px 340 -10.781046 13 C py 178 7.916100 7 C py 257 -7.402438 10 N s 123 -6.250063 5 C px 258 -4.920211 10 N px 311 4.627156 12 O s 231 -4.390607 9 C px Vector 95 Occ=0.000000D+00 E= 3.843955D-01 MO Center= 2.6D-01, 8.4D-01, 2.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 11.193621 4 C s 149 -10.584412 6 C s 340 5.916917 13 C py 177 4.628821 7 C px 41 -3.686913 2 N s 311 -3.171899 12 O s 150 3.121819 6 C px 260 2.761996 10 N pz 172 2.203933 7 C s 258 2.130747 10 N px Vector 96 Occ=0.000000D+00 E= 3.900429D-01 MO Center= 1.8D-01, 6.9D-01, 2.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.967268 4 C s 340 8.682382 13 C py 149 -6.737632 6 C s 177 5.619421 7 C px 232 -4.609752 9 C py 341 -3.762769 13 C pz 150 3.320334 6 C px 233 3.121767 9 C pz 339 2.876412 13 C px 392 -2.716079 16 H s Vector 97 Occ=0.000000D+00 E= 3.934622D-01 MO Center= 4.2D-01, -3.9D-02, 3.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.148313 4 C s 149 -6.698968 6 C s 340 5.979879 13 C py 41 4.050940 2 N s 124 3.992856 5 C py 178 -3.934347 7 C py 179 -3.242969 7 C pz 382 3.105582 15 H s 258 3.044145 10 N px 150 2.840467 6 C px Vector 98 Occ=0.000000D+00 E= 3.985039D-01 MO Center= 5.6D-01, -5.4D-01, 3.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.852346 6 C s 124 6.042206 5 C py 150 5.466493 6 C px 382 5.340877 15 H s 123 -5.026576 5 C px 392 -4.267773 16 H s 177 -3.930277 7 C px 95 -3.826947 4 C s 179 3.104428 7 C pz 381 2.881460 15 H s Vector 99 Occ=0.000000D+00 E= 4.046246D-01 MO Center= 2.6D-01, 1.8D-01, 3.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -15.519928 6 C s 95 14.355574 4 C s 257 10.756467 10 N s 177 7.060076 7 C px 97 6.749130 4 C py 150 5.226048 6 C px 98 5.177423 4 C pz 231 4.828566 9 C px 233 4.753995 9 C pz 43 -3.555022 2 N py Vector 100 Occ=0.000000D+00 E= 4.101344D-01 MO Center= 1.2D-01, -3.7D-01, 8.5D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.754690 4 C s 340 12.571811 13 C py 149 -11.853233 6 C s 124 7.012805 5 C py 177 6.952328 7 C px 151 -6.797596 6 C py 41 -6.211184 2 N s 232 -5.650343 9 C py 150 4.890307 6 C px 97 -4.693787 4 C py Vector 101 Occ=0.000000D+00 E= 4.148159D-01 MO Center= 3.0D-02, 7.0D-01, 1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.017315 6 C s 95 -7.127661 4 C s 339 5.965888 13 C px 150 4.324104 6 C px 260 3.614815 10 N pz 412 3.343924 18 H s 311 -3.212537 12 O s 340 -3.181222 13 C py 392 -3.128010 16 H s 177 -2.764121 7 C px Vector 102 Occ=0.000000D+00 E= 4.184164D-01 MO Center= 5.8D-02, -8.2D-01, -1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 11.399062 6 C px 231 11.091370 9 C px 149 -9.463368 6 C s 95 7.953158 4 C s 392 -6.691921 16 H s 257 6.505013 10 N s 124 5.505689 5 C py 338 -5.509299 13 C s 382 4.512825 15 H s 96 4.286453 4 C px Vector 103 Occ=0.000000D+00 E= 4.264766D-01 MO Center= -5.3D-02, -2.0D-02, 1.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 55.361314 4 C s 149 -50.892256 6 C s 178 -19.439320 7 C py 232 19.013746 9 C py 41 -17.927876 2 N s 177 14.160921 7 C px 231 13.188961 9 C px 230 9.268546 9 C s 97 8.663129 4 C py 341 7.306835 13 C pz Vector 104 Occ=0.000000D+00 E= 4.320433D-01 MO Center= -8.3D-02, -5.0D-01, -3.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 11.245133 2 N px 123 8.767325 5 C px 68 7.956327 3 O s 96 -7.714361 4 C px 149 -7.255461 6 C s 43 -7.146741 2 N py 14 -6.760987 1 O s 95 6.597228 4 C s 178 -6.377048 7 C py 232 6.086126 9 C py Vector 105 Occ=0.000000D+00 E= 4.335742D-01 MO Center= -1.8D-01, 1.0D+00, 3.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 32.014565 4 C s 149 -30.691714 6 C s 231 15.843394 9 C px 178 -10.473383 7 C py 258 -10.318573 10 N px 233 10.179844 9 C pz 150 9.342714 6 C px 232 8.125631 9 C py 260 -7.791390 10 N pz 311 7.581918 12 O s Vector 106 Occ=0.000000D+00 E= 4.409216D-01 MO Center= 2.1D-01, -7.5D-01, -1.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 34.485674 6 C s 95 -31.316119 4 C s 177 -14.138136 7 C px 123 -11.101290 5 C px 178 10.415480 7 C py 340 -8.189928 13 C py 233 -8.044005 9 C pz 150 7.388834 6 C px 231 -6.812978 9 C px 392 -6.161276 16 H s Vector 107 Occ=0.000000D+00 E= 4.452517D-01 MO Center= 2.6D-03, -5.7D-01, -3.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 7.220644 4 C pz 203 -6.464495 8 O s 177 6.011454 7 C px 44 -5.644713 2 N pz 150 -5.411568 6 C px 259 -4.129317 10 N py 149 -4.062896 6 C s 340 3.946384 13 C py 341 -3.952264 13 C pz 392 3.694478 16 H s Vector 108 Occ=0.000000D+00 E= 4.472865D-01 MO Center= 8.6D-02, -2.8D-01, 8.8D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.664869 4 C s 149 -6.402367 6 C s 177 4.997052 7 C px 232 4.276952 9 C py 124 3.724058 5 C py 382 3.492910 15 H s 179 3.356284 7 C pz 259 -3.326096 10 N py 203 -2.820315 8 O s 341 2.663365 13 C pz Vector 109 Occ=0.000000D+00 E= 4.556349D-01 MO Center= -3.3D-01, 2.8D-01, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.535150 6 C s 95 -9.624762 4 C s 232 -6.778436 9 C py 233 -6.757544 9 C pz 340 6.757634 13 C py 97 -6.451640 4 C py 257 -5.057103 10 N s 178 4.486228 7 C py 231 -4.425247 9 C px 177 -4.133332 7 C px Vector 110 Occ=0.000000D+00 E= 4.582514D-01 MO Center= 2.8D-01, -1.1D-01, 4.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 18.144175 6 C s 95 -13.981902 4 C s 124 -9.572032 5 C py 203 -8.762448 8 O s 233 -7.901499 9 C pz 340 -7.840068 13 C py 177 -6.562780 7 C px 178 6.018303 7 C py 382 -5.542761 15 H s 338 5.079187 13 C s Vector 111 Occ=0.000000D+00 E= 4.676804D-01 MO Center= -4.7D-01, 4.9D-01, -4.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 8.996822 13 C px 231 -8.177805 9 C px 179 5.804331 7 C pz 43 -4.432919 2 N py 177 4.401743 7 C px 68 4.133517 3 O s 95 -4.146756 4 C s 259 -4.137131 10 N py 340 -4.143715 13 C py 258 4.021161 10 N px Vector 112 Occ=0.000000D+00 E= 4.739911D-01 MO Center= -1.2D-01, -2.2D-02, 1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.236412 4 C s 149 -11.039725 6 C s 258 -7.119737 10 N px 150 6.635633 6 C px 42 -6.478255 2 N px 96 6.090206 4 C px 231 6.072415 9 C px 151 -5.507397 6 C py 284 -5.448682 11 O s 123 -5.304924 5 C px Vector 113 Occ=0.000000D+00 E= 4.795827D-01 MO Center= -3.4D-01, 4.1D-01, 3.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.157214 4 C s 232 -9.065936 9 C py 259 8.056359 10 N py 149 -7.993500 6 C s 340 7.350247 13 C py 177 5.522550 7 C px 311 -4.137261 12 O s 338 3.935417 13 C s 43 -3.870723 2 N py 341 3.604840 13 C pz Vector 114 Occ=0.000000D+00 E= 4.845216D-01 MO Center= -7.2D-01, -2.6D-02, -3.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -58.269427 6 C s 95 56.210823 4 C s 231 26.307691 9 C px 340 17.208587 13 C py 178 -16.877808 7 C py 150 11.485702 6 C px 232 10.290294 9 C py 177 9.995371 7 C px 338 -8.672211 13 C s 233 7.755534 9 C pz Vector 115 Occ=0.000000D+00 E= 4.863355D-01 MO Center= 5.4D-01, 1.3D+00, 5.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 178 10.651640 7 C py 95 -9.533054 4 C s 149 8.057304 6 C s 203 -6.935592 8 O s 232 -6.562760 9 C py 123 -4.621497 5 C px 124 4.355974 5 C py 230 -3.969384 9 C s 257 3.665243 10 N s 382 3.200727 15 H s Vector 116 Occ=0.000000D+00 E= 4.951461D-01 MO Center= -1.5D-01, -1.7D-01, -3.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 9.822083 6 C s 95 -7.321529 4 C s 203 6.564264 8 O s 42 -4.471718 2 N px 124 -4.241646 5 C py 177 -4.260161 7 C px 341 -3.908632 13 C pz 340 -3.859408 13 C py 401 -3.813580 17 H s 98 3.645475 4 C pz Vector 117 Occ=0.000000D+00 E= 5.071581D-01 MO Center= -2.6D-01, -4.8D-01, -5.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.042148 2 N py 340 7.028156 13 C py 14 6.555382 1 O s 421 -5.268577 19 H s 95 5.036415 4 C s 97 -4.821733 4 C py 260 4.504524 10 N pz 41 -4.393345 2 N s 149 -3.899527 6 C s 232 -3.610839 9 C py Vector 118 Occ=0.000000D+00 E= 5.113870D-01 MO Center= -4.1D-01, -6.0D-01, -6.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 28.623254 4 C s 149 -28.301802 6 C s 177 11.603746 7 C px 232 10.989940 9 C py 97 10.555198 4 C py 43 -7.808487 2 N py 178 -7.448337 7 C py 233 6.532930 9 C pz 14 -5.267965 1 O s 123 5.212880 5 C px Vector 119 Occ=0.000000D+00 E= 5.182140D-01 MO Center= 1.8D-01, 2.0D-02, -4.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 9.180027 13 C py 97 -6.916970 4 C py 203 -6.546367 8 O s 96 -5.798130 4 C px 68 5.643119 3 O s 41 -5.591887 2 N s 42 5.566709 2 N px 124 5.091826 5 C py 232 -4.865888 9 C py 177 4.786891 7 C px Vector 120 Occ=0.000000D+00 E= 5.345276D-01 MO Center= 2.8D-01, 1.3D+00, 6.1D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 27.858300 4 C s 149 -23.407871 6 C s 257 -18.025369 10 N s 232 15.985816 9 C py 178 -11.070022 7 C py 259 -9.122394 10 N py 311 8.583013 12 O s 233 8.271668 9 C pz 150 6.445005 6 C px 41 -6.370717 2 N s Vector 121 Occ=0.000000D+00 E= 5.429924D-01 MO Center= 8.7D-02, 1.9D-02, 1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 19.386892 4 C s 149 -18.949247 6 C s 257 -10.445197 10 N s 340 8.731103 13 C py 41 8.333830 2 N s 284 6.324490 11 O s 178 -6.222182 7 C py 177 5.971567 7 C px 68 -5.680343 3 O s 232 5.523315 9 C py Vector 122 Occ=0.000000D+00 E= 5.463567D-01 MO Center= -1.8D-01, -6.5D-01, -7.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -39.685039 6 C s 95 39.399814 4 C s 231 12.198439 9 C px 178 -12.020361 7 C py 232 11.745974 9 C py 177 11.571705 7 C px 341 8.418209 13 C pz 365 7.637696 14 O s 233 7.592752 9 C pz 123 6.518296 5 C px Vector 123 Occ=0.000000D+00 E= 5.548002D-01 MO Center= -7.2D-01, -3.1D-01, -2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 21.804945 2 N s 14 -9.325457 1 O s 68 -8.299835 3 O s 257 6.707996 10 N s 95 -6.326057 4 C s 284 -5.870993 11 O s 149 4.541660 6 C s 311 -3.887921 12 O s 96 3.725352 4 C px 341 -3.707016 13 C pz Vector 124 Occ=0.000000D+00 E= 5.583133D-01 MO Center= -1.1D+00, -1.9D-01, -4.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 17.003091 10 N s 41 14.587797 2 N s 232 -10.343151 9 C py 178 7.496699 7 C py 95 -7.366308 4 C s 284 -7.155949 11 O s 97 7.072730 4 C py 339 6.497815 13 C px 68 -5.938249 3 O s 42 -5.051738 2 N px Vector 125 Occ=0.000000D+00 E= 5.732139D-01 MO Center= -3.8D-01, 1.1D+00, -6.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 15.482441 14 O s 149 -13.154445 6 C s 257 11.416481 10 N s 95 10.612230 4 C s 231 8.366405 9 C px 421 -8.240932 19 H s 258 -6.228759 10 N px 284 -6.009467 11 O s 340 -5.405530 13 C py 338 -4.819162 13 C s Vector 126 Occ=0.000000D+00 E= 5.811382D-01 MO Center= -3.8D-01, 3.8D-01, -1.5D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 28.371029 10 N s 41 -17.786159 2 N s 232 -13.122991 9 C py 284 -12.644568 11 O s 311 -10.784879 12 O s 14 10.065708 1 O s 97 -9.383930 4 C py 259 5.548053 10 N py 43 5.096040 2 N py 68 4.402964 3 O s Vector 127 Occ=0.000000D+00 E= 5.996769D-01 MO Center= 3.5D-01, -2.3D-01, 2.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -36.829198 6 C s 95 35.849529 4 C s 41 -16.832671 2 N s 178 -12.464059 7 C py 232 11.589214 9 C py 231 10.976466 9 C px 68 8.629768 3 O s 177 8.146160 7 C px 311 7.806815 12 O s 233 6.203805 9 C pz Vector 128 Occ=0.000000D+00 E= 6.222623D-01 MO Center= 1.1D+00, -2.8D-01, 1.1D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 12.937725 6 C s 95 -11.337995 4 C s 284 6.429923 11 O s 68 -5.857090 3 O s 232 -5.577826 9 C py 14 5.350480 1 O s 43 4.968886 2 N py 311 -4.834027 12 O s 178 4.736205 7 C py 42 -4.641621 2 N px Vector 129 Occ=0.000000D+00 E= 6.377682D-01 MO Center= 5.2D-01, -2.4D-01, 3.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -12.660519 12 O s 149 -12.153216 6 C s 68 12.060289 3 O s 42 9.799638 2 N px 257 9.560774 10 N s 95 9.337075 4 C s 177 7.949432 7 C px 258 7.594722 10 N px 14 -7.409967 1 O s 123 6.155180 5 C px Vector 130 Occ=0.000000D+00 E= 6.441372D-01 MO Center= 7.2D-01, 8.1D-01, 4.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 15.674160 12 O s 284 -11.954049 11 O s 258 -9.605078 10 N px 260 -8.146915 10 N pz 340 -7.655646 13 C py 97 7.059958 4 C py 41 6.209485 2 N s 259 -5.948519 10 N py 232 5.462999 9 C py 401 -4.318101 17 H s Vector 131 Occ=0.000000D+00 E= 6.483496D-01 MO Center= 5.8D-01, -8.8D-01, 1.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.620791 3 O s 150 9.604796 6 C px 42 7.874264 2 N px 14 -6.992712 1 O s 392 -6.439879 16 H s 43 -6.339025 2 N py 41 -6.117563 2 N s 145 -5.607090 6 C s 118 5.572272 5 C s 172 5.467059 7 C s Vector 132 Occ=0.000000D+00 E= 6.636800D-01 MO Center= 5.6D-01, 2.0D-01, -2.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 6.551663 13 C py 257 5.353691 10 N s 95 5.228444 4 C s 149 -5.026264 6 C s 68 -4.779946 3 O s 150 4.787037 6 C px 42 -4.546182 2 N px 41 4.277509 2 N s 311 -3.849441 12 O s 96 3.248683 4 C px Vector 133 Occ=0.000000D+00 E= 6.752955D-01 MO Center= 5.8D-01, -1.5D-01, 9.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 7.581202 11 O s 340 -7.561051 13 C py 257 -6.154337 10 N s 14 -5.790720 1 O s 149 5.183931 6 C s 97 4.954740 4 C py 43 -4.869426 2 N py 68 4.584730 3 O s 232 4.396727 9 C py 42 4.302098 2 N px Vector 134 Occ=0.000000D+00 E= 6.818928D-01 MO Center= 5.4D-02, 3.9D-01, 4.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 26.397822 4 C s 149 -26.296300 6 C s 311 -13.579729 12 O s 284 13.404392 11 O s 68 -11.407972 3 O s 340 11.369757 13 C py 14 11.053727 1 O s 178 -10.321956 7 C py 42 -9.741504 2 N px 258 9.561131 10 N px Vector 135 Occ=0.000000D+00 E= 6.869277D-01 MO Center= 4.5D-01, -1.0D+00, -2.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 16.047111 1 O s 149 14.239437 6 C s 95 -12.884355 4 C s 68 -12.238449 3 O s 42 -10.517984 2 N px 43 9.552750 2 N py 232 -6.481347 9 C py 178 6.364923 7 C py 123 -6.288281 5 C px 97 -5.937945 4 C py Vector 136 Occ=0.000000D+00 E= 6.961438D-01 MO Center= 2.7D-01, -6.1D-01, -1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -17.490001 6 C s 95 16.574576 4 C s 97 8.204892 4 C py 14 -8.111529 1 O s 41 6.095717 2 N s 232 5.889372 9 C py 421 -5.471901 19 H s 178 -5.201125 7 C py 123 4.850030 5 C px 43 -4.653763 2 N py Vector 137 Occ=0.000000D+00 E= 7.003311D-01 MO Center= 1.1D+00, -5.2D-01, 1.8D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.188817 2 N s 149 -6.226003 6 C s 95 6.127037 4 C s 232 5.660683 9 C py 97 4.977135 4 C py 257 -4.830753 10 N s 311 4.047789 12 O s 98 3.886705 4 C pz 233 3.241124 9 C pz 96 3.196704 4 C px Vector 138 Occ=0.000000D+00 E= 7.107281D-01 MO Center= 4.1D-01, 5.2D-01, 3.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.368225 6 C s 95 -9.243395 4 C s 41 -8.102282 2 N s 257 -5.045610 10 N s 97 -4.876668 4 C py 177 -4.746679 7 C px 336 -3.924181 13 C py 68 3.389496 3 O s 284 3.279509 11 O s 340 -3.126511 13 C py Vector 139 Occ=0.000000D+00 E= 7.205179D-01 MO Center= 4.1D-01, -5.8D-01, 1.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 -6.957614 13 C py 41 6.556748 2 N s 95 -6.215437 4 C s 14 -5.833284 1 O s 43 -4.788912 2 N py 311 4.811009 12 O s 97 4.308470 4 C py 258 -4.278247 10 N px 177 -3.896870 7 C px 149 3.641964 6 C s Vector 140 Occ=0.000000D+00 E= 7.235551D-01 MO Center= 1.0D+00, 3.4D-01, 4.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 231 6.124547 9 C px 118 -5.352946 5 C s 177 -4.098648 7 C px 258 -3.957535 10 N px 145 3.522572 6 C s 150 3.515938 6 C px 120 -3.053883 5 C py 147 -3.038390 6 C py 257 3.022934 10 N s 96 2.972821 4 C px Vector 141 Occ=0.000000D+00 E= 7.470501D-01 MO Center= 1.9D-01, -1.4D-01, 1.9D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.640362 4 C s 149 -18.622085 6 C s 340 9.228914 13 C py 257 -8.918668 10 N s 177 7.825895 7 C px 284 5.660555 11 O s 178 -5.557731 7 C py 232 4.674855 9 C py 41 -4.394632 2 N s 258 4.127698 10 N px Vector 142 Occ=0.000000D+00 E= 7.530783D-01 MO Center= 1.0D+00, -3.6D-01, 1.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.684114 1 O s 95 5.526360 4 C s 149 -4.744128 6 C s 42 -4.306394 2 N px 172 -4.233360 7 C s 124 4.003139 5 C py 43 3.685358 2 N py 91 3.680964 4 C s 68 -3.648562 3 O s 147 3.530738 6 C py Vector 143 Occ=0.000000D+00 E= 7.593916D-01 MO Center= 1.3D-02, -4.8D-02, -2.2D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.845839 4 C s 149 -12.698912 6 C s 340 9.317973 13 C py 68 -5.713772 3 O s 14 4.902290 1 O s 42 -4.737117 2 N px 177 3.970523 7 C px 231 3.820678 9 C px 150 3.209189 6 C px 339 -3.204745 13 C px Vector 144 Occ=0.000000D+00 E= 7.774185D-01 MO Center= 7.4D-02, -9.0D-02, -2.8D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.913417 4 C s 149 -14.542351 6 C s 284 8.188826 11 O s 177 8.049131 7 C px 41 -7.367277 2 N s 311 -6.680566 12 O s 340 6.622677 13 C py 258 6.152137 10 N px 260 5.264080 10 N pz 150 -4.728075 6 C px Vector 145 Occ=0.000000D+00 E= 7.900394D-01 MO Center= -2.8D-01, -2.2D-01, 1.6D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.082352 6 C s 95 -6.045969 4 C s 411 -5.769896 18 H s 97 4.928495 4 C py 233 -4.760781 9 C pz 41 4.601419 2 N s 177 -4.540715 7 C px 340 -4.304847 13 C py 339 -3.860476 13 C px 232 -3.796114 9 C py Vector 146 Occ=0.000000D+00 E= 7.981873D-01 MO Center= -1.0D-01, 1.8D-01, -1.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.714248 10 N s 233 4.345158 9 C pz 260 -4.051633 10 N pz 149 -3.996220 6 C s 259 -3.752281 10 N py 338 -3.358698 13 C s 228 -3.317919 9 C py 284 -3.329147 11 O s 341 -3.239863 13 C pz 172 -2.844672 7 C s Vector 147 Occ=0.000000D+00 E= 8.053034D-01 MO Center= 5.5D-01, -6.5D-01, 1.6D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.156320 10 N s 41 4.575372 2 N s 227 4.428635 9 C px 232 -3.388921 9 C py 411 -2.867888 18 H s 93 2.796768 4 C py 172 -2.809633 7 C s 341 2.671374 13 C pz 421 -2.675430 19 H s 231 2.643175 9 C px Vector 148 Occ=0.000000D+00 E= 8.107022D-01 MO Center= 9.0D-01, -7.8D-01, -4.3D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.165079 2 N s 97 6.635167 4 C py 124 -5.547198 5 C py 340 -4.888029 13 C py 381 -4.096413 15 H s 14 -3.703835 1 O s 150 -3.721686 6 C px 123 3.684360 5 C px 232 3.283963 9 C py 151 3.256005 6 C py Vector 149 Occ=0.000000D+00 E= 8.272541D-01 MO Center= 6.3D-01, -5.3D-01, 1.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.393862 10 N s 124 -5.753212 5 C py 381 -4.760434 15 H s 120 -4.195711 5 C py 365 -3.254643 14 O s 41 3.226698 2 N s 382 -3.149948 15 H s 226 3.121897 9 C s 123 3.010050 5 C px 232 -2.838686 9 C py Vector 150 Occ=0.000000D+00 E= 8.313037D-01 MO Center= -1.3D-01, -7.5D-02, -4.7D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.943204 13 C s 257 3.087359 10 N s 227 2.921421 9 C px 172 -2.234242 7 C s 411 -1.920156 18 H s 150 -1.903667 6 C px 253 1.864614 10 N s 120 -1.766007 5 C py 381 -1.697474 15 H s 173 1.626250 7 C px Vector 151 Occ=0.000000D+00 E= 8.450776D-01 MO Center= 8.9D-01, -4.1D-01, -4.1D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 10.154870 6 C px 95 8.888493 4 C s 149 -6.745257 6 C s 146 5.397768 6 C px 392 -5.345229 16 H s 123 -5.275552 5 C px 42 -5.156810 2 N px 145 -5.005057 6 C s 391 -4.801220 16 H s 93 -4.721134 4 C py Vector 152 Occ=0.000000D+00 E= 8.570387D-01 MO Center= 1.6D+00, 4.9D-01, 5.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 9.593985 6 C px 95 8.122493 4 C s 231 8.008612 9 C px 149 -6.496564 6 C s 145 4.783428 6 C s 392 -4.173875 16 H s 391 -4.047104 16 H s 258 -3.475659 10 N px 96 3.247645 4 C px 177 -3.080735 7 C px Vector 153 Occ=0.000000D+00 E= 8.745693D-01 MO Center= 1.2D+00, 7.3D-01, 7.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.470235 10 N s 95 -4.089042 4 C s 150 -3.590357 6 C px 259 -3.016848 10 N py 124 2.956502 5 C py 97 -2.940603 4 C py 149 2.932500 6 C s 258 2.689684 10 N px 228 -2.569704 9 C py 253 2.510100 10 N s Vector 154 Occ=0.000000D+00 E= 8.854059D-01 MO Center= 6.2D-01, 1.1D-01, 4.4D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.889928 6 C s 41 5.388741 2 N s 227 -4.900558 9 C px 365 -4.379534 14 O s 173 -4.319239 7 C px 68 -3.155529 3 O s 95 3.103489 4 C s 229 -2.951940 9 C pz 336 -2.527593 13 C py 97 2.346089 4 C py Vector 155 Occ=0.000000D+00 E= 9.007549D-01 MO Center= 1.4D+00, -7.3D-01, 2.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.069626 6 C s 147 -5.575582 6 C py 119 -5.539436 5 C px 124 -3.987382 5 C py 92 -3.438084 4 C px 284 -3.217702 11 O s 118 -3.151926 5 C s 336 2.978747 13 C py 258 -2.942080 10 N px 174 -2.881995 7 C py Vector 156 Occ=0.000000D+00 E= 9.072957D-01 MO Center= 9.2D-01, -3.4D-01, 6.4D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 12.224664 6 C s 95 -10.726766 4 C s 227 -8.302844 9 C px 118 7.476278 5 C s 257 -6.864533 10 N s 177 -6.643827 7 C px 173 -6.597951 7 C px 147 5.516819 6 C py 91 -5.165857 4 C s 203 5.021731 8 O s Vector 157 Occ=0.000000D+00 E= 9.280723D-01 MO Center= 7.8D-01, 7.3D-01, 4.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.857816 10 N s 226 -7.615821 9 C s 95 -7.206213 4 C s 232 -6.510830 9 C py 149 4.927058 6 C s 311 -4.417034 12 O s 233 -2.959696 9 C pz 97 -2.864213 4 C py 178 2.668993 7 C py 145 2.338864 6 C s Vector 158 Occ=0.000000D+00 E= 9.352768D-01 MO Center= 1.1D+00, -4.3D-01, 7.9D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -16.826977 6 C s 95 16.057323 4 C s 118 10.961484 5 C s 257 7.688600 10 N s 231 7.393305 9 C px 150 7.293581 6 C px 92 -6.527421 4 C px 172 -6.179487 7 C s 226 -5.377922 9 C s 334 -4.712958 13 C s Vector 159 Occ=0.000000D+00 E= 9.474337D-01 MO Center= -8.1D-02, -3.5D-01, -5.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.597849 4 C s 149 -14.261698 6 C s 41 -10.126293 2 N s 118 7.899617 5 C s 92 -7.480298 4 C px 91 5.889166 4 C s 336 5.283442 13 C py 145 -5.256827 6 C s 43 -4.813204 2 N py 178 -4.768042 7 C py Vector 160 Occ=0.000000D+00 E= 9.678478D-01 MO Center= 9.0D-01, 2.4D-01, 4.6D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.997317 4 C s 149 -7.065108 6 C s 91 6.546268 4 C s 172 6.244861 7 C s 41 -5.719446 2 N s 177 5.333421 7 C px 203 -4.913311 8 O s 228 -3.703455 9 C py 226 -3.552044 9 C s 119 3.029877 5 C px Vector 161 Occ=0.000000D+00 E= 9.740182D-01 MO Center= 3.5D-01, -1.2D+00, -2.7D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 9.819482 2 N s 91 -9.020471 4 C s 93 6.916759 4 C py 119 -4.986286 5 C px 334 -4.423540 13 C s 97 4.129247 4 C py 92 -4.011889 4 C px 118 3.757685 5 C s 258 -3.247547 10 N px 145 3.211597 6 C s Vector 162 Occ=0.000000D+00 E= 9.837757D-01 MO Center= 4.1D-01, 4.7D-02, 1.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 12.384745 9 C s 95 8.379500 4 C s 149 -7.137440 6 C s 172 -5.861890 7 C s 173 5.533069 7 C px 91 5.476985 4 C s 232 4.697890 9 C py 257 -4.390077 10 N s 93 4.273687 4 C py 231 4.046453 9 C px Vector 163 Occ=0.000000D+00 E= 9.913882D-01 MO Center= 1.2D+00, 3.9D-02, 2.8D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 173 10.368217 7 C px 95 -9.050605 4 C s 149 7.571374 6 C s 91 -7.287662 4 C s 147 -7.315121 6 C py 203 -6.910938 8 O s 172 6.064130 7 C s 119 -5.996708 5 C px 93 5.861682 4 C py 145 -5.651458 6 C s Vector 164 Occ=0.000000D+00 E= 1.005818D+00 MO Center= 5.6D-02, 7.5D-01, 2.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.056327 6 C s 228 -7.812223 9 C py 118 -6.673871 5 C s 174 6.471222 7 C py 334 -4.998210 13 C s 95 -4.461391 4 C s 149 4.299701 6 C s 92 3.912734 4 C px 229 -3.434289 9 C pz 203 -3.326524 8 O s Vector 165 Occ=0.000000D+00 E= 1.013289D+00 MO Center= 1.1D-01, -1.9D-01, -2.8D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.472379 13 C s 118 -5.528249 5 C s 92 4.781065 4 C px 257 -4.756001 10 N s 232 4.253907 9 C py 93 -3.535687 4 C py 336 -3.333591 13 C py 340 -3.214918 13 C py 339 -3.088991 13 C px 41 -2.976647 2 N s Vector 166 Occ=0.000000D+00 E= 1.019012D+00 MO Center= -2.2D-01, -9.8D-01, -4.1D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -18.276332 6 C s 95 18.121774 4 C s 41 -5.877772 2 N s 177 5.861493 7 C px 178 -5.191892 7 C py 231 5.087407 9 C px 91 4.973028 4 C s 93 -4.328958 4 C py 118 3.652351 5 C s 123 3.657822 5 C px Vector 167 Occ=0.000000D+00 E= 1.027445D+00 MO Center= -6.7D-01, -8.0D-02, 9.0D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -16.495772 6 C s 95 15.605596 4 C s 231 6.379066 9 C px 232 5.227509 9 C py 178 -4.441579 7 C py 177 4.391952 7 C px 97 3.425771 4 C py 98 3.288787 4 C pz 150 3.093215 6 C px 259 -3.041276 10 N py Vector 168 Occ=0.000000D+00 E= 1.030044D+00 MO Center= 1.0D-01, 9.4D-01, 1.2D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 13.770315 6 C s 95 -11.210396 4 C s 257 -7.925404 10 N s 177 -6.645952 7 C px 174 -5.344661 7 C py 203 5.359713 8 O s 340 -4.769796 13 C py 226 4.600182 9 C s 231 -3.640142 9 C px 233 -3.574325 9 C pz Vector 169 Occ=0.000000D+00 E= 1.054881D+00 MO Center= 1.6D-01, 5.9D-01, 6.6D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.498866 7 C s 203 -7.114184 8 O s 174 5.955109 7 C py 227 -4.368279 9 C px 95 3.945861 4 C s 229 -2.845046 9 C pz 175 2.478438 7 C pz 149 -2.389407 6 C s 228 -2.333681 9 C py 145 2.118009 6 C s Vector 170 Occ=0.000000D+00 E= 1.069778D+00 MO Center= -2.3D-01, -9.9D-01, -1.8D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.071785 2 N s 226 7.271122 9 C s 172 -5.824193 7 C s 95 -5.303075 4 C s 149 5.048834 6 C s 68 -4.243184 3 O s 173 3.338392 7 C px 340 3.264519 13 C py 145 2.868613 6 C s 284 2.789896 11 O s Vector 171 Occ=0.000000D+00 E= 1.090875D+00 MO Center= 2.7D-01, 9.6D-01, 3.9D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.612767 10 N s 226 5.976537 9 C s 95 -4.679334 4 C s 334 -4.112467 13 C s 149 3.815680 6 C s 365 -3.586747 14 O s 311 -3.102341 12 O s 145 2.914655 6 C s 228 -2.831162 9 C py 337 -2.693354 13 C pz Vector 172 Occ=0.000000D+00 E= 1.095848D+00 MO Center= 4.8D-01, -5.0D-01, -3.4D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.843226 4 C s 149 -11.045869 6 C s 91 -8.459415 4 C s 334 7.737274 13 C s 41 -7.399540 2 N s 178 -5.236735 7 C py 231 4.001585 9 C px 93 -3.939795 4 C py 120 3.905762 5 C py 232 3.914406 9 C py Vector 173 Occ=0.000000D+00 E= 1.115126D+00 MO Center= 5.7D-01, 6.8D-01, 3.2D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.405125 6 C s 118 -8.104923 5 C s 174 6.399156 7 C py 257 6.367734 10 N s 91 5.910450 4 C s 173 -5.766179 7 C px 227 -4.352858 9 C px 334 -4.251174 13 C s 284 -4.177670 11 O s 340 -4.019753 13 C py Vector 174 Occ=0.000000D+00 E= 1.127422D+00 MO Center= 4.1D-01, -1.7D-01, 2.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 7.992792 5 C s 95 7.471384 4 C s 149 -7.379078 6 C s 91 -5.818212 4 C s 92 -3.765419 4 C px 119 -3.761299 5 C px 41 -3.393221 2 N s 340 3.207274 13 C py 145 -3.129473 6 C s 177 2.815204 7 C px Vector 175 Occ=0.000000D+00 E= 1.139035D+00 MO Center= 7.9D-01, -2.4D-01, 6.3D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 13.454890 6 C s 172 -12.804741 7 C s 226 10.077219 9 C s 118 -9.125589 5 C s 91 8.946953 4 C s 146 -7.987999 6 C px 95 7.552064 4 C s 174 7.004330 7 C py 149 -6.849948 6 C s 334 -6.719289 13 C s Vector 176 Occ=0.000000D+00 E= 1.156455D+00 MO Center= 2.8D-01, 6.3D-01, 1.2D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.956274 4 C s 149 -14.929774 6 C s 172 -11.314684 7 C s 226 9.574621 9 C s 118 -6.179614 5 C s 91 6.029487 4 C s 178 -6.024585 7 C py 173 5.292220 7 C px 231 5.038142 9 C px 227 4.959446 9 C px Vector 177 Occ=0.000000D+00 E= 1.160837D+00 MO Center= -7.5D-02, -4.8D-02, -5.5D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 9.467105 13 C s 227 7.215911 9 C px 172 -6.339576 7 C s 173 4.258677 7 C px 174 -4.188988 7 C py 118 3.881563 5 C s 229 3.745375 9 C pz 145 -3.603208 6 C s 336 3.060208 13 C py 91 -3.022707 4 C s Vector 178 Occ=0.000000D+00 E= 1.191512D+00 MO Center= -2.8D-01, 3.9D-01, -4.4D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 13.308682 9 C s 172 -10.466811 7 C s 334 -5.281423 13 C s 173 4.818660 7 C px 91 4.698355 4 C s 95 -4.667807 4 C s 227 4.475908 9 C px 335 -4.461118 13 C px 149 3.300573 6 C s 118 -3.153105 5 C s Vector 179 Occ=0.000000D+00 E= 1.203923D+00 MO Center= 8.3D-03, -3.1D-01, -9.4D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 6.136360 6 C s 172 -3.992029 7 C s 311 -3.585572 12 O s 91 3.173124 4 C s 149 -3.036742 6 C s 95 3.011186 4 C s 257 2.923582 10 N s 334 -2.924003 13 C s 226 2.861832 9 C s 336 2.827663 13 C py Vector 180 Occ=0.000000D+00 E= 1.214797D+00 MO Center= -9.9D-02, 7.2D-02, -1.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -11.184318 6 C s 118 11.113803 5 C s 120 4.374247 5 C py 92 -3.989852 4 C px 146 4.003621 6 C px 336 3.600127 13 C py 174 -3.201337 7 C py 41 -3.041255 2 N s 253 3.000294 10 N s 172 2.555668 7 C s Vector 181 Occ=0.000000D+00 E= 1.224178D+00 MO Center= -8.9D-02, -5.5D-01, -8.9D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.146981 4 C s 149 -12.852043 6 C s 118 10.760288 5 C s 91 -9.902920 4 C s 145 -8.101002 6 C s 41 -6.507236 2 N s 120 4.992381 5 C py 231 4.725108 9 C px 178 -4.682410 7 C py 226 4.052032 9 C s Vector 182 Occ=0.000000D+00 E= 1.225727D+00 MO Center= -4.8D-01, -5.9D-01, -9.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -10.397827 6 C s 95 9.971231 4 C s 37 -5.388060 2 N s 145 -5.070879 6 C s 177 4.842697 7 C px 118 4.273666 5 C s 340 3.965980 13 C py 14 3.397804 1 O s 41 -3.139017 2 N s 124 3.099528 5 C py Vector 183 Occ=0.000000D+00 E= 1.235943D+00 MO Center= -2.5D-01, 1.5D-01, 1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.806364 4 C s 172 -5.591996 7 C s 149 -5.548374 6 C s 334 4.642336 13 C s 226 3.290874 9 C s 340 3.224181 13 C py 145 3.016658 6 C s 311 -2.994626 12 O s 118 -2.962308 5 C s 365 -2.388623 14 O s Vector 184 Occ=0.000000D+00 E= 1.242335D+00 MO Center= 4.2D-01, 6.3D-01, 5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.902976 4 C s 311 3.472884 12 O s 334 -3.151175 13 C s 95 2.714634 4 C s 149 -2.684086 6 C s 203 -2.615248 8 O s 14 2.600807 1 O s 93 2.574779 4 C py 227 2.522935 9 C px 118 -2.465034 5 C s Vector 185 Occ=0.000000D+00 E= 1.252683D+00 MO Center= 7.3D-01, 8.9D-01, 4.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -14.842982 6 C s 95 14.365337 4 C s 172 -9.109541 7 C s 178 -8.383634 7 C py 232 7.823590 9 C py 257 -4.536529 10 N s 231 4.397220 9 C px 365 4.197490 14 O s 203 4.132622 8 O s 145 3.628872 6 C s Vector 186 Occ=0.000000D+00 E= 1.255048D+00 MO Center= -4.6D-01, -1.2D+00, -3.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.327548 6 C s 118 -9.059351 5 C s 91 8.583610 4 C s 149 -7.196213 6 C s 95 6.133037 4 C s 334 -5.949702 13 C s 37 -4.174286 2 N s 172 -3.690265 7 C s 146 -3.570616 6 C px 231 3.430679 9 C px Vector 187 Occ=0.000000D+00 E= 1.256119D+00 MO Center= -2.7D-01, -1.0D+00, -3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -9.867177 5 C s 91 9.362143 4 C s 145 7.627490 6 C s 172 -3.859244 7 C s 340 3.608783 13 C py 146 -3.456449 6 C px 334 -3.385824 13 C s 120 -3.256183 5 C py 92 3.217181 4 C px 95 3.230475 4 C s Vector 188 Occ=0.000000D+00 E= 1.264846D+00 MO Center= -2.4D-01, -4.9D-01, -3.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 5.803953 9 C s 173 5.118575 7 C px 149 -4.592767 6 C s 227 4.498534 9 C px 95 4.020335 4 C s 177 3.863569 7 C px 92 -3.613896 4 C px 203 -3.360038 8 O s 257 3.310636 10 N s 172 -3.033127 7 C s Vector 189 Occ=0.000000D+00 E= 1.277335D+00 MO Center= 4.4D-01, 2.1D-01, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.862329 6 C s 149 -5.980345 6 C s 95 5.558527 4 C s 118 -5.327262 5 C s 119 -5.016137 5 C px 203 -4.372492 8 O s 174 4.319401 7 C py 68 4.280740 3 O s 120 -4.199084 5 C py 146 -4.059929 6 C px Vector 190 Occ=0.000000D+00 E= 1.279851D+00 MO Center= 8.8D-01, 6.1D-01, 4.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -15.362709 6 C s 95 14.409247 4 C s 231 6.579585 9 C px 14 4.816441 1 O s 178 -4.796153 7 C py 233 4.712137 9 C pz 145 -4.184033 6 C s 179 -4.169279 7 C pz 340 4.014805 13 C py 365 3.831380 14 O s Vector 191 Occ=0.000000D+00 E= 1.287151D+00 MO Center= -1.8D-01, 5.5D-02, 1.8D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.957896 4 C s 149 -14.982792 6 C s 145 8.655688 6 C s 340 6.070227 13 C py 178 -5.303140 7 C py 284 5.061680 11 O s 91 -4.889462 4 C s 257 -4.867669 10 N s 68 3.922409 3 O s 120 -3.891322 5 C py Vector 192 Occ=0.000000D+00 E= 1.305916D+00 MO Center= -5.0D-01, 1.3D-01, -1.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -12.998584 6 C s 95 12.618890 4 C s 226 -7.425212 9 C s 172 6.911271 7 C s 173 -5.562747 7 C px 284 -4.981447 11 O s 231 4.756916 9 C px 227 -4.643363 9 C px 340 4.532174 13 C py 93 4.064180 4 C py Vector 193 Occ=0.000000D+00 E= 1.312644D+00 MO Center= -5.3D-01, 1.4D-01, 7.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -10.235471 6 C s 118 9.772141 5 C s 172 9.144912 7 C s 95 7.243740 4 C s 149 -6.233083 6 C s 257 -6.021878 10 N s 146 5.139941 6 C px 120 4.980731 5 C py 91 -4.945964 4 C s 232 4.022402 9 C py Vector 194 Occ=0.000000D+00 E= 1.313559D+00 MO Center= -3.1D-01, -7.6D-01, -3.3D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.602117 4 C s 149 -8.486418 6 C s 226 -7.380225 9 C s 172 6.761634 7 C s 118 6.319939 5 C s 173 -5.582482 7 C px 68 -5.293681 3 O s 227 -5.215884 9 C px 91 -4.729004 4 C s 253 3.815111 10 N s Vector 195 Occ=0.000000D+00 E= 1.327967D+00 MO Center= 8.3D-02, 6.0D-01, -4.6D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 8.019207 11 O s 311 -7.830981 12 O s 334 -7.675758 13 C s 365 6.747418 14 O s 149 -6.523164 6 C s 95 6.110180 4 C s 258 5.154585 10 N px 172 4.883981 7 C s 254 4.090124 10 N px 256 3.941469 10 N pz Vector 196 Occ=0.000000D+00 E= 1.329517D+00 MO Center= -2.0D-01, 9.5D-02, -7.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -17.752377 6 C s 95 17.591551 4 C s 311 7.203687 12 O s 257 -6.282289 10 N s 178 -5.651751 7 C py 232 5.207276 9 C py 227 4.689149 9 C px 177 4.336912 7 C px 340 4.072070 13 C py 97 3.966090 4 C py Vector 197 Occ=0.000000D+00 E= 1.337183D+00 MO Center= -2.9D-01, -3.1D-01, -1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -8.415323 5 C s 14 8.100414 1 O s 68 -7.454579 3 O s 149 7.024213 6 C s 311 -6.981682 12 O s 92 6.357542 4 C px 226 -6.255213 9 C s 42 -6.158870 2 N px 172 5.944606 7 C s 227 -5.743531 9 C px Vector 198 Occ=0.000000D+00 E= 1.347740D+00 MO Center= 1.1D-01, 2.4D-01, 3.2D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.432890 13 C s 172 6.052851 7 C s 228 5.120638 9 C py 118 -4.616811 5 C s 174 -4.543988 7 C py 41 4.356019 2 N s 92 4.144953 4 C px 253 -3.848686 10 N s 145 -3.811801 6 C s 97 3.684951 4 C py Vector 199 Occ=0.000000D+00 E= 1.359935D+00 MO Center= -8.1D-01, -1.5D-01, -2.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.788060 4 C s 149 -13.126731 6 C s 232 6.234942 9 C py 14 6.134881 1 O s 178 -5.674788 7 C py 118 -5.450337 5 C s 257 -5.387406 10 N s 340 4.569722 13 C py 41 -4.415681 2 N s 43 4.255013 2 N py Vector 200 Occ=0.000000D+00 E= 1.365573D+00 MO Center= 3.5D-01, -5.5D-01, -7.6D-03, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 14.888095 7 C s 227 -9.185494 9 C px 226 -6.517027 9 C s 145 -6.429076 6 C s 334 -6.293331 13 C s 173 -5.446370 7 C px 95 -5.356418 4 C s 149 4.737118 6 C s 254 3.697923 10 N px 14 -3.656597 1 O s Vector 201 Occ=0.000000D+00 E= 1.385958D+00 MO Center= 3.8D-01, 1.3D-01, 8.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 11.703991 5 C s 145 -9.277509 6 C s 172 7.881699 7 C s 226 -5.460443 9 C s 92 -5.338368 4 C px 14 -4.412701 1 O s 120 4.368817 5 C py 146 4.121921 6 C px 311 -3.675477 12 O s 68 3.392425 3 O s Vector 202 Occ=0.000000D+00 E= 1.395611D+00 MO Center= -6.6D-01, 5.8D-02, -4.0D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 7.658402 9 C px 172 -6.052182 7 C s 149 -5.859455 6 C s 68 -5.638760 3 O s 41 5.229959 2 N s 95 5.202849 4 C s 340 4.946714 13 C py 42 -4.770124 2 N px 253 4.710050 10 N s 284 -4.506942 11 O s Vector 203 Occ=0.000000D+00 E= 1.398678D+00 MO Center= -8.5D-02, -5.4D-01, -1.6D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 14.454311 6 C s 118 -9.831573 5 C s 37 8.442331 2 N s 172 -7.366436 7 C s 93 6.812187 4 C py 120 -6.658808 5 C py 41 5.859101 2 N s 146 -5.454148 6 C px 334 -5.296845 13 C s 91 4.727161 4 C s Vector 204 Occ=0.000000D+00 E= 1.411446D+00 MO Center= 6.5D-01, -1.3D-01, -6.0D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.862671 4 C s 334 -5.733000 13 C s 118 4.866152 5 C s 145 -4.888339 6 C s 93 4.408341 4 C py 147 4.250204 6 C py 119 3.198714 5 C px 284 3.213759 11 O s 172 -3.127416 7 C s 38 3.055548 2 N px Vector 205 Occ=0.000000D+00 E= 1.417253D+00 MO Center= -9.9D-03, 8.2D-02, 3.0D-03, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 4.514892 10 N s 334 -4.467488 13 C s 340 -4.095657 13 C py 365 4.042674 14 O s 41 -3.708271 2 N s 172 2.889686 7 C s 145 -2.870023 6 C s 68 2.775026 3 O s 311 -2.723143 12 O s 254 2.647526 10 N px Vector 206 Occ=0.000000D+00 E= 1.437037D+00 MO Center= 2.6D-01, -9.3D-02, 6.0D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 11.375473 13 C s 226 -7.859660 9 C s 14 6.041441 1 O s 93 -5.222338 4 C py 68 -4.821605 3 O s 42 -4.633703 2 N px 43 3.667050 2 N py 91 -3.548868 4 C s 173 -3.526061 7 C px 335 3.453668 13 C px Vector 207 Occ=0.000000D+00 E= 1.446262D+00 MO Center= 1.4D-01, 1.2D+00, 4.5D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 -6.907443 9 C py 91 6.511423 4 C s 334 -6.321981 13 C s 14 5.788487 1 O s 311 -5.703449 12 O s 119 5.539677 5 C px 147 5.285325 6 C py 253 5.242914 10 N s 340 5.212580 13 C py 174 4.899185 7 C py Vector 208 Occ=0.000000D+00 E= 1.464562D+00 MO Center= 6.2D-02, -7.4D-01, -3.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 10.192763 5 C s 92 -4.982664 4 C px 226 -4.832794 9 C s 42 3.839198 2 N px 41 -3.373386 2 N s 68 3.283173 3 O s 120 3.287309 5 C py 257 3.168182 10 N s 147 3.012886 6 C py 91 -2.994880 4 C s Vector 209 Occ=0.000000D+00 E= 1.479903D+00 MO Center= 3.3D-01, -4.2D-01, 3.2D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 10.908150 4 C s 172 -8.127749 7 C s 68 7.201283 3 O s 147 6.720857 6 C py 119 5.892094 5 C px 145 5.665365 6 C s 42 5.155571 2 N px 174 4.891271 7 C py 334 -4.600009 13 C s 284 -4.140367 11 O s Vector 210 Occ=0.000000D+00 E= 1.489404D+00 MO Center= 8.6D-01, -1.1D-01, 2.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 13.384896 4 C px 119 13.379620 5 C px 147 11.332299 6 C py 91 10.978225 4 C s 95 10.230587 4 C s 118 -9.109513 5 C s 172 -8.906698 7 C s 149 -8.809016 6 C s 173 -7.657364 7 C px 336 -7.373356 13 C py Vector 211 Occ=0.000000D+00 E= 1.501413D+00 MO Center= 3.6D-01, -4.8D-01, -1.6D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -8.043859 13 C s 145 7.757319 6 C s 149 -6.887690 6 C s 95 6.693135 4 C s 337 -3.994102 13 C pz 227 -3.462705 9 C px 232 3.253496 9 C py 174 3.098274 7 C py 146 -3.017897 6 C px 228 -2.976869 9 C py Vector 212 Occ=0.000000D+00 E= 1.506296D+00 MO Center= 4.3D-01, -7.7D-01, -3.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 19.006762 13 C s 93 -10.570751 4 C py 91 -8.742047 4 C s 95 8.713399 4 C s 149 -8.551707 6 C s 92 6.401467 4 C px 145 -5.902562 6 C s 120 5.545033 5 C py 336 -4.480197 13 C py 172 -4.405876 7 C s Vector 213 Occ=0.000000D+00 E= 1.520590D+00 MO Center= 1.2D-01, -1.5D-01, 1.5D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 15.243339 9 C s 173 10.936652 7 C px 118 -10.086375 5 C s 172 -9.502884 7 C s 227 7.702225 9 C px 95 6.866481 4 C s 147 -5.723299 6 C py 334 5.544476 13 C s 149 -5.162624 6 C s 92 5.112810 4 C px Vector 214 Occ=0.000000D+00 E= 1.525897D+00 MO Center= 5.1D-02, -1.6D-01, -5.6D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.612606 9 C s 41 7.529465 2 N s 334 -6.610730 13 C s 284 6.431889 11 O s 68 -6.135482 3 O s 336 -5.399753 13 C py 91 -5.084603 4 C s 337 -4.736995 13 C pz 257 -4.191258 10 N s 227 -3.957279 9 C px Vector 215 Occ=0.000000D+00 E= 1.542608D+00 MO Center= 2.2D-01, -1.5D-01, -8.3D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.126392 7 C s 118 5.990491 5 C s 91 -5.820940 4 C s 227 -5.532246 9 C px 334 -5.501333 13 C s 149 -4.786141 6 C s 119 -4.642484 5 C px 95 4.591934 4 C s 150 3.279248 6 C px 92 -3.173482 4 C px Vector 216 Occ=0.000000D+00 E= 1.547977D+00 MO Center= 1.1D-01, 1.2D-01, -4.0D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -9.951238 6 C s 95 9.184896 4 C s 145 8.241663 6 C s 91 6.151387 4 C s 172 -5.760055 7 C s 334 -4.969576 13 C s 118 -4.678195 5 C s 231 3.868979 9 C px 146 -3.660923 6 C px 174 3.584275 7 C py Vector 217 Occ=0.000000D+00 E= 1.553435D+00 MO Center= 2.7D-01, -1.3D-01, 1.9D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 12.645654 13 C s 226 -9.966953 9 C s 93 -7.029725 4 C py 95 5.352626 4 C s 147 5.327457 6 C py 149 -5.245350 6 C s 337 5.233902 13 C pz 335 5.016645 13 C px 173 -4.572986 7 C px 119 4.512572 5 C px Vector 218 Occ=0.000000D+00 E= 1.573045D+00 MO Center= 1.7D-02, -2.6D-01, -9.3D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.009673 9 C s 172 -8.436715 7 C s 118 -8.248368 5 C s 173 7.172073 7 C px 227 6.557792 9 C px 149 6.107154 6 C s 95 -6.060387 4 C s 257 4.117796 10 N s 92 3.053679 4 C px 147 -3.033905 6 C py Vector 219 Occ=0.000000D+00 E= 1.593020D+00 MO Center= 9.1D-01, -3.9D-03, 3.2D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.967276 4 C s 118 -7.847100 5 C s 150 -5.081936 6 C px 172 -4.925235 7 C s 227 4.894379 9 C px 119 4.655410 5 C px 95 -4.197241 4 C s 336 4.048230 13 C py 334 3.905615 13 C s 68 3.680589 3 O s Vector 220 Occ=0.000000D+00 E= 1.608466D+00 MO Center= -3.3D-01, 9.6D-01, -1.5D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.919736 13 C s 145 -7.178804 6 C s 91 -5.624582 4 C s 284 -5.621410 11 O s 227 5.581540 9 C px 173 4.707268 7 C px 257 4.486325 10 N s 118 4.362605 5 C s 149 -3.728023 6 C s 174 -3.697348 7 C py Vector 221 Occ=0.000000D+00 E= 1.615844D+00 MO Center= 8.8D-01, 5.6D-01, 4.6D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 11.916318 4 C s 172 -7.981688 7 C s 227 7.167186 9 C px 336 6.844580 13 C py 95 5.280963 4 C s 41 -4.758699 2 N s 149 -4.662604 6 C s 118 -4.120654 5 C s 401 -4.033803 17 H s 37 -3.158828 2 N s Vector 222 Occ=0.000000D+00 E= 1.631646D+00 MO Center= 1.4D-01, -2.8D-01, 6.2D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -7.774527 9 C s 172 7.538296 7 C s 334 7.014447 13 C s 118 4.090031 5 C s 411 -3.874317 18 H s 149 3.611665 6 C s 146 3.450061 6 C px 145 -3.158446 6 C s 391 -2.777817 16 H s 173 -2.728324 7 C px Vector 223 Occ=0.000000D+00 E= 1.649500D+00 MO Center= 2.3D-01, -2.1D-01, -1.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.790953 6 C s 284 4.295071 11 O s 68 4.013298 3 O s 334 -3.661480 13 C s 258 3.571126 10 N px 150 -3.439603 6 C px 257 -3.273424 10 N s 42 3.197722 2 N px 177 3.108648 7 C px 172 -3.016653 7 C s Vector 224 Occ=0.000000D+00 E= 1.680034D+00 MO Center= 2.2D-01, -5.3D-01, -2.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.748924 6 C s 95 -5.293350 4 C s 91 -4.031723 4 C s 365 -3.566632 14 O s 177 -3.327995 7 C px 226 2.754982 9 C s 150 2.660510 6 C px 336 -2.673596 13 C py 391 -2.567285 16 H s 334 2.282235 13 C s Vector 225 Occ=0.000000D+00 E= 1.702485D+00 MO Center= -1.8D-02, 1.6D-01, -1.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.586370 4 C s 361 -3.112571 14 O s 226 2.866825 9 C s 334 -2.273307 13 C s 149 -2.007455 6 C s 232 1.709852 9 C py 124 -1.666550 5 C py 255 1.674461 10 N py 95 1.562765 4 C s 340 -1.470376 13 C py Vector 226 Occ=0.000000D+00 E= 1.714037D+00 MO Center= -1.6D-01, -1.1D+00, -2.7D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.872297 7 C s 226 -4.768287 9 C s 68 -3.371709 3 O s 381 2.761105 15 H s 124 2.725262 5 C py 123 -2.553487 5 C px 118 -2.401378 5 C s 42 -2.272348 2 N px 340 2.163799 13 C py 14 2.115921 1 O s Vector 227 Occ=0.000000D+00 E= 1.729683D+00 MO Center= 5.0D-01, 1.3D+00, 6.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 10.555393 10 N s 91 8.102292 4 C s 172 -6.801183 7 C s 336 5.208927 13 C py 232 -4.952909 9 C py 253 4.921654 10 N s 311 -4.244923 12 O s 334 -4.073897 13 C s 145 3.868099 6 C s 228 -3.683101 9 C py Vector 228 Occ=0.000000D+00 E= 1.740197D+00 MO Center= -5.9D-01, 6.3D-02, -1.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.245973 6 C s 95 -5.159724 4 C s 411 -4.456097 18 H s 91 3.757985 4 C s 145 3.524769 6 C s 335 -3.537442 13 C px 410 -3.450376 18 H s 150 -3.040438 6 C px 231 -2.923419 9 C px 233 -2.795571 9 C pz Vector 229 Occ=0.000000D+00 E= 1.754624D+00 MO Center= 1.5D-01, -3.6D-01, 1.5D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 4.157768 10 N s 68 4.005447 3 O s 149 -3.857071 6 C s 226 -3.816257 9 C s 95 3.123064 4 C s 120 3.112019 5 C py 311 -3.001879 12 O s 41 -2.942803 2 N s 124 2.914324 5 C py 253 2.889517 10 N s Vector 230 Occ=0.000000D+00 E= 1.783824D+00 MO Center= -3.1D-01, 2.7D-01, 4.8D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.724802 4 C s 149 -4.597761 6 C s 257 -3.973909 10 N s 118 3.665839 5 C s 37 -3.374921 2 N s 232 2.453271 9 C py 92 -2.183069 4 C px 311 2.179709 12 O s 178 -1.961678 7 C py 421 -1.901697 19 H s Vector 231 Occ=0.000000D+00 E= 1.795416D+00 MO Center= -2.0D-01, -1.0D+00, -3.1D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.441954 2 N s 93 4.938701 4 C py 334 -4.798485 13 C s 284 4.640285 11 O s 41 3.598017 2 N s 257 -3.369261 10 N s 92 3.074008 4 C px 97 2.744323 4 C py 14 -2.709047 1 O s 335 -2.507950 13 C px Vector 232 Occ=0.000000D+00 E= 1.809134D+00 MO Center= -1.3D-02, 5.0D-01, 3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.242846 13 C s 91 -8.925362 4 C s 257 -8.784673 10 N s 226 -8.711615 9 C s 95 7.819748 4 C s 41 -7.448610 2 N s 311 7.389870 12 O s 149 -6.403384 6 C s 118 5.647614 5 C s 14 5.128198 1 O s Vector 233 Occ=0.000000D+00 E= 1.815998D+00 MO Center= -1.6D-01, -2.4D-01, -1.1D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 11.063449 9 C s 172 -9.139848 7 C s 41 5.352651 2 N s 91 -4.576855 4 C s 257 -4.205482 10 N s 95 -3.573548 4 C s 173 3.489329 7 C px 227 3.495283 9 C px 149 3.450798 6 C s 228 2.935617 9 C py Vector 234 Occ=0.000000D+00 E= 1.830766D+00 MO Center= -7.0D-01, -1.7D+00, -4.6D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 15.835972 2 N s 226 -9.533327 9 C s 14 -7.319160 1 O s 68 -6.020192 3 O s 95 -5.791442 4 C s 97 5.585254 4 C py 334 5.515228 13 C s 149 4.927431 6 C s 145 -4.385559 6 C s 340 -4.228919 13 C py Vector 235 Occ=0.000000D+00 E= 1.839539D+00 MO Center= -2.8D-01, 1.3D+00, 4.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 12.078023 4 C s 257 -12.039090 10 N s 118 -7.648908 5 C s 284 7.625647 11 O s 253 6.889919 10 N s 334 -6.773047 13 C s 41 -5.869576 2 N s 232 5.612370 9 C py 145 5.139439 6 C s 174 5.133006 7 C py Vector 236 Occ=0.000000D+00 E= 1.854374D+00 MO Center= 8.4D-01, -1.8D-01, 1.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 18.145181 5 C s 145 -15.582098 6 C s 91 -13.807321 4 C s 172 10.694668 7 C s 37 4.166529 2 N s 226 -3.404705 9 C s 95 -3.310442 4 C s 92 -3.192379 4 C px 199 -3.182147 8 O s 119 -2.960482 5 C px Vector 237 Occ=0.000000D+00 E= 1.864286D+00 MO Center= -3.8D-01, 2.1D-01, 1.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -8.737956 10 N s 91 8.095693 4 C s 226 6.899942 9 C s 118 -6.743330 5 C s 14 -5.115306 1 O s 227 -5.098821 9 C px 253 -4.391247 10 N s 232 3.824826 9 C py 255 3.716565 10 N py 145 3.516090 6 C s Vector 238 Occ=0.000000D+00 E= 1.880534D+00 MO Center= -4.1D-02, 6.8D-01, 3.0D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 7.313352 12 O s 284 -5.487802 11 O s 227 -4.704507 9 C px 41 4.673497 2 N s 258 -4.218343 10 N px 173 -4.188080 7 C px 336 -3.908781 13 C py 93 -3.578875 4 C py 257 -3.554277 10 N s 260 -3.302611 10 N pz Vector 239 Occ=0.000000D+00 E= 1.886518D+00 MO Center= -7.2D-02, 1.7D-01, -1.4D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.157487 4 C s 149 -4.637159 6 C s 93 3.661797 4 C py 145 3.666407 6 C s 91 -3.512663 4 C s 172 -3.388229 7 C s 92 -3.216686 4 C px 226 3.230785 9 C s 311 -3.077930 12 O s 336 2.987831 13 C py Vector 240 Occ=0.000000D+00 E= 1.923498D+00 MO Center= -4.8D-01, -1.3D+00, -4.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.015420 1 O s 68 -7.789166 3 O s 42 -5.844692 2 N px 145 -4.419458 6 C s 43 4.356819 2 N py 228 2.977182 9 C py 311 2.866914 12 O s 253 -2.847333 10 N s 64 2.587767 3 O s 284 -2.574307 11 O s Vector 241 Occ=0.000000D+00 E= 1.939947D+00 MO Center= -2.5D-01, -7.2D-01, -9.2D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 12.060425 6 C s 118 -9.155384 5 C s 68 -8.304601 3 O s 14 6.860943 1 O s 334 -6.540890 13 C s 257 6.309764 10 N s 91 6.229510 4 C s 42 -6.165491 2 N px 95 5.699196 4 C s 149 -5.531558 6 C s Vector 242 Occ=0.000000D+00 E= 1.956182D+00 MO Center= 1.5D-01, 1.2D-01, 2.2D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 19.139107 6 C s 118 -16.959322 5 C s 334 -9.495035 13 C s 311 9.061312 12 O s 172 -8.973160 7 C s 93 7.928343 4 C py 41 7.598584 2 N s 284 -7.226229 11 O s 120 -6.846455 5 C py 91 6.440167 4 C s Vector 243 Occ=0.000000D+00 E= 1.973620D+00 MO Center= -3.7D-01, 3.8D-01, 9.5D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.642767 5 C s 172 9.598355 7 C s 145 -9.368285 6 C s 226 -7.222890 9 C s 254 4.508018 10 N px 92 -4.148794 4 C px 284 -4.118211 11 O s 253 3.980547 10 N s 146 3.760711 6 C px 93 -3.536937 4 C py Vector 244 Occ=0.000000D+00 E= 1.995675D+00 MO Center= 4.6D-01, 7.5D-01, 4.5D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.915110 5 C s 149 3.169786 6 C s 255 3.117599 10 N py 227 -3.071861 9 C px 91 -3.045436 4 C s 37 2.861058 2 N s 95 -2.399938 4 C s 380 -2.131118 15 H s 177 -2.067491 7 C px 228 1.995634 9 C py Vector 245 Occ=0.000000D+00 E= 1.997631D+00 MO Center= 7.5D-01, 5.2D-01, 3.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.071131 5 C s 334 -5.304459 13 C s 226 5.181109 9 C s 257 -5.033728 10 N s 336 4.168806 13 C py 93 3.926175 4 C py 145 -3.300470 6 C s 92 -3.278567 4 C px 14 2.871925 1 O s 172 -2.806399 7 C s Vector 246 Occ=0.000000D+00 E= 2.012816D+00 MO Center= -4.9D-01, -3.2D-01, -4.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.658575 13 C s 118 -5.320536 5 C s 228 5.332992 9 C py 226 -5.261393 9 C s 229 3.952107 9 C pz 336 3.609309 13 C py 38 -3.443681 2 N px 365 2.852972 14 O s 14 -2.740108 1 O s 254 -2.679175 10 N px Vector 247 Occ=0.000000D+00 E= 2.029732D+00 MO Center= -1.9D-01, -4.8D-01, -2.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 8.127464 5 C s 334 5.487968 13 C s 226 -4.054616 9 C s 227 3.523850 9 C px 41 3.463130 2 N s 145 -3.173705 6 C s 92 -3.135042 4 C px 14 -3.075868 1 O s 91 -2.902574 4 C s 172 -2.794582 7 C s Vector 248 Occ=0.000000D+00 E= 2.059049D+00 MO Center= -2.8D-01, 1.4D+00, 4.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 -9.157223 9 C px 172 9.028191 7 C s 37 4.754444 2 N s 255 4.685517 10 N py 173 -4.508847 7 C px 334 -4.514547 13 C s 256 3.940203 10 N pz 307 -3.709854 12 O s 253 -3.360250 10 N s 92 3.208245 4 C px Vector 249 Occ=0.000000D+00 E= 2.080961D+00 MO Center= -4.3D-01, -3.9D-01, -6.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.604086 6 C s 226 6.961997 9 C s 172 -6.300785 7 C s 91 -4.909020 4 C s 228 -4.798570 9 C py 92 -4.034964 4 C px 174 3.898671 7 C py 334 -3.820542 13 C s 336 -3.373860 13 C py 10 -3.232831 1 O s Vector 250 Occ=0.000000D+00 E= 2.092959D+00 MO Center= -1.9D-01, -8.3D-01, -2.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 12.758666 7 C s 145 -10.232437 6 C s 226 -8.872139 9 C s 336 8.186320 13 C py 93 8.046145 4 C py 92 -7.263095 4 C px 174 -6.533645 7 C py 118 6.483324 5 C s 38 5.889341 2 N px 228 5.354297 9 C py Vector 251 Occ=0.000000D+00 E= 2.116184D+00 MO Center= -1.3D-01, 9.6D-01, 3.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 4.820821 13 C py 226 -4.254626 9 C s 334 -4.162212 13 C s 91 3.648870 4 C s 253 3.447079 10 N s 257 -3.311327 10 N s 93 3.279327 4 C py 254 3.168713 10 N px 307 -2.833051 12 O s 335 -2.502390 13 C px Vector 252 Occ=0.000000D+00 E= 2.144667D+00 MO Center= 3.2D-01, -3.0D-02, -6.2D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.271246 13 C s 95 4.857442 4 C s 149 -4.579123 6 C s 118 -2.868368 5 C s 93 -2.847937 4 C py 226 -2.848059 9 C s 92 2.056353 4 C px 232 2.008828 9 C py 380 1.915045 15 H s 38 -1.834973 2 N px Vector 253 Occ=0.000000D+00 E= 2.162719D+00 MO Center= 1.2D-01, -1.1D+00, -1.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.876470 7 C s 145 -8.071962 6 C s 37 -7.690250 2 N s 118 7.034168 5 C s 227 -5.121605 9 C px 95 -4.160357 4 C s 146 3.836474 6 C px 120 3.785847 5 C py 149 3.663701 6 C s 226 -3.601289 9 C s Vector 254 Occ=0.000000D+00 E= 2.172749D+00 MO Center= 9.0D-02, 7.3D-01, 2.7D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.772058 7 C s 334 -5.129554 13 C s 227 -4.918943 9 C px 91 4.254432 4 C s 226 -3.630123 9 C s 37 -3.603293 2 N s 173 -3.345585 7 C px 149 3.110003 6 C s 95 -2.991535 4 C s 253 2.199867 10 N s Vector 255 Occ=0.000000D+00 E= 2.184697D+00 MO Center= 1.3D-01, -1.1D+00, -5.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 9.015628 4 C px 118 -7.527546 5 C s 39 4.889153 2 N py 37 4.825754 2 N s 119 4.789699 5 C px 336 -4.062806 13 C py 334 4.017176 13 C s 172 -2.744592 7 C s 93 -2.512421 4 C py 95 2.370574 4 C s Vector 256 Occ=0.000000D+00 E= 2.197285D+00 MO Center= -1.0D-02, 1.5D+00, 4.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.164374 9 C s 253 -8.983203 10 N s 334 -8.095711 13 C s 227 -5.100326 9 C px 145 4.395826 6 C s 174 3.216090 7 C py 280 3.230939 11 O s 118 -2.797552 5 C s 229 -2.786168 9 C pz 149 -2.677201 6 C s Vector 257 Occ=0.000000D+00 E= 2.253563D+00 MO Center= -4.7D-01, -5.4D-01, -5.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.577034 4 C s 37 -4.903869 2 N s 336 4.879544 13 C py 172 -3.528143 7 C s 149 3.388701 6 C s 95 -3.263952 4 C s 380 -3.090356 15 H s 390 2.403573 16 H s 131 -2.325565 5 C d -2 227 2.202211 9 C px Vector 258 Occ=0.000000D+00 E= 2.270586D+00 MO Center= -8.3D-01, -1.9D+00, -6.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 4.024780 9 C s 91 -2.627000 4 C s 253 -2.256853 10 N s 149 1.954220 6 C s 334 -1.927766 13 C s 95 -1.734557 4 C s 336 -1.639106 13 C py 118 1.462756 5 C s 37 1.286817 2 N s 280 1.032932 11 O s Vector 259 Occ=0.000000D+00 E= 2.311337D+00 MO Center= -3.8D-02, 5.0D-01, 2.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.010918 4 C s 149 -4.830039 6 C s 95 4.553199 4 C s 334 -4.020299 13 C s 336 3.933487 13 C py 172 -3.810279 7 C s 253 3.786053 10 N s 228 -3.594839 9 C py 145 3.505967 6 C s 174 3.049594 7 C py Vector 260 Occ=0.000000D+00 E= 2.342619D+00 MO Center= -4.7D-01, 1.0D+00, -2.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 1.771390 13 C py 227 -1.651330 9 C px 172 1.612768 7 C s 363 -1.608956 14 O py 365 1.502804 14 O s 118 1.446050 5 C s 340 -1.447121 13 C py 145 -1.423314 6 C s 258 -1.331276 10 N px 226 -1.287220 9 C s Vector 261 Occ=0.000000D+00 E= 2.379311D+00 MO Center= -3.4D-01, 1.1D-01, -4.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.295734 7 C s 145 -4.789914 6 C s 149 4.230812 6 C s 95 -3.598360 4 C s 228 3.591367 9 C py 253 -3.476957 10 N s 334 3.374999 13 C s 227 -3.248469 9 C px 118 2.686013 5 C s 174 -2.304591 7 C py Vector 262 Occ=0.000000D+00 E= 2.413849D+00 MO Center= -9.0D-01, -2.2D-01, -2.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.355520 13 C s 361 -2.699247 14 O s 227 -2.106147 9 C px 337 -1.940504 13 C pz 172 1.929401 7 C s 91 -1.887594 4 C s 118 1.831711 5 C s 173 -1.748220 7 C px 226 -1.686314 9 C s 149 1.655642 6 C s Vector 263 Occ=0.000000D+00 E= 2.445890D+00 MO Center= 7.7D-01, 5.8D-01, 2.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.845952 13 C s 199 9.235065 8 O s 226 -7.473921 9 C s 91 -6.335813 4 C s 400 -6.210240 17 H s 118 5.205118 5 C s 390 -4.469045 16 H s 228 3.846561 9 C py 380 3.504432 15 H s 162 3.273878 6 C d 2 Vector 264 Occ=0.000000D+00 E= 2.486882D+00 MO Center= -3.6D-01, 5.2D-01, 1.6D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.934495 6 C s 172 2.515112 7 C s 95 -2.477024 4 C s 178 1.613616 7 C py 400 -1.553436 17 H s 232 -1.476189 9 C py 226 -1.422879 9 C s 203 -1.240733 8 O s 231 -1.100117 9 C px 200 1.051658 8 O px Vector 265 Occ=0.000000D+00 E= 2.516792D+00 MO Center= -1.6D-01, 2.3D-01, -7.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 361 7.291603 14 O s 172 -5.279461 7 C s 149 -4.963860 6 C s 199 4.740384 8 O s 420 -4.330626 19 H s 337 4.223058 13 C pz 95 4.031329 4 C s 178 -2.792309 7 C py 364 2.781571 14 O pz 174 -2.744422 7 C py Vector 266 Occ=0.000000D+00 E= 2.546490D+00 MO Center= 1.3D+00, 1.3D+00, 7.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.858946 7 C s 199 -5.716378 8 O s 203 -5.038617 8 O s 95 -4.426333 4 C s 149 4.005963 6 C s 178 3.483796 7 C py 361 3.296019 14 O s 174 3.277320 7 C py 173 3.030614 7 C px 201 2.880174 8 O py Vector 267 Occ=0.000000D+00 E= 2.559105D+00 MO Center= -3.3D-01, 4.7D-01, -8.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.626040 4 C s 149 -7.663407 6 C s 226 6.571934 9 C s 336 -6.152072 13 C py 420 5.754510 19 H s 172 -5.416725 7 C s 199 4.081969 8 O s 92 3.955010 4 C px 253 -3.911182 10 N s 231 3.717411 9 C px Vector 268 Occ=0.000000D+00 E= 2.591961D+00 MO Center= 5.1D-01, 8.2D-01, 1.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.797503 7 C s 91 -6.953520 4 C s 334 5.929834 13 C s 226 -5.563036 9 C s 199 -4.267327 8 O s 400 4.222916 17 H s 420 3.456913 19 H s 361 -2.880049 14 O s 390 -2.596473 16 H s 149 -2.582439 6 C s Vector 269 Occ=0.000000D+00 E= 2.632065D+00 MO Center= 1.6D+00, 1.1D+00, 7.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.670248 7 C s 95 -3.880806 4 C s 390 -3.595738 16 H s 149 3.498970 6 C s 189 3.257589 7 C d 2 162 3.072033 6 C d 2 226 -3.009484 9 C s 200 -2.914157 8 O px 380 2.547066 15 H s 147 -2.371684 6 C py Vector 270 Occ=0.000000D+00 E= 2.701799D+00 MO Center= -5.9D-01, -1.2D+00, -3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.469726 2 N s 10 -5.274511 1 O s 91 -5.177557 4 C s 334 4.902301 13 C s 118 4.635685 5 C s 253 4.291380 10 N s 280 -3.329294 11 O s 12 -3.068327 1 O py 39 -2.698165 2 N py 119 -2.289052 5 C px Vector 271 Occ=0.000000D+00 E= 2.718279D+00 MO Center= -2.0D-01, 8.8D-01, 6.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 -5.886727 12 O s 253 5.601670 10 N s 10 3.207481 1 O s 173 -2.904953 7 C px 255 2.811872 10 N py 257 -2.721650 10 N s 309 2.525953 12 O py 38 -2.488760 2 N px 227 -2.410329 9 C px 310 2.364175 12 O pz Vector 272 Occ=0.000000D+00 E= 2.723053D+00 MO Center= -1.5D+00, -5.6D-01, -3.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 7.629675 2 N s 149 6.234462 6 C s 95 -5.760726 4 C s 64 -5.694682 3 O s 253 -5.621945 10 N s 280 4.947834 11 O s 336 -4.456790 13 C py 65 -3.650006 3 O px 340 -3.204368 13 C py 91 -3.070478 4 C s Vector 273 Occ=0.000000D+00 E= 2.747047D+00 MO Center= -9.9D-01, 9.9D-01, 2.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.676851 4 C s 149 -9.003980 6 C s 172 -5.940906 7 C s 280 -5.905018 11 O s 254 -5.311640 10 N px 307 4.981150 12 O s 334 4.876153 13 C s 118 -4.802385 5 C s 227 4.531298 9 C px 256 -4.054672 10 N pz Vector 274 Occ=0.000000D+00 E= 2.782237D+00 MO Center= -3.2D-01, -1.1D+00, -2.2D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.512596 4 C s 149 -7.477425 6 C s 38 -5.460208 2 N px 10 4.724358 1 O s 64 -4.487918 3 O s 39 4.384537 2 N py 14 3.545413 1 O s 92 3.407380 4 C px 231 3.142539 9 C px 178 -2.943494 7 C py Vector 275 Occ=0.000000D+00 E= 2.822488D+00 MO Center= 1.8D-01, 2.9D-01, 2.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.149897 13 C s 95 -6.520359 4 C s 149 5.716641 6 C s 92 4.515481 4 C px 226 -4.443830 9 C s 39 3.363852 2 N py 91 -3.370112 4 C s 93 -3.371977 4 C py 38 -3.215983 2 N px 10 3.182208 1 O s Vector 276 Occ=0.000000D+00 E= 2.850160D+00 MO Center= -4.9D-02, -6.5D-02, 1.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.813336 10 N s 41 4.776282 2 N s 149 -4.521620 6 C s 334 3.697629 13 C s 95 2.760834 4 C s 226 -2.616560 9 C s 91 -2.243781 4 C s 390 -2.113764 16 H s 14 -2.066301 1 O s 239 -1.883268 9 C d -2 Vector 277 Occ=0.000000D+00 E= 2.866547D+00 MO Center= -6.0D-01, -4.5D-01, -6.4D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.556374 2 N s 257 -6.272827 10 N s 95 3.838604 4 C s 68 -3.813677 3 O s 91 -3.798360 4 C s 149 -3.524250 6 C s 336 -3.323764 13 C py 284 2.836604 11 O s 340 2.512318 13 C py 97 2.446516 4 C py Vector 278 Occ=0.000000D+00 E= 2.928956D+00 MO Center= 1.6D+00, -3.2D-01, 4.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 -3.479910 2 N s 14 3.211344 1 O s 380 -3.223751 15 H s 257 -2.514914 10 N s 334 -2.507098 13 C s 390 -2.171067 16 H s 91 2.084362 4 C s 145 2.093982 6 C s 172 -1.877167 7 C s 146 1.745565 6 C px Vector 279 Occ=0.000000D+00 E= 2.933132D+00 MO Center= 9.2D-01, -4.8D-01, 3.4D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.540284 10 N s 334 -2.683468 13 C s 95 -2.339127 4 C s 41 2.319239 2 N s 284 -2.001492 11 O s 361 1.728514 14 O s 68 -1.553770 3 O s 149 1.437688 6 C s 335 -1.428851 13 C px 243 -1.254897 9 C d 2 Vector 280 Occ=0.000000D+00 E= 3.007677D+00 MO Center= 9.5D-01, 3.9D-01, 3.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.853180 6 C s 95 4.483625 4 C s 226 -4.175454 9 C s 257 2.975181 10 N s 172 2.360537 7 C s 231 2.224671 9 C px 340 2.170763 13 C py 253 2.007882 10 N s 334 1.810434 13 C s 91 -1.728487 4 C s Vector 281 Occ=0.000000D+00 E= 3.011675D+00 MO Center= 7.8D-01, 2.8D-02, -1.5D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.285616 4 C s 149 -4.930310 6 C s 340 3.942197 13 C py 334 3.148146 13 C s 226 -2.908379 9 C s 41 -2.658985 2 N s 14 2.544890 1 O s 173 -2.379843 7 C px 92 2.044970 4 C px 119 2.049401 5 C px Vector 282 Occ=0.000000D+00 E= 3.032914D+00 MO Center= 9.1D-01, -1.2D-01, 1.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.089031 7 C s 226 -4.265308 9 C s 334 -3.976367 13 C s 118 3.884193 5 C s 227 -2.610834 9 C px 173 -2.440487 7 C px 92 -2.398750 4 C px 146 2.409718 6 C px 257 2.252727 10 N s 95 -1.956018 4 C s Vector 283 Occ=0.000000D+00 E= 3.040711D+00 MO Center= 3.3D-01, 1.8D-01, -2.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.979034 13 C s 91 -5.034026 4 C s 145 -5.000914 6 C s 93 -4.193342 4 C py 120 3.016649 5 C py 227 2.428355 9 C px 172 -2.395429 7 C s 118 2.220987 5 C s 336 -2.110957 13 C py 174 -1.970288 7 C py Vector 284 Occ=0.000000D+00 E= 3.124418D+00 MO Center= 1.4D-01, -2.4D-02, 4.8D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.813763 6 C s 95 2.784390 4 C s 227 1.609462 9 C px 361 1.457346 14 O s 256 -1.167280 10 N pz 254 -1.155977 10 N px 231 1.079876 9 C px 336 1.055712 13 C py 90 -1.042645 4 C pz 284 -1.036378 11 O s Vector 285 Occ=0.000000D+00 E= 3.196900D+00 MO Center= 1.0D+00, -4.2D-01, 1.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.411402 7 C s 334 -3.311691 13 C s 146 2.757206 6 C px 199 -2.559478 8 O s 119 -2.455628 5 C px 340 2.365453 13 C py 91 -2.274880 4 C s 232 -2.037643 9 C py 253 1.997006 10 N s 42 -1.780392 2 N px Vector 286 Occ=0.000000D+00 E= 3.212461D+00 MO Center= 1.3D+00, -6.2D-01, 1.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.791345 6 C s 91 4.549767 4 C s 120 -4.342698 5 C py 118 -4.168016 5 C s 146 -3.905207 6 C px 257 2.548331 10 N s 336 2.369892 13 C py 93 2.296631 4 C py 172 -2.112516 7 C s 104 1.828072 4 C d -2 Vector 287 Occ=0.000000D+00 E= 3.242062D+00 MO Center= 9.9D-01, -2.1D-01, 2.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.775224 4 C s 334 -1.982772 13 C s 118 -1.771558 5 C s 257 1.665390 10 N s 145 1.512149 6 C s 93 1.339584 4 C py 361 1.338409 14 O s 120 -1.329820 5 C py 337 1.257210 13 C pz 336 1.218491 13 C py Vector 288 Occ=0.000000D+00 E= 3.293727D+00 MO Center= 3.1D-01, 1.2D-01, 3.5D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.180574 13 C s 226 -4.915904 9 C s 172 3.677112 7 C s 410 -2.839227 18 H s 228 2.765971 9 C py 149 2.586359 6 C s 336 2.383355 13 C py 95 -2.317229 4 C s 174 -1.962610 7 C py 146 1.946713 6 C px Vector 289 Occ=0.000000D+00 E= 3.355323D+00 MO Center= 5.3D-01, -3.4D-01, 9.9D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.037193 13 C s 410 -2.864629 18 H s 145 -2.501272 6 C s 335 -2.343815 13 C px 172 2.205478 7 C s 226 -2.179225 9 C s 37 -1.238279 2 N s 380 1.238597 15 H s 118 1.043909 5 C s 174 -0.991674 7 C py Vector 290 Occ=0.000000D+00 E= 3.385654D+00 MO Center= 1.1D+00, -4.7D-01, 1.8D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 3.021291 5 C s 410 -2.383165 18 H s 91 -1.970700 4 C s 335 -1.789909 13 C px 146 1.773860 6 C px 226 -1.662595 9 C s 145 -1.640657 6 C s 172 1.511906 7 C s 173 -1.401632 7 C px 120 1.269624 5 C py Vector 291 Occ=0.000000D+00 E= 3.398164D+00 MO Center= 3.7D-01, -4.3D-01, 3.8D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.195922 13 C s 336 4.731226 13 C py 145 -4.322751 6 C s 410 -3.705057 18 H s 174 -3.527514 7 C py 226 -3.534818 9 C s 228 3.406241 9 C py 227 3.178884 9 C px 229 2.841864 9 C pz 118 2.599727 5 C s Vector 292 Occ=0.000000D+00 E= 3.429463D+00 MO Center= 6.3D-01, -8.6D-02, 1.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.099303 4 C s 226 -2.784242 9 C s 37 -2.517826 2 N s 253 2.244148 10 N s 185 -1.103344 7 C d -2 97 -1.095706 4 C py 340 1.053179 13 C py 332 1.005787 13 C py 131 -0.989474 5 C d -2 89 -0.976931 4 C py Vector 293 Occ=0.000000D+00 E= 3.437933D+00 MO Center= 7.8D-01, -3.1D-01, 1.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 5.064363 13 C s 149 -3.612070 6 C s 95 3.490403 4 C s 226 -3.143416 9 C s 145 -3.014332 6 C s 93 -2.186486 4 C py 91 -2.072491 4 C s 232 1.899336 9 C py 178 -1.678921 7 C py 162 1.470644 6 C d 2 Vector 294 Occ=0.000000D+00 E= 3.459582D+00 MO Center= 8.8D-01, -2.4D-01, 1.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -4.401613 5 C s 91 4.095289 4 C s 92 2.615641 4 C px 119 2.123275 5 C px 390 1.692878 16 H s 95 1.639369 4 C s 172 -1.508848 7 C s 146 -1.489306 6 C px 149 -1.266164 6 C s 185 1.111234 7 C d -2 Vector 295 Occ=0.000000D+00 E= 3.486588D+00 MO Center= 1.2D+00, -8.4D-01, 8.7D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -4.204800 9 C s 118 3.918270 5 C s 145 3.590582 6 C s 93 3.124022 4 C py 334 -2.906389 13 C s 173 -2.814268 7 C px 336 2.643150 13 C py 92 -2.074208 4 C px 380 -2.078737 15 H s 150 1.709828 6 C px Vector 296 Occ=0.000000D+00 E= 3.501611D+00 MO Center= 7.3D-01, -4.2D-01, 1.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.020218 5 C s 92 -2.932737 4 C px 93 2.698049 4 C py 336 2.635347 13 C py 41 1.796525 2 N s 37 -1.682598 2 N s 39 -1.654488 2 N py 410 -1.652407 18 H s 150 -1.566680 6 C px 119 -1.522541 5 C px Vector 297 Occ=0.000000D+00 E= 3.521448D+00 MO Center= 5.1D-01, -3.7D-02, 1.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -3.579716 4 C s 149 3.298527 6 C s 91 3.257179 4 C s 227 -2.959782 9 C px 173 -2.696828 7 C px 334 -2.624847 13 C s 337 -2.045619 13 C pz 253 -2.016418 10 N s 172 1.819174 7 C s 231 -1.737631 9 C px Vector 298 Occ=0.000000D+00 E= 3.546476D+00 MO Center= 5.1D-01, -3.0D-01, 3.5D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 337 2.406134 13 C pz 118 2.244405 5 C s 334 1.892837 13 C s 199 1.869341 8 O s 145 -1.847650 6 C s 162 1.807309 6 C d 2 131 1.665575 5 C d -2 226 -1.627528 9 C s 104 1.619218 4 C d -2 91 -1.610609 4 C s Vector 299 Occ=0.000000D+00 E= 3.563191D+00 MO Center= 6.2D-01, -1.2D-01, 1.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.135563 4 C s 118 -5.147834 5 C s 172 -3.906452 7 C s 334 3.393542 13 C s 119 2.789270 5 C px 146 -2.272829 6 C px 95 -2.209185 4 C s 92 2.154801 4 C px 149 2.025208 6 C s 410 -1.824988 18 H s Vector 300 Occ=0.000000D+00 E= 3.593343D+00 MO Center= 9.6D-01, -1.1D-01, 2.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.363832 6 C s 172 -3.668587 7 C s 199 3.034603 8 O s 173 -2.533729 7 C px 226 -2.348385 9 C s 253 2.141214 10 N s 41 1.728938 2 N s 124 -1.707748 5 C py 410 1.713126 18 H s 390 -1.652676 16 H s Vector 301 Occ=0.000000D+00 E= 3.613376D+00 MO Center= 1.0D+00, -1.0D-01, 2.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.512561 6 C s 95 4.412033 4 C s 228 -2.949982 9 C py 41 -2.741718 2 N s 174 2.686197 7 C py 172 -2.461095 7 C s 257 2.322964 10 N s 203 -1.712103 8 O s 334 -1.715486 13 C s 177 1.692360 7 C px Vector 302 Occ=0.000000D+00 E= 3.646788D+00 MO Center= 9.1D-01, -3.6D-02, 2.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.169429 6 C s 149 -4.033473 6 C s 95 3.834053 4 C s 172 -2.985995 7 C s 146 -2.710155 6 C px 174 1.824032 7 C py 178 -1.604863 7 C py 123 1.478944 5 C px 227 -1.478276 9 C px 177 1.454179 7 C px Vector 303 Occ=0.000000D+00 E= 3.684425D+00 MO Center= 8.6D-01, -4.1D-01, 8.7D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.537240 4 C s 95 -2.124046 4 C s 118 -2.034476 5 C s 149 1.999596 6 C s 336 1.606598 13 C py 227 1.344940 9 C px 335 -1.335225 13 C px 172 -1.268396 7 C s 410 -1.187044 18 H s 37 -1.099073 2 N s Vector 304 Occ=0.000000D+00 E= 3.691043D+00 MO Center= 3.2D-01, -9.2D-02, -6.5D-03, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.101455 6 C s 95 3.836125 4 C s 227 3.514001 9 C px 91 -3.467210 4 C s 253 3.082967 10 N s 37 2.434631 2 N s 226 -2.277155 9 C s 337 2.228340 13 C pz 365 2.157937 14 O s 172 -2.092465 7 C s Vector 305 Occ=0.000000D+00 E= 3.693823D+00 MO Center= 1.2D+00, -1.4D-01, 2.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 2.908482 4 C px 226 2.868501 9 C s 145 -2.466901 6 C s 336 -2.434514 13 C py 149 2.222075 6 C s 91 1.914224 4 C s 95 -1.808402 4 C s 120 1.709097 5 C py 228 -1.656596 9 C py 93 -1.642230 4 C py Vector 306 Occ=0.000000D+00 E= 3.720272D+00 MO Center= 8.4D-01, -3.7D-01, 1.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -8.014049 6 C s 118 7.306523 5 C s 226 3.962659 9 C s 149 2.964018 6 C s 120 2.784882 5 C py 95 -2.475171 4 C s 146 2.405827 6 C px 91 -2.081982 4 C s 410 -1.637790 18 H s 177 -1.592325 7 C px Vector 307 Occ=0.000000D+00 E= 3.755658D+00 MO Center= 6.3D-01, -4.5D-01, 1.4D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -5.063822 5 C s 95 -5.001397 4 C s 91 4.787963 4 C s 149 4.384585 6 C s 334 -2.323810 13 C s 172 2.163425 7 C s 340 -2.155488 13 C py 41 2.092903 2 N s 226 2.015497 9 C s 231 -1.782927 9 C px Vector 308 Occ=0.000000D+00 E= 3.761406D+00 MO Center= 6.9D-01, -1.9D-01, 1.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 6.054466 6 C s 118 -4.209267 5 C s 172 -2.862480 7 C s 41 2.148239 2 N s 146 -2.092913 6 C px 120 -2.012034 5 C py 257 1.593901 10 N s 174 1.507697 7 C py 337 -1.106100 13 C pz 177 1.047264 7 C px Vector 309 Occ=0.000000D+00 E= 3.767149D+00 MO Center= 3.1D-02, 5.1D-02, -1.4D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 4.041502 13 C py 93 3.526612 4 C py 91 2.916979 4 C s 227 2.812056 9 C px 172 -2.781569 7 C s 92 -2.409744 4 C px 229 2.121489 9 C pz 228 1.866836 9 C py 174 -1.834965 7 C py 120 -1.723683 5 C py Vector 310 Occ=0.000000D+00 E= 3.786898D+00 MO Center= 2.9D-01, -2.2D-01, -1.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.767271 13 C s 226 -5.192901 9 C s 337 3.950705 13 C pz 149 -3.619269 6 C s 410 -3.613259 18 H s 95 3.267247 4 C s 361 2.713946 14 O s 91 -2.211196 4 C s 333 1.939074 13 C pz 231 1.554475 9 C px Vector 311 Occ=0.000000D+00 E= 3.808321D+00 MO Center= 5.2D-01, -6.4D-03, 1.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.608835 5 C s 172 -6.535007 7 C s 92 -5.663147 4 C px 336 4.983860 13 C py 227 3.871331 9 C px 119 -2.899431 5 C px 145 2.188504 6 C s 93 1.963797 4 C py 229 1.895839 9 C pz 226 -1.886291 9 C s Vector 312 Occ=0.000000D+00 E= 3.830690D+00 MO Center= 6.7D-01, -6.5D-01, -3.9D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.280664 4 C s 172 2.733444 7 C s 118 -2.262552 5 C s 334 -1.775943 13 C s 174 -1.723692 7 C py 149 -1.582012 6 C s 147 -1.530519 6 C py 226 -1.535999 9 C s 120 -1.410441 5 C py 410 1.406562 18 H s Vector 313 Occ=0.000000D+00 E= 3.833900D+00 MO Center= 2.9D-01, -1.6D-01, 4.8D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.871666 4 C s 334 -2.969470 13 C s 336 2.790668 13 C py 227 2.436848 9 C px 172 -2.201654 7 C s 93 2.160488 4 C py 410 1.597648 18 H s 41 -1.496814 2 N s 118 -1.442963 5 C s 173 1.136189 7 C px Vector 314 Occ=0.000000D+00 E= 3.855954D+00 MO Center= 7.3D-01, -4.3D-01, 6.2D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -6.850154 9 C s 91 6.704723 4 C s 172 4.194678 7 C s 119 3.223961 5 C px 41 -2.656617 2 N s 227 -2.654031 9 C px 145 -2.430276 6 C s 173 -2.430243 7 C px 92 2.020504 4 C px 147 2.008869 6 C py Vector 315 Occ=0.000000D+00 E= 3.868692D+00 MO Center= 5.6D-01, 4.2D-01, 2.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.107848 7 C s 226 -7.080707 9 C s 145 -6.245348 6 C s 334 5.762821 13 C s 118 4.604823 5 C s 174 -3.806897 7 C py 228 2.990734 9 C py 146 2.410146 6 C px 410 -2.416809 18 H s 92 -2.376129 4 C px Vector 316 Occ=0.000000D+00 E= 3.918942D+00 MO Center= 1.3D+00, 2.1D-01, 3.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.380796 4 C s 172 2.369990 7 C s 334 -2.111610 13 C s 226 -1.677366 9 C s 227 -1.465706 9 C px 118 -1.313091 5 C s 173 -1.234098 7 C px 149 1.160355 6 C s 95 -1.039382 4 C s 120 -0.974153 5 C py Vector 317 Occ=0.000000D+00 E= 3.931085D+00 MO Center= 8.3D-01, -6.3D-03, 1.9D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -6.115525 9 C s 145 -6.080531 6 C s 334 6.037674 13 C s 172 5.823387 7 C s 118 5.652930 5 C s 91 -3.457299 4 C s 174 -3.189943 7 C py 228 2.867858 9 C py 146 2.776656 6 C px 390 -2.737158 16 H s Vector 318 Occ=0.000000D+00 E= 3.964951D+00 MO Center= 8.6D-01, 6.5D-01, 4.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.097398 13 C s 95 3.383146 4 C s 149 -2.944796 6 C s 91 -2.020013 4 C s 172 -1.951700 7 C s 173 1.681429 7 C px 231 1.635170 9 C px 118 1.562825 5 C s 199 -1.557808 8 O s 150 1.385699 6 C px Vector 319 Occ=0.000000D+00 E= 3.981782D+00 MO Center= 2.3D-01, -4.8D-01, -5.3D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.217330 6 C s 95 3.177152 4 C s 334 2.343952 13 C s 172 2.238952 7 C s 145 -1.771447 6 C s 335 1.760022 13 C px 91 -1.749138 4 C s 108 1.500234 4 C d 2 226 -1.250123 9 C s 231 1.187206 9 C px Vector 320 Occ=0.000000D+00 E= 4.012521D+00 MO Center= -2.9D-01, -7.6D-01, -3.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.666193 6 C s 95 2.564181 4 C s 227 2.097335 9 C px 91 1.952646 4 C s 334 1.787534 13 C s 336 1.786901 13 C py 173 1.758473 7 C px 253 1.380037 10 N s 226 -1.347105 9 C s 177 1.239386 7 C px Vector 321 Occ=0.000000D+00 E= 4.013870D+00 MO Center= 9.4D-02, 6.5D-01, 3.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -3.972310 9 C s 95 3.862352 4 C s 149 -3.835683 6 C s 172 3.665817 7 C s 118 2.828963 5 C s 119 -2.133729 5 C px 145 -2.081190 6 C s 91 -1.930129 4 C s 41 -1.908282 2 N s 232 1.896987 9 C py Vector 322 Occ=0.000000D+00 E= 4.035730D+00 MO Center= 2.2D-01, -2.5D-01, -2.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.104666 4 C s 149 -4.102736 6 C s 226 3.745040 9 C s 334 -3.387167 13 C s 162 3.090262 6 C d 2 232 2.887437 9 C py 380 2.369009 15 H s 91 2.327120 4 C s 135 2.265904 5 C d 2 145 2.152324 6 C s Vector 323 Occ=0.000000D+00 E= 4.082642D+00 MO Center= -6.3D-01, 3.2D-01, -9.7D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.696192 13 C s 227 2.788426 9 C px 91 2.338450 4 C s 226 -2.102122 9 C s 253 1.896385 10 N s 229 1.798181 9 C pz 149 1.522462 6 C s 336 1.470095 13 C py 172 -1.458341 7 C s 95 -1.414511 4 C s Vector 324 Occ=0.000000D+00 E= 4.087025D+00 MO Center= 6.8D-01, 2.0D-01, 2.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -3.288911 13 C s 118 3.132416 5 C s 173 -2.795594 7 C px 227 -2.777695 9 C px 147 2.614650 6 C py 95 -2.588326 4 C s 149 2.595531 6 C s 203 2.112290 8 O s 239 1.957001 9 C d -2 340 -1.759992 13 C py Vector 325 Occ=0.000000D+00 E= 4.102540D+00 MO Center= 1.6D+00, -3.9D-01, 2.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 2.560656 6 C s 226 2.108212 9 C s 118 -1.839892 5 C s 172 -1.765208 7 C s 173 1.375936 7 C px 147 -1.163556 6 C py 390 -1.163201 16 H s 380 -1.072551 15 H s 149 -1.025869 6 C s 257 0.968847 10 N s Vector 326 Occ=0.000000D+00 E= 4.112154D+00 MO Center= 1.5D+00, -4.4D-01, 1.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 2.669901 7 C s 145 -2.406068 6 C s 41 1.658746 2 N s 118 1.648238 5 C s 92 -1.606464 4 C px 334 -1.592473 13 C s 380 1.565166 15 H s 93 1.256341 4 C py 226 -1.122976 9 C s 116 1.109154 5 C py Vector 327 Occ=0.000000D+00 E= 4.126374D+00 MO Center= 2.8D-01, 2.1D-01, -8.3D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.896345 6 C s 95 -5.356286 4 C s 334 3.705580 13 C s 227 1.907597 9 C px 340 -1.913400 13 C py 178 1.785953 7 C py 231 -1.750331 9 C px 390 1.656955 16 H s 93 -1.635042 4 C py 177 -1.629462 7 C px Vector 328 Occ=0.000000D+00 E= 4.155563D+00 MO Center= 1.6D+00, -1.5D+00, 4.2D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.329837 6 C s 95 -2.106971 4 C s 334 1.229457 13 C s 253 -1.110561 10 N s 177 -1.104983 7 C px 227 -1.009340 9 C px 93 -0.891580 4 C py 385 -0.877479 15 H pz 97 -0.862094 4 C py 173 -0.845155 7 C px Vector 329 Occ=0.000000D+00 E= 4.168242D+00 MO Center= 8.0D-01, -5.0D-01, 8.8D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.326585 6 C s 95 -2.317331 4 C s 257 -2.245727 10 N s 173 -1.819919 7 C px 227 -1.775747 9 C px 253 -1.716226 10 N s 118 -1.647114 5 C s 226 1.625515 9 C s 177 -1.585489 7 C px 91 1.559521 4 C s Vector 330 Occ=0.000000D+00 E= 4.203762D+00 MO Center= 1.2D+00, 4.5D-01, 4.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 -3.819759 7 C s 91 3.602947 4 C s 226 2.968639 9 C s 334 -2.770968 13 C s 95 -2.701073 4 C s 228 -2.589627 9 C py 257 2.523755 10 N s 37 -2.443408 2 N s 149 2.324850 6 C s 118 -1.898356 5 C s Vector 331 Occ=0.000000D+00 E= 4.242959D+00 MO Center= -2.9D-01, 2.5D-01, -4.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.921020 4 C s 118 -3.164134 5 C s 334 -3.063499 13 C s 149 2.625885 6 C s 95 -2.425339 4 C s 253 2.352226 10 N s 228 -1.911502 9 C py 37 -1.687860 2 N s 145 1.629328 6 C s 172 1.637115 7 C s Vector 332 Occ=0.000000D+00 E= 4.278205D+00 MO Center= 3.9D-01, -1.3D-01, 9.2D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.034468 6 C s 91 2.357760 4 C s 334 -2.215019 13 C s 335 -1.992734 13 C px 41 -1.795990 2 N s 172 -1.599713 7 C s 337 -1.518547 13 C pz 93 1.481024 4 C py 37 1.322384 2 N s 174 1.326312 7 C py Vector 333 Occ=0.000000D+00 E= 4.299669D+00 MO Center= 4.8D-01, 3.9D-01, -8.5D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.017113 7 C s 226 -6.326981 9 C s 91 -3.012655 4 C s 380 2.405985 15 H s 334 2.328098 13 C s 41 2.265145 2 N s 335 2.263173 13 C px 145 -2.068006 6 C s 199 -1.933119 8 O s 95 -1.738858 4 C s Vector 334 Occ=0.000000D+00 E= 4.354717D+00 MO Center= 1.2D+00, 7.0D-01, 4.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.375782 6 C s 95 4.198502 4 C s 145 -3.233162 6 C s 150 2.069431 6 C px 178 -2.024802 7 C py 401 -1.953616 17 H s 203 1.885313 8 O s 118 1.830500 5 C s 231 1.795114 9 C px 162 -1.723740 6 C d 2 Vector 335 Occ=0.000000D+00 E= 4.364992D+00 MO Center= 2.1D-01, -5.6D-01, -1.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.384313 6 C s 118 -6.636939 5 C s 172 -5.780851 7 C s 334 -5.569772 13 C s 226 5.190152 9 C s 91 4.404107 4 C s 174 2.862380 7 C py 146 -2.607413 6 C px 228 -2.558760 9 C py 120 -2.484451 5 C py Vector 336 Occ=0.000000D+00 E= 4.392361D+00 MO Center= 6.1D-01, 3.1D-01, 2.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.444921 6 C s 95 4.556354 4 C s 149 -4.196632 6 C s 118 -3.594973 5 C s 390 -3.023100 16 H s 162 2.776868 6 C d 2 91 2.243407 4 C s 185 -2.058298 7 C d -2 120 -1.953429 5 C py 93 1.894477 4 C py Vector 337 Occ=0.000000D+00 E= 4.418504D+00 MO Center= -7.3D-01, 6.7D-01, -9.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.606419 6 C s 95 5.407183 4 C s 118 -4.654499 5 C s 226 4.528718 9 C s 91 2.820533 4 C s 173 2.488517 7 C px 172 -2.373724 7 C s 334 -2.179713 13 C s 177 1.959394 7 C px 421 -1.891795 19 H s Vector 338 Occ=0.000000D+00 E= 4.428423D+00 MO Center= 8.4D-01, -7.2D-01, -1.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.256236 7 C s 118 4.422489 5 C s 119 -3.725954 5 C px 92 -3.273062 4 C px 145 -3.090981 6 C s 147 -2.838000 6 C py 91 -2.641523 4 C s 336 2.215954 13 C py 226 -2.040222 9 C s 93 1.719229 4 C py Vector 339 Occ=0.000000D+00 E= 4.452315D+00 MO Center= 9.6D-01, -1.3D-01, -8.9D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.317781 4 C s 173 -5.185469 7 C px 226 -4.696220 9 C s 147 4.651281 6 C py 119 3.671684 5 C px 145 3.229172 6 C s 174 2.984804 7 C py 227 -2.870935 9 C px 118 -2.271643 5 C s 92 2.177049 4 C px Vector 340 Occ=0.000000D+00 E= 4.500625D+00 MO Center= -8.9D-01, -1.0D-01, 2.5D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 7.662345 13 C py 91 6.742712 4 C s 93 4.792415 4 C py 95 -3.982052 4 C s 227 3.633654 9 C px 149 3.347130 6 C s 335 -3.219685 13 C px 120 -2.318988 5 C py 172 -2.254918 7 C s 41 2.142546 2 N s Vector 341 Occ=0.000000D+00 E= 4.537750D+00 MO Center= 9.5D-01, 2.4D-01, 3.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.693935 5 C s 145 -4.648206 6 C s 173 -4.475533 7 C px 147 4.069561 6 C py 226 -4.068146 9 C s 172 3.675158 7 C s 227 -3.587487 9 C px 119 2.748346 5 C px 120 2.674461 5 C py 174 2.355359 7 C py Vector 342 Occ=0.000000D+00 E= 4.624960D+00 MO Center= -5.5D-02, -2.1D-01, 1.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 2.954005 4 C px 336 -2.478558 13 C py 119 2.378945 5 C px 173 -2.388470 7 C px 177 -1.814972 7 C px 227 -1.776794 9 C px 258 -1.777207 10 N px 93 -1.717638 4 C py 147 1.578508 6 C py 311 1.575874 12 O s Vector 343 Occ=0.000000D+00 E= 4.657615D+00 MO Center= -1.6D-01, 5.3D-02, 1.6D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.520022 13 C s 145 -2.659800 6 C s 119 2.360137 5 C px 95 -2.228650 4 C s 284 2.180551 11 O s 149 2.152883 6 C s 185 -1.976935 7 C d -2 14 -1.897007 1 O s 227 1.792209 9 C px 93 -1.754748 4 C py Vector 344 Occ=0.000000D+00 E= 4.697773D+00 MO Center= -3.9D-02, -3.5D-01, -3.2D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.433697 6 C s 149 -2.039672 6 C s 95 2.027844 4 C s 336 1.909130 13 C py 231 1.883840 9 C px 390 -1.871022 16 H s 14 1.544910 1 O s 42 -1.540822 2 N px 150 1.402817 6 C px 334 -1.403040 13 C s Vector 345 Occ=0.000000D+00 E= 4.762025D+00 MO Center= 7.3D-01, -8.5D-01, 1.1D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.803709 5 C s 95 5.050082 4 C s 149 -5.006954 6 C s 145 -4.270481 6 C s 91 -4.208176 4 C s 380 -3.728599 15 H s 131 -2.517813 5 C d -2 174 -2.252509 7 C py 178 -2.081478 7 C py 162 -1.945530 6 C d 2 Vector 346 Occ=0.000000D+00 E= 4.898847D+00 MO Center= 3.3D-01, 7.1D-01, 4.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 6.077731 9 C s 253 -4.028739 10 N s 145 -3.047318 6 C s 150 -2.206658 6 C px 91 2.163072 4 C s 334 -2.121286 13 C s 390 2.085106 16 H s 257 -1.976197 10 N s 149 1.821727 6 C s 95 -1.709813 4 C s Vector 347 Occ=0.000000D+00 E= 4.901352D+00 MO Center= -5.3D-01, -9.6D-01, -2.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.892563 4 C s 37 -3.707819 2 N s 95 -3.444242 4 C s 149 3.106219 6 C s 226 -2.713021 9 C s 253 2.605304 10 N s 334 -1.560404 13 C s 89 -1.501957 4 C py 39 -1.429338 2 N py 231 -1.257859 9 C px Vector 348 Occ=0.000000D+00 E= 5.029693D+00 MO Center= -4.6D-01, 7.2D-01, 2.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.121641 9 C s 334 -2.258810 13 C s 91 1.781894 4 C s 145 1.447167 6 C s 253 -1.389522 10 N s 149 1.080115 6 C s 337 -1.012698 13 C pz 118 -0.986713 5 C s 120 -0.969558 5 C py 124 -0.898262 5 C py Vector 349 Occ=0.000000D+00 E= 5.038974D+00 MO Center= -6.5D-01, -1.5D+00, -4.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.716364 4 C s 149 -1.655248 6 C s 226 -1.040696 9 C s 172 0.875042 7 C s 48 0.855429 2 N d 1 53 -0.825070 2 N d 1 37 -0.747459 2 N s 91 0.635594 4 C s 178 -0.597137 7 C py 231 0.581038 9 C px Vector 350 Occ=0.000000D+00 E= 5.052991D+00 MO Center= 6.6D-01, -3.5D-01, 2.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.092648 6 C s 334 -3.924556 13 C s 174 2.125252 7 C py 91 2.108011 4 C s 149 1.788577 6 C s 228 -1.649288 9 C py 226 1.536647 9 C s 172 -1.359381 7 C s 257 1.335560 10 N s 150 1.307207 6 C px Vector 351 Occ=0.000000D+00 E= 5.068446D+00 MO Center= -6.7D-01, -2.1D-01, -3.2D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.012640 9 C s 95 1.954948 4 C s 172 -1.934497 7 C s 149 -1.898376 6 C s 253 -0.832826 10 N s 334 0.810273 13 C s 227 0.801292 9 C px 37 0.742812 2 N s 91 -0.722388 4 C s 92 0.719489 4 C px Vector 352 Occ=0.000000D+00 E= 5.073433D+00 MO Center= -4.0D-01, 1.6D-02, 8.9D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.658395 7 C s 226 -1.210930 9 C s 145 -1.027758 6 C s 410 0.998874 18 H s 227 -0.860876 9 C px 334 -0.851824 13 C s 411 0.730532 18 H s 124 0.697613 5 C py 232 0.664689 9 C py 173 -0.617896 7 C px Vector 353 Occ=0.000000D+00 E= 5.189884D+00 MO Center= 1.2D+00, 1.6D+00, 9.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.539426 4 C s 149 -2.327079 6 C s 340 1.150455 13 C py 198 1.110566 8 O pz 179 -1.094614 7 C pz 311 -0.919498 12 O s 194 -0.889650 8 O pz 233 0.886066 9 C pz 177 0.860419 7 C px 202 -0.843190 8 O pz Vector 354 Occ=0.000000D+00 E= 5.206287D+00 MO Center= 5.2D-01, -1.3D+00, -1.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.164292 5 C s 226 -1.614204 9 C s 14 1.497792 1 O s 145 -1.404934 6 C s 336 1.322079 13 C py 124 -1.314514 5 C py 334 -1.143986 13 C s 332 1.114810 13 C py 68 -1.079368 3 O s 91 1.061700 4 C s Vector 355 Occ=0.000000D+00 E= 5.219866D+00 MO Center= -8.2D-02, -3.1D-01, 2.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.485030 6 C s 95 2.360779 4 C s 231 1.208829 9 C px 233 1.108292 9 C pz 9 0.935911 1 O pz 179 -0.873539 7 C pz 5 -0.762732 1 O pz 178 -0.744458 7 C py 336 -0.660797 13 C py 306 -0.643530 12 O pz Vector 356 Occ=0.000000D+00 E= 5.223636D+00 MO Center= 1.3D-01, -3.1D-01, 1.3D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.517896 4 C s 149 -1.383360 6 C s 311 -1.341751 12 O s 336 1.179175 13 C py 341 1.075680 13 C pz 259 1.042349 10 N py 226 -1.033238 9 C s 143 -0.993530 6 C py 92 -0.952346 4 C px 91 0.934343 4 C s Vector 357 Occ=0.000000D+00 E= 5.228860D+00 MO Center= -3.4D-01, 1.4D-01, 2.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.777480 4 C s 149 -2.728806 6 C s 226 -1.383852 9 C s 336 1.099317 13 C py 91 1.047659 4 C s 178 -0.970648 7 C py 92 -0.953585 4 C px 37 -0.865199 2 N s 9 -0.830542 1 O pz 253 0.805416 10 N s Vector 358 Occ=0.000000D+00 E= 5.239355D+00 MO Center= -8.9D-01, -1.1D+00, -3.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.880069 4 C s 149 -2.748844 6 C s 68 1.664488 3 O s 42 1.409220 2 N px 226 -1.403715 9 C s 91 1.392092 4 C s 336 1.247320 13 C py 232 1.169377 9 C py 177 1.106286 7 C px 124 1.056624 5 C py Vector 359 Occ=0.000000D+00 E= 5.247609D+00 MO Center= -1.5D+00, -9.0D-01, -4.5D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.249632 4 C s 149 -4.255876 6 C s 178 -1.772379 7 C py 68 1.543148 3 O s 232 1.455627 9 C py 118 -1.360084 5 C s 177 1.315359 7 C px 41 -1.289942 2 N s 231 1.295000 9 C px 284 1.282101 11 O s Vector 360 Occ=0.000000D+00 E= 5.262484D+00 MO Center= -1.2D+00, 1.1D+00, 1.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.166802 3 O s 42 1.779656 2 N px 14 -1.299192 1 O s 336 1.038872 13 C py 258 0.967494 10 N px 311 -0.924005 12 O s 41 -0.910593 2 N s 279 0.891215 11 O pz 123 0.870248 5 C px 96 -0.830389 4 C px Vector 361 Occ=0.000000D+00 E= 5.268019D+00 MO Center= -1.6D-01, 1.8D+00, 8.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 2.913366 12 O s 259 -1.871054 10 N py 149 -1.849980 6 C s 260 -1.766352 10 N pz 226 -1.719458 9 C s 95 1.701176 4 C s 253 1.648280 10 N s 284 -1.537696 11 O s 91 1.298625 4 C s 227 1.298641 9 C px Vector 362 Occ=0.000000D+00 E= 5.284439D+00 MO Center= 3.4D-01, -2.1D+00, -3.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.274555 6 C s 95 4.921053 4 C s 14 -3.473966 1 O s 43 -3.019312 2 N py 68 2.361925 3 O s 123 2.004326 5 C px 177 1.835825 7 C px 232 1.832411 9 C py 42 1.816940 2 N px 97 1.800484 4 C py Vector 363 Occ=0.000000D+00 E= 5.317201D+00 MO Center= -7.7D-01, -1.4D+00, -5.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.525140 6 C s 95 -3.154272 4 C s 41 -2.983395 2 N s 68 1.893762 3 O s 37 1.641564 2 N s 104 -1.600668 4 C d -2 380 -1.550760 15 H s 177 -1.376154 7 C px 226 1.370212 9 C s 42 1.272688 2 N px Vector 364 Occ=0.000000D+00 E= 5.337450D+00 MO Center= -4.5D-01, 7.3D-01, 2.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 2.568243 11 O s 258 1.877050 10 N px 257 -1.859729 10 N s 118 1.728248 5 C s 226 -1.632607 9 C s 91 -1.424541 4 C s 340 1.304334 13 C py 93 -1.289499 4 C py 336 -1.245155 13 C py 145 -1.221440 6 C s Vector 365 Occ=0.000000D+00 E= 5.343424D+00 MO Center= -6.7D-01, 7.0D-01, 1.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.787217 4 C s 284 4.180162 11 O s 149 -3.898598 6 C s 257 -3.434858 10 N s 340 3.332955 13 C py 258 2.916067 10 N px 91 2.342090 4 C s 226 2.110989 9 C s 177 2.098779 7 C px 172 -2.079455 7 C s Vector 366 Occ=0.000000D+00 E= 5.390089D+00 MO Center= 1.2D-01, -3.4D-01, 4.8D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 2.001159 10 N s 143 1.946402 6 C py 115 1.796807 5 C px 149 -1.612677 6 C s 169 -1.594567 7 C px 41 -1.585522 2 N s 223 -1.580581 9 C px 88 1.570446 4 C px 95 1.463241 4 C s 173 -1.235620 7 C px Vector 367 Occ=0.000000D+00 E= 5.411342D+00 MO Center= -8.6D-01, 2.2D-01, -1.4D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -2.742025 3 O s 41 2.579080 2 N s 336 -2.121094 13 C py 340 2.129360 13 C py 42 -2.071759 2 N px 91 -1.532593 4 C s 339 1.444074 13 C px 358 -1.260572 14 O px 93 -1.219964 4 C py 412 1.164468 18 H s Vector 368 Occ=0.000000D+00 E= 5.651981D+00 MO Center= -6.1D-01, 5.9D-01, 2.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.041428 13 C s 95 2.884815 4 C s 257 -2.435951 10 N s 41 -2.358600 2 N s 149 -2.370223 6 C s 228 1.983925 9 C py 232 1.731883 9 C py 93 -1.699800 4 C py 255 1.588338 10 N py 50 -1.352590 2 N d -2 Vector 369 Occ=0.000000D+00 E= 5.674463D+00 MO Center= -7.7D-01, 5.4D-01, -1.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.420560 10 N s 149 -1.893574 6 C s 311 -1.900047 12 O s 172 -1.767013 7 C s 231 1.701784 9 C px 173 1.526497 7 C px 95 1.478984 4 C s 227 1.479827 9 C px 54 -1.318268 2 N d 2 266 -1.316748 10 N d -2 Vector 370 Occ=0.000000D+00 E= 5.691142D+00 MO Center= -5.9D-01, -4.1D-01, -1.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.176250 2 N s 93 2.092337 4 C py 39 1.864310 2 N py 172 1.739387 7 C s 255 1.511190 10 N py 50 1.502132 2 N d -2 97 1.475897 4 C py 95 1.404661 4 C s 149 -1.390994 6 C s 257 -1.344537 10 N s Vector 371 Occ=0.000000D+00 E= 5.725907D+00 MO Center= -8.5D-01, 1.3D-01, -1.1D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.713912 9 C s 118 -1.860600 5 C s 334 -1.610391 13 C s 257 -1.581879 10 N s 41 1.532716 2 N s 91 1.530111 4 C s 361 -1.486080 14 O s 341 1.426584 13 C pz 365 1.389823 14 O s 360 -1.370320 14 O pz Vector 372 Occ=0.000000D+00 E= 5.749489D+00 MO Center= -4.6D-01, -9.1D-01, -1.9D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.322481 13 C s 54 2.176859 2 N d 2 108 1.818580 4 C d 2 14 -1.776471 1 O s 311 -1.752347 12 O s 257 1.670767 10 N s 104 1.526504 4 C d -2 226 1.398398 9 C s 68 1.315369 3 O s 335 1.287042 13 C px Vector 373 Occ=0.000000D+00 E= 5.838006D+00 MO Center= 1.6D+00, 1.4D+00, 9.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.167541 4 C s 149 -3.875002 6 C s 199 -3.725146 8 O s 257 -3.041440 10 N s 232 2.600767 9 C py 178 -1.998841 7 C py 334 -1.874985 13 C s 172 1.818092 7 C s 91 1.784477 4 C s 174 1.687335 7 C py Vector 374 Occ=0.000000D+00 E= 6.193934D+00 MO Center= -8.4D-01, -9.0D-03, -1.2D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.016583 4 C s 95 -3.013832 4 C s 149 2.666752 6 C s 336 2.476838 13 C py 37 -1.884151 2 N s 420 -1.616900 19 H s 257 1.470722 10 N s 359 1.376925 14 O py 253 -1.367165 10 N s 340 -1.364312 13 C py Vector 375 Occ=0.000000D+00 E= 6.213573D+00 MO Center= -7.2D-01, 1.0D+00, -1.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.266817 9 C s 334 -2.552281 13 C s 253 -2.533345 10 N s 41 2.441876 2 N s 336 -2.435140 13 C py 95 -2.368275 4 C s 257 2.221376 10 N s 280 2.044700 11 O s 149 2.013141 6 C s 227 -1.893001 9 C px Vector 376 Occ=0.000000D+00 E= 6.246179D+00 MO Center= -8.4D-01, -8.9D-01, -3.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.980793 4 C s 37 2.889593 2 N s 149 -2.839743 6 C s 41 -2.482135 2 N s 91 -2.310685 4 C s 253 -2.176975 10 N s 226 1.916550 9 C s 64 -1.904375 3 O s 10 -1.822712 1 O s 257 1.640719 10 N s Vector 377 Occ=0.000000D+00 E= 6.348379D+00 MO Center= 2.0D+00, 1.5D+00, 1.1D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.724097 6 C s 95 2.523988 4 C s 196 -1.972846 8 O px 185 -1.847624 7 C d -2 162 1.628271 6 C d 2 390 -1.528265 16 H s 227 -1.288300 9 C px 177 1.267978 7 C px 172 1.260962 7 C s 170 -1.146605 7 C py Vector 378 Occ=0.000000D+00 E= 6.504354D+00 MO Center= -7.5D-01, 1.9D+00, 6.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 3.213597 12 O s 280 -2.615316 11 O s 311 -2.467033 12 O s 227 2.040023 9 C px 284 1.838411 11 O s 334 1.700412 13 C s 172 -1.621392 7 C s 254 -1.571581 10 N px 258 1.491295 10 N px 250 -1.482293 10 N px Vector 379 Occ=0.000000D+00 E= 6.519237D+00 MO Center= -9.5D-01, -2.2D+00, -6.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -3.123390 3 O s 334 3.026763 13 C s 10 2.920657 1 O s 118 -2.202741 5 C s 38 -2.052994 2 N px 92 2.042796 4 C px 14 -1.963495 1 O s 68 1.935458 3 O s 34 -1.842412 2 N px 93 -1.554996 4 C py Vector 380 Occ=0.000000D+00 E= 6.931034D+00 MO Center= -3.8D-01, -3.4D+00, -7.9D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.863218 1 O d 1 20 -0.436033 1 O d 0 26 -0.424447 1 O d 1 41 -0.398649 2 N s 73 0.358972 3 O d -1 19 -0.321194 1 O d -1 91 0.283547 4 C s 337 0.257460 13 C pz 365 0.230280 14 O s 18 0.223618 1 O d -2 Vector 381 Occ=0.000000D+00 E= 6.942805D+00 MO Center= -2.8D-01, 2.9D+00, 1.3D+00, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 0.854451 13 C s 318 -0.704125 12 O d 1 257 -0.654356 10 N s 319 -0.605938 12 O d 2 149 0.577851 6 C s 228 0.536346 9 C py 95 -0.436423 4 C s 254 -0.422180 10 N px 316 -0.404656 12 O d -1 323 0.347604 12 O d 1 Vector 382 Occ=0.000000D+00 E= 6.961436D+00 MO Center= -1.7D+00, -2.5D+00, -9.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.559005 6 C s 95 -1.231649 4 C s 73 -0.997203 3 O d -1 92 0.683613 4 C px 336 -0.678133 13 C py 231 -0.674169 9 C px 226 0.621090 9 C s 257 -0.580211 10 N s 178 0.577150 7 C py 118 -0.553170 5 C s Vector 383 Occ=0.000000D+00 E= 6.994351D+00 MO Center= -1.4D+00, 2.1D+00, 1.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.811167 6 C s 340 -0.814346 13 C py 95 -0.723608 4 C s 290 0.628560 11 O d 0 336 -0.620096 13 C py 289 0.529452 11 O d -1 365 -0.524698 14 O s 421 0.496812 19 H s 118 -0.483583 5 C s 97 0.473291 4 C py Vector 384 Occ=0.000000D+00 E= 7.021510D+00 MO Center= -9.5D-01, -1.9D+00, -5.6D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -1.384319 13 C s 41 1.261160 2 N s 93 0.945455 4 C py 118 0.938350 5 C s 257 0.779945 10 N s 226 -0.657437 9 C s 380 -0.636812 15 H s 336 0.590464 13 C py 232 -0.578845 9 C py 74 0.560908 3 O d 0 Vector 385 Occ=0.000000D+00 E= 7.026962D+00 MO Center= 9.3D-02, 1.8D+00, 1.0D+00, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.777934 7 C s 257 1.254322 10 N s 227 -1.173017 9 C px 280 1.046333 11 O s 336 -0.979378 13 C py 229 -0.915893 9 C pz 254 0.916412 10 N px 228 -0.824773 9 C py 226 -0.713109 9 C s 334 -0.697567 13 C s Vector 386 Occ=0.000000D+00 E= 7.041039D+00 MO Center= 1.8D+00, 1.6D+00, 1.2D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 210 0.799153 8 O d 1 208 0.571584 8 O d -1 226 -0.516651 9 C s 215 -0.498099 8 O d 1 311 0.446112 12 O s 211 0.408127 8 O d 2 118 -0.384206 5 C s 213 -0.352814 8 O d -1 172 0.341068 7 C s 38 -0.333163 2 N px Vector 387 Occ=0.000000D+00 E= 7.054884D+00 MO Center= -9.0D-01, -2.2D+00, -7.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.396315 5 C s 172 1.566046 7 C s 227 -1.545623 9 C px 145 -1.450523 6 C s 10 -1.330310 1 O s 38 1.258090 2 N px 64 1.234287 3 O s 91 -1.224244 4 C s 334 -1.194304 13 C s 336 -1.113754 13 C py Vector 388 Occ=0.000000D+00 E= 7.085863D+00 MO Center= -1.3D+00, 1.8D+00, 5.8D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 2.987427 13 C py 226 -2.034656 9 C s 93 1.878911 4 C py 91 1.295461 4 C s 172 1.279042 7 C s 92 -1.241220 4 C px 307 -1.130508 12 O s 118 1.033631 5 C s 335 -0.959640 13 C px 284 -0.936253 11 O s Vector 389 Occ=0.000000D+00 E= 7.105760D+00 MO Center= 1.6D+00, 1.9D+00, 1.2D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 0.806224 5 C s 149 0.729327 6 C s 95 -0.702653 4 C s 209 -0.681540 8 O d 0 208 -0.566790 8 O d -1 334 -0.527238 13 C s 172 0.483644 7 C s 145 -0.480324 6 C s 92 -0.463701 4 C px 214 0.461415 8 O d 0 Vector 390 Occ=0.000000D+00 E= 7.118981D+00 MO Center= -8.8D-01, -2.1D+00, -5.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.721452 1 O d -1 336 -0.654786 13 C py 75 0.596854 3 O d 1 226 0.590799 9 C s 24 -0.508413 1 O d -1 337 -0.503457 13 C pz 91 -0.496006 4 C s 93 -0.483929 4 C py 334 0.444660 13 C s 80 -0.426818 3 O d 1 Vector 391 Occ=0.000000D+00 E= 7.122280D+00 MO Center= -9.8D-01, 1.5D+00, 3.6D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.291735 4 C s 149 -1.266634 6 C s 172 -1.003975 7 C s 226 0.798810 9 C s 118 -0.635787 5 C s 227 0.565114 9 C px 291 0.537150 11 O d 1 178 -0.499255 7 C py 231 0.498888 9 C px 232 0.498682 9 C py Vector 392 Occ=0.000000D+00 E= 7.154351D+00 MO Center= -8.4D-01, 6.8D-01, 1.9D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 1.047867 9 C s 172 -0.931417 7 C s 317 -0.613128 12 O d 0 227 0.603445 9 C px 173 0.516750 7 C px 290 0.436205 11 O d 0 322 0.428731 12 O d 0 336 -0.425994 13 C py 75 0.422733 3 O d 1 334 0.380646 13 C s Vector 393 Occ=0.000000D+00 E= 7.159882D+00 MO Center= -1.0D+00, -1.2D+00, -5.8D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.197831 5 C s 92 -1.037998 4 C px 95 -0.892117 4 C s 149 0.805226 6 C s 334 -0.804966 13 C s 119 -0.741206 5 C px 93 0.683764 4 C py 75 -0.639702 3 O d 1 227 0.619948 9 C px 232 -0.620808 9 C py Vector 394 Occ=0.000000D+00 E= 7.175844D+00 MO Center= -1.0D+00, 7.3D-01, -8.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.443150 13 C s 92 1.779780 4 C px 172 -1.669909 7 C s 118 -1.614778 5 C s 149 -1.498903 6 C s 95 1.411124 4 C s 227 1.417355 9 C px 337 0.959074 13 C pz 119 0.899037 5 C px 93 -0.849741 4 C py Vector 395 Occ=0.000000D+00 E= 7.236860D+00 MO Center= -1.0D+00, 3.5D-01, -2.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 0.806109 9 C px 256 -0.572581 10 N pz 39 -0.563018 2 N py 38 0.559161 2 N px 254 -0.559703 10 N px 255 -0.530258 10 N py 307 0.509673 12 O s 92 -0.494587 4 C px 72 -0.484984 3 O d -2 10 -0.428453 1 O s Vector 396 Occ=0.000000D+00 E= 7.256988D+00 MO Center= -1.0D+00, -4.3D-01, -2.7D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.160419 5 C s 172 1.118749 7 C s 145 -1.008340 6 C s 91 -0.760190 4 C s 68 -0.701999 3 O s 226 -0.643046 9 C s 95 -0.634918 4 C s 149 0.620026 6 C s 284 -0.611290 11 O s 72 0.602003 3 O d -2 Vector 397 Occ=0.000000D+00 E= 7.290549D+00 MO Center= -3.2D-02, -1.2D-01, -7.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.534467 7 C s 226 -2.146618 9 C s 336 1.749146 13 C py 199 -1.507387 8 O s 145 -1.452800 6 C s 118 1.327614 5 C s 228 1.147322 9 C py 203 -1.090376 8 O s 257 1.095505 10 N s 92 -1.043717 4 C px Vector 398 Occ=0.000000D+00 E= 7.311163D+00 MO Center= 1.1D+00, 1.1D+00, 5.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.430639 7 C s 199 -3.044237 8 O s 145 -2.463707 6 C s 149 1.793149 6 C s 201 1.570526 8 O py 203 -1.418515 8 O s 95 -1.315114 4 C s 400 1.207974 17 H s 178 1.178577 7 C py 336 -0.980188 13 C py Vector 399 Occ=0.000000D+00 E= 7.339828D+00 MO Center= -4.3D-01, 1.6D+00, -1.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.283940 9 C s 172 -1.718169 7 C s 365 -1.533279 14 O s 257 -1.488470 10 N s 199 1.421432 8 O s 361 -1.402365 14 O s 255 1.298955 10 N py 254 -1.128775 10 N px 228 1.014616 9 C py 420 0.930041 19 H s Vector 400 Occ=0.000000D+00 E= 7.376374D+00 MO Center= -9.5D-01, -6.9D-01, -7.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.750747 4 C s 41 -2.160229 2 N s 95 1.970429 4 C s 149 -1.846659 6 C s 37 -1.704041 2 N s 253 -1.710219 10 N s 39 -1.524960 2 N py 92 -1.249645 4 C px 172 -1.169957 7 C s 336 1.141776 13 C py Vector 401 Occ=0.000000D+00 E= 7.390215D+00 MO Center= -9.5D-01, 1.7D-01, -1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -2.149275 9 C s 91 2.026130 4 C s 361 -1.930417 14 O s 334 1.800639 13 C s 336 1.720722 13 C py 365 -1.645897 14 O s 257 1.574556 10 N s 149 1.217068 6 C s 364 -1.054367 14 O pz 92 -1.039109 4 C px Vector 402 Occ=0.000000D+00 E= 7.413950D+00 MO Center= -1.2D+00, 5.2D-01, -9.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 2.666627 10 N s 226 -2.542354 9 C s 257 2.477152 10 N s 91 2.318386 4 C s 284 -2.183534 11 O s 336 2.083741 13 C py 41 -1.968691 2 N s 227 1.588064 9 C px 68 1.519335 3 O s 149 -1.443297 6 C s Vector 403 Occ=0.000000D+00 E= 7.442666D+00 MO Center= 5.7D-01, 2.2D+00, 1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -2.974572 12 O s 253 2.805834 10 N s 307 -2.052394 12 O s 255 1.375283 10 N py 258 1.339972 10 N px 284 1.268764 11 O s 260 1.132503 10 N pz 309 1.079343 12 O py 310 1.007653 12 O pz 334 -0.987323 13 C s Vector 404 Occ=0.000000D+00 E= 7.461588D+00 MO Center= -7.5D-01, -2.9D+00, -7.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 5.419481 2 N s 10 -2.333839 1 O s 14 -2.124629 1 O s 149 1.970225 6 C s 95 -1.869065 4 C s 91 -1.751571 4 C s 64 -1.572439 3 O s 12 -1.504988 1 O py 119 -1.154456 5 C px 340 -1.128028 13 C py Vector 405 Occ=0.000000D+00 E= 7.484020D+00 MO Center= -1.4D+00, -2.1D-01, -4.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.829139 1 O s 68 -2.801819 3 O s 284 2.345887 11 O s 38 -2.140455 2 N px 92 2.103702 4 C px 42 -1.965178 2 N px 311 -1.894135 12 O s 280 1.870078 11 O s 254 1.839254 10 N px 64 -1.770174 3 O s Vector 406 Occ=0.000000D+00 E= 7.497589D+00 MO Center= -1.1D-01, 9.2D-01, 5.4D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 2.985819 12 O s 172 -2.619708 7 C s 68 -2.550523 3 O s 334 2.506971 13 C s 118 -2.458928 5 C s 284 -2.263742 11 O s 254 -2.105561 10 N px 14 1.972939 1 O s 92 1.968840 4 C px 307 1.873080 12 O s Vector 407 Occ=0.000000D+00 E= 7.510544D+00 MO Center= -3.5D-02, 9.4D-01, 4.0D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 3.768874 10 N s 14 2.754907 1 O s 95 2.426997 4 C s 68 -2.354928 3 O s 149 -2.103286 6 C s 38 -1.988919 2 N px 42 -1.977770 2 N px 92 1.939851 4 C px 280 -1.749584 11 O s 172 -1.740326 7 C s Vector 408 Occ=0.000000D+00 E= 7.650767D+00 MO Center= 2.0D+00, 1.9D+00, 1.2D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.460447 4 C s 145 2.371239 6 C s 200 2.358784 8 O px 174 2.341625 7 C py 149 -2.314720 6 C s 400 -2.280469 17 H s 334 -1.822632 13 C s 203 -1.672674 8 O s 253 1.586398 10 N s 177 1.531569 7 C px Vector 409 Occ=0.000000D+00 E= 7.713962D+00 MO Center= -8.0D-01, 4.2D-01, -1.7D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 2.239301 14 O s 420 2.136015 19 H s 334 -1.775950 13 C s 363 -1.563909 14 O py 232 1.196264 9 C py 340 -1.200521 13 C py 362 1.075208 14 O px 149 -1.035522 6 C s 231 0.989996 9 C px 364 0.987430 14 O pz Vector 410 Occ=0.000000D+00 E= 2.397846D+01 MO Center= 1.0D+00, -4.4D-01, 1.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.889653 4 C s 149 -1.558265 6 C s 137 1.086973 6 C s 110 1.077197 5 C s 334 -1.064044 13 C s 136 -0.996337 6 C s 109 -0.986292 5 C s 83 0.956773 4 C s 164 0.882551 7 C s 82 -0.876038 4 C s Vector 411 Occ=0.000000D+00 E= 2.421128D+01 MO Center= -1.2D-01, -1.7D-01, -1.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.921194 13 C s 326 1.643484 13 C s 325 -1.490769 13 C s 95 1.028482 4 C s 149 -1.027648 6 C s 83 -1.003624 4 C s 93 -0.950687 4 C py 82 0.911278 4 C s 218 -0.885676 9 C s 217 0.804049 9 C s Vector 412 Occ=0.000000D+00 E= 2.428793D+01 MO Center= 9.9D-01, 2.0D-01, 3.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 164 1.634500 7 C s 163 -1.474526 7 C s 83 -0.938518 4 C s 218 0.928825 9 C s 168 -0.853791 7 C s 82 0.848564 4 C s 95 0.835971 4 C s 217 -0.839001 9 C s 257 -0.768464 10 N s 149 -0.709620 6 C s Vector 413 Occ=0.000000D+00 E= 2.430590D+01 MO Center= 8.0D-01, 2.7D-01, 3.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 1.388928 9 C s 217 -1.256375 9 C s 164 -1.131810 7 C s 163 1.022044 7 C s 137 0.985031 6 C s 83 -0.917219 4 C s 136 -0.892384 6 C s 82 0.829163 4 C s 227 0.661496 9 C px 222 -0.604744 9 C s Vector 414 Occ=0.000000D+00 E= 2.433833D+01 MO Center= 1.3D+00, -1.1D+00, 3.8D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 1.698317 5 C s 109 -1.535351 5 C s 137 -1.124754 6 C s 136 1.017645 6 C s 83 -0.832690 4 C s 149 0.815729 6 C s 82 0.753367 4 C s 114 -0.744848 5 C s 95 -0.691263 4 C s 120 0.621364 5 C py Vector 415 Occ=0.000000D+00 E= 2.453675D+01 MO Center= 3.3D-01, -2.1D-01, -3.2D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 326 1.423131 13 C s 325 -1.273251 13 C s 149 1.168268 6 C s 95 -1.112493 4 C s 137 -0.953522 6 C s 118 -0.917430 5 C s 218 0.879368 9 C s 83 0.857217 4 C s 136 0.853914 6 C s 330 -0.809478 13 C s Vector 416 Occ=0.000000D+00 E= 3.583569D+01 MO Center= -6.6D-01, 3.9D-01, 1.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 245 -1.816656 10 N s 244 1.696660 10 N s 29 -1.416114 2 N s 28 1.322740 2 N s 149 0.902369 6 C s 95 -0.802611 4 C s 257 -0.805388 10 N s 227 -0.656724 9 C px 226 0.544314 9 C s 228 0.529913 9 C py Vector 417 Occ=0.000000D+00 E= 3.585491D+01 MO Center= -6.8D-01, -7.4D-01, -1.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 -1.817618 2 N s 28 1.696799 2 N s 245 1.417300 10 N s 244 -1.322924 10 N s 41 -0.912963 2 N s 118 0.740148 5 C s 93 -0.732924 4 C py 257 0.702588 10 N s 228 -0.631444 9 C py 172 -0.558195 7 C s Vector 418 Occ=0.000000D+00 E= 5.024061D+01 MO Center= -1.0D+00, 5.5D-01, 7.5D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.683061 10 N s 272 1.344365 11 O s 41 1.301516 2 N s 271 -1.287617 11 O s 299 1.191619 12 O s 298 -1.141342 12 O s 56 1.063079 3 O s 55 -1.018249 3 O s 2 0.906908 1 O s 1 -0.868742 1 O s Vector 419 Occ=0.000000D+00 E= 5.025491D+01 MO Center= -8.3D-01, -9.0D-01, -1.7D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.563337 2 N s 2 1.346875 1 O s 1 -1.289745 1 O s 56 1.277688 3 O s 257 -1.283002 10 N s 55 -1.223386 3 O s 299 -1.061485 12 O s 298 1.016344 12 O s 272 -0.882359 11 O s 271 0.844827 11 O s Vector 420 Occ=0.000000D+00 E= 5.027110D+01 MO Center= 1.7D+00, 1.7D+00, 1.0D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 -2.188706 8 O s 190 2.091819 8 O s 199 -1.018750 8 O s 174 0.751546 7 C py 145 0.735951 6 C s 173 0.723995 7 C px 118 -0.708939 5 C s 272 -0.680775 11 O s 271 0.651554 11 O s 334 -0.594828 13 C s Vector 421 Occ=0.000000D+00 E= 5.033796D+01 MO Center= -7.6D-01, 4.6D-01, -1.6D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 353 -2.247123 14 O s 352 2.148009 14 O s 361 -0.954619 14 O s 334 0.465188 13 C s 337 -0.433844 13 C pz 272 -0.430037 11 O s 271 0.410921 11 O s 357 0.396080 14 O s 145 0.360860 6 C s 191 -0.358908 8 O s Vector 422 Occ=0.000000D+00 E= 5.036053D+01 MO Center= -9.2D-01, 4.2D-01, 1.7D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 299 -1.284758 12 O s 272 1.226421 11 O s 298 1.227052 12 O s 271 -1.171309 11 O s 56 -1.119718 3 O s 55 1.069444 3 O s 2 0.974727 1 O s 1 -0.931039 1 O s 311 0.613963 12 O s 280 0.543917 11 O s Vector 423 Occ=0.000000D+00 E= 5.036713D+01 MO Center= -7.8D-01, -7.2D-01, -1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 -1.329267 1 O s 1 1.269505 1 O s 56 1.227407 3 O s 55 -1.172120 3 O s 299 -1.111897 12 O s 298 1.061798 12 O s 272 0.886455 11 O s 271 -0.846491 11 O s 334 -0.829845 13 C s 10 -0.559800 1 O s center of mass -------------- x = -0.04128693 y = 0.02034861 z = 0.00141285 moments of inertia (a.u.) ------------------ 3490.786647182508 -189.886395320312 -441.309988360681 -189.886395320312 1802.569558457280 -877.987226323125 -441.309988360681 -877.987226323125 4102.687812648379 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -52.000000 -52.000000 103.000000 1 1 0 0 2.067471 0.813598 0.813598 0.440275 1 0 1 0 0.254610 -0.693618 -0.693618 1.641847 1 0 0 1 0.611018 0.144557 0.144557 0.321904 2 2 0 0 -62.481539 -357.273506 -357.273506 652.065473 2 1 1 0 -1.739228 -45.790889 -45.790889 89.842549 2 1 0 1 -0.341477 -117.858591 -117.858591 235.375706 2 0 2 0 -94.820422 -780.126744 -780.126744 1465.433067 2 0 1 1 -11.367846 -225.306404 -225.306404 439.244962 2 0 0 2 -67.864411 -187.388799 -187.388799 306.913188 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 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: 428 number of shells: 184 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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: 911 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=pbe0 formula=C6H5N2O6 charge=-1 mult=1 charge = -1.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000012 0.000004 -0.000003 2 N -1.358671 -4.712919 -1.350523 0.000001 0.000029 0.000006 3 O -3.642833 -4.482555 -1.756720 0.000005 -0.000022 -0.000008 4 C 0.034277 -2.546375 -0.707016 0.000023 -0.000020 -0.000072 5 C 2.540952 -2.781649 -0.097487 -0.000020 -0.000032 0.000130 6 C 3.924948 -0.746977 0.808925 -0.000013 -0.000003 -0.000052 7 C 2.715148 1.550099 1.342075 -0.000010 0.000012 0.000030 8 O 4.085262 3.434503 2.393201 0.000004 -0.000006 0.000001 9 C 0.166824 1.858403 0.783691 0.000022 -0.000001 -0.000033 10 N -1.170499 4.061872 1.345338 0.000016 0.000010 0.000018 11 O -3.296706 4.306037 0.350405 -0.000036 -0.000017 -0.000013 12 O -0.292579 5.686942 2.763264 0.000024 -0.000020 -0.000010 13 C -1.269395 -0.056085 -0.744821 -0.000023 0.000077 0.000033 14 O -1.552905 0.764490 -3.324260 0.000017 0.000008 -0.000003 15 H 3.402520 -4.626347 -0.286612 0.000007 0.000012 -0.000027 16 H 5.920089 -0.946331 1.232462 0.000009 -0.000001 0.000002 17 H 5.776222 2.803952 2.576316 -0.000003 0.000005 -0.000003 18 H -3.163777 -0.260443 0.048185 0.000008 -0.000028 0.000007 19 H -2.665126 2.199133 -3.202388 -0.000019 -0.000006 -0.000007 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.02 | 22.09 | ---------------------------------------- | WALL | 0.02 | 24.67 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 18 -791.76719514 -1.4D-07 0.00004 0.00001 0.00041 0.00167 2254.1 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 1.24059 -0.00001 2 Stretch 2 3 1.23373 -0.00001 3 Stretch 2 4 1.40490 -0.00000 4 Stretch 4 5 1.37079 0.00000 5 Stretch 4 13 1.48759 0.00002 6 Stretch 5 6 1.38771 -0.00001 7 Stretch 5 15 1.08203 -0.00000 8 Stretch 6 7 1.40251 0.00001 9 Stretch 6 16 1.08445 0.00001 10 Stretch 7 8 1.35257 -0.00000 11 Stretch 7 9 1.39012 -0.00001 12 Stretch 8 17 0.95991 -0.00001 13 Stretch 9 10 1.39598 -0.00003 14 Stretch 9 13 1.50275 -0.00002 15 Stretch 10 11 1.24893 0.00004 16 Stretch 10 12 1.23221 -0.00001 17 Stretch 13 14 1.44022 0.00001 18 Stretch 13 18 1.09212 -0.00000 19 Stretch 14 19 0.96277 0.00001 20 Bend 1 2 3 122.11199 -0.00001 21 Bend 1 2 4 119.48196 -0.00000 22 Bend 2 4 5 119.38195 0.00000 23 Bend 2 4 13 118.44679 0.00000 24 Bend 3 2 4 118.40109 0.00002 25 Bend 4 5 6 121.43695 -0.00000 26 Bend 4 5 15 117.89872 0.00000 27 Bend 4 13 9 110.82037 -0.00000 28 Bend 4 13 14 109.15620 0.00000 29 Bend 4 13 18 109.43847 -0.00001 30 Bend 5 4 13 122.16646 -0.00000 31 Bend 5 6 7 120.07191 0.00000 32 Bend 5 6 16 120.64835 -0.00000 33 Bend 6 5 15 120.63520 0.00000 34 Bend 6 7 8 118.49091 0.00000 35 Bend 6 7 9 120.11684 -0.00000 36 Bend 7 6 16 119.15241 -0.00000 37 Bend 7 8 17 106.55470 0.00000 38 Bend 7 9 10 122.99363 -0.00001 39 Bend 7 9 13 121.72916 0.00001 40 Bend 8 7 9 121.39184 0.00000 41 Bend 9 10 11 116.95916 -0.00000 42 Bend 9 10 12 121.42922 -0.00002 43 Bend 9 13 14 111.07269 -0.00000 44 Bend 9 13 18 108.91517 0.00001 45 Bend 10 9 13 114.91824 -0.00000 46 Bend 11 10 12 121.61141 0.00002 47 Bend 13 14 19 103.76509 0.00000 48 Bend 14 13 18 107.36199 0.00000 49 Torsion 1 2 4 5 -3.15991 -0.00000 50 Torsion 1 2 4 13 176.06112 0.00000 51 Torsion 2 4 5 6 -173.02657 -0.00001 52 Torsion 2 4 5 15 5.02164 0.00001 53 Torsion 2 4 13 9 160.91598 0.00000 54 Torsion 2 4 13 14 -76.44674 0.00000 55 Torsion 2 4 13 18 40.78487 -0.00000 56 Torsion 3 2 4 5 176.04751 -0.00000 57 Torsion 3 2 4 13 -4.73145 0.00000 58 Torsion 4 5 6 7 5.91444 0.00001 59 Torsion 4 5 6 16 -178.22230 0.00001 60 Torsion 4 13 9 7 20.71103 -0.00000 61 Torsion 4 13 9 10 -165.97386 0.00000 62 Torsion 4 13 14 19 169.82275 -0.00001 63 Torsion 5 4 13 9 -19.88586 0.00001 64 Torsion 5 4 13 14 102.75141 0.00001 65 Torsion 5 4 13 18 -140.01697 0.00000 66 Torsion 5 6 7 8 175.30572 -0.00000 67 Torsion 5 6 7 9 -4.92668 -0.00000 68 Torsion 6 5 4 13 7.78254 -0.00002 69 Torsion 6 7 8 17 0.70721 0.00000 70 Torsion 6 7 9 10 177.71568 -0.00001 71 Torsion 6 7 9 13 -9.51540 -0.00000 72 Torsion 7 6 5 15 -172.08079 -0.00001 73 Torsion 7 9 10 11 167.12722 0.00001 74 Torsion 7 9 10 12 -13.03975 0.00001 75 Torsion 7 9 13 14 -100.80629 0.00000 76 Torsion 7 9 13 18 141.15375 -0.00001 77 Torsion 8 7 6 16 -0.61929 -0.00000 78 Torsion 8 7 9 10 -2.52359 -0.00001 79 Torsion 8 7 9 13 170.24533 -0.00000 80 Torsion 9 7 6 16 179.14831 -0.00000 81 Torsion 9 7 8 17 -179.05730 0.00000 82 Torsion 9 13 14 19 -67.69123 -0.00001 83 Torsion 10 9 13 14 72.50882 0.00000 84 Torsion 10 9 13 18 -45.53114 -0.00001 85 Torsion 11 10 9 13 -6.09331 0.00001 86 Torsion 12 10 9 13 173.73972 0.00000 87 Torsion 13 4 5 15 -174.16925 0.00000 88 Torsion 15 5 6 16 3.78246 -0.00001 89 Torsion 18 13 14 19 51.28556 0.00000 ---------------------- Optimization converged ---------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 18 -791.76719514 -1.4D-07 0.00004 0.00001 0.00041 0.00167 2254.1 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 1.24059 -0.00001 2 Stretch 2 3 1.23373 -0.00001 3 Stretch 2 4 1.40490 -0.00000 4 Stretch 4 5 1.37079 0.00000 5 Stretch 4 13 1.48759 0.00002 6 Stretch 5 6 1.38771 -0.00001 7 Stretch 5 15 1.08203 -0.00000 8 Stretch 6 7 1.40251 0.00001 9 Stretch 6 16 1.08445 0.00001 10 Stretch 7 8 1.35257 -0.00000 11 Stretch 7 9 1.39012 -0.00001 12 Stretch 8 17 0.95991 -0.00001 13 Stretch 9 10 1.39598 -0.00003 14 Stretch 9 13 1.50275 -0.00002 15 Stretch 10 11 1.24893 0.00004 16 Stretch 10 12 1.23221 -0.00001 17 Stretch 13 14 1.44022 0.00001 18 Stretch 13 18 1.09212 -0.00000 19 Stretch 14 19 0.96277 0.00001 20 Bend 1 2 3 122.11199 -0.00001 21 Bend 1 2 4 119.48196 -0.00000 22 Bend 2 4 5 119.38195 0.00000 23 Bend 2 4 13 118.44679 0.00000 24 Bend 3 2 4 118.40109 0.00002 25 Bend 4 5 6 121.43695 -0.00000 26 Bend 4 5 15 117.89872 0.00000 27 Bend 4 13 9 110.82037 -0.00000 28 Bend 4 13 14 109.15620 0.00000 29 Bend 4 13 18 109.43847 -0.00001 30 Bend 5 4 13 122.16646 -0.00000 31 Bend 5 6 7 120.07191 0.00000 32 Bend 5 6 16 120.64835 -0.00000 33 Bend 6 5 15 120.63520 0.00000 34 Bend 6 7 8 118.49091 0.00000 35 Bend 6 7 9 120.11684 -0.00000 36 Bend 7 6 16 119.15241 -0.00000 37 Bend 7 8 17 106.55470 0.00000 38 Bend 7 9 10 122.99363 -0.00001 39 Bend 7 9 13 121.72916 0.00001 40 Bend 8 7 9 121.39184 0.00000 41 Bend 9 10 11 116.95916 -0.00000 42 Bend 9 10 12 121.42922 -0.00002 43 Bend 9 13 14 111.07269 -0.00000 44 Bend 9 13 18 108.91517 0.00001 45 Bend 10 9 13 114.91824 -0.00000 46 Bend 11 10 12 121.61141 0.00002 47 Bend 13 14 19 103.76509 0.00000 48 Bend 14 13 18 107.36199 0.00000 49 Torsion 1 2 4 5 -3.15991 -0.00000 50 Torsion 1 2 4 13 176.06112 0.00000 51 Torsion 2 4 5 6 -173.02657 -0.00001 52 Torsion 2 4 5 15 5.02164 0.00001 53 Torsion 2 4 13 9 160.91598 0.00000 54 Torsion 2 4 13 14 -76.44674 0.00000 55 Torsion 2 4 13 18 40.78487 -0.00000 56 Torsion 3 2 4 5 176.04751 -0.00000 57 Torsion 3 2 4 13 -4.73145 0.00000 58 Torsion 4 5 6 7 5.91444 0.00001 59 Torsion 4 5 6 16 -178.22230 0.00001 60 Torsion 4 13 9 7 20.71103 -0.00000 61 Torsion 4 13 9 10 -165.97386 0.00000 62 Torsion 4 13 14 19 169.82275 -0.00001 63 Torsion 5 4 13 9 -19.88586 0.00001 64 Torsion 5 4 13 14 102.75141 0.00001 65 Torsion 5 4 13 18 -140.01697 0.00000 66 Torsion 5 6 7 8 175.30572 -0.00000 67 Torsion 5 6 7 9 -4.92668 -0.00000 68 Torsion 6 5 4 13 7.78254 -0.00002 69 Torsion 6 7 8 17 0.70721 0.00000 70 Torsion 6 7 9 10 177.71568 -0.00001 71 Torsion 6 7 9 13 -9.51540 -0.00000 72 Torsion 7 6 5 15 -172.08079 -0.00001 73 Torsion 7 9 10 11 167.12722 0.00001 74 Torsion 7 9 10 12 -13.03975 0.00001 75 Torsion 7 9 13 14 -100.80629 0.00000 76 Torsion 7 9 13 18 141.15375 -0.00001 77 Torsion 8 7 6 16 -0.61929 -0.00000 78 Torsion 8 7 9 10 -2.52359 -0.00001 79 Torsion 8 7 9 13 170.24533 -0.00000 80 Torsion 9 7 6 16 179.14831 -0.00000 81 Torsion 9 7 8 17 -179.05730 0.00000 82 Torsion 9 13 14 19 -67.69123 -0.00001 83 Torsion 10 9 13 14 72.50882 0.00000 84 Torsion 10 9 13 18 -45.53114 -0.00001 85 Torsion 11 10 9 13 -6.09331 0.00001 86 Torsion 12 10 9 13 173.73972 0.00000 87 Torsion 13 4 5 15 -174.16925 0.00000 88 Torsion 15 5 6 16 3.78246 -0.00001 89 Torsion 18 13 14 19 51.28556 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 -0.14578178 -3.59249367 -0.77584546 2 N 7.0000 -0.71897762 -2.49396973 -0.71466606 3 O 8.0000 -1.92770434 -2.37206638 -0.92961652 4 C 6.0000 0.01813887 -1.34748369 -0.37413656 5 C 6.0000 1.34461386 -1.47198551 -0.05158772 6 C 6.0000 2.07699336 -0.39528345 0.42806479 7 C 6.0000 1.43679478 0.82027725 0.71019569 8 O 8.0000 2.16182766 1.81746111 1.26642736 9 C 6.0000 0.08827966 0.98342462 0.41471170 10 N 7.0000 -0.61940126 2.14945050 0.71192202 11 O 8.0000 -1.74454205 2.27865705 0.18542614 12 O 8.0000 -0.15482641 3.00940038 1.46225649 13 C 6.0000 -0.67173508 -0.02967871 -0.39414257 14 O 8.0000 -0.82176210 0.40455096 -1.75912263 15 H 1.0000 1.80053643 -2.44815779 -0.15166844 16 H 1.0000 3.13277625 -0.50077667 0.65219064 17 H 1.0000 3.05664522 1.48378784 1.36332805 18 H 1.0000 -1.67419888 -0.13782071 0.02549856 19 H 1.0000 -1.41032387 1.16373106 -1.69463091 Atomic Mass ----------- O 15.994910 N 14.003070 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 929.0442028337 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.4402751938 1.6418465148 0.3219044944 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 1.24059 0.00223 2 Stretch 2 3 1.23373 -0.00352 3 Stretch 2 4 1.40490 -0.04494 4 Stretch 4 5 1.37079 0.02439 5 Stretch 4 13 1.48759 -0.01387 6 Stretch 5 6 1.38771 -0.06407 7 Stretch 5 15 1.08203 -0.00568 8 Stretch 6 7 1.40251 0.05813 9 Stretch 6 16 1.08445 -0.00209 10 Stretch 7 8 1.35257 -0.02072 11 Stretch 7 9 1.39012 -0.05688 12 Stretch 8 17 0.95991 -0.01339 13 Stretch 9 10 1.39598 -0.04079 14 Stretch 9 13 1.50275 -0.00016 15 Stretch 10 11 1.24893 0.01032 16 Stretch 10 12 1.23221 -0.00362 17 Stretch 13 14 1.44022 0.00731 18 Stretch 13 18 1.09212 -0.00546 19 Stretch 14 19 0.96277 -0.01515 20 Bend 1 2 3 122.11199 -2.58445 21 Bend 1 2 4 119.48196 1.45904 22 Bend 2 4 5 119.38195 0.85651 23 Bend 2 4 13 118.44679 2.19277 24 Bend 3 2 4 118.40109 1.15422 25 Bend 4 5 6 121.43695 1.92217 26 Bend 4 5 15 117.89872 -5.16895 27 Bend 4 13 9 110.82037 -0.04054 28 Bend 4 13 14 109.15620 0.92253 29 Bend 4 13 18 109.43847 -0.74176 30 Bend 5 4 13 122.16646 -2.93768 31 Bend 5 6 7 120.07191 -1.08187 32 Bend 5 6 16 120.64835 3.62671 33 Bend 6 5 15 120.63520 3.21776 34 Bend 6 7 8 118.49091 -4.51648 35 Bend 6 7 9 120.11684 -0.47410 36 Bend 7 6 16 119.15241 -2.67185 37 Bend 7 8 17 106.55470 -3.20019 38 Bend 7 9 10 122.99363 0.39651 39 Bend 7 9 13 121.72916 0.18969 40 Bend 8 7 9 121.39184 5.07675 41 Bend 9 10 11 116.95916 0.90426 42 Bend 9 10 12 121.42922 3.25595 43 Bend 9 13 14 111.07269 2.76137 44 Bend 9 13 18 108.91517 -1.55221 45 Bend 10 9 13 114.91824 2.09336 46 Bend 11 10 12 121.61141 -4.00706 47 Bend 13 14 19 103.76509 -3.06871 48 Bend 14 13 18 107.36199 -1.35008 49 Torsion 1 2 4 5 -3.15991 17.03421 50 Torsion 1 2 4 13 176.06112 12.53467 51 Torsion 2 4 5 6 -173.02657 4.22705 52 Torsion 2 4 5 15 5.02164 2.40147 53 Torsion 2 4 13 9 160.91598 -7.41412 54 Torsion 2 4 13 14 -76.44674 -3.43196 55 Torsion 2 4 13 18 40.78487 -4.94737 56 Torsion 3 2 4 5 176.04751 18.25513 57 Torsion 3 2 4 13 -4.73145 13.75559 58 Torsion 4 5 6 7 5.91444 -0.78150 59 Torsion 4 5 6 16 -178.22230 -4.71546 60 Torsion 4 13 9 7 20.71103 8.34681 61 Torsion 4 13 9 10 -165.97386 -17.58365 62 Torsion 4 13 14 19 169.82275 4.04391 63 Torsion 5 4 13 9 -19.88586 -12.21210 64 Torsion 5 4 13 14 102.75141 -8.22994 65 Torsion 5 4 13 18 -140.01697 -9.74535 66 Torsion 5 6 7 8 175.30572 -6.44984 67 Torsion 5 6 7 9 -4.92668 -3.17216 68 Torsion 6 5 4 13 7.78254 9.11537 69 Torsion 6 7 8 17 0.70721 6.08477 70 Torsion 6 7 9 10 177.71568 27.28807 71 Torsion 6 7 9 13 -9.51540 -1.08070 72 Torsion 7 6 5 15 -172.08079 1.10412 73 Torsion 7 9 10 11 167.12722 17.94063 74 Torsion 7 9 10 12 -13.03975 22.01993 75 Torsion 7 9 13 14 -100.80629 5.43763 76 Torsion 7 9 13 18 141.15375 6.35852 77 Torsion 8 7 6 16 -0.61929 -2.58746 78 Torsion 8 7 9 10 -2.52359 30.33240 79 Torsion 8 7 9 13 170.24533 1.96362 80 Torsion 9 7 6 16 179.14831 0.69022 81 Torsion 9 7 8 17 -179.05730 2.94956 82 Torsion 9 13 14 19 -67.69123 6.26851 83 Torsion 10 9 13 14 72.50882 -20.49283 84 Torsion 10 9 13 18 -45.53114 -19.57195 85 Torsion 11 10 9 13 -6.09331 44.19855 86 Torsion 12 10 9 13 173.73972 48.27784 87 Torsion 13 4 5 15 -174.16925 7.28979 88 Torsion 15 5 6 16 3.78246 -2.82984 89 Torsion 18 13 14 19 51.28556 5.18085 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 N | 1 O | 2.34437 | 1.24059 3 O | 2 N | 2.33141 | 1.23373 4 C | 2 N | 2.65487 | 1.40490 5 C | 4 C | 2.59042 | 1.37079 6 C | 5 C | 2.62239 | 1.38771 7 C | 6 C | 2.65036 | 1.40251 8 O | 7 C | 2.55598 | 1.35257 9 C | 7 C | 2.62694 | 1.39012 10 N | 9 C | 2.63802 | 1.39598 11 O | 10 N | 2.36014 | 1.24893 12 O | 10 N | 2.32854 | 1.23221 13 C | 4 C | 2.81115 | 1.48759 13 C | 9 C | 2.83978 | 1.50275 14 O | 13 C | 2.72162 | 1.44022 15 H | 5 C | 2.04474 | 1.08203 16 H | 6 C | 2.04932 | 1.08445 17 H | 8 O | 1.81397 | 0.95991 18 H | 13 C | 2.06381 | 1.09212 19 H | 14 O | 1.81936 | 0.96277 ------------------------------------------------------------------------------ number of included internuclear distances: 19 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 1 O | 2 N | 3 O | 122.11 1 O | 2 N | 4 C | 119.48 3 O | 2 N | 4 C | 118.40 2 N | 4 C | 5 C | 119.38 2 N | 4 C | 13 C | 118.45 5 C | 4 C | 13 C | 122.17 4 C | 5 C | 6 C | 121.44 4 C | 5 C | 15 H | 117.90 6 C | 5 C | 15 H | 120.64 5 C | 6 C | 7 C | 120.07 5 C | 6 C | 16 H | 120.65 7 C | 6 C | 16 H | 119.15 6 C | 7 C | 8 O | 118.49 6 C | 7 C | 9 C | 120.12 8 O | 7 C | 9 C | 121.39 7 C | 8 O | 17 H | 106.55 7 C | 9 C | 10 N | 122.99 7 C | 9 C | 13 C | 121.73 10 N | 9 C | 13 C | 114.92 9 C | 10 N | 11 O | 116.96 9 C | 10 N | 12 O | 121.43 11 O | 10 N | 12 O | 121.61 4 C | 13 C | 9 C | 110.82 4 C | 13 C | 14 O | 109.16 4 C | 13 C | 18 H | 109.44 9 C | 13 C | 14 O | 111.07 9 C | 13 C | 18 H | 108.92 14 O | 13 C | 18 H | 107.36 13 C | 14 O | 19 H | 103.77 ------------------------------------------------------------------------------ number of included internuclear angles: 29 ============================================================================== Task times cpu: 2047.2s wall: 2250.9s NWChem Input Module ------------------- NWChem Nuclear Hessian and Frequency Analysis --------------------------------------------- NWChem Finite-difference Hessian -------------------------------- NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 27 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 27 5s4p2d O 6-311++G(2d,2p) 11 27 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 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: 428 number of shells: 184 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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: 911 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 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12297E-06 Largest S eigenvalue : 8.77818E-06 !! The overlap matrix has 5 vectors deemed linearly dependent with eigenvalues: 1.12D-06 1.81D-06 2.34D-06 7.51D-06 8.78D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Time after variat. SCF: 2256.5 Time prior to 1st pass: 2256.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62248746 Stack Space remaining (MW): 62.26 62256420 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -791.7671951774 -1.72D+03 2.77D-07 7.61D-09 2264.0 d= 0,ls=0.0,diis 2 -791.7671951765 8.62D-10 1.91D-07 1.62D-08 2271.6 Total DFT energy = -791.767195176526 One electron energy = -2944.654919848146 Coulomb energy = 1323.032413254176 Exchange-Corr. energy = -99.188891416302 Nuclear repulsion energy = 929.044202833745 Numeric. integr. density = 104.000004585048 Total iterative time = 15.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.913835D+01 MO Center= 2.2D+00, 1.8D+00, 1.3D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.551690 8 O s 191 0.469513 8 O s Vector 2 Occ=2.000000D+00 E=-1.907823D+01 MO Center= -1.7D+00, 2.3D+00, 1.9D-01, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.551615 11 O s 272 0.469532 11 O s Vector 3 Occ=2.000000D+00 E=-1.907744D+01 MO Center= -1.6D-01, 3.0D+00, 1.5D+00, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.551611 12 O s 299 0.469529 12 O s 257 -0.030129 10 N s Vector 4 Occ=2.000000D+00 E=-1.907663D+01 MO Center= -1.9D+00, -2.4D+00, -9.3D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.551671 3 O s 56 0.469582 3 O s 41 -0.026284 2 N s Vector 5 Occ=2.000000D+00 E=-1.907286D+01 MO Center= -1.5D-01, -3.6D+00, -7.8D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.551674 1 O s 2 0.469580 1 O s 41 -0.026519 2 N s Vector 6 Occ=2.000000D+00 E=-1.906424D+01 MO Center= -8.2D-01, 4.0D-01, -1.8D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 0.551693 14 O s 353 0.469535 14 O s Vector 7 Occ=2.000000D+00 E=-1.446663D+01 MO Center= -6.2D-01, 2.1D+00, 7.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 0.557912 10 N s 245 0.465538 10 N s Vector 8 Occ=2.000000D+00 E=-1.446260D+01 MO Center= -7.2D-01, -2.5D+00, -7.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.557911 2 N s 29 0.465540 2 N s Vector 9 Occ=2.000000D+00 E=-1.019185D+01 MO Center= 1.4D+00, 8.2D-01, 7.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.563376 7 C s 164 0.463075 7 C s 95 -0.029123 4 C s Vector 10 Occ=2.000000D+00 E=-1.015555D+01 MO Center= -6.7D-01, -3.0D-02, -3.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 0.563478 13 C s 326 0.462997 13 C s Vector 11 Occ=2.000000D+00 E=-1.012909D+01 MO Center= 8.8D-02, 9.8D-01, 4.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 0.563283 9 C s 218 0.463044 9 C s Vector 12 Occ=2.000000D+00 E=-1.012409D+01 MO Center= 5.0D-02, -1.4D+00, -3.7D-01, r^2= 7.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 0.556396 4 C s 83 0.457445 4 C s 109 0.087622 5 C s 110 0.072170 5 C s Vector 13 Occ=2.000000D+00 E=-1.012178D+01 MO Center= 1.3D+00, -1.5D+00, -5.9D-02, r^2= 7.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 0.556312 5 C s 110 0.457409 5 C s 82 -0.087764 4 C s 83 -0.072055 4 C s Vector 14 Occ=2.000000D+00 E=-1.010279D+01 MO Center= 2.1D+00, -4.0D-01, 4.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 0.563170 6 C s 137 0.463035 6 C s 95 -0.028403 4 C s 149 0.028120 6 C s Vector 15 Occ=2.000000D+00 E=-1.106238D+00 MO Center= -7.5D-01, 2.4D+00, 7.7D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.402354 10 N s 303 0.265658 12 O s 276 0.251882 11 O s 257 0.218193 10 N s 307 0.203668 12 O s 280 0.190046 11 O s 253 0.163083 10 N s 245 -0.143998 10 N s 311 -0.109143 12 O s 299 -0.094745 12 O s Vector 16 Occ=2.000000D+00 E=-1.103404D+00 MO Center= -8.8D-01, -2.7D+00, -7.7D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.403209 2 N s 60 0.266520 3 O s 6 0.253916 1 O s 41 0.213520 2 N s 64 0.199893 3 O s 10 0.194526 1 O s 37 0.155584 2 N s 29 -0.144192 2 N s 14 -0.101853 1 O s 68 -0.099100 3 O s Vector 17 Occ=2.000000D+00 E=-1.002096D+00 MO Center= 2.1D+00, 1.6D+00, 1.2D+00, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 0.502459 8 O s 199 0.422143 8 O s 191 -0.176460 8 O s 168 0.173850 7 C s 190 -0.109653 8 O s 399 0.088602 17 H s 173 -0.086210 7 C px 226 -0.081146 9 C s 174 -0.078470 7 C py 197 -0.077812 8 O py Vector 18 Occ=2.000000D+00 E=-9.275227D-01 MO Center= -8.2D-01, 1.5D+00, 1.5D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 303 -0.290692 12 O s 276 0.275516 11 O s 357 0.265005 14 O s 307 -0.249474 12 O s 280 0.241054 11 O s 361 0.224036 14 O s 250 -0.114386 10 N px 330 0.110103 13 C s 299 0.101869 12 O s 252 -0.099302 10 N pz Vector 19 Occ=2.000000D+00 E=-9.214993D-01 MO Center= -8.8D-01, -2.2D+00, -6.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.339891 1 O s 60 -0.330411 3 O s 10 0.296838 1 O s 64 -0.288002 3 O s 34 0.160522 2 N px 276 0.126519 11 O s 303 -0.121306 12 O s 2 -0.119321 1 O s 56 0.115814 3 O s 280 0.112036 11 O s Vector 20 Occ=2.000000D+00 E=-9.121829D-01 MO Center= -8.8D-01, 7.2D-01, -8.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 357 0.415512 14 O s 361 0.353345 14 O s 276 -0.198874 11 O s 280 -0.173592 11 O s 303 0.164596 12 O s 307 0.145657 12 O s 353 -0.146154 14 O s 330 0.139076 13 C s 60 -0.103898 3 O s 64 -0.091272 3 O s Vector 21 Occ=2.000000D+00 E=-7.694100D-01 MO Center= 5.4D-01, -2.9D-01, 4.4D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.216882 4 C s 114 0.210958 5 C s 95 0.206960 4 C s 222 0.197243 9 C s 141 0.175639 6 C s 149 -0.165805 6 C s 168 0.165485 7 C s 41 -0.163032 2 N s 91 0.150967 4 C s 226 0.146191 9 C s Vector 22 Occ=2.000000D+00 E=-7.180049D-01 MO Center= -1.3D-02, 1.4D-01, 1.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 222 0.265665 9 C s 257 -0.247711 10 N s 87 -0.215852 4 C s 41 0.174258 2 N s 114 -0.153005 5 C s 253 0.143835 10 N s 226 0.141514 9 C s 276 -0.126947 11 O s 280 -0.126967 11 O s 251 -0.124555 10 N py Vector 23 Occ=2.000000D+00 E=-6.786678D-01 MO Center= 6.8D-01, -4.9D-01, 9.3D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.280774 6 C s 87 -0.157882 4 C s 145 0.158581 6 C s 168 0.149927 7 C s 41 0.148038 2 N s 37 -0.136056 2 N s 114 0.131773 5 C s 33 -0.116460 2 N s 60 0.113416 3 O s 64 0.111302 3 O s Vector 24 Occ=2.000000D+00 E=-5.919424D-01 MO Center= 4.4D-01, 4.0D-01, 2.7D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 114 0.238963 5 C s 168 -0.208282 7 C s 249 0.197775 10 N s 253 0.190905 10 N s 330 -0.179355 13 C s 118 0.154602 5 C s 280 -0.142982 11 O s 276 -0.139884 11 O s 307 -0.134444 12 O s 303 -0.128413 12 O s Vector 25 Occ=2.000000D+00 E=-5.870086D-01 MO Center= 7.5D-02, -3.9D-01, -1.3D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.266825 13 C s 168 -0.199143 7 C s 33 -0.193215 2 N s 37 -0.194105 2 N s 334 0.157238 13 C s 10 0.147168 1 O s 172 -0.145744 7 C s 6 0.140458 1 O s 64 0.126204 3 O s 89 0.126378 4 C py Vector 26 Occ=2.000000D+00 E=-5.300195D-01 MO Center= 1.2D+00, -7.3D-02, 3.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.227357 6 C s 145 0.207487 6 C s 95 0.193538 4 C s 149 -0.193581 6 C s 114 -0.181221 5 C s 118 -0.151602 5 C s 196 0.141726 8 O px 33 0.122404 2 N s 170 -0.120592 7 C py 64 -0.116007 3 O s Vector 27 Occ=2.000000D+00 E=-4.701566D-01 MO Center= 6.5D-01, 7.1D-01, 3.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 0.189423 8 O px 222 0.166235 9 C s 226 0.157670 9 C s 249 -0.142620 10 N s 253 -0.142524 10 N s 280 0.133952 11 O s 307 0.132159 12 O s 10 -0.130332 1 O s 200 0.129405 8 O px 169 -0.127104 7 C px Vector 28 Occ=2.000000D+00 E=-4.568205D-01 MO Center= 2.9D-01, 7.1D-01, 4.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.201401 12 O s 303 0.170255 12 O s 249 -0.165449 10 N s 280 0.152789 11 O s 253 -0.143178 10 N s 276 0.129271 11 O s 334 0.119254 13 C s 196 -0.118569 8 O px 87 -0.117854 4 C s 91 -0.117490 4 C s Vector 29 Occ=2.000000D+00 E=-4.347469D-01 MO Center= -6.5D-01, -1.4D+00, -4.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.344570 6 C s 95 0.336673 4 C s 64 -0.236488 3 O s 10 -0.213000 1 O s 60 -0.199647 3 O s 6 -0.177105 1 O s 33 0.174072 2 N s 37 0.156606 2 N s 61 0.144610 3 O px 35 -0.130499 2 N py Vector 30 Occ=2.000000D+00 E=-4.143371D-01 MO Center= -3.1D-01, -9.2D-03, -1.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.126781 2 N pz 250 -0.121962 10 N px 340 0.112742 13 C py 252 0.109373 10 N pz 10 -0.108797 1 O s 280 -0.107984 11 O s 35 -0.102979 2 N py 333 0.099130 13 C pz 359 0.095787 14 O py 276 -0.093063 11 O s Vector 31 Occ=2.000000D+00 E=-4.039565D-01 MO Center= 3.2D-02, 7.6D-01, 4.2D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 0.205847 10 N pz 95 -0.161818 4 C s 307 -0.161496 12 O s 303 -0.131972 12 O s 149 0.130598 6 C s 248 0.130665 10 N pz 169 -0.129238 7 C px 305 -0.123832 12 O py 10 0.118074 1 O s 256 0.115765 10 N pz Vector 32 Occ=2.000000D+00 E=-4.025218D-01 MO Center= -5.7D-01, -1.5D-01, 1.1D-03, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.215081 2 N pz 251 0.161182 10 N py 252 -0.144789 10 N pz 32 0.136240 2 N pz 40 0.131077 2 N pz 63 0.114932 3 O pz 306 -0.114856 12 O pz 9 0.106668 1 O pz 247 0.102498 10 N py 256 -0.099149 10 N pz Vector 33 Occ=2.000000D+00 E=-3.939023D-01 MO Center= -3.3D-01, -1.6D-01, -8.1D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 280 0.180929 11 O s 250 0.166035 10 N px 95 0.143944 4 C s 149 -0.142207 6 C s 276 0.138746 11 O s 87 0.134212 4 C s 34 -0.116203 2 N px 380 -0.113456 15 H s 64 -0.111119 3 O s 332 -0.110032 13 C py Vector 34 Occ=2.000000D+00 E=-3.834214D-01 MO Center= -6.9D-01, -3.3D-01, -2.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.258745 6 C s 95 0.252334 4 C s 10 -0.190123 1 O s 280 0.172077 11 O s 307 -0.163379 12 O s 64 0.153198 3 O s 6 -0.143718 1 O s 231 0.133651 9 C px 8 0.132342 1 O py 61 -0.126597 3 O px Vector 35 Occ=2.000000D+00 E=-3.776684D-01 MO Center= -7.6D-01, 3.8D-01, -3.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.182774 12 O s 36 0.163598 2 N pz 359 -0.137171 14 O py 358 0.130380 14 O px 361 0.130331 14 O s 306 0.129112 12 O pz 251 -0.125931 10 N py 303 0.126172 12 O s 420 -0.123466 19 H s 333 -0.116908 13 C pz Vector 36 Occ=2.000000D+00 E=-3.659418D-01 MO Center= 3.1D-01, -1.2D+00, -1.4D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 0.200422 3 O s 149 0.194854 6 C s 95 -0.188778 4 C s 34 0.168593 2 N px 61 -0.167329 3 O px 199 0.156092 8 O s 116 0.146713 5 C py 60 0.137359 3 O s 197 0.136942 8 O py 380 -0.133920 15 H s Vector 37 Occ=2.000000D+00 E=-3.392450D-01 MO Center= 8.8D-01, -3.3D-03, 5.4D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 142 0.204299 6 C px 390 0.183221 16 H s 331 0.177330 13 C px 138 0.141293 6 C px 389 0.125945 16 H s 327 0.116567 13 C px 146 0.103597 6 C px 41 0.098584 2 N s 170 0.098419 7 C py 410 -0.098171 18 H s Vector 38 Occ=2.000000D+00 E=-3.248229D-01 MO Center= 1.0D+00, 6.4D-01, 4.6D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.196445 8 O pz 202 0.169691 8 O pz 95 -0.140605 4 C s 149 0.140058 6 C s 171 0.134047 7 C pz 194 0.130785 8 O pz 332 -0.122117 13 C py 197 -0.115730 8 O py 231 -0.099592 9 C px 116 -0.097411 5 C py Vector 39 Occ=2.000000D+00 E=-3.136975D-01 MO Center= 8.7D-01, 7.3D-01, 4.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.304952 4 C s 149 -0.304093 6 C s 198 -0.217850 8 O pz 202 -0.190049 8 O pz 194 -0.145449 8 O pz 332 -0.145998 13 C py 171 -0.134072 7 C pz 233 0.128482 9 C pz 196 0.122493 8 O px 231 0.102197 9 C px Vector 40 Occ=2.000000D+00 E=-2.937067D-01 MO Center= 1.3D+00, 2.7D-01, 3.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 197 0.235237 8 O py 201 0.182218 8 O py 193 0.159129 8 O py 199 0.156968 8 O s 115 -0.149718 5 C px 88 0.115819 4 C px 143 0.115150 6 C py 142 0.105691 6 C px 111 -0.104726 5 C px 390 0.104725 16 H s Vector 41 Occ=2.000000D+00 E=-2.683048D-01 MO Center= 8.7D-01, 1.9D-01, -7.6D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.205585 6 C s 95 0.203928 4 C s 360 0.175689 14 O pz 197 -0.159146 8 O py 364 0.147601 14 O pz 199 -0.139171 8 O s 170 0.138345 7 C py 116 0.132893 5 C py 361 -0.132247 14 O s 201 -0.128261 8 O py Vector 42 Occ=2.000000D+00 E=-2.398950D-01 MO Center= -2.2D-01, -4.2D-03, -6.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.216828 4 C s 361 -0.210991 14 O s 149 -0.200445 6 C s 359 0.163505 14 O py 360 0.152433 14 O pz 357 -0.139385 14 O s 363 0.133929 14 O py 364 0.131492 14 O pz 420 0.128025 19 H s 355 0.112602 14 O py Vector 43 Occ=2.000000D+00 E=-2.151963D-01 MO Center= 1.0D+00, -5.0D-01, 5.9D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.211491 5 C pz 144 0.174654 6 C pz 198 -0.161791 8 O pz 121 0.153764 5 C pz 202 -0.148829 8 O pz 113 0.132426 5 C pz 148 0.131949 6 C pz 90 0.121682 4 C pz 360 0.111423 14 O pz 140 0.110335 6 C pz Vector 44 Occ=2.000000D+00 E=-1.845263D-01 MO Center= -8.7D-01, 1.7D+00, 3.6D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 0.375447 10 N s 278 0.258103 11 O py 282 0.243779 11 O py 274 0.177316 11 O py 305 0.168742 12 O py 284 -0.156185 11 O s 304 -0.152667 12 O px 232 -0.149890 9 C py 308 -0.148227 12 O px 309 0.144917 12 O py Vector 45 Occ=2.000000D+00 E=-1.815178D-01 MO Center= -9.0D-01, -1.9D+00, -6.6D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.318492 2 N s 62 -0.223831 3 O py 66 -0.213353 3 O py 7 -0.166492 1 O px 8 -0.167241 1 O py 11 -0.166290 1 O px 58 -0.153824 3 O py 12 -0.140424 1 O py 9 -0.130420 1 O pz 97 0.121302 4 C py Vector 46 Occ=2.000000D+00 E=-1.771189D-01 MO Center= -9.4D-01, 1.3D+00, 3.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.287966 4 C s 149 -0.274400 6 C s 279 -0.216462 11 O pz 306 0.207017 12 O pz 283 -0.201346 11 O pz 310 0.184017 12 O pz 9 -0.149021 1 O pz 275 -0.145775 11 O pz 302 0.139104 12 O pz 13 -0.136413 1 O pz Vector 47 Occ=2.000000D+00 E=-1.761417D-01 MO Center= -9.8D-01, -1.6D+00, -5.6D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 0.256272 3 O pz 67 0.233194 3 O pz 9 -0.231270 1 O pz 13 -0.211953 1 O pz 59 0.172578 3 O pz 5 -0.155270 1 O pz 257 0.141149 10 N s 279 0.140222 11 O pz 283 0.132927 11 O pz 41 -0.128007 2 N s Vector 48 Occ=2.000000D+00 E=-1.628912D-01 MO Center= -8.8D-01, -1.4D-01, -9.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 0.240613 14 O px 362 0.223428 14 O px 359 0.188143 14 O py 363 0.182130 14 O py 354 0.162679 14 O px 62 0.151941 3 O py 66 0.136140 3 O py 355 0.127021 14 O py 63 -0.110684 3 O pz 58 0.102415 3 O py Vector 49 Occ=2.000000D+00 E=-1.568978D-01 MO Center= -7.9D-01, 1.5D+00, 5.4D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 0.274528 12 O px 308 0.249065 12 O px 278 0.216293 11 O py 282 0.211297 11 O py 300 0.187251 12 O px 62 -0.164347 3 O py 66 -0.154865 3 O py 274 0.146111 11 O py 309 -0.136337 12 O py 305 -0.128842 12 O py Vector 50 Occ=2.000000D+00 E=-1.519184D-01 MO Center= -7.7D-01, -1.6D+00, -5.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.308720 6 C s 95 0.290050 4 C s 7 -0.261520 1 O px 62 0.244473 3 O py 11 -0.242112 1 O px 66 0.232329 3 O py 3 -0.178702 1 O px 58 0.166044 3 O py 304 0.141112 12 O px 308 0.131921 12 O px Vector 51 Occ=2.000000D+00 E=-1.367917D-01 MO Center= 4.6D-01, 3.6D-01, 2.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 0.205375 9 C pz 198 -0.159987 8 O pz 202 -0.155005 8 O pz 171 0.152520 7 C pz 90 -0.149196 4 C pz 229 0.140094 9 C pz 175 0.133660 7 C pz 221 0.129333 9 C pz 94 -0.119473 4 C pz 117 -0.119788 5 C pz Vector 52 Occ=2.000000D+00 E=-7.861023D-02 MO Center= 3.8D-01, -3.2D-01, 4.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 148 -0.211800 6 C pz 94 0.205659 4 C pz 90 0.202002 4 C pz 144 -0.202367 6 C pz 225 0.162965 9 C pz 229 0.153877 9 C pz 95 0.132438 4 C s 140 -0.129452 6 C pz 152 -0.128979 6 C pz 86 0.128035 4 C pz Vector 53 Occ=0.000000D+00 E= 4.654714D-02 MO Center= 4.2D-02, -1.7D-01, 1.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 125 0.262342 5 C pz 175 -0.208880 7 C pz 40 -0.201556 2 N pz 121 0.198688 5 C pz 341 0.183420 13 C pz 36 -0.180086 2 N pz 98 -0.173168 4 C pz 117 0.170075 5 C pz 171 -0.170150 7 C pz 260 0.169684 10 N pz Vector 54 Occ=0.000000D+00 E= 8.070775D-02 MO Center= 4.4D+00, 4.4D-01, 1.3D+00, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 3.960400 16 H s 150 -3.409853 6 C px 95 -3.034870 4 C s 231 -1.630681 9 C px 402 1.307720 17 H s 149 1.158269 6 C s 96 -1.085523 4 C px 176 -0.965035 7 C s 230 -0.931375 9 C s 257 -0.924238 10 N s Vector 55 Occ=0.000000D+00 E= 9.073203D-02 MO Center= -2.7D-01, -1.2D-01, -1.0D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.293562 6 C s 95 -1.064136 4 C s 340 -0.741244 13 C py 422 0.476602 19 H s 412 -0.468224 18 H s 233 -0.441318 9 C pz 152 0.436976 6 C pz 177 -0.423803 7 C px 392 -0.400933 16 H s 178 0.305018 7 C py Vector 56 Occ=0.000000D+00 E= 1.100859D-01 MO Center= 3.6D+00, -1.4D+00, 6.5D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 4.011658 15 H s 392 3.546605 16 H s 124 3.096793 5 C py 402 -2.493262 17 H s 149 -2.433154 6 C s 150 -2.434685 6 C px 177 2.286242 7 C px 122 -1.615106 5 C s 340 1.520180 13 C py 178 1.314845 7 C py Vector 57 Occ=0.000000D+00 E= 1.258755D-01 MO Center= -1.6D+00, 6.9D-01, -6.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 3.955593 18 H s 95 -3.446313 4 C s 392 -2.970904 16 H s 339 2.924045 13 C px 149 2.526515 6 C s 422 2.068252 19 H s 340 -2.048241 13 C py 150 1.976473 6 C px 338 -1.969722 13 C s 382 1.507717 15 H s Vector 58 Occ=0.000000D+00 E= 1.386978D-01 MO Center= 1.3D+00, -4.2D-01, -2.2D-01, r^2= 2.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 6.424470 16 H s 382 -5.641585 15 H s 124 -4.148697 5 C py 150 -3.873451 6 C px 149 -3.125000 6 C s 123 2.380503 5 C px 422 2.191744 19 H s 402 -1.941665 17 H s 340 -1.916215 13 C py 412 -1.836082 18 H s Vector 59 Occ=0.000000D+00 E= 1.452082D-01 MO Center= 3.4D-01, -7.9D-01, 6.5D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 5.479047 15 H s 412 -5.078793 18 H s 392 -4.772287 16 H s 339 -3.953666 13 C px 124 3.642319 5 C py 150 3.245367 6 C px 341 2.117339 13 C pz 123 -2.102514 5 C px 402 2.032389 17 H s 177 -2.016358 7 C px Vector 60 Occ=0.000000D+00 E= 1.671143D-01 MO Center= 6.1D-02, 5.6D-01, 6.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.016354 10 N s 231 5.887237 9 C px 150 5.047625 6 C px 392 -4.015296 16 H s 412 3.512146 18 H s 149 -3.370689 6 C s 338 -3.127297 13 C s 177 -3.088497 7 C px 41 2.890510 2 N s 402 2.698813 17 H s Vector 61 Occ=0.000000D+00 E= 1.712112D-01 MO Center= 8.3D-01, -4.3D-01, -4.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.135886 2 N s 97 2.253192 4 C py 95 -1.713204 4 C s 98 -1.501251 4 C pz 177 -1.405902 7 C px 125 1.304991 5 C pz 96 1.295244 4 C px 382 1.226585 15 H s 341 1.176852 13 C pz 402 1.174666 17 H s Vector 62 Occ=0.000000D+00 E= 1.750774D-01 MO Center= 1.0D+00, -1.3D-01, -5.3D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.162462 2 N s 97 2.911831 4 C py 340 -2.915903 13 C py 232 2.687910 9 C py 95 -2.149744 4 C s 177 -1.471637 7 C px 422 1.457212 19 H s 14 -1.433916 1 O s 42 1.429187 2 N px 233 -1.324620 9 C pz Vector 63 Occ=0.000000D+00 E= 1.800034D-01 MO Center= 6.2D-01, 1.4D-01, 4.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.229239 6 C s 232 -5.106714 9 C py 95 -5.002864 4 C s 97 -4.000509 4 C py 41 -3.953411 2 N s 257 2.708444 10 N s 233 -2.586641 9 C pz 178 2.533468 7 C py 231 -2.098562 9 C px 338 1.937833 13 C s Vector 64 Occ=0.000000D+00 E= 1.839045D-01 MO Center= 3.1D+00, 5.6D-02, 7.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.021695 4 C s 149 -17.920670 6 C s 150 10.843774 6 C px 392 -8.105476 16 H s 97 7.929080 4 C py 231 7.961878 9 C px 96 5.744502 4 C px 177 5.221317 7 C px 41 5.092964 2 N s 340 4.770897 13 C py Vector 65 Occ=0.000000D+00 E= 2.003035D-01 MO Center= 1.1D+00, -9.0D-01, -7.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 2.111337 6 C px 392 -1.973416 16 H s 177 -1.697941 7 C px 125 -1.629593 5 C pz 149 1.598536 6 C s 341 1.457156 13 C pz 41 -1.426459 2 N s 152 1.309932 6 C pz 230 1.087708 9 C s 412 -1.069298 18 H s Vector 66 Occ=0.000000D+00 E= 2.062793D-01 MO Center= 6.2D-01, -1.4D-01, 1.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.819676 4 C s 232 5.813868 9 C py 257 -5.406077 10 N s 149 -4.844164 6 C s 178 -3.789220 7 C py 341 2.408788 13 C pz 179 -2.379886 7 C pz 412 -2.161109 18 H s 203 1.677458 8 O s 14 -1.649938 1 O s Vector 67 Occ=0.000000D+00 E= 2.107129D-01 MO Center= 2.1D+00, -1.1D+00, 2.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.603353 6 C s 392 -6.087063 16 H s 150 6.036954 6 C px 177 -5.107556 7 C px 382 -4.987468 15 H s 124 -4.298129 5 C py 340 -3.846089 13 C py 122 2.577411 5 C s 258 -2.328001 10 N px 338 2.326545 13 C s Vector 68 Occ=0.000000D+00 E= 2.131998D-01 MO Center= 8.3D-01, 1.2D+00, 4.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.915497 6 C s 95 -5.005509 4 C s 231 -3.258572 9 C px 177 -3.167378 7 C px 179 2.949876 7 C pz 233 -2.573806 9 C pz 311 -2.204663 12 O s 338 2.190010 13 C s 259 1.889677 10 N py 123 -1.722444 5 C px Vector 69 Occ=0.000000D+00 E= 2.180695D-01 MO Center= 7.2D-01, -1.0D-01, 4.4D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 19.857835 4 C s 149 -17.745009 6 C s 178 -9.898745 7 C py 340 6.066710 13 C py 41 -5.851322 2 N s 257 -5.784185 10 N s 232 4.708730 9 C py 230 4.663072 9 C s 123 4.170789 5 C px 150 4.167781 6 C px Vector 70 Occ=0.000000D+00 E= 2.320207D-01 MO Center= -1.1D+00, 5.2D-01, -1.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.986196 4 C s 339 -7.380978 13 C px 340 6.195914 13 C py 149 -5.006098 6 C s 412 -4.886470 18 H s 233 -4.018339 9 C pz 341 3.297587 13 C pz 231 2.658235 9 C px 422 -2.127650 19 H s 338 2.020516 13 C s Vector 71 Occ=0.000000D+00 E= 2.327708D-01 MO Center= 7.3D-01, -4.7D-01, -1.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.465462 4 C s 149 -6.495689 6 C s 178 -4.554953 7 C py 179 -4.397704 7 C pz 232 4.126314 9 C py 233 4.093719 9 C pz 257 -4.025849 10 N s 123 2.825197 5 C px 97 2.799476 4 C py 41 -2.368702 2 N s Vector 72 Occ=0.000000D+00 E= 2.421192D-01 MO Center= -5.0D-01, 4.2D-01, -7.8D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 7.256505 13 C px 412 7.098252 18 H s 257 -6.587719 10 N s 232 4.098885 9 C py 233 -3.734597 9 C pz 179 3.178051 7 C pz 149 -2.470468 6 C s 284 2.374963 11 O s 178 -2.247482 7 C py 392 -1.794361 16 H s Vector 73 Occ=0.000000D+00 E= 2.434083D-01 MO Center= -2.8D-01, -7.0D-02, 1.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 12.342860 10 N s 232 -9.497383 9 C py 97 -7.769260 4 C py 95 -6.271520 4 C s 41 -5.954548 2 N s 178 5.709596 7 C py 123 -5.523157 5 C px 149 5.520347 6 C s 124 5.238697 5 C py 151 -4.454804 6 C py Vector 74 Occ=0.000000D+00 E= 2.494753D-01 MO Center= 1.4D+00, -7.8D-01, 1.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -39.426847 6 C s 95 38.099766 4 C s 177 13.275912 7 C px 178 -10.703174 7 C py 123 10.220585 5 C px 231 10.193938 9 C px 340 8.736495 13 C py 41 -6.272471 2 N s 257 5.614573 10 N s 341 5.510176 13 C pz Vector 75 Occ=0.000000D+00 E= 2.527469D-01 MO Center= 8.9D-01, -7.7D-01, 9.9D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -9.646097 4 C s 41 9.155265 2 N s 124 -9.043710 5 C py 382 -6.877831 15 H s 149 6.718479 6 C s 340 -6.627237 13 C py 151 5.529131 6 C py 150 -4.879782 6 C px 392 4.024394 16 H s 97 3.769034 4 C py Vector 76 Occ=0.000000D+00 E= 2.586388D-01 MO Center= -7.5D-02, -5.2D-02, 1.8D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -18.944591 6 C s 95 18.502208 4 C s 340 6.832686 13 C py 231 6.487214 9 C px 311 5.061862 12 O s 341 4.792297 13 C pz 177 4.566908 7 C px 233 4.394528 9 C pz 98 -4.048548 4 C pz 257 -3.911531 10 N s Vector 77 Occ=0.000000D+00 E= 2.664834D-01 MO Center= 3.8D-01, -5.9D-01, -2.9D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.474788 4 C s 149 -13.155570 6 C s 232 10.929925 9 C py 231 10.015298 9 C px 150 9.233418 6 C px 178 -8.822458 7 C py 392 -7.578635 16 H s 233 6.789113 9 C pz 382 6.357229 15 H s 339 -5.774313 13 C px Vector 78 Occ=0.000000D+00 E= 2.683858D-01 MO Center= -5.8D-01, -4.0D-01, -3.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -20.478629 6 C s 95 19.637358 4 C s 340 9.333121 13 C py 233 7.965674 9 C pz 341 -7.524665 13 C pz 98 6.785742 4 C pz 177 6.807873 7 C px 41 4.979950 2 N s 124 4.987942 5 C py 178 -4.917089 7 C py Vector 79 Occ=0.000000D+00 E= 2.703746D-01 MO Center= 1.6D+00, -1.0D+00, -3.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.809757 4 C s 149 -10.694632 6 C s 125 7.573326 5 C pz 98 -6.893163 4 C pz 341 5.677619 13 C pz 152 -5.472195 6 C pz 178 -5.404122 7 C py 232 5.389119 9 C py 179 5.337925 7 C pz 150 4.661910 6 C px Vector 80 Occ=0.000000D+00 E= 2.818532D-01 MO Center= 5.8D-01, -1.5D-01, 3.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -11.215186 6 C s 95 11.045521 4 C s 177 10.766746 7 C px 123 6.588119 5 C px 150 -6.520959 6 C px 96 -5.883161 4 C px 124 4.563827 5 C py 258 4.068833 10 N px 178 -3.470267 7 C py 42 3.392547 2 N px Vector 81 Occ=0.000000D+00 E= 2.890008D-01 MO Center= 1.1D+00, -2.9D-02, 5.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.750089 6 C s 95 -7.023116 4 C s 177 -6.882709 7 C px 392 -6.575358 16 H s 41 6.387132 2 N s 150 6.308933 6 C px 14 -3.904411 1 O s 284 3.621227 11 O s 311 -3.342129 12 O s 203 3.299843 8 O s Vector 82 Occ=0.000000D+00 E= 3.020067D-01 MO Center= -1.1D+00, -1.8D-01, -3.7D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.159741 4 C s 149 -14.218362 6 C s 340 14.044527 13 C py 257 -10.018514 10 N s 42 -9.955234 2 N px 68 -8.797135 3 O s 284 8.135032 11 O s 96 6.504451 4 C px 341 6.491147 13 C pz 258 6.409290 10 N px Vector 83 Occ=0.000000D+00 E= 3.059470D-01 MO Center= -4.3D-01, -5.2D-02, 2.7D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -74.337441 6 C s 95 72.909544 4 C s 178 -24.959597 7 C py 231 23.383083 9 C px 177 17.890263 7 C px 232 16.959060 9 C py 340 15.052433 13 C py 123 14.052170 5 C px 233 12.371889 9 C pz 230 9.596639 9 C s Vector 84 Occ=0.000000D+00 E= 3.174333D-01 MO Center= 6.1D-01, 2.9D-01, 2.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.417963 10 N s 232 -8.161445 9 C py 311 -5.733422 12 O s 233 -3.628691 9 C pz 124 -3.527450 5 C py 150 3.236352 6 C px 341 3.075383 13 C pz 259 2.984113 10 N py 392 -2.666278 16 H s 260 2.603015 10 N pz Vector 85 Occ=0.000000D+00 E= 3.227106D-01 MO Center= 2.4D-01, -1.6D-01, -3.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 23.284787 6 C s 95 -17.666127 4 C s 231 -12.880323 9 C px 41 -11.645227 2 N s 97 -9.603020 4 C py 257 -8.654093 10 N s 96 -6.807293 4 C px 150 -5.470928 6 C px 340 -4.188912 13 C py 338 4.013656 13 C s Vector 86 Occ=0.000000D+00 E= 3.281418D-01 MO Center= 2.4D-01, -8.6D-01, 5.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 12.460940 2 N s 97 12.400070 4 C py 232 9.131934 9 C py 340 -7.388994 13 C py 257 -7.327687 10 N s 14 -6.287015 1 O s 43 -5.120616 2 N py 124 -5.076543 5 C py 231 -3.988656 9 C px 177 3.481476 7 C px Vector 87 Occ=0.000000D+00 E= 3.297596D-01 MO Center= -5.3D-02, -3.6D-01, 3.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 17.241093 4 C s 149 -12.498075 6 C s 41 -8.646219 2 N s 257 -6.923859 10 N s 150 5.987654 6 C px 340 5.987886 13 C py 178 -5.193684 7 C py 231 5.040309 9 C px 232 4.758777 9 C py 230 4.272879 9 C s Vector 88 Occ=0.000000D+00 E= 3.403922D-01 MO Center= 9.1D-02, 1.9D-01, -2.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -13.346149 10 N s 97 13.257382 4 C py 232 12.625229 9 C py 41 12.477087 2 N s 149 -11.117639 6 C s 95 10.652204 4 C s 311 6.178414 12 O s 233 5.905245 9 C pz 96 4.984221 4 C px 340 -4.866580 13 C py Vector 89 Occ=0.000000D+00 E= 3.492510D-01 MO Center= -2.0D-01, -5.9D-01, -6.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 6.350745 6 C px 231 5.356901 9 C px 124 -4.190823 5 C py 392 -3.450166 16 H s 258 -3.424948 10 N px 257 3.373117 10 N s 149 -3.230675 6 C s 177 -3.204743 7 C px 284 -3.089972 11 O s 95 2.998176 4 C s Vector 90 Occ=0.000000D+00 E= 3.547074D-01 MO Center= -3.2D-01, -7.0D-02, -5.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.685292 10 N s 340 -4.611651 13 C py 95 -3.308464 4 C s 41 -3.126613 2 N s 149 2.841478 6 C s 98 -1.935314 4 C pz 150 1.569585 6 C px 232 -1.568261 9 C py 43 -1.471519 2 N py 124 -1.384697 5 C py Vector 91 Occ=0.000000D+00 E= 3.620661D-01 MO Center= 1.6D-01, 1.0D-01, -4.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 25.771039 4 C s 149 -23.172762 6 C s 150 10.870521 6 C px 340 10.618494 13 C py 97 8.036065 4 C py 96 7.632048 4 C px 231 7.554756 9 C px 42 -7.082095 2 N px 68 -5.947731 3 O s 41 5.732944 2 N s Vector 92 Occ=0.000000D+00 E= 3.655997D-01 MO Center= -4.9D-01, 5.5D-02, -3.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 8.722104 9 C py 41 8.352860 2 N s 149 -7.251477 6 C s 95 7.021424 4 C s 98 6.670575 4 C pz 97 6.073650 4 C py 178 -5.348291 7 C py 259 -4.337584 10 N py 257 -4.143008 10 N s 311 3.132447 12 O s Vector 93 Occ=0.000000D+00 E= 3.728098D-01 MO Center= 7.4D-02, 8.3D-01, 5.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 14.604893 10 N s 232 -6.809824 9 C py 41 5.685788 2 N s 284 -5.533982 11 O s 231 5.301166 9 C px 178 4.599755 7 C py 179 3.852594 7 C pz 258 -3.506233 10 N px 233 -3.454015 9 C pz 230 -3.087718 9 C s Vector 94 Occ=0.000000D+00 E= 3.800168D-01 MO Center= 1.0D-01, 2.3D-01, -1.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 26.349015 6 C s 95 -22.595570 4 C s 177 -12.551659 7 C px 340 -10.781344 13 C py 178 7.916213 7 C py 257 -7.402097 10 N s 123 -6.250055 5 C px 258 -4.920389 10 N px 311 4.627275 12 O s 231 -4.390559 9 C px Vector 95 Occ=0.000000D+00 E= 3.843955D-01 MO Center= 2.6D-01, 8.4D-01, 2.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 11.193437 4 C s 149 -10.584333 6 C s 340 5.916526 13 C py 177 4.628623 7 C px 41 -3.686842 2 N s 311 -3.171847 12 O s 150 3.121686 6 C px 260 2.762027 10 N pz 172 2.203934 7 C s 258 2.130709 10 N px Vector 96 Occ=0.000000D+00 E= 3.900432D-01 MO Center= 1.8D-01, 6.9D-01, 2.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.968027 4 C s 340 8.682791 13 C py 149 -6.738399 6 C s 177 5.619648 7 C px 232 -4.609789 9 C py 341 -3.762564 13 C pz 150 3.320478 6 C px 233 3.121893 9 C pz 339 2.876403 13 C px 392 -2.716119 16 H s Vector 97 Occ=0.000000D+00 E= 3.934621D-01 MO Center= 4.2D-01, -3.9D-02, 3.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.147187 4 C s 149 -6.697923 6 C s 340 5.979391 13 C py 41 4.051094 2 N s 124 3.992732 5 C py 178 -3.934124 7 C py 179 -3.242971 7 C pz 382 3.105562 15 H s 258 3.044069 10 N px 150 2.840310 6 C px Vector 98 Occ=0.000000D+00 E= 3.985037D-01 MO Center= 5.6D-01, -5.4D-01, 3.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.851759 6 C s 124 6.042168 5 C py 150 5.466681 6 C px 382 5.340890 15 H s 123 -5.026503 5 C px 392 -4.267860 16 H s 177 -3.930056 7 C px 95 -3.826438 4 C s 179 3.104405 7 C pz 381 2.881483 15 H s Vector 99 Occ=0.000000D+00 E= 4.046242D-01 MO Center= 2.6D-01, 1.8D-01, 3.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -15.520345 6 C s 95 14.355889 4 C s 257 10.756388 10 N s 177 7.060305 7 C px 97 6.749289 4 C py 150 5.225759 6 C px 98 5.177435 4 C pz 231 4.828459 9 C px 233 4.754061 9 C pz 43 -3.555123 2 N py Vector 100 Occ=0.000000D+00 E= 4.101341D-01 MO Center= 1.2D-01, -3.7D-01, 8.5D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 16.755121 4 C s 340 12.571746 13 C py 149 -11.853615 6 C s 124 7.012936 5 C py 177 6.952341 7 C px 151 -6.797693 6 C py 41 -6.211244 2 N s 232 -5.650225 9 C py 150 4.890817 6 C px 97 -4.693637 4 C py Vector 101 Occ=0.000000D+00 E= 4.148160D-01 MO Center= 3.0D-02, 7.0D-01, 1.7D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.018129 6 C s 95 -7.128586 4 C s 339 5.965955 13 C px 150 4.323504 6 C px 260 3.614834 10 N pz 412 3.343916 18 H s 311 -3.212540 12 O s 340 -3.181538 13 C py 392 -3.127612 16 H s 177 -2.764295 7 C px Vector 102 Occ=0.000000D+00 E= 4.184165D-01 MO Center= 5.8D-02, -8.2D-01, -1.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 11.399117 6 C px 231 11.091600 9 C px 149 -9.464142 6 C s 95 7.953951 4 C s 392 -6.691880 16 H s 257 6.505076 10 N s 124 5.505543 5 C py 338 -5.509320 13 C s 382 4.512713 15 H s 96 4.286474 4 C px Vector 103 Occ=0.000000D+00 E= 4.264765D-01 MO Center= -5.3D-02, -2.0D-02, 1.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 55.361525 4 C s 149 -50.892474 6 C s 178 -19.439404 7 C py 232 19.013779 9 C py 41 -17.927834 2 N s 177 14.161096 7 C px 231 13.188838 9 C px 230 9.268613 9 C s 97 8.663117 4 C py 341 7.306854 13 C pz Vector 104 Occ=0.000000D+00 E= 4.320430D-01 MO Center= -8.3D-02, -5.0D-01, -3.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 11.245298 2 N px 123 8.767390 5 C px 68 7.956501 3 O s 96 -7.714184 4 C px 149 -7.256964 6 C s 43 -7.146822 2 N py 14 -6.761028 1 O s 95 6.598897 4 C s 178 -6.377543 7 C py 232 6.086593 9 C py Vector 105 Occ=0.000000D+00 E= 4.335740D-01 MO Center= -1.8D-01, 1.0D+00, 3.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 32.014007 4 C s 149 -30.691168 6 C s 231 15.843432 9 C px 178 -10.472905 7 C py 258 -10.318383 10 N px 233 10.179935 9 C pz 150 9.342944 6 C px 232 8.125132 9 C py 260 -7.791539 10 N pz 311 7.581798 12 O s Vector 106 Occ=0.000000D+00 E= 4.409214D-01 MO Center= 2.1D-01, -7.5D-01, -1.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 34.485739 6 C s 95 -31.316090 4 C s 177 -14.138256 7 C px 123 -11.101394 5 C px 178 10.415548 7 C py 340 -8.189935 13 C py 233 -8.043853 9 C pz 150 7.389141 6 C px 231 -6.812890 9 C px 392 -6.161472 16 H s Vector 107 Occ=0.000000D+00 E= 4.452515D-01 MO Center= 2.6D-03, -5.7D-01, -3.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 7.220628 4 C pz 203 -6.464494 8 O s 177 6.011306 7 C px 44 -5.644698 2 N pz 150 -5.411726 6 C px 259 -4.129348 10 N py 149 -4.062005 6 C s 340 3.946228 13 C py 341 -3.952288 13 C pz 392 3.694537 16 H s Vector 108 Occ=0.000000D+00 E= 4.472863D-01 MO Center= 8.6D-02, -2.8D-01, 8.8D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.664324 4 C s 149 -6.401746 6 C s 177 4.996563 7 C px 232 4.277022 9 C py 124 3.724119 5 C py 382 3.493097 15 H s 179 3.356305 7 C pz 259 -3.326005 10 N py 203 -2.819970 8 O s 341 2.663486 13 C pz Vector 109 Occ=0.000000D+00 E= 4.556344D-01 MO Center= -3.3D-01, 2.8D-01, -2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 11.534650 6 C s 95 -9.624444 4 C s 232 -6.778042 9 C py 233 -6.757218 9 C pz 340 6.757896 13 C py 97 -6.451821 4 C py 257 -5.057314 10 N s 178 4.485908 7 C py 231 -4.425395 9 C px 177 -4.133134 7 C px Vector 110 Occ=0.000000D+00 E= 4.582514D-01 MO Center= 2.8D-01, -1.1D-01, 4.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 18.144181 6 C s 95 -13.981866 4 C s 124 -9.571990 5 C py 203 -8.762321 8 O s 233 -7.901789 9 C pz 340 -7.839684 13 C py 177 -6.562824 7 C px 178 6.018337 7 C py 382 -5.542782 15 H s 338 5.079259 13 C s Vector 111 Occ=0.000000D+00 E= 4.676805D-01 MO Center= -4.7D-01, 4.9D-01, -4.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 8.996697 13 C px 231 -8.177670 9 C px 179 5.804287 7 C pz 43 -4.432885 2 N py 177 4.401619 7 C px 68 4.133447 3 O s 95 -4.146760 4 C s 259 -4.137263 10 N py 340 -4.143701 13 C py 258 4.020934 10 N px Vector 112 Occ=0.000000D+00 E= 4.739907D-01 MO Center= -1.2D-01, -2.2D-02, 1.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.236529 4 C s 149 -11.039758 6 C s 258 -7.119826 10 N px 150 6.635748 6 C px 42 -6.478414 2 N px 96 6.090195 4 C px 231 6.072541 9 C px 151 -5.507504 6 C py 284 -5.448699 11 O s 123 -5.304986 5 C px Vector 113 Occ=0.000000D+00 E= 4.795821D-01 MO Center= -3.4D-01, 4.1D-01, 3.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.155481 4 C s 232 -9.066211 9 C py 259 8.056481 10 N py 149 -7.991768 6 C s 340 7.349868 13 C py 177 5.522207 7 C px 311 -4.137266 12 O s 338 3.935636 13 C s 43 -3.870692 2 N py 341 3.604882 13 C pz Vector 114 Occ=0.000000D+00 E= 4.845216D-01 MO Center= -7.2D-01, -2.6D-02, -3.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -58.269353 6 C s 95 56.210776 4 C s 231 26.307566 9 C px 340 17.208604 13 C py 178 -16.877692 7 C py 150 11.485743 6 C px 232 10.290195 9 C py 177 9.995421 7 C px 338 -8.672191 13 C s 233 7.755678 9 C pz Vector 115 Occ=0.000000D+00 E= 4.863348D-01 MO Center= 5.4D-01, 1.3D+00, 5.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 178 10.651734 7 C py 95 -9.533459 4 C s 149 8.057715 6 C s 203 -6.935615 8 O s 232 -6.562774 9 C py 123 -4.621557 5 C px 124 4.356002 5 C py 230 -3.969451 9 C s 257 3.665203 10 N s 382 3.200761 15 H s Vector 116 Occ=0.000000D+00 E= 4.951461D-01 MO Center= -1.5D-01, -1.7D-01, -3.5D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 9.823446 6 C s 95 -7.322825 4 C s 203 6.564259 8 O s 42 -4.471587 2 N px 124 -4.241761 5 C py 177 -4.260397 7 C px 341 -3.908812 13 C pz 340 -3.859793 13 C py 401 -3.813536 17 H s 98 3.645528 4 C pz Vector 117 Occ=0.000000D+00 E= 5.071576D-01 MO Center= -2.6D-01, -4.8D-01, -5.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.042643 2 N py 340 7.028630 13 C py 14 6.555682 1 O s 421 -5.268478 19 H s 95 5.034867 4 C s 97 -4.822532 4 C py 260 4.504580 10 N pz 41 -4.393512 2 N s 149 -3.897972 6 C s 232 -3.611799 9 C py Vector 118 Occ=0.000000D+00 E= 5.113867D-01 MO Center= -4.1D-01, -6.0D-01, -6.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 28.623426 4 C s 149 -28.301802 6 C s 177 11.604098 7 C px 232 10.989272 9 C py 97 10.554650 4 C py 43 -7.807811 2 N py 178 -7.448080 7 C py 233 6.532720 9 C pz 14 -5.267534 1 O s 123 5.212948 5 C px Vector 119 Occ=0.000000D+00 E= 5.182136D-01 MO Center= 1.8D-01, 2.0D-02, -4.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 9.180024 13 C py 97 -6.917153 4 C py 203 -6.546511 8 O s 96 -5.797994 4 C px 68 5.643118 3 O s 41 -5.591882 2 N s 42 5.566591 2 N px 124 5.091678 5 C py 232 -4.866321 9 C py 177 4.786607 7 C px Vector 120 Occ=0.000000D+00 E= 5.345274D-01 MO Center= 2.8D-01, 1.3D+00, 6.1D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 27.858932 4 C s 149 -23.408457 6 C s 257 -18.025466 10 N s 232 15.986043 9 C py 178 -11.070220 7 C py 259 -9.122450 10 N py 311 8.583022 12 O s 233 8.271746 9 C pz 150 6.445024 6 C px 41 -6.371092 2 N s Vector 121 Occ=0.000000D+00 E= 5.429919D-01 MO Center= 8.7D-02, 1.9D-02, 1.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 19.385435 4 C s 149 -18.947796 6 C s 257 -10.445060 10 N s 340 8.730697 13 C py 41 8.334067 2 N s 284 6.324413 11 O s 178 -6.221770 7 C py 177 5.971119 7 C px 68 -5.680452 3 O s 232 5.523022 9 C py Vector 122 Occ=0.000000D+00 E= 5.463561D-01 MO Center= -1.8D-01, -6.5D-01, -7.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -39.685062 6 C s 95 39.399637 4 C s 231 12.198306 9 C px 178 -12.020144 7 C py 232 11.745655 9 C py 177 11.571779 7 C px 341 8.418199 13 C pz 365 7.637339 14 O s 233 7.592858 9 C pz 123 6.518222 5 C px Vector 123 Occ=0.000000D+00 E= 5.547998D-01 MO Center= -7.2D-01, -3.1D-01, -2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 21.805925 2 N s 14 -9.325756 1 O s 68 -8.300204 3 O s 257 6.708370 10 N s 95 -6.327687 4 C s 284 -5.871046 11 O s 149 4.543182 6 C s 311 -3.887949 12 O s 96 3.725405 4 C px 341 -3.707439 13 C pz Vector 124 Occ=0.000000D+00 E= 5.583127D-01 MO Center= -1.1D+00, -1.9D-01, -4.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 17.002830 10 N s 41 14.587169 2 N s 232 -10.343333 9 C py 178 7.496976 7 C py 95 -7.367284 4 C s 284 -7.155758 11 O s 97 7.072569 4 C py 339 6.498102 13 C px 68 -5.938142 3 O s 42 -5.051752 2 N px Vector 125 Occ=0.000000D+00 E= 5.732140D-01 MO Center= -3.8D-01, 1.1D+00, -6.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 15.482500 14 O s 149 -13.154738 6 C s 257 11.417367 10 N s 95 10.612477 4 C s 231 8.366650 9 C px 421 -8.240884 19 H s 258 -6.228884 10 N px 284 -6.009877 11 O s 340 -5.405406 13 C py 338 -4.819227 13 C s Vector 126 Occ=0.000000D+00 E= 5.811381D-01 MO Center= -3.8D-01, 3.8D-01, -1.5D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 28.370913 10 N s 41 -17.785739 2 N s 232 -13.123130 9 C py 284 -12.644473 11 O s 311 -10.784992 12 O s 14 10.065642 1 O s 97 -9.383880 4 C py 259 5.548115 10 N py 43 5.096013 2 N py 68 4.402807 3 O s Vector 127 Occ=0.000000D+00 E= 5.996763D-01 MO Center= 3.5D-01, -2.3D-01, 2.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -36.829205 6 C s 95 35.849523 4 C s 41 -16.832575 2 N s 178 -12.464047 7 C py 232 11.589206 9 C py 231 10.976475 9 C px 68 8.629634 3 O s 177 8.146179 7 C px 311 7.806789 12 O s 233 6.203816 9 C pz Vector 128 Occ=0.000000D+00 E= 6.222626D-01 MO Center= 1.1D+00, -2.8D-01, 1.1D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 12.937637 6 C s 95 -11.337895 4 C s 284 6.429959 11 O s 68 -5.857197 3 O s 232 -5.577883 9 C py 14 5.350668 1 O s 43 4.968983 2 N py 311 -4.834073 12 O s 178 4.736208 7 C py 42 -4.641766 2 N px Vector 129 Occ=0.000000D+00 E= 6.377682D-01 MO Center= 5.2D-01, -2.4D-01, 3.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -12.660770 12 O s 149 -12.153350 6 C s 68 12.060790 3 O s 42 9.799964 2 N px 257 9.560648 10 N s 95 9.337223 4 C s 177 7.949397 7 C px 258 7.594842 10 N px 14 -7.410204 1 O s 123 6.155208 5 C px Vector 130 Occ=0.000000D+00 E= 6.441371D-01 MO Center= 7.2D-01, 8.1D-01, 4.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 15.673899 12 O s 284 -11.954001 11 O s 258 -9.605129 10 N px 260 -8.146833 10 N pz 340 -7.655693 13 C py 97 7.060014 4 C py 41 6.208885 2 N s 259 -5.948382 10 N py 232 5.463076 9 C py 401 -4.318076 17 H s Vector 131 Occ=0.000000D+00 E= 6.483494D-01 MO Center= 5.8D-01, -8.8D-01, 1.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 11.620957 3 O s 150 9.604572 6 C px 42 7.874276 2 N px 14 -6.992578 1 O s 392 -6.439761 16 H s 43 -6.338903 2 N py 41 -6.117894 2 N s 145 -5.607200 6 C s 118 5.572398 5 C s 172 5.467107 7 C s Vector 132 Occ=0.000000D+00 E= 6.636806D-01 MO Center= 5.6D-01, 2.0D-01, -2.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 6.551620 13 C py 257 5.353849 10 N s 95 5.228578 4 C s 149 -5.026401 6 C s 68 -4.779541 3 O s 150 4.787138 6 C px 42 -4.545876 2 N px 41 4.277288 2 N s 311 -3.849664 12 O s 96 3.248570 4 C px Vector 133 Occ=0.000000D+00 E= 6.752955D-01 MO Center= 5.8D-01, -1.5D-01, 9.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 7.580680 11 O s 340 -7.561413 13 C py 257 -6.154342 10 N s 14 -5.791044 1 O s 149 5.184750 6 C s 97 4.954694 4 C py 43 -4.869593 2 N py 68 4.585048 3 O s 232 4.396588 9 C py 42 4.302380 2 N px Vector 134 Occ=0.000000D+00 E= 6.818925D-01 MO Center= 5.4D-02, 3.9D-01, 4.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 26.397368 4 C s 149 -26.295696 6 C s 311 -13.579757 12 O s 284 13.404599 11 O s 68 -11.408344 3 O s 340 11.369760 13 C py 14 11.054299 1 O s 178 -10.321786 7 C py 42 -9.741847 2 N px 258 9.561129 10 N px Vector 135 Occ=0.000000D+00 E= 6.869276D-01 MO Center= 4.5D-01, -1.0D+00, -2.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 16.046618 1 O s 149 14.241006 6 C s 95 -12.885925 4 C s 68 -12.237943 3 O s 42 -10.517539 2 N px 43 9.552513 2 N py 232 -6.481666 9 C py 178 6.365504 7 C py 123 -6.288461 5 C px 97 -5.938226 4 C py Vector 136 Occ=0.000000D+00 E= 6.961439D-01 MO Center= 2.7D-01, -6.1D-01, -1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -17.489359 6 C s 95 16.573966 4 C s 97 8.204757 4 C py 14 -8.111314 1 O s 41 6.095694 2 N s 232 5.889300 9 C py 421 -5.471897 19 H s 178 -5.200932 7 C py 123 4.849852 5 C px 43 -4.653637 2 N py Vector 137 Occ=0.000000D+00 E= 7.003311D-01 MO Center= 1.1D+00, -5.2D-01, 1.8D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.188680 2 N s 149 -6.225838 6 C s 95 6.126882 4 C s 232 5.660593 9 C py 97 4.976978 4 C py 257 -4.830637 10 N s 311 4.047682 12 O s 98 3.886627 4 C pz 233 3.241088 9 C pz 96 3.196725 4 C px Vector 138 Occ=0.000000D+00 E= 7.107280D-01 MO Center= 4.1D-01, 5.2D-01, 3.3D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.368396 6 C s 95 -9.243516 4 C s 41 -8.102453 2 N s 257 -5.045490 10 N s 97 -4.876858 4 C py 177 -4.746677 7 C px 336 -3.924152 13 C py 68 3.389380 3 O s 284 3.279572 11 O s 340 -3.126362 13 C py Vector 139 Occ=0.000000D+00 E= 7.205182D-01 MO Center= 4.1D-01, -5.8D-01, 1.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 -6.957605 13 C py 41 6.556683 2 N s 95 -6.215438 4 C s 14 -5.833208 1 O s 43 -4.788869 2 N py 311 4.810932 12 O s 97 4.308441 4 C py 258 -4.278213 10 N px 177 -3.896918 7 C px 149 3.641972 6 C s Vector 140 Occ=0.000000D+00 E= 7.235549D-01 MO Center= 1.0D+00, 3.4D-01, 4.1D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 231 6.124518 9 C px 118 -5.352936 5 C s 177 -4.098566 7 C px 258 -3.957405 10 N px 145 3.522572 6 C s 150 3.515969 6 C px 120 -3.053880 5 C py 147 -3.038428 6 C py 257 3.023030 10 N s 96 2.972772 4 C px Vector 141 Occ=0.000000D+00 E= 7.470502D-01 MO Center= 1.9D-01, -1.4D-01, 1.9D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.640141 4 C s 149 -18.621870 6 C s 340 9.228868 13 C py 257 -8.918592 10 N s 177 7.825821 7 C px 284 5.660432 11 O s 178 -5.557640 7 C py 232 4.674803 9 C py 41 -4.394498 2 N s 258 4.127646 10 N px Vector 142 Occ=0.000000D+00 E= 7.530782D-01 MO Center= 1.0D+00, -3.6D-01, 1.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.684121 1 O s 95 5.526630 4 C s 149 -4.744373 6 C s 42 -4.306438 2 N px 172 -4.233431 7 C s 124 4.003160 5 C py 43 3.685366 2 N py 91 3.680963 4 C s 68 -3.648619 3 O s 147 3.530726 6 C py Vector 143 Occ=0.000000D+00 E= 7.593919D-01 MO Center= 1.3D-02, -4.8D-02, -2.2D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.845757 4 C s 149 -12.698885 6 C s 340 9.317926 13 C py 68 -5.713663 3 O s 14 4.902131 1 O s 42 -4.737004 2 N px 177 3.970555 7 C px 231 3.820626 9 C px 150 3.209135 6 C px 339 -3.204677 13 C px Vector 144 Occ=0.000000D+00 E= 7.774191D-01 MO Center= 7.4D-02, -9.0D-02, -2.8D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.913468 4 C s 149 -14.542374 6 C s 284 8.188843 11 O s 177 8.049153 7 C px 41 -7.367295 2 N s 311 -6.680535 12 O s 340 6.622655 13 C py 258 6.152140 10 N px 260 5.264089 10 N pz 150 -4.728100 6 C px Vector 145 Occ=0.000000D+00 E= 7.900401D-01 MO Center= -2.8D-01, -2.2D-01, 1.6D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.082340 6 C s 95 -6.045995 4 C s 411 -5.769744 18 H s 97 4.928414 4 C py 233 -4.760631 9 C pz 41 4.601420 2 N s 177 -4.540703 7 C px 340 -4.304862 13 C py 339 -3.860397 13 C px 232 -3.796112 9 C py Vector 146 Occ=0.000000D+00 E= 7.981877D-01 MO Center= -1.0D-01, 1.8D-01, -1.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.714102 10 N s 233 4.345282 9 C pz 260 -4.051654 10 N pz 149 -3.996356 6 C s 259 -3.752317 10 N py 338 -3.358773 13 C s 228 -3.317882 9 C py 284 -3.329132 11 O s 341 -3.239955 13 C pz 172 -2.844717 7 C s Vector 147 Occ=0.000000D+00 E= 8.053034D-01 MO Center= 5.5D-01, -6.5D-01, 1.6D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.156404 10 N s 41 4.575588 2 N s 227 4.428601 9 C px 232 -3.388914 9 C py 411 -2.867877 18 H s 93 2.796793 4 C py 172 -2.809567 7 C s 341 2.671366 13 C pz 421 -2.675422 19 H s 231 2.643154 9 C px Vector 148 Occ=0.000000D+00 E= 8.107026D-01 MO Center= 9.0D-01, -7.8D-01, -4.3D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.165005 2 N s 97 6.635120 4 C py 124 -5.547141 5 C py 340 -4.888069 13 C py 381 -4.096359 15 H s 14 -3.703813 1 O s 150 -3.721648 6 C px 123 3.684315 5 C px 232 3.284018 9 C py 151 3.255994 6 C py Vector 149 Occ=0.000000D+00 E= 8.272538D-01 MO Center= 6.3D-01, -5.3D-01, 1.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.394102 10 N s 124 -5.753230 5 C py 381 -4.760538 15 H s 120 -4.195808 5 C py 365 -3.254559 14 O s 41 3.226613 2 N s 382 -3.149981 15 H s 226 3.121770 9 C s 123 3.010203 5 C px 232 -2.838578 9 C py Vector 150 Occ=0.000000D+00 E= 8.313041D-01 MO Center= -1.3D-01, -7.5D-02, -4.7D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.943356 13 C s 257 3.086958 10 N s 227 2.921497 9 C px 172 -2.234421 7 C s 411 -1.920330 18 H s 150 -1.903754 6 C px 253 1.864609 10 N s 120 -1.765757 5 C py 381 -1.697183 15 H s 173 1.626104 7 C px Vector 151 Occ=0.000000D+00 E= 8.450780D-01 MO Center= 8.9D-01, -4.1D-01, -4.1D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 10.154562 6 C px 95 8.888402 4 C s 149 -6.745215 6 C s 146 5.397678 6 C px 392 -5.345090 16 H s 123 -5.275453 5 C px 42 -5.156711 2 N px 145 -5.005169 6 C s 391 -4.801082 16 H s 93 -4.721179 4 C py Vector 152 Occ=0.000000D+00 E= 8.570387D-01 MO Center= 1.6D+00, 4.9D-01, 5.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 9.594231 6 C px 95 8.122691 4 C s 231 8.008720 9 C px 149 -6.496720 6 C s 145 4.783306 6 C s 392 -4.174000 16 H s 391 -4.047234 16 H s 258 -3.475667 10 N px 96 3.247743 4 C px 177 -3.080733 7 C px Vector 153 Occ=0.000000D+00 E= 8.745688D-01 MO Center= 1.2D+00, 7.3D-01, 7.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.470334 10 N s 95 -4.089061 4 C s 150 -3.590441 6 C px 259 -3.016879 10 N py 124 2.956535 5 C py 97 -2.940611 4 C py 149 2.932486 6 C s 258 2.689720 10 N px 228 -2.569765 9 C py 253 2.510136 10 N s Vector 154 Occ=0.000000D+00 E= 8.854060D-01 MO Center= 6.2D-01, 1.1D-01, 4.4D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.889876 6 C s 41 5.388780 2 N s 227 -4.900598 9 C px 365 -4.379532 14 O s 173 -4.319276 7 C px 68 -3.155522 3 O s 95 3.103440 4 C s 229 -2.951967 9 C pz 336 -2.527628 13 C py 97 2.346070 4 C py Vector 155 Occ=0.000000D+00 E= 9.007552D-01 MO Center= 1.4D+00, -7.3D-01, 2.9D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.069590 6 C s 147 -5.575456 6 C py 119 -5.539356 5 C px 124 -3.987420 5 C py 92 -3.437973 4 C px 284 -3.217683 11 O s 118 -3.151812 5 C s 336 2.978572 13 C py 258 -2.942077 10 N px 174 -2.881968 7 C py Vector 156 Occ=0.000000D+00 E= 9.072957D-01 MO Center= 9.2D-01, -3.4D-01, 6.4D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 12.224642 6 C s 95 -10.726740 4 C s 227 -8.302876 9 C px 118 7.476343 5 C s 257 -6.864625 10 N s 177 -6.643801 7 C px 173 -6.598005 7 C px 147 5.516957 6 C py 91 -5.165915 4 C s 203 5.021777 8 O s Vector 157 Occ=0.000000D+00 E= 9.280722D-01 MO Center= 7.8D-01, 7.3D-01, 4.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 11.857887 10 N s 226 -7.615888 9 C s 95 -7.206131 4 C s 232 -6.510888 9 C py 149 4.926971 6 C s 311 -4.417010 12 O s 233 -2.959666 9 C pz 97 -2.864175 4 C py 178 2.668968 7 C py 145 2.338999 6 C s Vector 158 Occ=0.000000D+00 E= 9.352769D-01 MO Center= 1.1D+00, -4.3D-01, 7.9D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -16.827120 6 C s 95 16.057503 4 C s 118 10.961468 5 C s 257 7.688352 10 N s 231 7.393334 9 C px 150 7.293613 6 C px 92 -6.527413 4 C px 172 -6.179486 7 C s 226 -5.377741 9 C s 334 -4.712945 13 C s Vector 159 Occ=0.000000D+00 E= 9.474340D-01 MO Center= -8.1D-02, -3.5D-01, -5.1D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.597718 4 C s 149 -14.261557 6 C s 41 -10.126331 2 N s 118 7.899637 5 C s 92 -7.480280 4 C px 91 5.889233 4 C s 336 5.283435 13 C py 145 -5.256850 6 C s 43 -4.813182 2 N py 178 -4.768012 7 C py Vector 160 Occ=0.000000D+00 E= 9.678475D-01 MO Center= 9.0D-01, 2.4D-01, 4.6D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.997301 4 C s 149 -7.065115 6 C s 91 6.546163 4 C s 172 6.244917 7 C s 41 -5.719336 2 N s 177 5.333397 7 C px 203 -4.913258 8 O s 228 -3.703537 9 C py 226 -3.552248 9 C s 119 3.029880 5 C px Vector 161 Occ=0.000000D+00 E= 9.740181D-01 MO Center= 3.5D-01, -1.2D+00, -2.7D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 9.819432 2 N s 91 -9.020486 4 C s 93 6.916746 4 C py 119 -4.986334 5 C px 334 -4.423512 13 C s 97 4.129220 4 C py 92 -4.011936 4 C px 118 3.757705 5 C s 258 -3.247569 10 N px 145 3.211529 6 C s Vector 162 Occ=0.000000D+00 E= 9.837755D-01 MO Center= 4.1D-01, 4.7D-02, 1.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 12.384889 9 C s 95 8.379298 4 C s 149 -7.137289 6 C s 172 -5.861580 7 C s 173 5.533548 7 C px 91 5.476790 4 C s 232 4.697868 9 C py 257 -4.389913 10 N s 93 4.273898 4 C py 231 4.046316 9 C px Vector 163 Occ=0.000000D+00 E= 9.913880D-01 MO Center= 1.2D+00, 3.9D-02, 2.8D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 173 10.367964 7 C px 95 -9.051024 4 C s 149 7.571755 6 C s 91 -7.287805 4 C s 147 -7.315065 6 C py 203 -6.910874 8 O s 172 6.064449 7 C s 119 -5.996679 5 C px 93 5.861502 4 C py 145 -5.651526 6 C s Vector 164 Occ=0.000000D+00 E= 1.005818D+00 MO Center= 5.6D-02, 7.5D-01, 2.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.056153 6 C s 228 -7.812103 9 C py 118 -6.674038 5 C s 174 6.471114 7 C py 334 -4.997864 13 C s 95 -4.461193 4 C s 149 4.299630 6 C s 92 3.912902 4 C px 229 -3.434230 9 C pz 203 -3.326459 8 O s Vector 165 Occ=0.000000D+00 E= 1.013289D+00 MO Center= 1.1D-01, -1.9D-01, -2.8D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.472528 13 C s 118 -5.527625 5 C s 92 4.780566 4 C px 257 -4.756210 10 N s 232 4.254203 9 C py 93 -3.535945 4 C py 336 -3.333339 13 C py 340 -3.214908 13 C py 339 -3.089056 13 C px 41 -2.977293 2 N s Vector 166 Occ=0.000000D+00 E= 1.019011D+00 MO Center= -2.2D-01, -9.8D-01, -4.1D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -18.275721 6 C s 95 18.121077 4 C s 41 -5.877464 2 N s 177 5.861491 7 C px 178 -5.191668 7 C py 231 5.087014 9 C px 91 4.973124 4 C s 93 -4.328657 4 C py 118 3.652844 5 C s 123 3.657928 5 C px Vector 167 Occ=0.000000D+00 E= 1.027444D+00 MO Center= -6.7D-01, -8.0D-02, 9.0D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -16.494131 6 C s 95 15.604400 4 C s 231 6.378688 9 C px 232 5.228101 9 C py 178 -4.441624 7 C py 177 4.391054 7 C px 97 3.425621 4 C py 98 3.288661 4 C pz 150 3.093223 6 C px 259 -3.041400 10 N py Vector 168 Occ=0.000000D+00 E= 1.030044D+00 MO Center= 1.0D-01, 9.4D-01, 1.1D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 13.773120 6 C s 95 -11.213118 4 C s 257 -7.925718 10 N s 177 -6.646629 7 C px 174 -5.344794 7 C py 203 5.359838 8 O s 340 -4.769737 13 C py 226 4.600581 9 C s 231 -3.641268 9 C px 233 -3.574543 9 C pz Vector 169 Occ=0.000000D+00 E= 1.054881D+00 MO Center= 1.5D-01, 5.9D-01, 6.6D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.498924 7 C s 203 -7.114075 8 O s 174 5.955005 7 C py 227 -4.368313 9 C px 95 3.945566 4 C s 229 -2.845021 9 C pz 175 2.478394 7 C pz 149 -2.389097 6 C s 228 -2.333570 9 C py 145 2.117943 6 C s Vector 170 Occ=0.000000D+00 E= 1.069777D+00 MO Center= -2.3D-01, -9.9D-01, -1.8D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 8.071978 2 N s 226 7.271026 9 C s 172 -5.824151 7 C s 95 -5.303278 4 C s 149 5.049011 6 C s 68 -4.243243 3 O s 173 3.338352 7 C px 340 3.264514 13 C py 145 2.868637 6 C s 284 2.789905 11 O s Vector 171 Occ=0.000000D+00 E= 1.090875D+00 MO Center= 2.7D-01, 9.6D-01, 3.9D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.612789 10 N s 226 5.976528 9 C s 95 -4.679209 4 C s 334 -4.112422 13 C s 149 3.815578 6 C s 365 -3.586770 14 O s 311 -3.102298 12 O s 145 2.914755 6 C s 228 -2.831195 9 C py 337 -2.693381 13 C pz Vector 172 Occ=0.000000D+00 E= 1.095848D+00 MO Center= 4.8D-01, -5.0D-01, -3.4D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.843260 4 C s 149 -11.045879 6 C s 91 -8.459425 4 C s 334 7.737276 13 C s 41 -7.399495 2 N s 178 -5.236749 7 C py 231 4.001581 9 C px 93 -3.939841 4 C py 120 3.905764 5 C py 232 3.914385 9 C py Vector 173 Occ=0.000000D+00 E= 1.115126D+00 MO Center= 5.7D-01, 6.8D-01, 3.2D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.404935 6 C s 118 -8.104722 5 C s 174 6.399061 7 C py 257 6.367655 10 N s 91 5.910298 4 C s 173 -5.766230 7 C px 227 -4.352841 9 C px 334 -4.251085 13 C s 284 -4.177676 11 O s 340 -4.019709 13 C py Vector 174 Occ=0.000000D+00 E= 1.127422D+00 MO Center= 4.1D-01, -1.7D-01, 2.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 7.992801 5 C s 95 7.471338 4 C s 149 -7.379022 6 C s 91 -5.818200 4 C s 92 -3.765478 4 C px 119 -3.761312 5 C px 41 -3.393299 2 N s 340 3.207256 13 C py 145 -3.129386 6 C s 177 2.815224 7 C px Vector 175 Occ=0.000000D+00 E= 1.139035D+00 MO Center= 7.9D-01, -2.4D-01, 6.3D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 13.455028 6 C s 172 -12.804679 7 C s 226 10.077165 9 C s 118 -9.125772 5 C s 91 8.947118 4 C s 146 -7.988056 6 C px 95 7.551756 4 C s 174 7.004419 7 C py 149 -6.849650 6 C s 334 -6.719405 13 C s Vector 176 Occ=0.000000D+00 E= 1.156455D+00 MO Center= 2.8D-01, 6.3D-01, 1.2D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.956502 4 C s 149 -14.929996 6 C s 172 -11.314721 7 C s 226 9.574606 9 C s 118 -6.179443 5 C s 91 6.029357 4 C s 178 -6.024637 7 C py 173 5.292266 7 C px 231 5.038179 9 C px 227 4.959506 9 C px Vector 177 Occ=0.000000D+00 E= 1.160837D+00 MO Center= -7.5D-02, -4.8D-02, -5.5D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 9.467074 13 C s 227 7.215836 9 C px 172 -6.339488 7 C s 173 4.258631 7 C px 174 -4.188954 7 C py 118 3.881551 5 C s 229 3.745378 9 C pz 145 -3.603142 6 C s 336 3.060184 13 C py 91 -3.022759 4 C s Vector 178 Occ=0.000000D+00 E= 1.191512D+00 MO Center= -2.8D-01, 3.9D-01, -4.4D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 13.308735 9 C s 172 -10.466848 7 C s 334 -5.281389 13 C s 173 4.818668 7 C px 91 4.698322 4 C s 95 -4.667817 4 C s 227 4.475897 9 C px 335 -4.461097 13 C px 149 3.300592 6 C s 118 -3.153121 5 C s Vector 179 Occ=0.000000D+00 E= 1.203922D+00 MO Center= 8.3D-03, -3.1D-01, -9.4D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 6.136456 6 C s 172 -3.992147 7 C s 311 -3.585558 12 O s 91 3.173179 4 C s 149 -3.036989 6 C s 95 3.011423 4 C s 257 2.923570 10 N s 334 -2.924032 13 C s 226 2.861880 9 C s 336 2.827684 13 C py Vector 180 Occ=0.000000D+00 E= 1.214797D+00 MO Center= -9.9D-02, 7.2D-02, -1.2D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -11.184223 6 C s 118 11.113776 5 C s 120 4.374210 5 C py 92 -3.989886 4 C px 146 4.003563 6 C px 336 3.600148 13 C py 174 -3.201328 7 C py 41 -3.041292 2 N s 253 3.000233 10 N s 172 2.555420 7 C s Vector 181 Occ=0.000000D+00 E= 1.224177D+00 MO Center= -8.9D-02, -5.5D-01, -8.9D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.148607 4 C s 149 -12.853722 6 C s 118 10.760779 5 C s 91 -9.903152 4 C s 145 -8.101669 6 C s 41 -6.507725 2 N s 120 4.992745 5 C py 231 4.725384 9 C px 178 -4.682599 7 C py 226 4.052239 9 C s Vector 182 Occ=0.000000D+00 E= 1.225726D+00 MO Center= -4.8D-01, -5.9D-01, -9.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -10.395984 6 C s 95 9.969350 4 C s 37 -5.387946 2 N s 145 -5.069703 6 C s 177 4.842324 7 C px 118 4.272110 5 C s 340 3.965959 13 C py 14 3.397550 1 O s 41 -3.138051 2 N s 124 3.099399 5 C py Vector 183 Occ=0.000000D+00 E= 1.235942D+00 MO Center= -2.5D-01, 1.5D-01, 1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.806621 4 C s 172 -5.591892 7 C s 149 -5.548656 6 C s 334 4.642092 13 C s 226 3.290808 9 C s 340 3.224161 13 C py 145 3.016797 6 C s 311 -2.994396 12 O s 118 -2.962509 5 C s 365 -2.388467 14 O s Vector 184 Occ=0.000000D+00 E= 1.242334D+00 MO Center= 4.2D-01, 6.3D-01, 5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.903055 4 C s 311 3.472968 12 O s 334 -3.151328 13 C s 95 2.714265 4 C s 149 -2.683725 6 C s 203 -2.615251 8 O s 14 2.600789 1 O s 93 2.574831 4 C py 227 2.522860 9 C px 118 -2.465071 5 C s Vector 185 Occ=0.000000D+00 E= 1.252683D+00 MO Center= 7.3D-01, 8.9D-01, 4.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -14.842654 6 C s 95 14.365107 4 C s 172 -9.109458 7 C s 178 -8.383565 7 C py 232 7.823625 9 C py 257 -4.536689 10 N s 231 4.396881 9 C px 365 4.197273 14 O s 203 4.132654 8 O s 145 3.628583 6 C s Vector 186 Occ=0.000000D+00 E= 1.255047D+00 MO Center= -4.6D-01, -1.2D+00, -3.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.324472 6 C s 118 -9.054767 5 C s 91 8.579494 4 C s 149 -7.195945 6 C s 95 6.132692 4 C s 334 -5.948478 13 C s 37 -4.173113 2 N s 172 -3.689151 7 C s 146 -3.569115 6 C px 231 3.431358 9 C px Vector 187 Occ=0.000000D+00 E= 1.256118D+00 MO Center= -2.7D-01, -1.0D+00, -3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -9.871441 5 C s 91 9.365971 4 C s 145 7.631316 6 C s 172 -3.860378 7 C s 340 3.609974 13 C py 146 -3.457998 6 C px 334 -3.388090 13 C s 120 -3.257360 5 C py 92 3.218011 4 C px 95 3.232187 4 C s Vector 188 Occ=0.000000D+00 E= 1.264845D+00 MO Center= -2.4D-01, -4.9D-01, -3.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 5.803910 9 C s 173 5.118563 7 C px 149 -4.593161 6 C s 227 4.498483 9 C px 95 4.020717 4 C s 177 3.863684 7 C px 92 -3.613840 4 C px 203 -3.360116 8 O s 257 3.310679 10 N s 172 -3.033031 7 C s Vector 189 Occ=0.000000D+00 E= 1.277334D+00 MO Center= 4.4D-01, 2.1D-01, 1.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.862321 6 C s 149 -5.980320 6 C s 95 5.558524 4 C s 118 -5.327186 5 C s 119 -5.016125 5 C px 203 -4.372413 8 O s 174 4.319390 7 C py 68 4.280841 3 O s 120 -4.199057 5 C py 146 -4.059888 6 C px Vector 190 Occ=0.000000D+00 E= 1.279850D+00 MO Center= 8.8D-01, 6.1D-01, 4.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -15.362537 6 C s 95 14.409056 4 C s 231 6.579577 9 C px 14 4.816486 1 O s 178 -4.796120 7 C py 233 4.712154 9 C pz 145 -4.184068 6 C s 179 -4.169305 7 C pz 340 4.014688 13 C py 365 3.831463 14 O s Vector 191 Occ=0.000000D+00 E= 1.287150D+00 MO Center= -1.8D-01, 5.5D-02, 1.8D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.958392 4 C s 149 -14.983309 6 C s 145 8.655549 6 C s 340 6.070365 13 C py 178 -5.303314 7 C py 284 5.061678 11 O s 91 -4.889387 4 C s 257 -4.867669 10 N s 68 3.922384 3 O s 120 -3.891322 5 C py Vector 192 Occ=0.000000D+00 E= 1.305916D+00 MO Center= -5.0D-01, 1.3D-01, -1.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -12.998302 6 C s 95 12.618615 4 C s 226 -7.425280 9 C s 172 6.911528 7 C s 173 -5.562849 7 C px 284 -4.981563 11 O s 231 4.756857 9 C px 227 -4.643549 9 C px 340 4.532087 13 C py 93 4.064111 4 C py Vector 193 Occ=0.000000D+00 E= 1.312643D+00 MO Center= -5.3D-01, 1.4D-01, 7.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -10.235555 6 C s 118 9.771368 5 C s 172 9.143868 7 C s 95 7.242039 4 C s 149 -6.231541 6 C s 257 -6.022238 10 N s 146 5.139592 6 C px 120 4.980842 5 C py 91 -4.945315 4 C s 232 4.022259 9 C py Vector 194 Occ=0.000000D+00 E= 1.313559D+00 MO Center= -3.1D-01, -7.6D-01, -3.3D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.603242 4 C s 149 -8.487402 6 C s 226 -7.380702 9 C s 172 6.763064 7 C s 118 6.321122 5 C s 173 -5.582541 7 C px 68 -5.293921 3 O s 227 -5.216371 9 C px 91 -4.729428 4 C s 253 3.815464 10 N s Vector 195 Occ=0.000000D+00 E= 1.327967D+00 MO Center= 8.3D-02, 6.0D-01, -4.6D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 8.019284 11 O s 311 -7.831114 12 O s 334 -7.675945 13 C s 365 6.747525 14 O s 149 -6.522490 6 C s 95 6.109472 4 C s 258 5.154654 10 N px 172 4.883947 7 C s 254 4.090150 10 N px 256 3.941515 10 N pz Vector 196 Occ=0.000000D+00 E= 1.329516D+00 MO Center= -2.0D-01, 9.5D-02, -7.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -17.752459 6 C s 95 17.591622 4 C s 311 7.203478 12 O s 257 -6.282407 10 N s 178 -5.651839 7 C py 232 5.207382 9 C py 227 4.689098 9 C px 177 4.336993 7 C px 340 4.072112 13 C py 97 3.966055 4 C py Vector 197 Occ=0.000000D+00 E= 1.337183D+00 MO Center= -2.9D-01, -3.1D-01, -1.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -8.415463 5 C s 14 8.100475 1 O s 68 -7.454573 3 O s 149 7.024141 6 C s 311 -6.981731 12 O s 92 6.357644 4 C px 226 -6.255240 9 C s 42 -6.158867 2 N px 172 5.944661 7 C s 227 -5.743638 9 C px Vector 198 Occ=0.000000D+00 E= 1.347740D+00 MO Center= 1.1D-01, 2.4D-01, 3.2D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.432819 13 C s 172 6.052891 7 C s 228 5.120635 9 C py 118 -4.616786 5 C s 174 -4.543967 7 C py 41 4.356050 2 N s 92 4.144975 4 C px 253 -3.848660 10 N s 145 -3.811808 6 C s 97 3.684962 4 C py Vector 199 Occ=0.000000D+00 E= 1.359935D+00 MO Center= -8.1D-01, -1.5D-01, -2.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.788146 4 C s 149 -13.126802 6 C s 232 6.234995 9 C py 14 6.134899 1 O s 178 -5.674826 7 C py 118 -5.450401 5 C s 257 -5.387435 10 N s 340 4.569742 13 C py 41 -4.415834 2 N s 43 4.255050 2 N py Vector 200 Occ=0.000000D+00 E= 1.365572D+00 MO Center= 3.5D-01, -5.5D-01, -7.6D-03, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 14.888150 7 C s 227 -9.185535 9 C px 226 -6.517012 9 C s 145 -6.429168 6 C s 334 -6.293400 13 C s 173 -5.446383 7 C px 95 -5.356087 4 C s 149 4.736791 6 C s 254 3.697851 10 N px 14 -3.656472 1 O s Vector 201 Occ=0.000000D+00 E= 1.385958D+00 MO Center= 3.8D-01, 1.3D-01, 8.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 11.703943 5 C s 145 -9.277341 6 C s 172 7.881395 7 C s 226 -5.460330 9 C s 92 -5.338391 4 C px 14 -4.412686 1 O s 120 4.368762 5 C py 146 4.121832 6 C px 311 -3.675412 12 O s 68 3.392357 3 O s Vector 202 Occ=0.000000D+00 E= 1.395611D+00 MO Center= -6.6D-01, 5.8D-02, -4.0D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 7.658416 9 C px 172 -6.052268 7 C s 149 -5.859500 6 C s 68 -5.638758 3 O s 41 5.229871 2 N s 95 5.202894 4 C s 340 4.946717 13 C py 42 -4.770139 2 N px 253 4.710066 10 N s 284 -4.506961 11 O s Vector 203 Occ=0.000000D+00 E= 1.398678D+00 MO Center= -8.5D-02, -5.4D-01, -1.6D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 14.454444 6 C s 118 -9.831723 5 C s 37 8.442331 2 N s 172 -7.366673 7 C s 93 6.812181 4 C py 120 -6.658844 5 C py 41 5.859134 2 N s 146 -5.454219 6 C px 334 -5.296811 13 C s 91 4.727237 4 C s Vector 204 Occ=0.000000D+00 E= 1.411446D+00 MO Center= 6.5D-01, -1.3D-01, -6.0D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.862644 4 C s 334 -5.732998 13 C s 118 4.866084 5 C s 145 -4.888391 6 C s 93 4.408318 4 C py 147 4.250129 6 C py 119 3.198686 5 C px 284 3.213799 11 O s 172 -3.127347 7 C s 38 3.055497 2 N px Vector 205 Occ=0.000000D+00 E= 1.417253D+00 MO Center= -9.9D-03, 8.2D-02, 3.0D-03, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 4.514960 10 N s 334 -4.467441 13 C s 340 -4.095737 13 C py 365 4.042752 14 O s 41 -3.708348 2 N s 172 2.889638 7 C s 145 -2.869812 6 C s 68 2.774996 3 O s 311 -2.723126 12 O s 254 2.647503 10 N px Vector 206 Occ=0.000000D+00 E= 1.437036D+00 MO Center= 2.6D-01, -9.3D-02, 6.0D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 11.375322 13 C s 226 -7.859744 9 C s 14 6.041501 1 O s 93 -5.222339 4 C py 68 -4.821646 3 O s 42 -4.633764 2 N px 43 3.667078 2 N py 91 -3.548861 4 C s 173 -3.526115 7 C px 335 3.453640 13 C px Vector 207 Occ=0.000000D+00 E= 1.446262D+00 MO Center= 1.4D-01, 1.2D+00, 4.5D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 -6.907484 9 C py 91 6.511471 4 C s 334 -6.322201 13 C s 14 5.788335 1 O s 311 -5.703443 12 O s 119 5.539596 5 C px 147 5.285252 6 C py 253 5.242915 10 N s 340 5.212507 13 C py 174 4.899144 7 C py Vector 208 Occ=0.000000D+00 E= 1.464561D+00 MO Center= 6.2D-02, -7.4D-01, -3.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 10.192790 5 C s 92 -4.982589 4 C px 226 -4.832900 9 C s 42 3.839231 2 N px 41 -3.373440 2 N s 68 3.283238 3 O s 120 3.287376 5 C py 257 3.168159 10 N s 147 3.012973 6 C py 91 -2.994899 4 C s Vector 209 Occ=0.000000D+00 E= 1.479902D+00 MO Center= 3.3D-01, -4.2D-01, 3.2D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 10.908171 4 C s 172 -8.127854 7 C s 68 7.201241 3 O s 147 6.720934 6 C py 119 5.892238 5 C px 145 5.665360 6 C s 42 5.155517 2 N px 174 4.891302 7 C py 334 -4.599725 13 C s 284 -4.140372 11 O s Vector 210 Occ=0.000000D+00 E= 1.489404D+00 MO Center= 8.6D-01, -1.1D-01, 2.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 13.384986 4 C px 119 13.379682 5 C px 147 11.332372 6 C py 91 10.978037 4 C s 95 10.230757 4 C s 118 -9.109477 5 C s 172 -8.906717 7 C s 149 -8.809187 6 C s 173 -7.657383 7 C px 336 -7.373474 13 C py Vector 211 Occ=0.000000D+00 E= 1.501412D+00 MO Center= 3.6D-01, -4.8D-01, -1.6D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -8.044663 13 C s 145 7.757438 6 C s 149 -6.887159 6 C s 95 6.692582 4 C s 337 -3.994178 13 C pz 227 -3.462868 9 C px 232 3.253335 9 C py 174 3.098228 7 C py 146 -3.017785 6 C px 228 -2.976992 9 C py Vector 212 Occ=0.000000D+00 E= 1.506296D+00 MO Center= 4.3D-01, -7.7D-01, -3.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 19.006529 13 C s 93 -10.570579 4 C py 91 -8.742330 4 C s 95 8.713564 4 C s 149 -8.551876 6 C s 92 6.401221 4 C px 145 -5.902329 6 C s 120 5.544864 5 C py 336 -4.480194 13 C py 172 -4.405774 7 C s Vector 213 Occ=0.000000D+00 E= 1.520590D+00 MO Center= 1.2D-01, -1.5D-01, 1.5D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 15.243530 9 C s 173 10.936667 7 C px 118 -10.086372 5 C s 172 -9.502810 7 C s 227 7.702144 9 C px 95 6.866412 4 C s 147 -5.723358 6 C py 334 5.544371 13 C s 149 -5.162536 6 C s 92 5.112819 4 C px Vector 214 Occ=0.000000D+00 E= 1.525897D+00 MO Center= 5.1D-02, -1.6D-01, -5.6D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.612218 9 C s 41 7.529390 2 N s 334 -6.610921 13 C s 284 6.431770 11 O s 68 -6.135402 3 O s 336 -5.399645 13 C py 91 -5.084533 4 C s 337 -4.736969 13 C pz 257 -4.191093 10 N s 227 -3.957451 9 C px Vector 215 Occ=0.000000D+00 E= 1.542609D+00 MO Center= 2.2D-01, -1.5D-01, -8.3D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.126332 7 C s 118 5.990394 5 C s 91 -5.820880 4 C s 227 -5.532093 9 C px 334 -5.501156 13 C s 149 -4.785862 6 C s 119 -4.642473 5 C px 95 4.591671 4 C s 150 3.279213 6 C px 92 -3.173451 4 C px Vector 216 Occ=0.000000D+00 E= 1.547977D+00 MO Center= 1.1D-01, 1.2D-01, -4.0D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -9.951357 6 C s 95 9.185037 4 C s 145 8.241774 6 C s 91 6.151414 4 C s 172 -5.760181 7 C s 334 -4.969576 13 C s 118 -4.678329 5 C s 231 3.869066 9 C px 146 -3.660951 6 C px 174 3.584292 7 C py Vector 217 Occ=0.000000D+00 E= 1.553435D+00 MO Center= 2.7D-01, -1.3D-01, 1.9D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 12.645772 13 C s 226 -9.967069 9 C s 93 -7.029766 4 C py 95 5.352496 4 C s 147 5.327438 6 C py 149 -5.245217 6 C s 337 5.233924 13 C pz 335 5.016663 13 C px 173 -4.572962 7 C px 119 4.512537 5 C px Vector 218 Occ=0.000000D+00 E= 1.573045D+00 MO Center= 1.7D-02, -2.6D-01, -9.3D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.009587 9 C s 172 -8.436777 7 C s 118 -8.248402 5 C s 173 7.172148 7 C px 227 6.557934 9 C px 149 6.107246 6 C s 95 -6.060495 4 C s 257 4.117854 10 N s 92 3.053700 4 C px 147 -3.033905 6 C py Vector 219 Occ=0.000000D+00 E= 1.593019D+00 MO Center= 9.1D-01, -3.9D-03, 3.2D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.967099 4 C s 118 -7.846925 5 C s 150 -5.081956 6 C px 172 -4.925038 7 C s 227 4.894404 9 C px 119 4.655356 5 C px 95 -4.197223 4 C s 336 4.048229 13 C py 334 3.905897 13 C s 68 3.680599 3 O s Vector 220 Occ=0.000000D+00 E= 1.608466D+00 MO Center= -3.3D-01, 9.7D-01, -1.5D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.919629 13 C s 145 -7.178660 6 C s 91 -5.624203 4 C s 284 -5.621434 11 O s 227 5.581745 9 C px 173 4.707321 7 C px 257 4.486403 10 N s 118 4.362554 5 C s 149 -3.728382 6 C s 174 -3.697355 7 C py Vector 221 Occ=0.000000D+00 E= 1.615844D+00 MO Center= 8.8D-01, 5.6D-01, 4.6D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 11.916579 4 C s 172 -7.981751 7 C s 227 7.166928 9 C px 336 6.844558 13 C py 95 5.280812 4 C s 41 -4.758678 2 N s 149 -4.662419 6 C s 118 -4.120859 5 C s 401 -4.033787 17 H s 37 -3.158778 2 N s Vector 222 Occ=0.000000D+00 E= 1.631646D+00 MO Center= 1.4D-01, -2.8D-01, 6.2D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -7.774479 9 C s 172 7.538288 7 C s 334 7.014453 13 C s 118 4.090088 5 C s 411 -3.874290 18 H s 149 3.611564 6 C s 146 3.450086 6 C px 145 -3.158503 6 C s 391 -2.777835 16 H s 173 -2.728278 7 C px Vector 223 Occ=0.000000D+00 E= 1.649500D+00 MO Center= 2.3D-01, -2.1D-01, -1.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.790901 6 C s 284 4.295067 11 O s 68 4.013243 3 O s 334 -3.661369 13 C s 258 3.571100 10 N px 150 -3.439584 6 C px 257 -3.273437 10 N s 42 3.197698 2 N px 177 3.108587 7 C px 172 -3.016602 7 C s Vector 224 Occ=0.000000D+00 E= 1.680033D+00 MO Center= 2.2D-01, -5.3D-01, -2.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.749070 6 C s 95 -5.293484 4 C s 91 -4.031669 4 C s 365 -3.566555 14 O s 177 -3.328059 7 C px 226 2.755024 9 C s 150 2.660556 6 C px 336 -2.673595 13 C py 391 -2.567319 16 H s 334 2.282180 13 C s Vector 225 Occ=0.000000D+00 E= 1.702484D+00 MO Center= -1.8D-02, 1.6D-01, -1.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.586318 4 C s 361 -3.112652 14 O s 226 2.866649 9 C s 334 -2.273314 13 C s 149 -2.007448 6 C s 232 1.709854 9 C py 124 -1.666444 5 C py 255 1.674419 10 N py 95 1.562780 4 C s 340 -1.470292 13 C py Vector 226 Occ=0.000000D+00 E= 1.714037D+00 MO Center= -1.6D-01, -1.1D+00, -2.7D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.872336 7 C s 226 -4.768385 9 C s 68 -3.371786 3 O s 381 2.761154 15 H s 124 2.725341 5 C py 123 -2.553503 5 C px 118 -2.401239 5 C s 42 -2.272378 2 N px 340 2.163868 13 C py 14 2.115981 1 O s Vector 227 Occ=0.000000D+00 E= 1.729682D+00 MO Center= 4.9D-01, 1.3D+00, 6.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 10.555462 10 N s 91 8.102339 4 C s 172 -6.801176 7 C s 336 5.208970 13 C py 232 -4.952937 9 C py 253 4.921683 10 N s 311 -4.244919 12 O s 334 -4.073867 13 C s 145 3.868068 6 C s 228 -3.683126 9 C py Vector 228 Occ=0.000000D+00 E= 1.740197D+00 MO Center= -5.9D-01, 6.3D-02, -1.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.245763 6 C s 95 -5.159508 4 C s 411 -4.456025 18 H s 91 3.757977 4 C s 145 3.524693 6 C s 335 -3.537339 13 C px 410 -3.450319 18 H s 150 -3.040308 6 C px 231 -2.923336 9 C px 233 -2.795511 9 C pz Vector 229 Occ=0.000000D+00 E= 1.754624D+00 MO Center= 1.5D-01, -3.6D-01, 1.5D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 4.157747 10 N s 68 4.005457 3 O s 149 -3.857218 6 C s 226 -3.816225 9 C s 95 3.123194 4 C s 120 3.112053 5 C py 311 -3.001836 12 O s 41 -2.942732 2 N s 124 2.914369 5 C py 253 2.889510 10 N s Vector 230 Occ=0.000000D+00 E= 1.783824D+00 MO Center= -3.1D-01, 2.7D-01, 4.8D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.724779 4 C s 149 -4.597751 6 C s 257 -3.973758 10 N s 118 3.665851 5 C s 37 -3.375214 2 N s 232 2.453265 9 C py 92 -2.183278 4 C px 311 2.179721 12 O s 178 -1.961648 7 C py 421 -1.901639 19 H s Vector 231 Occ=0.000000D+00 E= 1.795415D+00 MO Center= -2.0D-01, -1.0D+00, -3.1D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.441835 2 N s 93 4.938646 4 C py 334 -4.798354 13 C s 284 4.640342 11 O s 41 3.597910 2 N s 257 -3.369576 10 N s 92 3.073889 4 C px 97 2.744334 4 C py 14 -2.708913 1 O s 335 -2.507874 13 C px Vector 232 Occ=0.000000D+00 E= 1.809133D+00 MO Center= -1.3D-02, 5.0D-01, 3.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.242711 13 C s 91 -8.925257 4 C s 257 -8.784527 10 N s 226 -8.711568 9 C s 95 7.819982 4 C s 41 -7.449291 2 N s 311 7.389801 12 O s 149 -6.403590 6 C s 118 5.647653 5 C s 14 5.128553 1 O s Vector 233 Occ=0.000000D+00 E= 1.815998D+00 MO Center= -1.6D-01, -2.4D-01, -1.1D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 11.063124 9 C s 172 -9.139740 7 C s 41 5.352812 2 N s 91 -4.577127 4 C s 257 -4.205442 10 N s 95 -3.573658 4 C s 173 3.489175 7 C px 227 3.495230 9 C px 149 3.450907 6 C s 228 2.935731 9 C py Vector 234 Occ=0.000000D+00 E= 1.830765D+00 MO Center= -7.0D-01, -1.7D+00, -4.6D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 15.835693 2 N s 226 -9.533715 9 C s 14 -7.319076 1 O s 68 -6.020035 3 O s 95 -5.791107 4 C s 97 5.585297 4 C py 334 5.515554 13 C s 149 4.927147 6 C s 145 -4.385525 6 C s 340 -4.228921 13 C py Vector 235 Occ=0.000000D+00 E= 1.839539D+00 MO Center= -2.8D-01, 1.3D+00, 4.4D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 12.078001 4 C s 257 -12.039050 10 N s 118 -7.648968 5 C s 284 7.625645 11 O s 253 6.889917 10 N s 334 -6.773096 13 C s 41 -5.869451 2 N s 232 5.612347 9 C py 145 5.139518 6 C s 174 5.133016 7 C py Vector 236 Occ=0.000000D+00 E= 1.854374D+00 MO Center= 8.4D-01, -1.8D-01, 1.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 18.144948 5 C s 145 -15.581941 6 C s 91 -13.807139 4 C s 172 10.694593 7 C s 37 4.166478 2 N s 226 -3.404601 9 C s 95 -3.310527 4 C s 92 -3.192325 4 C px 199 -3.182149 8 O s 119 -2.960414 5 C px Vector 237 Occ=0.000000D+00 E= 1.864286D+00 MO Center= -3.8D-01, 2.1D-01, 1.0D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -8.738062 10 N s 91 8.095832 4 C s 226 6.900001 9 C s 118 -6.743575 5 C s 14 -5.115328 1 O s 227 -5.098857 9 C px 253 -4.391291 10 N s 232 3.824849 9 C py 255 3.716590 10 N py 145 3.516315 6 C s Vector 238 Occ=0.000000D+00 E= 1.880534D+00 MO Center= -4.1D-02, 6.8D-01, 3.0D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 7.313405 12 O s 284 -5.487909 11 O s 227 -4.704517 9 C px 41 4.673392 2 N s 258 -4.218397 10 N px 173 -4.188129 7 C px 336 -3.908867 13 C py 93 -3.579015 4 C py 257 -3.554109 10 N s 260 -3.302649 10 N pz Vector 239 Occ=0.000000D+00 E= 1.886518D+00 MO Center= -7.2D-02, 1.7D-01, -1.4D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.157410 4 C s 149 -4.637091 6 C s 93 3.661671 4 C py 145 3.666359 6 C s 91 -3.512720 4 C s 172 -3.388192 7 C s 92 -3.216568 4 C px 226 3.230796 9 C s 311 -3.077671 12 O s 336 2.987683 13 C py Vector 240 Occ=0.000000D+00 E= 1.923497D+00 MO Center= -4.8D-01, -1.3D+00, -4.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.015644 1 O s 68 -7.789465 3 O s 42 -5.844903 2 N px 145 -4.419252 6 C s 43 4.356953 2 N py 228 2.977078 9 C py 311 2.866721 12 O s 253 -2.847236 10 N s 64 2.587874 3 O s 284 -2.574247 11 O s Vector 241 Occ=0.000000D+00 E= 1.939946D+00 MO Center= -2.5D-01, -7.2D-01, -9.2D-02, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 12.060036 6 C s 118 -9.154923 5 C s 68 -8.304408 3 O s 14 6.860821 1 O s 334 -6.540728 13 C s 257 6.309831 10 N s 91 6.229366 4 C s 42 -6.165371 2 N px 95 5.699324 4 C s 149 -5.531679 6 C s Vector 242 Occ=0.000000D+00 E= 1.956182D+00 MO Center= 1.5D-01, 1.2D-01, 2.2D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 19.139588 6 C s 118 -16.959737 5 C s 334 -9.495229 13 C s 311 9.061168 12 O s 172 -8.973381 7 C s 93 7.928471 4 C py 41 7.598596 2 N s 284 -7.226209 11 O s 120 -6.846590 5 C py 91 6.440390 4 C s Vector 243 Occ=0.000000D+00 E= 1.973619D+00 MO Center= -3.7D-01, 3.8D-01, 9.5D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 9.642606 5 C s 172 9.598274 7 C s 145 -9.368121 6 C s 226 -7.222874 9 C s 254 4.508004 10 N px 92 -4.148750 4 C px 284 -4.118279 11 O s 253 3.980550 10 N s 146 3.760659 6 C px 93 -3.536873 4 C py Vector 244 Occ=0.000000D+00 E= 1.995674D+00 MO Center= 4.6D-01, 7.5D-01, 4.5D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.914352 5 C s 149 3.169529 6 C s 255 3.117531 10 N py 227 -3.071978 9 C px 91 -3.045560 4 C s 37 2.860774 2 N s 95 -2.399823 4 C s 380 -2.130836 15 H s 177 -2.067306 7 C px 228 1.995665 9 C py Vector 245 Occ=0.000000D+00 E= 1.997630D+00 MO Center= 7.5D-01, 5.2D-01, 3.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.071623 5 C s 334 -5.304507 13 C s 226 5.181317 9 C s 257 -5.033908 10 N s 336 4.168873 13 C py 93 3.926269 4 C py 145 -3.300294 6 C s 92 -3.278681 4 C px 14 2.871885 1 O s 172 -2.806396 7 C s Vector 246 Occ=0.000000D+00 E= 2.012815D+00 MO Center= -4.9D-01, -3.2D-01, -4.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.658681 13 C s 118 -5.320962 5 C s 228 5.332975 9 C py 226 -5.261361 9 C s 229 3.952093 9 C pz 336 3.609174 13 C py 38 -3.443752 2 N px 365 2.852979 14 O s 14 -2.740088 1 O s 254 -2.679196 10 N px Vector 247 Occ=0.000000D+00 E= 2.029731D+00 MO Center= -1.9D-01, -4.8D-01, -2.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 8.127521 5 C s 334 5.488014 13 C s 226 -4.054630 9 C s 227 3.523849 9 C px 41 3.463129 2 N s 145 -3.173708 6 C s 92 -3.135123 4 C px 14 -3.075840 1 O s 91 -2.902598 4 C s 172 -2.794539 7 C s Vector 248 Occ=0.000000D+00 E= 2.059048D+00 MO Center= -2.8D-01, 1.4D+00, 4.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 -9.157277 9 C px 172 9.028256 7 C s 37 4.754439 2 N s 255 4.685527 10 N py 173 -4.508883 7 C px 334 -4.514616 13 C s 256 3.940215 10 N pz 307 -3.709860 12 O s 253 -3.360278 10 N s 92 3.208243 4 C px Vector 249 Occ=0.000000D+00 E= 2.080960D+00 MO Center= -4.3D-01, -3.9D-01, -6.0D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.603747 6 C s 226 6.961713 9 C s 172 -6.300306 7 C s 91 -4.908980 4 C s 228 -4.798366 9 C py 92 -4.035199 4 C px 174 3.898444 7 C py 334 -3.820605 13 C s 336 -3.373600 13 C py 10 -3.232933 1 O s Vector 250 Occ=0.000000D+00 E= 2.092957D+00 MO Center= -1.9D-01, -8.3D-01, -2.2D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 12.758941 7 C s 145 -10.232732 6 C s 226 -8.872333 9 C s 336 8.186397 13 C py 93 8.046122 4 C py 92 -7.262973 4 C px 174 -6.533796 7 C py 118 6.483185 5 C s 38 5.889237 2 N px 228 5.354486 9 C py Vector 251 Occ=0.000000D+00 E= 2.116184D+00 MO Center= -1.3D-01, 9.6D-01, 3.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 4.820967 13 C py 226 -4.254726 9 C s 334 -4.162227 13 C s 91 3.648890 4 C s 253 3.447067 10 N s 257 -3.311355 10 N s 93 3.279447 4 C py 254 3.168687 10 N px 307 -2.833042 12 O s 335 -2.502406 13 C px Vector 252 Occ=0.000000D+00 E= 2.144667D+00 MO Center= 3.2D-01, -3.0D-02, -6.2D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.271085 13 C s 95 4.857416 4 C s 149 -4.579100 6 C s 118 -2.868237 5 C s 93 -2.847869 4 C py 226 -2.848117 9 C s 92 2.056202 4 C px 232 2.008813 9 C py 380 1.915074 15 H s 38 -1.834891 2 N px Vector 253 Occ=0.000000D+00 E= 2.162718D+00 MO Center= 1.2D-01, -1.1D+00, -1.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.876331 7 C s 145 -8.071946 6 C s 37 -7.690239 2 N s 118 7.034289 5 C s 227 -5.121477 9 C px 95 -4.160367 4 C s 146 3.836453 6 C px 120 3.785825 5 C py 149 3.663706 6 C s 226 -3.601183 9 C s Vector 254 Occ=0.000000D+00 E= 2.172749D+00 MO Center= 9.0D-02, 7.3D-01, 2.7D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.772255 7 C s 334 -5.129564 13 C s 227 -4.919011 9 C px 91 4.254509 4 C s 226 -3.630272 9 C s 37 -3.603522 2 N s 173 -3.345654 7 C px 149 3.110190 6 C s 95 -2.991736 4 C s 253 2.199912 10 N s Vector 255 Occ=0.000000D+00 E= 2.184697D+00 MO Center= 1.3D-01, -1.1D+00, -5.4D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 9.015592 4 C px 118 -7.527452 5 C s 39 4.889102 2 N py 37 4.825656 2 N s 119 4.789697 5 C px 336 -4.062908 13 C py 334 4.017125 13 C s 172 -2.744413 7 C s 93 -2.512468 4 C py 95 2.370572 4 C s Vector 256 Occ=0.000000D+00 E= 2.197284D+00 MO Center= -1.0D-02, 1.5D+00, 4.9D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.164344 9 C s 253 -8.983166 10 N s 334 -8.095804 13 C s 227 -5.100367 9 C px 145 4.395808 6 C s 174 3.216089 7 C py 280 3.230952 11 O s 118 -2.797494 5 C s 229 -2.786187 9 C pz 149 -2.677152 6 C s Vector 257 Occ=0.000000D+00 E= 2.253563D+00 MO Center= -4.7D-01, -5.4D-01, -5.0D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.577042 4 C s 37 -4.903812 2 N s 336 4.879512 13 C py 172 -3.528217 7 C s 149 3.388668 6 C s 95 -3.263917 4 C s 380 -3.090382 15 H s 390 2.403579 16 H s 131 -2.325587 5 C d -2 227 2.202212 9 C px Vector 258 Occ=0.000000D+00 E= 2.270585D+00 MO Center= -8.3D-01, -1.9D+00, -6.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 4.024821 9 C s 91 -2.626999 4 C s 253 -2.256826 10 N s 149 1.954155 6 C s 334 -1.927850 13 C s 95 -1.734501 4 C s 336 -1.639094 13 C py 118 1.462766 5 C s 37 1.286820 2 N s 280 1.032934 11 O s Vector 259 Occ=0.000000D+00 E= 2.311337D+00 MO Center= -3.8D-02, 5.0D-01, 2.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.010902 4 C s 149 -4.830071 6 C s 95 4.553231 4 C s 334 -4.020252 13 C s 336 3.933515 13 C py 172 -3.810248 7 C s 253 3.786031 10 N s 228 -3.594805 9 C py 145 3.505955 6 C s 174 3.049583 7 C py Vector 260 Occ=0.000000D+00 E= 2.342619D+00 MO Center= -4.7D-01, 1.0D+00, -2.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 1.771387 13 C py 227 -1.651356 9 C px 172 1.612824 7 C s 363 -1.608950 14 O py 365 1.502806 14 O s 118 1.446049 5 C s 340 -1.447134 13 C py 145 -1.423349 6 C s 258 -1.331274 10 N px 226 -1.287243 9 C s Vector 261 Occ=0.000000D+00 E= 2.379311D+00 MO Center= -3.4D-01, 1.1D-01, -4.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.295695 7 C s 145 -4.789913 6 C s 149 4.230842 6 C s 95 -3.598389 4 C s 228 3.591337 9 C py 253 -3.476939 10 N s 334 3.374916 13 C s 227 -3.248446 9 C px 118 2.685964 5 C s 174 -2.304585 7 C py Vector 262 Occ=0.000000D+00 E= 2.413848D+00 MO Center= -9.0D-01, -2.2D-01, -2.8D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.355436 13 C s 361 -2.699193 14 O s 227 -2.106179 9 C px 337 -1.940496 13 C pz 172 1.929413 7 C s 91 -1.887523 4 C s 118 1.831667 5 C s 173 -1.748218 7 C px 226 -1.686240 9 C s 149 1.655671 6 C s Vector 263 Occ=0.000000D+00 E= 2.445889D+00 MO Center= 7.7D-01, 5.8D-01, 2.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.845977 13 C s 199 9.235082 8 O s 226 -7.473900 9 C s 91 -6.335810 4 C s 400 -6.210251 17 H s 118 5.205127 5 C s 390 -4.469030 16 H s 228 3.846587 9 C py 380 3.504433 15 H s 162 3.273867 6 C d 2 Vector 264 Occ=0.000000D+00 E= 2.486882D+00 MO Center= -3.6D-01, 5.2D-01, 1.6D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.934473 6 C s 172 2.515115 7 C s 95 -2.477010 4 C s 178 1.613610 7 C py 400 -1.553455 17 H s 232 -1.476184 9 C py 226 -1.422908 9 C s 203 -1.240733 8 O s 231 -1.100112 9 C px 200 1.051669 8 O px Vector 265 Occ=0.000000D+00 E= 2.516792D+00 MO Center= -1.6D-01, 2.3D-01, -7.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 361 7.291556 14 O s 172 -5.279624 7 C s 149 -4.963966 6 C s 199 4.740500 8 O s 420 -4.330617 19 H s 337 4.223015 13 C pz 95 4.031444 4 C s 178 -2.792397 7 C py 364 2.781543 14 O pz 174 -2.744497 7 C py Vector 266 Occ=0.000000D+00 E= 2.546490D+00 MO Center= 1.3D+00, 1.3D+00, 7.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.859074 7 C s 199 -5.716475 8 O s 203 -5.038626 8 O s 95 -4.426502 4 C s 149 4.006111 6 C s 178 3.483848 7 C py 361 3.296254 14 O s 174 3.277281 7 C py 173 3.030638 7 C px 201 2.880189 8 O py Vector 267 Occ=0.000000D+00 E= 2.559105D+00 MO Center= -3.3D-01, 4.7D-01, -8.1D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.625869 4 C s 149 -7.663239 6 C s 226 6.572001 9 C s 336 -6.152088 13 C py 420 5.754392 19 H s 172 -5.416652 7 C s 199 4.081813 8 O s 92 3.955062 4 C px 253 -3.911147 10 N s 231 3.717344 9 C px Vector 268 Occ=0.000000D+00 E= 2.591960D+00 MO Center= 5.1D-01, 8.2D-01, 1.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.797379 7 C s 91 -6.953522 4 C s 334 5.929853 13 C s 226 -5.562939 9 C s 199 -4.267190 8 O s 400 4.222863 17 H s 420 3.457003 19 H s 361 -2.880087 14 O s 390 -2.596499 16 H s 149 -2.582623 6 C s Vector 269 Occ=0.000000D+00 E= 2.632064D+00 MO Center= 1.6D+00, 1.1D+00, 7.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.670233 7 C s 95 -3.880801 4 C s 390 -3.595738 16 H s 149 3.498963 6 C s 189 3.257588 7 C d 2 162 3.072035 6 C d 2 226 -3.009491 9 C s 200 -2.914150 8 O px 380 2.547070 15 H s 147 -2.371680 6 C py Vector 270 Occ=0.000000D+00 E= 2.701797D+00 MO Center= -5.9D-01, -1.2D+00, -3.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 6.469988 2 N s 10 -5.274674 1 O s 91 -5.177717 4 C s 334 4.902183 13 C s 118 4.635705 5 C s 253 4.291112 10 N s 280 -3.329092 11 O s 12 -3.068423 1 O py 39 -2.698257 2 N py 119 -2.289123 5 C px Vector 271 Occ=0.000000D+00 E= 2.718278D+00 MO Center= -2.0D-01, 8.8D-01, 6.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 -5.886799 12 O s 253 5.601941 10 N s 10 3.207508 1 O s 173 -2.904949 7 C px 255 2.811926 10 N py 257 -2.721618 10 N s 309 2.525991 12 O py 38 -2.488688 2 N px 227 -2.410209 9 C px 310 2.364208 12 O pz Vector 272 Occ=0.000000D+00 E= 2.723052D+00 MO Center= -1.5D+00, -5.6D-01, -3.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 7.629434 2 N s 149 6.234344 6 C s 95 -5.760576 4 C s 64 -5.694741 3 O s 253 -5.621867 10 N s 280 4.947850 11 O s 336 -4.456825 13 C py 65 -3.650042 3 O px 340 -3.204373 13 C py 91 -3.070222 4 C s Vector 273 Occ=0.000000D+00 E= 2.747047D+00 MO Center= -9.9D-01, 9.9D-01, 2.3D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.676924 4 C s 149 -9.004060 6 C s 172 -5.940961 7 C s 280 -5.905094 11 O s 254 -5.311683 10 N px 307 4.981123 12 O s 334 4.876236 13 C s 118 -4.802367 5 C s 227 4.531346 9 C px 256 -4.054684 10 N pz Vector 274 Occ=0.000000D+00 E= 2.782236D+00 MO Center= -3.2D-01, -1.1D+00, -2.2D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.512492 4 C s 149 -7.477333 6 C s 38 -5.460210 2 N px 10 4.724313 1 O s 64 -4.487925 3 O s 39 4.384539 2 N py 14 3.545421 1 O s 92 3.407399 4 C px 231 3.142528 9 C px 178 -2.943464 7 C py Vector 275 Occ=0.000000D+00 E= 2.822487D+00 MO Center= 1.8D-01, 2.9D-01, 2.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.149912 13 C s 95 -6.520411 4 C s 149 5.716670 6 C s 92 4.515449 4 C px 226 -4.443863 9 C s 39 3.363819 2 N py 91 -3.370197 4 C s 93 -3.371937 4 C py 38 -3.215918 2 N px 10 3.182152 1 O s Vector 276 Occ=0.000000D+00 E= 2.850159D+00 MO Center= -4.9D-02, -6.5D-02, 1.9D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.813166 10 N s 41 4.776476 2 N s 149 -4.521769 6 C s 334 3.697568 13 C s 95 2.760998 4 C s 226 -2.616464 9 C s 91 -2.243880 4 C s 390 -2.113775 16 H s 14 -2.066361 1 O s 239 -1.883270 9 C d -2 Vector 277 Occ=0.000000D+00 E= 2.866545D+00 MO Center= -6.0D-01, -4.5D-01, -6.4D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.556260 2 N s 257 -6.272987 10 N s 95 3.838548 4 C s 68 -3.813638 3 O s 91 -3.798311 4 C s 149 -3.524144 6 C s 336 -3.323796 13 C py 284 2.836673 11 O s 340 2.512299 13 C py 97 2.446477 4 C py Vector 278 Occ=0.000000D+00 E= 2.928955D+00 MO Center= 1.6D+00, -3.2D-01, 4.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 -3.479857 2 N s 14 3.211314 1 O s 380 -3.223745 15 H s 257 -2.514940 10 N s 334 -2.507038 13 C s 390 -2.171077 16 H s 91 2.084322 4 C s 145 2.093982 6 C s 172 -1.877190 7 C s 146 1.745562 6 C px Vector 279 Occ=0.000000D+00 E= 2.933133D+00 MO Center= 9.2D-01, -4.8D-01, 3.4D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.540274 10 N s 334 -2.683491 13 C s 95 -2.339100 4 C s 41 2.319231 2 N s 284 -2.001495 11 O s 361 1.728527 14 O s 68 -1.553773 3 O s 149 1.437663 6 C s 335 -1.428853 13 C px 243 -1.254896 9 C d 2 Vector 280 Occ=0.000000D+00 E= 3.007677D+00 MO Center= 9.5D-01, 3.9D-01, 3.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.852646 6 C s 95 4.483042 4 C s 226 -4.175192 9 C s 257 2.975019 10 N s 172 2.360602 7 C s 231 2.224491 9 C px 340 2.170311 13 C py 253 2.007685 10 N s 334 1.809999 13 C s 91 -1.728468 4 C s Vector 281 Occ=0.000000D+00 E= 3.011675D+00 MO Center= 7.8D-01, 2.8D-02, -1.5D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.286053 4 C s 149 -4.930828 6 C s 340 3.942351 13 C py 334 3.148028 13 C s 226 -2.908982 9 C s 41 -2.658933 2 N s 14 2.544996 1 O s 173 -2.380114 7 C px 92 2.044935 4 C px 119 2.049341 5 C px Vector 282 Occ=0.000000D+00 E= 3.032915D+00 MO Center= 9.1D-01, -1.2D-01, 1.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.088942 7 C s 226 -4.265131 9 C s 334 -3.976253 13 C s 118 3.884239 5 C s 227 -2.610741 9 C px 173 -2.440365 7 C px 92 -2.398774 4 C px 146 2.409723 6 C px 257 2.252612 10 N s 95 -1.956170 4 C s Vector 283 Occ=0.000000D+00 E= 3.040711D+00 MO Center= 3.3D-01, 1.8D-01, -2.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.979269 13 C s 91 -5.034029 4 C s 145 -5.000845 6 C s 93 -4.193423 4 C py 120 3.016619 5 C py 227 2.428409 9 C px 172 -2.395551 7 C s 118 2.220909 5 C s 336 -2.111032 13 C py 174 -1.970276 7 C py Vector 284 Occ=0.000000D+00 E= 3.124418D+00 MO Center= 1.4D-01, -2.4D-02, 4.8D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.813737 6 C s 95 2.784362 4 C s 227 1.609462 9 C px 361 1.457345 14 O s 256 -1.167280 10 N pz 254 -1.155983 10 N px 231 1.079867 9 C px 336 1.055723 13 C py 90 -1.042647 4 C pz 284 -1.036384 11 O s Vector 285 Occ=0.000000D+00 E= 3.196901D+00 MO Center= 1.0D+00, -4.2D-01, 1.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.411394 7 C s 334 -3.311666 13 C s 146 2.757237 6 C px 199 -2.559487 8 O s 119 -2.455640 5 C px 340 2.365451 13 C py 91 -2.274897 4 C s 232 -2.037639 9 C py 253 1.997017 10 N s 42 -1.780394 2 N px Vector 286 Occ=0.000000D+00 E= 3.212461D+00 MO Center= 1.3D+00, -6.2D-01, 1.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.791337 6 C s 91 4.549755 4 C s 120 -4.342688 5 C py 118 -4.167982 5 C s 146 -3.905180 6 C px 257 2.548347 10 N s 336 2.369910 13 C py 93 2.296644 4 C py 172 -2.112474 7 C s 104 1.828066 4 C d -2 Vector 287 Occ=0.000000D+00 E= 3.242063D+00 MO Center= 9.9D-01, -2.1D-01, 2.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.775210 4 C s 334 -1.982768 13 C s 118 -1.771552 5 C s 257 1.665394 10 N s 145 1.512147 6 C s 93 1.339591 4 C py 361 1.338405 14 O s 120 -1.329818 5 C py 337 1.257210 13 C pz 336 1.218494 13 C py Vector 288 Occ=0.000000D+00 E= 3.293728D+00 MO Center= 3.1D-01, 1.2D-01, 3.5D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.180572 13 C s 226 -4.915900 9 C s 172 3.677109 7 C s 410 -2.839219 18 H s 228 2.765964 9 C py 149 2.586352 6 C s 336 2.383334 13 C py 95 -2.317223 4 C s 174 -1.962601 7 C py 146 1.946707 6 C px Vector 289 Occ=0.000000D+00 E= 3.355324D+00 MO Center= 5.3D-01, -3.4D-01, 9.9D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.037115 13 C s 410 -2.864581 18 H s 145 -2.501196 6 C s 335 -2.343794 13 C px 172 2.205439 7 C s 226 -2.179190 9 C s 37 -1.238279 2 N s 380 1.238580 15 H s 118 1.043855 5 C s 174 -0.991625 7 C py Vector 290 Occ=0.000000D+00 E= 3.385654D+00 MO Center= 1.1D+00, -4.7D-01, 1.8D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 3.021270 5 C s 410 -2.383152 18 H s 91 -1.970694 4 C s 335 -1.789918 13 C px 146 1.773856 6 C px 226 -1.662556 9 C s 145 -1.640646 6 C s 172 1.511900 7 C s 173 -1.401626 7 C px 120 1.269622 5 C py Vector 291 Occ=0.000000D+00 E= 3.398164D+00 MO Center= 3.7D-01, -4.3D-01, 3.8D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.195951 13 C s 336 4.731236 13 C py 145 -4.322797 6 C s 410 -3.705097 18 H s 174 -3.527533 7 C py 226 -3.534833 9 C s 228 3.406244 9 C py 227 3.178883 9 C px 229 2.841861 9 C pz 118 2.599765 5 C s Vector 292 Occ=0.000000D+00 E= 3.429464D+00 MO Center= 6.3D-01, -8.6D-02, 1.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.099212 4 C s 226 -2.784269 9 C s 37 -2.517813 2 N s 253 2.244151 10 N s 185 -1.103367 7 C d -2 97 -1.095712 4 C py 340 1.053183 13 C py 332 1.005778 13 C py 131 -0.989454 5 C d -2 89 -0.976925 4 C py Vector 293 Occ=0.000000D+00 E= 3.437934D+00 MO Center= 7.8D-01, -3.1D-01, 1.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 5.064370 13 C s 149 -3.612069 6 C s 95 3.490405 4 C s 226 -3.143431 9 C s 145 -3.014301 6 C s 93 -2.186484 4 C py 91 -2.072414 4 C s 232 1.899352 9 C py 178 -1.678915 7 C py 162 1.470625 6 C d 2 Vector 294 Occ=0.000000D+00 E= 3.459583D+00 MO Center= 8.8D-01, -2.4D-01, 1.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -4.401609 5 C s 91 4.095368 4 C s 92 2.615600 4 C px 119 2.123252 5 C px 390 1.692858 16 H s 95 1.639307 4 C s 172 -1.508877 7 C s 146 -1.489304 6 C px 149 -1.266106 6 C s 185 1.111243 7 C d -2 Vector 295 Occ=0.000000D+00 E= 3.486588D+00 MO Center= 1.2D+00, -8.4D-01, 8.7D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -4.204798 9 C s 118 3.918268 5 C s 145 3.590602 6 C s 93 3.124043 4 C py 334 -2.906416 13 C s 173 -2.814271 7 C px 336 2.643168 13 C py 92 -2.074230 4 C px 380 -2.078735 15 H s 150 1.709817 6 C px Vector 296 Occ=0.000000D+00 E= 3.501611D+00 MO Center= 7.3D-01, -4.2D-01, 1.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.020208 5 C s 92 -2.932738 4 C px 93 2.698041 4 C py 336 2.635342 13 C py 41 1.796519 2 N s 37 -1.682606 2 N s 39 -1.654485 2 N py 410 -1.652392 18 H s 150 -1.566677 6 C px 119 -1.522544 5 C px Vector 297 Occ=0.000000D+00 E= 3.521449D+00 MO Center= 5.1D-01, -3.7D-02, 1.7D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -3.579691 4 C s 149 3.298502 6 C s 91 3.257110 4 C s 227 -2.959793 9 C px 173 -2.696806 7 C px 334 -2.624850 13 C s 337 -2.045599 13 C pz 253 -2.016433 10 N s 172 1.819234 7 C s 231 -1.737624 9 C px Vector 298 Occ=0.000000D+00 E= 3.546477D+00 MO Center= 5.1D-01, -3.0D-01, 3.5D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 337 2.406129 13 C pz 118 2.244553 5 C s 334 1.892782 13 C s 199 1.869355 8 O s 145 -1.847695 6 C s 162 1.807328 6 C d 2 131 1.665582 5 C d -2 226 -1.627531 9 C s 104 1.619222 4 C d -2 91 -1.610709 4 C s Vector 299 Occ=0.000000D+00 E= 3.563191D+00 MO Center= 6.2D-01, -1.2D-01, 1.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.135586 4 C s 118 -5.147813 5 C s 172 -3.906493 7 C s 334 3.393526 13 C s 119 2.789302 5 C px 146 -2.272845 6 C px 95 -2.209211 4 C s 92 2.154825 4 C px 149 2.025218 6 C s 410 -1.824978 18 H s Vector 300 Occ=0.000000D+00 E= 3.593344D+00 MO Center= 9.6D-01, -1.1D-01, 2.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.363830 6 C s 172 -3.668583 7 C s 199 3.034622 8 O s 173 -2.533750 7 C px 226 -2.348397 9 C s 253 2.141223 10 N s 41 1.728916 2 N s 124 -1.707734 5 C py 410 1.713121 18 H s 390 -1.652683 16 H s Vector 301 Occ=0.000000D+00 E= 3.613375D+00 MO Center= 1.0D+00, -1.0D-01, 2.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.512558 6 C s 95 4.412035 4 C s 228 -2.949967 9 C py 41 -2.741744 2 N s 174 2.686165 7 C py 172 -2.461033 7 C s 257 2.322958 10 N s 203 -1.712108 8 O s 334 -1.715467 13 C s 177 1.692369 7 C px Vector 302 Occ=0.000000D+00 E= 3.646789D+00 MO Center= 9.1D-01, -3.6D-02, 2.5D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.169390 6 C s 149 -4.033502 6 C s 95 3.834080 4 C s 172 -2.985960 7 C s 146 -2.710138 6 C px 174 1.824021 7 C py 178 -1.604861 7 C py 123 1.478931 5 C px 227 -1.478234 9 C px 177 1.454190 7 C px Vector 303 Occ=0.000000D+00 E= 3.684425D+00 MO Center= 8.6D-01, -4.1D-01, 8.7D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.537277 4 C s 95 -2.124065 4 C s 118 -2.034438 5 C s 149 1.999605 6 C s 336 1.606679 13 C py 227 1.344941 9 C px 335 -1.335207 13 C px 172 -1.268401 7 C s 410 -1.187046 18 H s 37 -1.099096 2 N s Vector 304 Occ=0.000000D+00 E= 3.691044D+00 MO Center= 3.2D-01, -9.2D-02, -6.5D-03, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.101140 6 C s 95 3.835854 4 C s 227 3.513965 9 C px 91 -3.466984 4 C s 253 3.082981 10 N s 37 2.434602 2 N s 226 -2.276838 9 C s 337 2.228323 13 C pz 365 2.157934 14 O s 172 -2.092393 7 C s Vector 305 Occ=0.000000D+00 E= 3.693823D+00 MO Center= 1.2D+00, -1.4D-01, 2.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 2.908454 4 C px 226 2.868717 9 C s 145 -2.466849 6 C s 336 -2.434488 13 C py 149 2.222501 6 C s 91 1.914674 4 C s 95 -1.808814 4 C s 120 1.709047 5 C py 228 -1.656533 9 C py 93 -1.642287 4 C py Vector 306 Occ=0.000000D+00 E= 3.720272D+00 MO Center= 8.4D-01, -3.7D-01, 1.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -8.014085 6 C s 118 7.306499 5 C s 226 3.962714 9 C s 149 2.964104 6 C s 120 2.784863 5 C py 95 -2.475256 4 C s 146 2.405846 6 C px 91 -2.081882 4 C s 410 -1.637795 18 H s 177 -1.592354 7 C px Vector 307 Occ=0.000000D+00 E= 3.755659D+00 MO Center= 6.3D-01, -4.5D-01, 1.4D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -5.063638 5 C s 95 -5.001366 4 C s 91 4.787939 4 C s 149 4.384576 6 C s 334 -2.323761 13 C s 172 2.163626 7 C s 340 -2.155475 13 C py 41 2.092786 2 N s 226 2.015377 9 C s 231 -1.782921 9 C px Vector 308 Occ=0.000000D+00 E= 3.761406D+00 MO Center= 6.9D-01, -1.9D-01, 1.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 6.054363 6 C s 118 -4.209484 5 C s 172 -2.862381 7 C s 41 2.148331 2 N s 146 -2.092916 6 C px 120 -2.012094 5 C py 257 1.593947 10 N s 174 1.507614 7 C py 337 -1.106178 13 C pz 177 1.047227 7 C px Vector 309 Occ=0.000000D+00 E= 3.767150D+00 MO Center= 3.1D-02, 5.1D-02, -1.4D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 4.041427 13 C py 93 3.526620 4 C py 91 2.916995 4 C s 227 2.812017 9 C px 172 -2.781494 7 C s 92 -2.409673 4 C px 229 2.121480 9 C pz 228 1.866844 9 C py 174 -1.834990 7 C py 120 -1.723763 5 C py Vector 310 Occ=0.000000D+00 E= 3.786899D+00 MO Center= 2.9D-01, -2.2D-01, -1.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.767187 13 C s 226 -5.192801 9 C s 337 3.950685 13 C pz 149 -3.619254 6 C s 410 -3.613214 18 H s 95 3.267237 4 C s 361 2.713932 14 O s 91 -2.211129 4 C s 333 1.939059 13 C pz 231 1.554481 9 C px Vector 311 Occ=0.000000D+00 E= 3.808321D+00 MO Center= 5.2D-01, -6.4D-03, 1.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.608932 5 C s 172 -6.535034 7 C s 92 -5.663198 4 C px 336 4.983837 13 C py 227 3.871345 9 C px 119 -2.899496 5 C px 145 2.188523 6 C s 93 1.963778 4 C py 229 1.895879 9 C pz 226 -1.886326 9 C s Vector 312 Occ=0.000000D+00 E= 3.830691D+00 MO Center= 6.7D-01, -6.5D-01, -3.9D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.279690 4 C s 172 2.733704 7 C s 118 -2.262249 5 C s 334 -1.775494 13 C s 174 -1.723739 7 C py 149 -1.581934 6 C s 147 -1.530598 6 C py 226 -1.535921 9 C s 120 -1.410337 5 C py 410 1.406342 18 H s Vector 313 Occ=0.000000D+00 E= 3.833900D+00 MO Center= 2.9D-01, -1.6D-01, 4.8D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.872125 4 C s 334 -2.969830 13 C s 336 2.790911 13 C py 227 2.436918 9 C px 172 -2.201399 7 C s 93 2.160630 4 C py 410 1.597895 18 H s 41 -1.496882 2 N s 118 -1.443097 5 C s 173 1.136290 7 C px Vector 314 Occ=0.000000D+00 E= 3.855954D+00 MO Center= 7.3D-01, -4.3D-01, 6.2D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -6.850247 9 C s 91 6.704794 4 C s 172 4.194687 7 C s 119 3.223951 5 C px 41 -2.656635 2 N s 227 -2.653959 9 C px 145 -2.430344 6 C s 173 -2.430221 7 C px 92 2.020465 4 C px 147 2.008848 6 C py Vector 315 Occ=0.000000D+00 E= 3.868693D+00 MO Center= 5.6D-01, 4.2D-01, 2.6D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.107871 7 C s 226 -7.080742 9 C s 145 -6.245387 6 C s 334 5.762957 13 C s 118 4.604875 5 C s 174 -3.806920 7 C py 228 2.990757 9 C py 146 2.410172 6 C px 410 -2.416849 18 H s 92 -2.376116 4 C px Vector 316 Occ=0.000000D+00 E= 3.918943D+00 MO Center= 1.3D+00, 2.1D-01, 3.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.380747 4 C s 172 2.370091 7 C s 334 -2.111481 13 C s 226 -1.677505 9 C s 227 -1.465678 9 C px 118 -1.312978 5 C s 173 -1.234103 7 C px 149 1.160399 6 C s 95 -1.039428 4 C s 120 -0.974108 5 C py Vector 317 Occ=0.000000D+00 E= 3.931086D+00 MO Center= 8.3D-01, -6.3D-03, 1.9D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -6.115480 9 C s 145 -6.080533 6 C s 334 6.037670 13 C s 172 5.823313 7 C s 118 5.652957 5 C s 91 -3.457347 4 C s 174 -3.189932 7 C py 228 2.867854 9 C py 146 2.776669 6 C px 390 -2.737159 16 H s Vector 318 Occ=0.000000D+00 E= 3.964951D+00 MO Center= 8.6D-01, 6.5D-01, 4.8D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.097438 13 C s 95 3.383205 4 C s 149 -2.944853 6 C s 91 -2.020008 4 C s 172 -1.951666 7 C s 173 1.681437 7 C px 231 1.635190 9 C px 118 1.562854 5 C s 199 -1.557774 8 O s 150 1.385697 6 C px Vector 319 Occ=0.000000D+00 E= 3.981781D+00 MO Center= 2.3D-01, -4.9D-01, -5.3D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.217298 6 C s 95 3.177132 4 C s 334 2.343904 13 C s 172 2.238935 7 C s 145 -1.771401 6 C s 335 1.760039 13 C px 91 -1.749164 4 C s 108 1.500233 4 C d 2 226 -1.250024 9 C s 231 1.187203 9 C px Vector 320 Occ=0.000000D+00 E= 4.012520D+00 MO Center= -2.9D-01, -7.5D-01, -3.4D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.666806 6 C s 95 2.564786 4 C s 227 2.097049 9 C px 91 1.952287 4 C s 334 1.787559 13 C s 336 1.786964 13 C py 173 1.758217 7 C px 253 1.380012 10 N s 226 -1.347794 9 C s 177 1.239457 7 C px Vector 321 Occ=0.000000D+00 E= 4.013869D+00 MO Center= 9.4D-02, 6.5D-01, 3.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -3.972078 9 C s 95 3.861964 4 C s 149 -3.835283 6 C s 172 3.665899 7 C s 118 2.828971 5 C s 119 -2.133684 5 C px 145 -2.081170 6 C s 91 -1.930331 4 C s 41 -1.908111 2 N s 232 1.896991 9 C py Vector 322 Occ=0.000000D+00 E= 4.035731D+00 MO Center= 2.2D-01, -2.5D-01, -2.4D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.104597 4 C s 149 -4.102673 6 C s 226 3.745036 9 C s 334 -3.387111 13 C s 162 3.090301 6 C d 2 232 2.887386 9 C py 380 2.369012 15 H s 91 2.327209 4 C s 135 2.265914 5 C d 2 145 2.152345 6 C s Vector 323 Occ=0.000000D+00 E= 4.082643D+00 MO Center= -6.3D-01, 3.2D-01, -9.7D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.695840 13 C s 227 2.788147 9 C px 91 2.338528 4 C s 226 -2.102099 9 C s 253 1.896276 10 N s 229 1.798089 9 C pz 149 1.522903 6 C s 336 1.469898 13 C py 172 -1.458400 7 C s 95 -1.414948 4 C s Vector 324 Occ=0.000000D+00 E= 4.087025D+00 MO Center= 6.8D-01, 2.0D-01, 2.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -3.289307 13 C s 118 3.132548 5 C s 173 -2.795726 7 C px 227 -2.778028 9 C px 147 2.614638 6 C py 95 -2.588193 4 C s 149 2.595392 6 C s 203 2.112284 8 O s 239 1.956925 9 C d -2 340 -1.760038 13 C py Vector 325 Occ=0.000000D+00 E= 4.102540D+00 MO Center= 1.6D+00, -3.9D-01, 2.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 2.560677 6 C s 226 2.108241 9 C s 118 -1.839821 5 C s 172 -1.765193 7 C s 173 1.375867 7 C px 147 -1.163511 6 C py 390 -1.163243 16 H s 380 -1.072509 15 H s 149 -1.026011 6 C s 257 0.968847 10 N s Vector 326 Occ=0.000000D+00 E= 4.112155D+00 MO Center= 1.5D+00, -4.4D-01, 1.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 2.669922 7 C s 145 -2.406166 6 C s 41 1.658709 2 N s 118 1.648233 5 C s 92 -1.606398 4 C px 334 -1.592304 13 C s 380 1.565128 15 H s 93 1.256271 4 C py 226 -1.123032 9 C s 116 1.109133 5 C py Vector 327 Occ=0.000000D+00 E= 4.126375D+00 MO Center= 2.8D-01, 2.1D-01, -8.3D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.896341 6 C s 95 -5.356279 4 C s 334 3.705604 13 C s 227 1.907660 9 C px 340 -1.913399 13 C py 178 1.785958 7 C py 231 -1.750279 9 C px 390 1.656897 16 H s 93 -1.635101 4 C py 177 -1.629469 7 C px Vector 328 Occ=0.000000D+00 E= 4.155563D+00 MO Center= 1.6D+00, -1.5D+00, 4.2D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 2.329774 6 C s 95 -2.106926 4 C s 334 1.229456 13 C s 253 -1.110525 10 N s 177 -1.104947 7 C px 227 -1.009294 9 C px 93 -0.891575 4 C py 385 -0.877481 15 H pz 97 -0.862088 4 C py 173 -0.845110 7 C px Vector 329 Occ=0.000000D+00 E= 4.168243D+00 MO Center= 8.0D-01, -5.0D-01, 8.8D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.326620 6 C s 95 -2.317361 4 C s 257 -2.245748 10 N s 173 -1.819947 7 C px 227 -1.775777 9 C px 253 -1.716262 10 N s 118 -1.647119 5 C s 226 1.625539 9 C s 177 -1.585514 7 C px 91 1.559533 4 C s Vector 330 Occ=0.000000D+00 E= 4.203762D+00 MO Center= 1.2D+00, 4.5D-01, 4.7D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 -3.819762 7 C s 91 3.602965 4 C s 226 2.968664 9 C s 334 -2.771005 13 C s 95 -2.701097 4 C s 228 -2.589637 9 C py 257 2.523734 10 N s 37 -2.443415 2 N s 149 2.324881 6 C s 118 -1.898367 5 C s Vector 331 Occ=0.000000D+00 E= 4.242960D+00 MO Center= -2.9D-01, 2.5D-01, -4.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.920919 4 C s 118 -3.164095 5 C s 334 -3.063430 13 C s 149 2.625898 6 C s 95 -2.425352 4 C s 253 2.352240 10 N s 228 -1.911475 9 C py 37 -1.687882 2 N s 145 1.629268 6 C s 172 1.637264 7 C s Vector 332 Occ=0.000000D+00 E= 4.278205D+00 MO Center= 3.9D-01, -1.3D-01, 9.2D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.034440 6 C s 91 2.357751 4 C s 334 -2.215015 13 C s 335 -1.992701 13 C px 41 -1.795954 2 N s 172 -1.599608 7 C s 337 -1.518550 13 C pz 93 1.480996 4 C py 37 1.322342 2 N s 174 1.326309 7 C py Vector 333 Occ=0.000000D+00 E= 4.299670D+00 MO Center= 4.8D-01, 3.9D-01, -8.5D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 7.017110 7 C s 226 -6.326962 9 C s 91 -3.012779 4 C s 380 2.405980 15 H s 334 2.328173 13 C s 41 2.265153 2 N s 335 2.263231 13 C px 145 -2.068085 6 C s 199 -1.933103 8 O s 95 -1.738803 4 C s Vector 334 Occ=0.000000D+00 E= 4.354717D+00 MO Center= 1.2D+00, 7.0D-01, 4.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.375919 6 C s 95 4.198648 4 C s 145 -3.233274 6 C s 150 2.069442 6 C px 178 -2.024850 7 C py 401 -1.953674 17 H s 203 1.885358 8 O s 118 1.830573 5 C s 231 1.795124 9 C px 162 -1.723676 6 C d 2 Vector 335 Occ=0.000000D+00 E= 4.364992D+00 MO Center= 2.1D-01, -5.6D-01, -1.4D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.384189 6 C s 118 -6.636839 5 C s 172 -5.780752 7 C s 334 -5.569782 13 C s 226 5.190103 9 C s 91 4.404078 4 C s 174 2.862334 7 C py 146 -2.607369 6 C px 228 -2.558722 9 C py 120 -2.484423 5 C py Vector 336 Occ=0.000000D+00 E= 4.392361D+00 MO Center= 6.1D-01, 3.1D-01, 2.7D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.444938 6 C s 95 4.556288 4 C s 149 -4.196565 6 C s 118 -3.594957 5 C s 390 -3.023123 16 H s 162 2.776904 6 C d 2 91 2.243353 4 C s 185 -2.058316 7 C d -2 120 -1.953447 5 C py 93 1.894480 4 C py Vector 337 Occ=0.000000D+00 E= 4.418506D+00 MO Center= -7.3D-01, 6.7D-01, -9.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.606415 6 C s 95 5.407185 4 C s 118 -4.654613 5 C s 226 4.528826 9 C s 91 2.820542 4 C s 173 2.488544 7 C px 172 -2.373876 7 C s 334 -2.179667 13 C s 177 1.959373 7 C px 421 -1.891742 19 H s Vector 338 Occ=0.000000D+00 E= 4.428424D+00 MO Center= 8.4D-01, -7.2D-01, -1.5D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.256250 7 C s 118 4.422484 5 C s 119 -3.725963 5 C px 92 -3.273051 4 C px 145 -3.091111 6 C s 147 -2.838073 6 C py 91 -2.641569 4 C s 336 2.215922 13 C py 226 -2.040099 9 C s 93 1.719223 4 C py Vector 339 Occ=0.000000D+00 E= 4.452315D+00 MO Center= 9.6D-01, -1.3D-01, -8.9D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.317744 4 C s 173 -5.185450 7 C px 226 -4.696212 9 C s 147 4.651247 6 C py 119 3.671652 5 C px 145 3.229119 6 C s 174 2.984788 7 C py 227 -2.870949 9 C px 118 -2.271601 5 C s 92 2.177026 4 C px Vector 340 Occ=0.000000D+00 E= 4.500626D+00 MO Center= -8.9D-01, -1.0D-01, 2.5D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 7.662345 13 C py 91 6.742742 4 C s 93 4.792413 4 C py 95 -3.982035 4 C s 227 3.633629 9 C px 149 3.347115 6 C s 335 -3.219693 13 C px 120 -2.318984 5 C py 172 -2.254918 7 C s 41 2.142539 2 N s Vector 341 Occ=0.000000D+00 E= 4.537751D+00 MO Center= 9.5D-01, 2.4D-01, 3.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.693915 5 C s 145 -4.648182 6 C s 173 -4.475537 7 C px 147 4.069562 6 C py 226 -4.068129 9 C s 172 3.675146 7 C s 227 -3.587492 9 C px 119 2.748346 5 C px 120 2.674455 5 C py 174 2.355363 7 C py Vector 342 Occ=0.000000D+00 E= 4.624959D+00 MO Center= -5.5D-02, -2.1D-01, 1.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 2.954029 4 C px 336 -2.478592 13 C py 119 2.378967 5 C px 173 -2.388447 7 C px 177 -1.814978 7 C px 227 -1.776781 9 C px 258 -1.777189 10 N px 93 -1.717662 4 C py 147 1.578507 6 C py 311 1.575860 12 O s Vector 343 Occ=0.000000D+00 E= 4.657613D+00 MO Center= -1.6D-01, 5.3D-02, 1.6D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.520019 13 C s 145 -2.659824 6 C s 119 2.360160 5 C px 95 -2.228707 4 C s 284 2.180562 11 O s 149 2.152940 6 C s 185 -1.976948 7 C d -2 14 -1.897028 1 O s 227 1.792195 9 C px 93 -1.754745 4 C py Vector 344 Occ=0.000000D+00 E= 4.697773D+00 MO Center= -3.9D-02, -3.5D-01, -3.2D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.433695 6 C s 149 -2.039634 6 C s 95 2.027806 4 C s 336 1.909122 13 C py 231 1.883827 9 C px 390 -1.871026 16 H s 14 1.544884 1 O s 42 -1.540802 2 N px 150 1.402813 6 C px 334 -1.403024 13 C s Vector 345 Occ=0.000000D+00 E= 4.762025D+00 MO Center= 7.3D-01, -8.5D-01, 1.1D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.803741 5 C s 95 5.050090 4 C s 149 -5.006962 6 C s 145 -4.270504 6 C s 91 -4.208210 4 C s 380 -3.728604 15 H s 131 -2.517808 5 C d -2 174 -2.252506 7 C py 178 -2.081482 7 C py 162 -1.945514 6 C d 2 Vector 346 Occ=0.000000D+00 E= 4.898846D+00 MO Center= 3.3D-01, 7.1D-01, 4.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 6.077909 9 C s 253 -4.028900 10 N s 145 -3.047269 6 C s 150 -2.206605 6 C px 91 2.162792 4 C s 334 -2.121216 13 C s 390 2.085087 16 H s 257 -1.976197 10 N s 149 1.821564 6 C s 95 -1.709626 4 C s Vector 347 Occ=0.000000D+00 E= 4.901350D+00 MO Center= -5.3D-01, -9.6D-01, -2.7D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.892685 4 C s 37 -3.707909 2 N s 95 -3.444315 4 C s 149 3.106300 6 C s 226 -2.712656 9 C s 253 2.605068 10 N s 334 -1.560541 13 C s 89 -1.501981 4 C py 39 -1.429360 2 N py 231 -1.257947 9 C px Vector 348 Occ=0.000000D+00 E= 5.029691D+00 MO Center= -4.6D-01, 7.2D-01, 2.9D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.121583 9 C s 334 -2.258712 13 C s 91 1.781824 4 C s 145 1.447039 6 C s 253 -1.389503 10 N s 149 1.080066 6 C s 337 -1.012672 13 C pz 118 -0.986713 5 C s 120 -0.969523 5 C py 124 -0.898220 5 C py Vector 349 Occ=0.000000D+00 E= 5.038971D+00 MO Center= -6.5D-01, -1.5D+00, -4.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.716362 4 C s 149 -1.655246 6 C s 226 -1.040693 9 C s 172 0.875050 7 C s 48 0.855427 2 N d 1 53 -0.825069 2 N d 1 37 -0.747462 2 N s 91 0.635598 4 C s 178 -0.597139 7 C py 231 0.581035 9 C px Vector 350 Occ=0.000000D+00 E= 5.052990D+00 MO Center= 6.6D-01, -3.5D-01, 2.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.092669 6 C s 334 -3.924651 13 C s 174 2.125266 7 C py 91 2.108044 4 C s 149 1.788578 6 C s 228 -1.649314 9 C py 226 1.536677 9 C s 172 -1.359341 7 C s 257 1.335532 10 N s 150 1.307194 6 C px Vector 351 Occ=0.000000D+00 E= 5.068444D+00 MO Center= -6.7D-01, -2.1D-01, -3.2D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.012662 9 C s 95 1.954950 4 C s 172 -1.934520 7 C s 149 -1.898369 6 C s 253 -0.832834 10 N s 334 0.810273 13 C s 227 0.801299 9 C px 37 0.742805 2 N s 91 -0.722377 4 C s 92 0.719485 4 C px Vector 352 Occ=0.000000D+00 E= 5.073431D+00 MO Center= -3.9D-01, 1.6D-02, 8.9D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.658427 7 C s 226 -1.210986 9 C s 145 -1.027917 6 C s 410 0.998859 18 H s 227 -0.860826 9 C px 334 -0.851651 13 C s 411 0.730539 18 H s 124 0.697673 5 C py 232 0.664743 9 C py 173 -0.617874 7 C px Vector 353 Occ=0.000000D+00 E= 5.189882D+00 MO Center= 1.2D+00, 1.6D+00, 9.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.539390 4 C s 149 -2.327066 6 C s 340 1.150435 13 C py 198 1.110591 8 O pz 179 -1.094649 7 C pz 311 -0.919485 12 O s 194 -0.889670 8 O pz 233 0.886101 9 C pz 177 0.860412 7 C px 202 -0.843211 8 O pz Vector 354 Occ=0.000000D+00 E= 5.206287D+00 MO Center= 5.2D-01, -1.3D+00, -1.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.164329 5 C s 226 -1.614237 9 C s 14 1.497895 1 O s 145 -1.404929 6 C s 336 1.322113 13 C py 124 -1.314553 5 C py 334 -1.144000 13 C s 332 1.114798 13 C py 68 -1.079451 3 O s 91 1.061662 4 C s Vector 355 Occ=0.000000D+00 E= 5.219863D+00 MO Center= -8.2D-02, -3.2D-01, 2.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.485047 6 C s 95 2.360823 4 C s 231 1.208859 9 C px 233 1.107997 9 C pz 9 0.936221 1 O pz 179 -0.873366 7 C pz 5 -0.762984 1 O pz 178 -0.744436 7 C py 336 -0.660588 13 C py 306 -0.643361 12 O pz Vector 356 Occ=0.000000D+00 E= 5.223634D+00 MO Center= 1.3D-01, -3.1D-01, 1.3D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.516635 4 C s 149 -1.382065 6 C s 311 -1.341950 12 O s 336 1.179053 13 C py 341 1.075730 13 C pz 259 1.042486 10 N py 226 -1.032958 9 C s 143 -0.993376 6 C py 92 -0.952122 4 C px 91 0.934210 4 C s Vector 357 Occ=0.000000D+00 E= 5.228857D+00 MO Center= -3.4D-01, 1.4D-01, 2.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.778127 4 C s 149 -2.729439 6 C s 226 -1.383935 9 C s 336 1.099417 13 C py 91 1.047748 4 C s 178 -0.970826 7 C py 92 -0.953746 4 C px 37 -0.865336 2 N s 9 -0.830273 1 O pz 253 0.805569 10 N s Vector 358 Occ=0.000000D+00 E= 5.239353D+00 MO Center= -8.9D-01, -1.1D+00, -3.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.879936 4 C s 149 -2.748709 6 C s 68 1.664395 3 O s 42 1.409148 2 N px 226 -1.403818 9 C s 91 1.392125 4 C s 336 1.247399 13 C py 232 1.169318 9 C py 177 1.106255 7 C px 124 1.056554 5 C py Vector 359 Occ=0.000000D+00 E= 5.247607D+00 MO Center= -1.5D+00, -9.0D-01, -4.5D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.249871 4 C s 149 -4.256115 6 C s 178 -1.772476 7 C py 68 1.543333 3 O s 232 1.455728 9 C py 118 -1.360125 5 C s 177 1.315462 7 C px 41 -1.290048 2 N s 231 1.295020 9 C px 284 1.282169 11 O s Vector 360 Occ=0.000000D+00 E= 5.262483D+00 MO Center= -1.2D+00, 1.1D+00, 1.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.166863 3 O s 42 1.779708 2 N px 14 -1.299242 1 O s 336 1.038864 13 C py 258 0.967511 10 N px 311 -0.924086 12 O s 41 -0.910637 2 N s 279 0.891220 11 O pz 123 0.870310 5 C px 96 -0.830446 4 C px Vector 361 Occ=0.000000D+00 E= 5.268018D+00 MO Center= -1.6D-01, 1.8D+00, 8.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 2.913314 12 O s 259 -1.871032 10 N py 149 -1.850159 6 C s 260 -1.766342 10 N pz 226 -1.719488 9 C s 95 1.701347 4 C s 253 1.648279 10 N s 284 -1.537640 11 O s 91 1.298704 4 C s 227 1.298677 9 C px Vector 362 Occ=0.000000D+00 E= 5.284437D+00 MO Center= 3.4D-01, -2.1D+00, -3.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.274507 6 C s 95 4.920976 4 C s 14 -3.473907 1 O s 43 -3.019289 2 N py 68 2.361710 3 O s 123 2.004292 5 C px 177 1.835798 7 C px 232 1.832342 9 C py 42 1.816786 2 N px 97 1.800502 4 C py Vector 363 Occ=0.000000D+00 E= 5.317200D+00 MO Center= -7.7D-01, -1.4D+00, -5.2D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 3.525003 6 C s 95 -3.154167 4 C s 41 -2.983380 2 N s 68 1.893863 3 O s 37 1.641514 2 N s 104 -1.600647 4 C d -2 380 -1.550727 15 H s 177 -1.376138 7 C px 226 1.370231 9 C s 42 1.272771 2 N px Vector 364 Occ=0.000000D+00 E= 5.337449D+00 MO Center= -4.5D-01, 7.3D-01, 2.3D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 2.568036 11 O s 258 1.876897 10 N px 257 -1.859584 10 N s 118 1.728347 5 C s 226 -1.632638 9 C s 91 -1.424671 4 C s 340 1.304154 13 C py 93 -1.289518 4 C py 336 -1.245169 13 C py 145 -1.221525 6 C s Vector 365 Occ=0.000000D+00 E= 5.343423D+00 MO Center= -6.7D-01, 7.0D-01, 1.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.787169 4 C s 284 4.180264 11 O s 149 -3.898528 6 C s 257 -3.434953 10 N s 340 3.332995 13 C py 258 2.916136 10 N px 91 2.341998 4 C s 226 2.110954 9 C s 177 2.098777 7 C px 172 -2.079430 7 C s Vector 366 Occ=0.000000D+00 E= 5.390088D+00 MO Center= 1.2D-01, -3.4D-01, 4.8D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 2.001162 10 N s 143 1.946415 6 C py 115 1.796818 5 C px 149 -1.612656 6 C s 169 -1.594572 7 C px 41 -1.585514 2 N s 223 -1.580587 9 C px 88 1.570454 4 C px 95 1.463220 4 C s 173 -1.235616 7 C px Vector 367 Occ=0.000000D+00 E= 5.411341D+00 MO Center= -8.6D-01, 2.2D-01, -1.4D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -2.742018 3 O s 41 2.579076 2 N s 336 -2.121090 13 C py 340 2.129346 13 C py 42 -2.071751 2 N px 91 -1.532599 4 C s 339 1.444075 13 C px 358 -1.260573 14 O px 93 -1.219956 4 C py 412 1.164471 18 H s Vector 368 Occ=0.000000D+00 E= 5.651979D+00 MO Center= -6.1D-01, 5.9D-01, 2.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.041462 13 C s 95 2.884784 4 C s 257 -2.435974 10 N s 41 -2.358606 2 N s 149 -2.370188 6 C s 228 1.983929 9 C py 232 1.731884 9 C py 93 -1.699820 4 C py 255 1.588335 10 N py 50 -1.352602 2 N d -2 Vector 369 Occ=0.000000D+00 E= 5.674461D+00 MO Center= -7.7D-01, 5.4D-01, -1.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.420492 10 N s 149 -1.893626 6 C s 311 -1.900045 12 O s 172 -1.766925 7 C s 231 1.701774 9 C px 173 1.526480 7 C px 95 1.479043 4 C s 227 1.479788 9 C px 54 -1.318317 2 N d 2 266 -1.316729 10 N d -2 Vector 370 Occ=0.000000D+00 E= 5.691139D+00 MO Center= -5.9D-01, -4.1D-01, -1.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.176286 2 N s 93 2.092334 4 C py 39 1.864309 2 N py 172 1.739451 7 C s 255 1.511237 10 N py 50 1.502144 2 N d -2 97 1.475912 4 C py 95 1.404628 4 C s 149 -1.390942 6 C s 257 -1.344703 10 N s Vector 371 Occ=0.000000D+00 E= 5.725907D+00 MO Center= -8.5D-01, 1.3D-01, -1.1D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.713922 9 C s 118 -1.860574 5 C s 334 -1.610402 13 C s 257 -1.581854 10 N s 41 1.532647 2 N s 91 1.530128 4 C s 361 -1.486098 14 O s 341 1.426604 13 C pz 365 1.389854 14 O s 360 -1.370336 14 O pz Vector 372 Occ=0.000000D+00 E= 5.749486D+00 MO Center= -4.6D-01, -9.1D-01, -1.9D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.322467 13 C s 54 2.176849 2 N d 2 108 1.818581 4 C d 2 14 -1.776475 1 O s 311 -1.752358 12 O s 257 1.670785 10 N s 104 1.526489 4 C d -2 226 1.398425 9 C s 68 1.315362 3 O s 335 1.287042 13 C px Vector 373 Occ=0.000000D+00 E= 5.838004D+00 MO Center= 1.6D+00, 1.4D+00, 9.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.167545 4 C s 149 -3.875006 6 C s 199 -3.725146 8 O s 257 -3.041436 10 N s 232 2.600766 9 C py 178 -1.998842 7 C py 334 -1.874982 13 C s 172 1.818087 7 C s 91 1.784478 4 C s 174 1.687336 7 C py Vector 374 Occ=0.000000D+00 E= 6.193933D+00 MO Center= -8.4D-01, -9.0D-03, -1.2D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.016628 4 C s 95 -3.014010 4 C s 149 2.666910 6 C s 336 2.476730 13 C py 37 -1.884242 2 N s 420 -1.616842 19 H s 257 1.470804 10 N s 359 1.376874 14 O py 253 -1.367255 10 N s 340 -1.364317 13 C py Vector 375 Occ=0.000000D+00 E= 6.213571D+00 MO Center= -7.2D-01, 1.0D+00, -1.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.266764 9 C s 334 -2.552213 13 C s 253 -2.533252 10 N s 41 2.441842 2 N s 336 -2.435256 13 C py 95 -2.368148 4 C s 257 2.221285 10 N s 280 2.044648 11 O s 149 2.013030 6 C s 227 -1.893041 9 C px Vector 376 Occ=0.000000D+00 E= 6.246177D+00 MO Center= -8.4D-01, -8.9D-01, -3.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.980712 4 C s 37 2.889549 2 N s 149 -2.839672 6 C s 41 -2.482087 2 N s 91 -2.310617 4 C s 253 -2.177026 10 N s 226 1.916598 9 C s 64 -1.904339 3 O s 10 -1.822693 1 O s 257 1.640770 10 N s Vector 377 Occ=0.000000D+00 E= 6.348377D+00 MO Center= 2.0D+00, 1.5D+00, 1.1D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.724095 6 C s 95 2.523985 4 C s 196 -1.972846 8 O px 185 -1.847626 7 C d -2 162 1.628272 6 C d 2 390 -1.528265 16 H s 227 -1.288298 9 C px 177 1.267978 7 C px 172 1.260963 7 C s 170 -1.146605 7 C py Vector 378 Occ=0.000000D+00 E= 6.504352D+00 MO Center= -7.5D-01, 1.9D+00, 6.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 3.213549 12 O s 280 -2.615278 11 O s 311 -2.467009 12 O s 227 2.039989 9 C px 284 1.838383 11 O s 334 1.700289 13 C s 172 -1.621343 7 C s 254 -1.571554 10 N px 258 1.491280 10 N px 250 -1.482272 10 N px Vector 379 Occ=0.000000D+00 E= 6.519233D+00 MO Center= -9.5D-01, -2.2D+00, -6.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -3.123356 3 O s 334 3.026838 13 C s 10 2.920605 1 O s 118 -2.202716 5 C s 38 -2.052970 2 N px 92 2.042767 4 C px 14 -1.963455 1 O s 68 1.935435 3 O s 34 -1.842390 2 N px 93 -1.554991 4 C py Vector 380 Occ=0.000000D+00 E= 6.931029D+00 MO Center= -3.8D-01, -3.4D+00, -7.9D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.863224 1 O d 1 20 -0.436037 1 O d 0 26 -0.424451 1 O d 1 41 -0.398643 2 N s 73 0.358947 3 O d -1 19 -0.321201 1 O d -1 91 0.283543 4 C s 337 0.257452 13 C pz 365 0.230281 14 O s 18 0.223620 1 O d -2 Vector 381 Occ=0.000000D+00 E= 6.942803D+00 MO Center= -2.8D-01, 2.9D+00, 1.3D+00, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 0.854451 13 C s 318 -0.704125 12 O d 1 257 -0.654361 10 N s 319 -0.605939 12 O d 2 149 0.577855 6 C s 228 0.536346 9 C py 95 -0.436426 4 C s 254 -0.422181 10 N px 316 -0.404657 12 O d -1 323 0.347605 12 O d 1 Vector 382 Occ=0.000000D+00 E= 6.961434D+00 MO Center= -1.7D+00, -2.5D+00, -9.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.559006 6 C s 95 -1.231650 4 C s 73 -0.997212 3 O d -1 92 0.683611 4 C px 336 -0.678137 13 C py 231 -0.674173 9 C px 226 0.621098 9 C s 257 -0.580213 10 N s 178 0.577151 7 C py 118 -0.553167 5 C s Vector 383 Occ=0.000000D+00 E= 6.994351D+00 MO Center= -1.4D+00, 2.1D+00, 1.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.811169 6 C s 340 -0.814339 13 C py 95 -0.723614 4 C s 290 0.628561 11 O d 0 336 -0.620082 13 C py 289 0.529449 11 O d -1 365 -0.524695 14 O s 421 0.496810 19 H s 118 -0.483563 5 C s 97 0.473291 4 C py Vector 384 Occ=0.000000D+00 E= 7.021507D+00 MO Center= -9.5D-01, -1.9D+00, -5.6D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -1.384251 13 C s 41 1.261253 2 N s 93 0.945588 4 C py 118 0.938537 5 C s 257 0.779728 10 N s 226 -0.657337 9 C s 380 -0.636837 15 H s 336 0.590628 13 C py 232 -0.578792 9 C py 74 0.560904 3 O d 0 Vector 385 Occ=0.000000D+00 E= 7.026960D+00 MO Center= 9.3D-02, 1.8D+00, 1.0D+00, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.777924 7 C s 257 1.254454 10 N s 227 -1.172960 9 C px 280 1.046347 11 O s 336 -0.979258 13 C py 229 -0.915886 9 C pz 254 0.916426 10 N px 228 -0.824787 9 C py 226 -0.713209 9 C s 334 -0.697754 13 C s Vector 386 Occ=0.000000D+00 E= 7.041036D+00 MO Center= 1.8D+00, 1.6D+00, 1.2D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 210 0.799149 8 O d 1 208 0.571580 8 O d -1 226 -0.516665 9 C s 215 -0.498097 8 O d 1 311 0.446102 12 O s 211 0.408124 8 O d 2 118 -0.384252 5 C s 213 -0.352812 8 O d -1 172 0.341032 7 C s 38 -0.333191 2 N px Vector 387 Occ=0.000000D+00 E= 7.054880D+00 MO Center= -9.0D-01, -2.2D+00, -7.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.396279 5 C s 172 1.566115 7 C s 227 -1.545662 9 C px 145 -1.450513 6 C s 10 -1.330312 1 O s 38 1.258063 2 N px 64 1.234258 3 O s 91 -1.224233 4 C s 334 -1.194291 13 C s 336 -1.113779 13 C py Vector 388 Occ=0.000000D+00 E= 7.085862D+00 MO Center= -1.3D+00, 1.8D+00, 5.8D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 2.987418 13 C py 226 -2.034643 9 C s 93 1.878890 4 C py 91 1.295466 4 C s 172 1.279018 7 C s 92 -1.241203 4 C px 307 -1.130500 12 O s 118 1.033587 5 C s 335 -0.959630 13 C px 284 -0.936250 11 O s Vector 389 Occ=0.000000D+00 E= 7.105757D+00 MO Center= 1.6D+00, 1.9D+00, 1.2D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 0.806245 5 C s 149 0.729352 6 C s 95 -0.702681 4 C s 209 -0.681543 8 O d 0 208 -0.566791 8 O d -1 334 -0.527238 13 C s 172 0.483681 7 C s 145 -0.480342 6 C s 92 -0.463726 4 C px 214 0.461417 8 O d 0 Vector 390 Occ=0.000000D+00 E= 7.118977D+00 MO Center= -8.8D-01, -2.1D+00, -5.9D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.721546 1 O d -1 336 -0.654674 13 C py 75 0.596934 3 O d 1 226 0.590554 9 C s 24 -0.508482 1 O d -1 337 -0.503424 13 C pz 91 -0.496014 4 C s 93 -0.483826 4 C py 334 0.444597 13 C s 80 -0.426877 3 O d 1 Vector 391 Occ=0.000000D+00 E= 7.122279D+00 MO Center= -9.8D-01, 1.5D+00, 3.6D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.291666 4 C s 149 -1.266525 6 C s 172 -1.004046 7 C s 226 0.799014 9 C s 118 -0.635853 5 C s 227 0.565062 9 C px 291 0.537214 11 O d 1 178 -0.499225 7 C py 231 0.498841 9 C px 232 0.498665 9 C py Vector 392 Occ=0.000000D+00 E= 7.154349D+00 MO Center= -8.4D-01, 6.7D-01, 1.9D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 1.047766 9 C s 172 -0.931362 7 C s 317 -0.613053 12 O d 0 227 0.603293 9 C px 173 0.516637 7 C px 290 0.436154 11 O d 0 322 0.428678 12 O d 0 336 -0.426115 13 C py 75 0.422890 3 O d 1 334 0.380820 13 C s Vector 393 Occ=0.000000D+00 E= 7.159879D+00 MO Center= -1.0D+00, -1.2D+00, -5.8D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.197718 5 C s 92 -1.037927 4 C px 95 -0.892107 4 C s 149 0.805206 6 C s 334 -0.804823 13 C s 119 -0.741188 5 C px 93 0.683683 4 C py 75 -0.639628 3 O d 1 227 0.620130 9 C px 232 -0.620845 9 C py Vector 394 Occ=0.000000D+00 E= 7.175843D+00 MO Center= -1.0D+00, 7.3D-01, -8.7D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.443170 13 C s 92 1.779806 4 C px 172 -1.669900 7 C s 118 -1.614799 5 C s 149 -1.498920 6 C s 95 1.411144 4 C s 227 1.417331 9 C px 337 0.959057 13 C pz 119 0.899058 5 C px 93 -0.849764 4 C py Vector 395 Occ=0.000000D+00 E= 7.236858D+00 MO Center= -1.0D+00, 3.5D-01, -2.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 0.806112 9 C px 256 -0.572562 10 N pz 39 -0.563020 2 N py 38 0.559203 2 N px 254 -0.559690 10 N px 255 -0.530242 10 N py 307 0.509661 12 O s 92 -0.494570 4 C px 72 -0.485012 3 O d -2 10 -0.428457 1 O s Vector 396 Occ=0.000000D+00 E= 7.256986D+00 MO Center= -1.0D+00, -4.3D-01, -2.7D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.160409 5 C s 172 1.118687 7 C s 145 -1.008332 6 C s 91 -0.760167 4 C s 68 -0.702021 3 O s 226 -0.642975 9 C s 95 -0.634900 4 C s 149 0.620021 6 C s 284 -0.611268 11 O s 72 0.601974 3 O d -2 Vector 397 Occ=0.000000D+00 E= 7.290546D+00 MO Center= -3.2D-02, -1.2D-01, -7.4D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.534565 7 C s 226 -2.146618 9 C s 336 1.749104 13 C py 199 -1.507434 8 O s 145 -1.452858 6 C s 118 1.327641 5 C s 228 1.147321 9 C py 203 -1.090393 8 O s 257 1.095508 10 N s 92 -1.043689 4 C px Vector 398 Occ=0.000000D+00 E= 7.311160D+00 MO Center= 1.1D+00, 1.1D+00, 5.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.430602 7 C s 199 -3.044234 8 O s 145 -2.463686 6 C s 149 1.793110 6 C s 201 1.570525 8 O py 203 -1.418517 8 O s 95 -1.315077 4 C s 400 1.207973 17 H s 178 1.178563 7 C py 336 -0.980189 13 C py Vector 399 Occ=0.000000D+00 E= 7.339827D+00 MO Center= -4.3D-01, 1.6D+00, -1.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.283968 9 C s 172 -1.718100 7 C s 365 -1.533272 14 O s 257 -1.488498 10 N s 199 1.421387 8 O s 361 -1.402358 14 O s 255 1.298969 10 N py 254 -1.128778 10 N px 228 1.014625 9 C py 420 0.930041 19 H s Vector 400 Occ=0.000000D+00 E= 7.376372D+00 MO Center= -9.5D-01, -6.9D-01, -7.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.750898 4 C s 41 -2.160306 2 N s 95 1.970401 4 C s 149 -1.846632 6 C s 37 -1.704106 2 N s 253 -1.710118 10 N s 39 -1.525026 2 N py 92 -1.249728 4 C px 172 -1.169996 7 C s 336 1.141938 13 C py Vector 401 Occ=0.000000D+00 E= 7.390214D+00 MO Center= -9.5D-01, 1.7D-01, -1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -2.149353 9 C s 91 2.026016 4 C s 361 -1.930465 14 O s 334 1.800663 13 C s 336 1.720717 13 C py 365 -1.645930 14 O s 257 1.574667 10 N s 149 1.217150 6 C s 364 -1.054395 14 O pz 92 -1.039058 4 C px Vector 402 Occ=0.000000D+00 E= 7.413949D+00 MO Center= -1.2D+00, 5.2D-01, -9.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 2.666651 10 N s 226 -2.542317 9 C s 257 2.477140 10 N s 91 2.318305 4 C s 284 -2.183527 11 O s 336 2.083694 13 C py 41 -1.968639 2 N s 227 1.588042 9 C px 68 1.519331 3 O s 149 -1.443294 6 C s Vector 403 Occ=0.000000D+00 E= 7.442664D+00 MO Center= 5.7D-01, 2.2D+00, 1.1D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -2.974561 12 O s 253 2.805758 10 N s 307 -2.052373 12 O s 255 1.375281 10 N py 258 1.339978 10 N px 284 1.268786 11 O s 260 1.132503 10 N pz 309 1.079332 12 O py 310 1.007643 12 O pz 334 -0.987294 13 C s Vector 404 Occ=0.000000D+00 E= 7.461584D+00 MO Center= -7.5D-01, -2.9D+00, -7.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 5.419408 2 N s 10 -2.333906 1 O s 14 -2.124777 1 O s 149 1.970277 6 C s 95 -1.869135 4 C s 91 -1.751572 4 C s 64 -1.572338 3 O s 12 -1.505036 1 O py 119 -1.154511 5 C px 340 -1.128048 13 C py Vector 405 Occ=0.000000D+00 E= 7.484018D+00 MO Center= -1.4D+00, -2.1D-01, -4.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.829289 1 O s 68 -2.802053 3 O s 284 2.345701 11 O s 38 -2.140628 2 N px 92 2.103878 4 C px 42 -1.965333 2 N px 311 -1.893945 12 O s 280 1.869938 11 O s 254 1.839094 10 N px 64 -1.770351 3 O s Vector 406 Occ=0.000000D+00 E= 7.497587D+00 MO Center= -1.1D-01, 9.2D-01, 5.4D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 2.985939 12 O s 172 -2.619772 7 C s 68 -2.550373 3 O s 334 2.506975 13 C s 118 -2.458853 5 C s 284 -2.263884 11 O s 254 -2.105669 10 N px 14 1.972752 1 O s 92 1.968723 4 C px 307 1.873119 12 O s Vector 407 Occ=0.000000D+00 E= 7.510542D+00 MO Center= -3.5D-02, 9.4D-01, 4.0D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 3.768971 10 N s 14 2.754758 1 O s 95 2.426940 4 C s 68 -2.354820 3 O s 149 -2.103239 6 C s 38 -1.988828 2 N px 42 -1.977681 2 N px 92 1.939757 4 C px 280 -1.749663 11 O s 172 -1.740361 7 C s Vector 408 Occ=0.000000D+00 E= 7.650765D+00 MO Center= 2.0D+00, 1.9D+00, 1.2D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.460446 4 C s 145 2.371240 6 C s 200 2.358785 8 O px 174 2.341626 7 C py 149 -2.314719 6 C s 400 -2.280469 17 H s 334 -1.822628 13 C s 203 -1.672674 8 O s 253 1.586405 10 N s 177 1.531570 7 C px Vector 409 Occ=0.000000D+00 E= 7.713961D+00 MO Center= -8.0D-01, 4.2D-01, -1.7D+00, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 2.239302 14 O s 420 2.136015 19 H s 334 -1.775954 13 C s 363 -1.563909 14 O py 232 1.196263 9 C py 340 -1.200517 13 C py 362 1.075209 14 O px 149 -1.035531 6 C s 231 0.989998 9 C px 364 0.987431 14 O pz Vector 410 Occ=0.000000D+00 E= 2.397846D+01 MO Center= 1.0D+00, -4.4D-01, 1.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.889652 4 C s 149 -1.558264 6 C s 137 1.086966 6 C s 110 1.077193 5 C s 334 -1.064058 13 C s 136 -0.996331 6 C s 109 -0.986288 5 C s 83 0.956775 4 C s 164 0.882561 7 C s 82 -0.876040 4 C s Vector 411 Occ=0.000000D+00 E= 2.421129D+01 MO Center= -1.2D-01, -1.7D-01, -1.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.921189 13 C s 326 1.643475 13 C s 325 -1.490762 13 C s 95 1.028506 4 C s 149 -1.027670 6 C s 83 -1.003617 4 C s 93 -0.950682 4 C py 82 0.911272 4 C s 218 -0.885687 9 C s 217 0.804059 9 C s Vector 412 Occ=0.000000D+00 E= 2.428793D+01 MO Center= 9.9D-01, 2.0D-01, 3.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 164 1.634528 7 C s 163 -1.474551 7 C s 83 -0.938501 4 C s 218 0.928780 9 C s 168 -0.853803 7 C s 82 0.848548 4 C s 95 0.835968 4 C s 217 -0.838960 9 C s 257 -0.768463 10 N s 149 -0.709616 6 C s Vector 413 Occ=0.000000D+00 E= 2.430589D+01 MO Center= 8.0D-01, 2.7D-01, 3.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 218 1.388965 9 C s 217 -1.256408 9 C s 164 -1.131774 7 C s 163 1.022010 7 C s 137 0.984984 6 C s 83 -0.917269 4 C s 136 -0.892342 6 C s 82 0.829208 4 C s 227 0.661502 9 C px 222 -0.604766 9 C s Vector 414 Occ=0.000000D+00 E= 2.433834D+01 MO Center= 1.3D+00, -1.1D+00, 3.8D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 1.698326 5 C s 109 -1.535359 5 C s 137 -1.124778 6 C s 136 1.017666 6 C s 83 -0.832664 4 C s 149 0.815722 6 C s 82 0.753344 4 C s 114 -0.744852 5 C s 95 -0.691253 4 C s 120 0.621368 5 C py Vector 415 Occ=0.000000D+00 E= 2.453675D+01 MO Center= 3.3D-01, -2.1D-01, -3.2D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 326 1.423147 13 C s 325 -1.273266 13 C s 149 1.168257 6 C s 95 -1.112481 4 C s 137 -0.953524 6 C s 118 -0.917434 5 C s 218 0.879354 9 C s 83 0.857212 4 C s 136 0.853916 6 C s 330 -0.809484 13 C s Vector 416 Occ=0.000000D+00 E= 3.583568D+01 MO Center= -6.6D-01, 3.9D-01, 1.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 245 -1.816685 10 N s 244 1.696688 10 N s 29 -1.416076 2 N s 28 1.322705 2 N s 149 0.902368 6 C s 95 -0.802610 4 C s 257 -0.805402 10 N s 227 -0.656736 9 C px 226 0.544323 9 C s 228 0.529927 9 C py Vector 417 Occ=0.000000D+00 E= 3.585491D+01 MO Center= -6.8D-01, -7.4D-01, -1.8D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 -1.817647 2 N s 28 1.696827 2 N s 245 1.417262 10 N s 244 -1.322889 10 N s 41 -0.912971 2 N s 118 0.740153 5 C s 93 -0.732933 4 C py 257 0.702572 10 N s 228 -0.631433 9 C py 172 -0.558187 7 C s Vector 418 Occ=0.000000D+00 E= 5.024061D+01 MO Center= -1.0D+00, 5.5D-01, 7.4D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.682889 10 N s 272 1.344235 11 O s 41 1.301730 2 N s 271 -1.287492 11 O s 299 1.191483 12 O s 298 -1.141212 12 O s 56 1.063237 3 O s 55 -1.018401 3 O s 2 0.907105 1 O s 1 -0.868930 1 O s Vector 419 Occ=0.000000D+00 E= 5.025491D+01 MO Center= -8.3D-01, -9.0D-01, -1.7D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.563165 2 N s 2 1.346781 1 O s 1 -1.289655 1 O s 56 1.277524 3 O s 257 -1.283223 10 N s 55 -1.223229 3 O s 299 -1.061637 12 O s 298 1.016491 12 O s 272 -0.882539 11 O s 271 0.844999 11 O s Vector 420 Occ=0.000000D+00 E= 5.027110D+01 MO Center= 1.7D+00, 1.7D+00, 1.0D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 -2.188706 8 O s 190 2.091819 8 O s 199 -1.018752 8 O s 174 0.751548 7 C py 145 0.735953 6 C s 173 0.723993 7 C px 118 -0.708941 5 C s 272 -0.680787 11 O s 271 0.651566 11 O s 334 -0.594835 13 C s Vector 421 Occ=0.000000D+00 E= 5.033796D+01 MO Center= -7.6D-01, 4.6D-01, -1.6D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 353 -2.247119 14 O s 352 2.148006 14 O s 361 -0.954617 14 O s 334 0.465179 13 C s 337 -0.433844 13 C pz 272 -0.430037 11 O s 271 0.410921 11 O s 357 0.396079 14 O s 145 0.360859 6 C s 191 -0.358907 8 O s Vector 422 Occ=0.000000D+00 E= 5.036053D+01 MO Center= -9.2D-01, 4.1D-01, 1.7D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 299 -1.284429 12 O s 272 1.226161 11 O s 298 1.226738 12 O s 271 -1.171061 11 O s 56 -1.120096 3 O s 55 1.069805 3 O s 2 0.975101 1 O s 1 -0.931396 1 O s 311 0.613839 12 O s 280 0.543803 11 O s Vector 423 Occ=0.000000D+00 E= 5.036712D+01 MO Center= -7.8D-01, -7.2D-01, -1.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 -1.328951 1 O s 1 1.269203 1 O s 56 1.227098 3 O s 55 -1.171825 3 O s 299 -1.112278 12 O s 298 1.062162 12 O s 272 0.886823 11 O s 271 -0.846842 11 O s 334 -0.829911 13 C s 10 -0.559664 1 O s center of mass -------------- x = -0.04128693 y = 0.02034861 z = 0.00141285 moments of inertia (a.u.) ------------------ 3490.786647182508 -189.886395320312 -441.309988360681 -189.886395320312 1802.569558457280 -877.987226323125 -441.309988360681 -877.987226323125 4102.687812648379 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -52.000000 -52.000000 103.000000 1 1 0 0 2.067488 0.813606 0.813606 0.440275 1 0 1 0 0.254634 -0.693606 -0.693606 1.641847 1 0 0 1 0.610998 0.144547 0.144547 0.321904 2 2 0 0 -62.481319 -357.273396 -357.273396 652.065473 2 1 1 0 -1.739323 -45.790936 -45.790936 89.842549 2 1 0 1 -0.341461 -117.858584 -117.858584 235.375706 2 0 2 0 -94.820832 -780.126949 -780.126949 1465.433067 2 0 1 1 -11.368048 -225.306505 -225.306505 439.244962 2 0 0 2 -67.864476 -187.388832 -187.388832 306.913188 Saving state for dft with suffix hess /people/bylaska/Work/SNWC/tifany-153109-perm/dft-pbe0-153109.movecs initial hessian zero matrix atom: 1 xyz: 1(+) wall time: 2273.2 date: Fri Aug 5 01:42:09 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12262E-06 Largest S eigenvalue : 8.77786E-06 Time after variat. SCF: 2276.1 Time prior to 1st pass: 2276.1 Total DFT energy = -791.767182621984 One electron energy = -2944.542171546090 Coulomb energy = 1322.976779935920 Exchange-Corr. energy = -99.186513324203 Nuclear repulsion energy = 928.984722312390 Numeric. integr. density = 104.000004969534 Total iterative time = 22.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.265488 -6.788829 -1.466135 0.002348 -0.001902 0.000086 2 N -1.358671 -4.712919 -1.350523 0.000000 0.000000 0.000000 3 O -3.642833 -4.482555 -1.756720 0.000000 0.000000 0.000000 4 C 0.034277 -2.546375 -0.707016 0.000000 0.000000 0.000000 5 C 2.540952 -2.781649 -0.097487 0.000000 0.000000 0.000000 6 C 3.924948 -0.746977 0.808925 0.000000 0.000000 0.000000 7 C 2.715148 1.550099 1.342075 0.000000 0.000000 0.000000 8 O 4.085262 3.434503 2.393201 0.000000 0.000000 0.000000 9 C 0.166824 1.858403 0.783691 0.000000 0.000000 0.000000 10 N -1.170499 4.061872 1.345338 0.000000 0.000000 0.000000 11 O -3.296706 4.306037 0.350405 0.000000 0.000000 0.000000 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 1 xyz: 1(-) wall time: 2317.7 date: Fri Aug 5 01:42:53 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12331E-06 Largest S eigenvalue : 8.77850E-06 Time after variat. SCF: 2320.0 Time prior to 1st pass: 2320.1 Total DFT energy = -791.767182351211 One electron energy = -2944.767349552884 Coulomb energy = 1323.087886674699 Exchange-Corr. energy = -99.191239672704 Nuclear repulsion energy = 929.103520199680 Numeric. integr. density = 104.000004215916 Total iterative time = 23.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.285488 -6.788829 -1.466135 -0.002392 0.001962 -0.000089 2 N -1.358671 -4.712919 -1.350523 0.000000 0.000000 0.000000 3 O -3.642833 -4.482555 -1.756720 0.000000 0.000000 0.000000 4 C 0.034277 -2.546375 -0.707016 0.000000 0.000000 0.000000 5 C 2.540952 -2.781649 -0.097487 0.000000 0.000000 0.000000 6 C 3.924948 -0.746977 0.808925 0.000000 0.000000 0.000000 7 C 2.715148 1.550099 1.342075 0.000000 0.000000 0.000000 8 O 4.085262 3.434503 2.393201 0.000000 0.000000 0.000000 9 C 0.166824 1.858403 0.783691 0.000000 0.000000 0.000000 10 N -1.170499 4.061872 1.345338 0.000000 0.000000 0.000000 11 O -3.296706 4.306037 0.350405 0.000000 0.000000 0.000000 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 1 xyz: 2(+) wall time: 2363.4 date: Fri Aug 5 01:43:39 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12298E-06 Largest S eigenvalue : 8.77698E-06 Time after variat. SCF: 2365.7 Time prior to 1st pass: 2365.7 Total DFT energy = -791.767170422183 One electron energy = -2945.077768364430 Coulomb energy = 1323.248792791434 Exchange-Corr. energy = -99.193100466541 Nuclear repulsion energy = 929.254905617354 Numeric. integr. density = 104.000004602332 Total iterative time = 38.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.778829 -1.466135 -0.001963 0.004955 0.000365 2 N -1.358671 -4.712919 -1.350523 0.000000 0.000000 0.000000 3 O -3.642833 -4.482555 -1.756720 0.000000 0.000000 0.000000 4 C 0.034277 -2.546375 -0.707016 0.000000 0.000000 0.000000 5 C 2.540952 -2.781649 -0.097487 0.000000 0.000000 0.000000 6 C 3.924948 -0.746977 0.808925 0.000000 0.000000 0.000000 7 C 2.715148 1.550099 1.342075 0.000000 0.000000 0.000000 8 O 4.085262 3.434503 2.393201 0.000000 0.000000 0.000000 9 C 0.166824 1.858403 0.783691 0.000000 0.000000 0.000000 10 N -1.170499 4.061872 1.345338 0.000000 0.000000 0.000000 11 O -3.296706 4.306037 0.350405 0.000000 0.000000 0.000000 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 1 xyz: 2(-) wall time: 2422.9 date: Fri Aug 5 01:44:39 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12296E-06 Largest S eigenvalue : 8.77937E-06 Time after variat. SCF: 2424.8 Time prior to 1st pass: 2424.8 Total DFT energy = -791.767171111951 One electron energy = -2944.233442084769 Coulomb energy = 1322.816612089851 Exchange-Corr. energy = -99.184675802259 Nuclear repulsion energy = 928.834334685226 Numeric. integr. density = 104.000004571542 Total iterative time = 37.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.798829 -1.466135 0.001849 -0.004786 -0.000355 2 N -1.358671 -4.712919 -1.350523 0.000000 0.000000 0.000000 3 O -3.642833 -4.482555 -1.756720 0.000000 0.000000 0.000000 4 C 0.034277 -2.546375 -0.707016 0.000000 0.000000 0.000000 5 C 2.540952 -2.781649 -0.097487 0.000000 0.000000 0.000000 6 C 3.924948 -0.746977 0.808925 0.000000 0.000000 0.000000 7 C 2.715148 1.550099 1.342075 0.000000 0.000000 0.000000 8 O 4.085262 3.434503 2.393201 0.000000 0.000000 0.000000 9 C 0.166824 1.858403 0.783691 0.000000 0.000000 0.000000 10 N -1.170499 4.061872 1.345338 0.000000 0.000000 0.000000 11 O -3.296706 4.306037 0.350405 0.000000 0.000000 0.000000 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 1 xyz: 3(+) wall time: 2481.0 date: Fri Aug 5 01:45:37 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12325E-06 Largest S eigenvalue : 8.77994E-06 Time after variat. SCF: 2483.1 Time prior to 1st pass: 2483.1 Total DFT energy = -791.767193097513 One electron energy = -2944.698848386001 Coulomb energy = 1323.054357342334 Exchange-Corr. energy = -99.188888739964 Nuclear repulsion energy = 929.066186686119 Numeric. integr. density = 104.000004488221 Total iterative time = 22.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.456135 0.000080 0.000388 0.000419 2 N -1.358671 -4.712919 -1.350523 0.000000 0.000000 0.000000 3 O -3.642833 -4.482555 -1.756720 0.000000 0.000000 0.000000 4 C 0.034277 -2.546375 -0.707016 0.000000 0.000000 0.000000 5 C 2.540952 -2.781649 -0.097487 0.000000 0.000000 0.000000 6 C 3.924948 -0.746977 0.808925 0.000000 0.000000 0.000000 7 C 2.715148 1.550099 1.342075 0.000000 0.000000 0.000000 8 O 4.085262 3.434503 2.393201 0.000000 0.000000 0.000000 9 C 0.166824 1.858403 0.783691 0.000000 0.000000 0.000000 10 N -1.170499 4.061872 1.345338 0.000000 0.000000 0.000000 11 O -3.296706 4.306037 0.350405 0.000000 0.000000 0.000000 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 1 xyz: 3(-) wall time: 2525.2 date: Fri Aug 5 01:46:21 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12269E-06 Largest S eigenvalue : 8.77640E-06 Time after variat. SCF: 2527.4 Time prior to 1st pass: 2527.4 Total DFT energy = -791.767193059845 One electron energy = -2944.609752263179 Coulomb energy = 1323.009861767867 Exchange-Corr. energy = -99.188850071134 Nuclear repulsion energy = 929.021547506601 Numeric. integr. density = 104.000004676565 Total iterative time = 22.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.476135 -0.000100 -0.000384 -0.000426 2 N -1.358671 -4.712919 -1.350523 0.000000 0.000000 0.000000 3 O -3.642833 -4.482555 -1.756720 0.000000 0.000000 0.000000 4 C 0.034277 -2.546375 -0.707016 0.000000 0.000000 0.000000 5 C 2.540952 -2.781649 -0.097487 0.000000 0.000000 0.000000 6 C 3.924948 -0.746977 0.808925 0.000000 0.000000 0.000000 7 C 2.715148 1.550099 1.342075 0.000000 0.000000 0.000000 8 O 4.085262 3.434503 2.393201 0.000000 0.000000 0.000000 9 C 0.166824 1.858403 0.783691 0.000000 0.000000 0.000000 10 N -1.170499 4.061872 1.345338 0.000000 0.000000 0.000000 11 O -3.296706 4.306037 0.350405 0.000000 0.000000 0.000000 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 2 xyz: 1(+) wall time: 2569.3 date: Fri Aug 5 01:47:05 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12375E-06 Largest S eigenvalue : 8.77768E-06 Time after variat. SCF: 2571.5 Time prior to 1st pass: 2571.5 Total DFT energy = -791.767154949279 One electron energy = -2944.679142093050 Coulomb energy = 1323.044241424414 Exchange-Corr. energy = -99.188103624333 Nuclear repulsion energy = 929.055849343690 Numeric. integr. density = 104.000004936727 Total iterative time = 38.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.001913 0.001340 -0.000005 2 N -1.348671 -4.712919 -1.350523 0.008011 -0.000875 0.000956 3 O -3.642833 -4.482555 -1.756720 0.000000 0.000000 0.000000 4 C 0.034277 -2.546375 -0.707016 0.000000 0.000000 0.000000 5 C 2.540952 -2.781649 -0.097487 0.000000 0.000000 0.000000 6 C 3.924948 -0.746977 0.808925 0.000000 0.000000 0.000000 7 C 2.715148 1.550099 1.342075 0.000000 0.000000 0.000000 8 O 4.085262 3.434503 2.393201 0.000000 0.000000 0.000000 9 C 0.166824 1.858403 0.783691 0.000000 0.000000 0.000000 10 N -1.170499 4.061872 1.345338 0.000000 0.000000 0.000000 11 O -3.296706 4.306037 0.350405 0.000000 0.000000 0.000000 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 2 xyz: 1(-) wall time: 2633.1 date: Fri Aug 5 01:48:09 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12214E-06 Largest S eigenvalue : 8.77902E-06 Time after variat. SCF: 2635.2 Time prior to 1st pass: 2635.2 Total DFT energy = -791.767154455333 One electron energy = -2944.631564014562 Coulomb energy = 1323.020931314223 Exchange-Corr. energy = -99.189687752511 Nuclear repulsion energy = 929.033165997517 Numeric. integr. density = 104.000004267642 Total iterative time = 37.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 0.001876 -0.001288 0.000003 2 N -1.368671 -4.712919 -1.350523 -0.008175 0.000933 -0.000977 3 O -3.642833 -4.482555 -1.756720 0.000000 0.000000 0.000000 4 C 0.034277 -2.546375 -0.707016 0.000000 0.000000 0.000000 5 C 2.540952 -2.781649 -0.097487 0.000000 0.000000 0.000000 6 C 3.924948 -0.746977 0.808925 0.000000 0.000000 0.000000 7 C 2.715148 1.550099 1.342075 0.000000 0.000000 0.000000 8 O 4.085262 3.434503 2.393201 0.000000 0.000000 0.000000 9 C 0.166824 1.858403 0.783691 0.000000 0.000000 0.000000 10 N -1.170499 4.061872 1.345338 0.000000 0.000000 0.000000 11 O -3.296706 4.306037 0.350405 0.000000 0.000000 0.000000 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 2 xyz: 2(+) wall time: 2695.4 date: Fri Aug 5 01:49:11 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12303E-06 Largest S eigenvalue : 8.78585E-06 Time after variat. SCF: 2697.2 Time prior to 1st pass: 2697.3 Total DFT energy = -791.767158563350 One electron energy = -2944.758466490962 Coulomb energy = 1323.080684672061 Exchange-Corr. energy = -99.187902394758 Nuclear repulsion energy = 929.098525650309 Numeric. integr. density = 104.000004782353 Total iterative time = 38.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 0.001087 -0.003885 -0.000276 2 N -1.358671 -4.702919 -1.350523 -0.000859 0.007296 0.000577 3 O -3.642833 -4.482555 -1.756720 0.000000 0.000000 0.000000 4 C 0.034277 -2.546375 -0.707016 0.000000 0.000000 0.000000 5 C 2.540952 -2.781649 -0.097487 0.000000 0.000000 0.000000 6 C 3.924948 -0.746977 0.808925 0.000000 0.000000 0.000000 7 C 2.715148 1.550099 1.342075 0.000000 0.000000 0.000000 8 O 4.085262 3.434503 2.393201 0.000000 0.000000 0.000000 9 C 0.166824 1.858403 0.783691 0.000000 0.000000 0.000000 10 N -1.170499 4.061872 1.345338 0.000000 0.000000 0.000000 11 O -3.296706 4.306037 0.350405 0.000000 0.000000 0.000000 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 2 xyz: 2(-) wall time: 2758.1 date: Fri Aug 5 01:50:14 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12292E-06 Largest S eigenvalue : 8.77059E-06 Time after variat. SCF: 2760.1 Time prior to 1st pass: 2760.1 Total DFT energy = -791.767158664674 One electron energy = -2944.552142607611 Coulomb energy = 1322.984428960507 Exchange-Corr. energy = -99.189876505462 Nuclear repulsion energy = 928.990431487891 Numeric. integr. density = 104.000004411756 Total iterative time = 38.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.001193 0.004041 0.000283 2 N -1.358671 -4.722919 -1.350523 0.000978 -0.007335 -0.000560 3 O -3.642833 -4.482555 -1.756720 0.000000 0.000000 0.000000 4 C 0.034277 -2.546375 -0.707016 0.000000 0.000000 0.000000 5 C 2.540952 -2.781649 -0.097487 0.000000 0.000000 0.000000 6 C 3.924948 -0.746977 0.808925 0.000000 0.000000 0.000000 7 C 2.715148 1.550099 1.342075 0.000000 0.000000 0.000000 8 O 4.085262 3.434503 2.393201 0.000000 0.000000 0.000000 9 C 0.166824 1.858403 0.783691 0.000000 0.000000 0.000000 10 N -1.170499 4.061872 1.345338 0.000000 0.000000 0.000000 11 O -3.296706 4.306037 0.350405 0.000000 0.000000 0.000000 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 2 xyz: 3(+) wall time: 2820.9 date: Fri Aug 5 01:51:17 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12422E-06 Largest S eigenvalue : 8.74782E-06 Time after variat. SCF: 2822.8 Time prior to 1st pass: 2822.9 Total DFT energy = -791.767179654480 One electron energy = -2944.670720012687 Coulomb energy = 1323.039480579224 Exchange-Corr. energy = -99.188926096418 Nuclear repulsion energy = 929.052985875401 Numeric. integr. density = 104.000004339479 Total iterative time = 22.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000087 -0.000141 -0.000918 2 N -1.358671 -4.712919 -1.340523 0.001082 0.000541 0.002874 3 O -3.642833 -4.482555 -1.756720 0.000000 0.000000 0.000000 4 C 0.034277 -2.546375 -0.707016 0.000000 0.000000 0.000000 5 C 2.540952 -2.781649 -0.097487 0.000000 0.000000 0.000000 6 C 3.924948 -0.746977 0.808925 0.000000 0.000000 0.000000 7 C 2.715148 1.550099 1.342075 0.000000 0.000000 0.000000 8 O 4.085262 3.434503 2.393201 0.000000 0.000000 0.000000 9 C 0.166824 1.858403 0.783691 0.000000 0.000000 0.000000 10 N -1.170499 4.061872 1.345338 0.000000 0.000000 0.000000 11 O -3.296706 4.306037 0.350405 0.000000 0.000000 0.000000 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 2 xyz: 3(-) wall time: 2868.7 date: Fri Aug 5 01:52:04 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12169E-06 Largest S eigenvalue : 8.80924E-06 Time after variat. SCF: 2870.6 Time prior to 1st pass: 2870.7 Total DFT energy = -791.767179975238 One electron energy = -2944.636965954268 Coulomb energy = 1323.024330862087 Exchange-Corr. energy = -99.188803556489 Nuclear repulsion energy = 929.034258673432 Numeric. integr. density = 104.000004821790 Total iterative time = 23.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 0.000064 0.000147 0.000912 2 N -1.358671 -4.712919 -1.360523 -0.001072 -0.000481 -0.002856 3 O -3.642833 -4.482555 -1.756720 0.000000 0.000000 0.000000 4 C 0.034277 -2.546375 -0.707016 0.000000 0.000000 0.000000 5 C 2.540952 -2.781649 -0.097487 0.000000 0.000000 0.000000 6 C 3.924948 -0.746977 0.808925 0.000000 0.000000 0.000000 7 C 2.715148 1.550099 1.342075 0.000000 0.000000 0.000000 8 O 4.085262 3.434503 2.393201 0.000000 0.000000 0.000000 9 C 0.166824 1.858403 0.783691 0.000000 0.000000 0.000000 10 N -1.170499 4.061872 1.345338 0.000000 0.000000 0.000000 11 O -3.296706 4.306037 0.350405 0.000000 0.000000 0.000000 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 3 xyz: 1(+) wall time: 2916.9 date: Fri Aug 5 01:52:52 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12256E-06 Largest S eigenvalue : 8.77814E-06 Time after variat. SCF: 2918.8 Time prior to 1st pass: 2918.9 Total DFT energy = -791.767164754924 One electron energy = -2945.056436455632 Coulomb energy = 1323.235622589569 Exchange-Corr. energy = -99.193559388010 Nuclear repulsion energy = 929.247208499148 Numeric. integr. density = 104.000004643278 Total iterative time = 38.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000636 0.000589 -0.000079 2 N -1.358671 -4.712919 -1.350523 -0.004783 0.000304 -0.000712 3 O -3.632833 -4.482555 -1.756720 0.006094 -0.000557 0.001046 4 C 0.034277 -2.546375 -0.707016 0.000000 0.000000 0.000000 5 C 2.540952 -2.781649 -0.097487 0.000000 0.000000 0.000000 6 C 3.924948 -0.746977 0.808925 0.000000 0.000000 0.000000 7 C 2.715148 1.550099 1.342075 0.000000 0.000000 0.000000 8 O 4.085262 3.434503 2.393201 0.000000 0.000000 0.000000 9 C 0.166824 1.858403 0.783691 0.000000 0.000000 0.000000 10 N -1.170499 4.061872 1.345338 0.000000 0.000000 0.000000 11 O -3.296706 4.306037 0.350405 0.000000 0.000000 0.000000 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 3 xyz: 1(-) wall time: 2981.8 date: Fri Aug 5 01:53:57 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12338E-06 Largest S eigenvalue : 8.77827E-06 Time after variat. SCF: 2983.7 Time prior to 1st pass: 2983.7 Total DFT energy = -791.767165749020 One electron energy = -2944.254990046787 Coulomb energy = 1322.829877221274 Exchange-Corr. energy = -99.184232194026 Nuclear repulsion energy = 928.842179270518 Numeric. integr. density = 104.000004528783 Total iterative time = 37.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 0.000602 -0.000567 0.000074 2 N -1.358671 -4.712919 -1.350523 0.004580 -0.000235 0.000681 3 O -3.652833 -4.482555 -1.756720 -0.005860 0.000488 -0.001014 4 C 0.034277 -2.546375 -0.707016 0.000000 0.000000 0.000000 5 C 2.540952 -2.781649 -0.097487 0.000000 0.000000 0.000000 6 C 3.924948 -0.746977 0.808925 0.000000 0.000000 0.000000 7 C 2.715148 1.550099 1.342075 0.000000 0.000000 0.000000 8 O 4.085262 3.434503 2.393201 0.000000 0.000000 0.000000 9 C 0.166824 1.858403 0.783691 0.000000 0.000000 0.000000 10 N -1.170499 4.061872 1.345338 0.000000 0.000000 0.000000 11 O -3.296706 4.306037 0.350405 0.000000 0.000000 0.000000 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 3 xyz: 2(+) wall time: 3047.0 date: Fri Aug 5 01:55:03 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12314E-06 Largest S eigenvalue : 8.77591E-06 Time after variat. SCF: 3048.9 Time prior to 1st pass: 3049.0 Total DFT energy = -791.767187715051 One electron energy = -2944.767635840225 Coulomb energy = 1323.090179303186 Exchange-Corr. energy = -99.187797243313 Nuclear repulsion energy = 929.098066065300 Numeric. integr. density = 104.000004920510 Total iterative time = 23.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 0.000888 -0.000051 0.000118 2 N -1.358671 -4.712919 -1.350523 0.000010 -0.001356 -0.000080 3 O -3.642833 -4.472555 -1.756720 -0.000479 0.001356 0.000074 4 C 0.034277 -2.546375 -0.707016 0.000000 0.000000 0.000000 5 C 2.540952 -2.781649 -0.097487 0.000000 0.000000 0.000000 6 C 3.924948 -0.746977 0.808925 0.000000 0.000000 0.000000 7 C 2.715148 1.550099 1.342075 0.000000 0.000000 0.000000 8 O 4.085262 3.434503 2.393201 0.000000 0.000000 0.000000 9 C 0.166824 1.858403 0.783691 0.000000 0.000000 0.000000 10 N -1.170499 4.061872 1.345338 0.000000 0.000000 0.000000 11 O -3.296706 4.306037 0.350405 0.000000 0.000000 0.000000 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 3 xyz: 2(-) wall time: 3099.0 date: Fri Aug 5 01:55:55 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12280E-06 Largest S eigenvalue : 8.78056E-06 Time after variat. SCF: 3101.1 Time prior to 1st pass: 3101.1 Total DFT energy = -791.767187262379 One electron energy = -2944.541673610525 Coulomb energy = 1322.974418437926 Exchange-Corr. energy = -99.189944792509 Nuclear repulsion energy = 928.990012702728 Numeric. integr. density = 104.000004235830 Total iterative time = 22.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000924 0.000072 -0.000122 2 N -1.358671 -4.712919 -1.350523 0.000013 0.001392 0.000093 3 O -3.642833 -4.492555 -1.756720 0.000479 -0.001396 -0.000091 4 C 0.034277 -2.546375 -0.707016 0.000000 0.000000 0.000000 5 C 2.540952 -2.781649 -0.097487 0.000000 0.000000 0.000000 6 C 3.924948 -0.746977 0.808925 0.000000 0.000000 0.000000 7 C 2.715148 1.550099 1.342075 0.000000 0.000000 0.000000 8 O 4.085262 3.434503 2.393201 0.000000 0.000000 0.000000 9 C 0.166824 1.858403 0.783691 0.000000 0.000000 0.000000 10 N -1.170499 4.061872 1.345338 0.000000 0.000000 0.000000 11 O -3.296706 4.306037 0.350405 0.000000 0.000000 0.000000 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 3 xyz: 3(+) wall time: 3149.1 date: Fri Aug 5 01:56:45 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12280E-06 Largest S eigenvalue : 8.78062E-06 Time after variat. SCF: 3151.2 Time prior to 1st pass: 3151.3 Total DFT energy = -791.767191964169 One electron energy = -2944.739496082038 Coulomb energy = 1323.074042600880 Exchange-Corr. energy = -99.189394627867 Nuclear repulsion energy = 929.087656144856 Numeric. integr. density = 104.000004205052 Total iterative time = 22.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000005 0.000006 0.000278 2 N -1.358671 -4.712919 -1.350523 -0.000841 0.000056 -0.001012 3 O -3.642833 -4.482555 -1.746720 0.001098 0.000056 0.000568 4 C 0.034277 -2.546375 -0.707016 0.000000 0.000000 0.000000 5 C 2.540952 -2.781649 -0.097487 0.000000 0.000000 0.000000 6 C 3.924948 -0.746977 0.808925 0.000000 0.000000 0.000000 7 C 2.715148 1.550099 1.342075 0.000000 0.000000 0.000000 8 O 4.085262 3.434503 2.393201 0.000000 0.000000 0.000000 9 C 0.166824 1.858403 0.783691 0.000000 0.000000 0.000000 10 N -1.170499 4.061872 1.345338 0.000000 0.000000 0.000000 11 O -3.296706 4.306037 0.350405 0.000000 0.000000 0.000000 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 3 xyz: 3(-) wall time: 3198.8 date: Fri Aug 5 01:57:34 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12314E-06 Largest S eigenvalue : 8.77587E-06 Time after variat. SCF: 3200.7 Time prior to 1st pass: 3200.7 Total DFT energy = -791.767191729636 One electron energy = -2944.569164880173 Coulomb energy = 1322.990222700012 Exchange-Corr. energy = -99.188343892275 Nuclear repulsion energy = 929.000094342799 Numeric. integr. density = 104.000004969784 Total iterative time = 22.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000020 0.000011 -0.000280 2 N -1.358671 -4.712919 -1.350523 0.000849 -0.000013 0.001028 3 O -3.642833 -4.482555 -1.766720 -0.001094 -0.000096 -0.000594 4 C 0.034277 -2.546375 -0.707016 0.000000 0.000000 0.000000 5 C 2.540952 -2.781649 -0.097487 0.000000 0.000000 0.000000 6 C 3.924948 -0.746977 0.808925 0.000000 0.000000 0.000000 7 C 2.715148 1.550099 1.342075 0.000000 0.000000 0.000000 8 O 4.085262 3.434503 2.393201 0.000000 0.000000 0.000000 9 C 0.166824 1.858403 0.783691 0.000000 0.000000 0.000000 10 N -1.170499 4.061872 1.345338 0.000000 0.000000 0.000000 11 O -3.296706 4.306037 0.350405 0.000000 0.000000 0.000000 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 4 xyz: 1(+) wall time: 3249.4 date: Fri Aug 5 01:58:25 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.11874E-06 Largest S eigenvalue : 8.79303E-06 Time after variat. SCF: 3251.4 Time prior to 1st pass: 3251.4 Total DFT energy = -791.767159790754 One electron energy = -2944.635963006112 Coulomb energy = 1323.024827622436 Exchange-Corr. energy = -99.189326215102 Nuclear repulsion energy = 929.033301808024 Numeric. integr. density = 104.000004886342 Total iterative time = 38.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 0.000252 -0.000053 0.000009 2 N -1.358671 -4.712919 -1.350523 -0.001124 0.000021 -0.000034 3 O -3.642833 -4.482555 -1.756720 -0.000797 -0.000376 -0.000282 4 C 0.044277 -2.546375 -0.707016 0.007124 -0.000741 0.001384 5 C 2.540952 -2.781649 -0.097487 0.000000 0.000000 0.000000 6 C 3.924948 -0.746977 0.808925 0.000000 0.000000 0.000000 7 C 2.715148 1.550099 1.342075 0.000000 0.000000 0.000000 8 O 4.085262 3.434503 2.393201 0.000000 0.000000 0.000000 9 C 0.166824 1.858403 0.783691 0.000000 0.000000 0.000000 10 N -1.170499 4.061872 1.345338 0.000000 0.000000 0.000000 11 O -3.296706 4.306037 0.350405 0.000000 0.000000 0.000000 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 4 xyz: 1(-) wall time: 3320.0 date: Fri Aug 5 01:59:36 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12694E-06 Largest S eigenvalue : 8.76171E-06 Time after variat. SCF: 3322.0 Time prior to 1st pass: 3322.0 Total DFT energy = -791.767160138026 One electron energy = -2944.674189505521 Coulomb energy = 1323.040106135591 Exchange-Corr. energy = -99.188443288140 Nuclear repulsion energy = 929.055366520043 Numeric. integr. density = 104.000004238306 Total iterative time = 38.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000278 0.000068 -0.000013 2 N -1.358671 -4.712919 -1.350523 0.001138 0.000046 0.000051 3 O -3.642833 -4.482555 -1.756720 0.000812 0.000337 0.000269 4 C 0.024277 -2.546375 -0.707016 -0.006986 0.000678 -0.001505 5 C 2.540952 -2.781649 -0.097487 0.000000 0.000000 0.000000 6 C 3.924948 -0.746977 0.808925 0.000000 0.000000 0.000000 7 C 2.715148 1.550099 1.342075 0.000000 0.000000 0.000000 8 O 4.085262 3.434503 2.393201 0.000000 0.000000 0.000000 9 C 0.166824 1.858403 0.783691 0.000000 0.000000 0.000000 10 N -1.170499 4.061872 1.345338 0.000000 0.000000 0.000000 11 O -3.296706 4.306037 0.350405 0.000000 0.000000 0.000000 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 4 xyz: 2(+) wall time: 3388.8 date: Fri Aug 5 02:00:44 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12122E-06 Largest S eigenvalue : 8.75055E-06 Time after variat. SCF: 3390.9 Time prior to 1st pass: 3390.9 Total DFT energy = -791.767166004506 One electron energy = -2944.716663756539 Coulomb energy = 1323.064754723718 Exchange-Corr. energy = -99.188390678731 Nuclear repulsion energy = 929.073133707046 Numeric. integr. density = 104.000004746784 Total iterative time = 37.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 0.000003 -0.000767 -0.000150 2 N -1.358671 -4.712919 -1.350523 -0.000276 -0.001706 -0.000189 3 O -3.642833 -4.482555 -1.756720 -0.000295 0.000105 -0.000095 4 C 0.034277 -2.536375 -0.707016 -0.000725 0.005825 0.000300 5 C 2.540952 -2.781649 -0.097487 0.000000 0.000000 0.000000 6 C 3.924948 -0.746977 0.808925 0.000000 0.000000 0.000000 7 C 2.715148 1.550099 1.342075 0.000000 0.000000 0.000000 8 O 4.085262 3.434503 2.393201 0.000000 0.000000 0.000000 9 C 0.166824 1.858403 0.783691 0.000000 0.000000 0.000000 10 N -1.170499 4.061872 1.345338 0.000000 0.000000 0.000000 11 O -3.296706 4.306037 0.350405 0.000000 0.000000 0.000000 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 4 xyz: 2(-) wall time: 3457.7 date: Fri Aug 5 02:01:53 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12474E-06 Largest S eigenvalue : 8.80535E-06 Time after variat. SCF: 3459.9 Time prior to 1st pass: 3459.9 Total DFT energy = -791.767165987460 One electron energy = -2944.593886073684 Coulomb energy = 1323.000343277762 Exchange-Corr. energy = -99.189368043955 Nuclear repulsion energy = 929.015744852417 Numeric. integr. density = 104.000004404696 Total iterative time = 38.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000030 0.000794 0.000149 2 N -1.358671 -4.712919 -1.350523 0.000319 0.001800 0.000217 3 O -3.642833 -4.482555 -1.756720 0.000306 -0.000148 0.000080 4 C 0.034277 -2.556375 -0.707016 0.000685 -0.005866 -0.000470 5 C 2.540952 -2.781649 -0.097487 0.000000 0.000000 0.000000 6 C 3.924948 -0.746977 0.808925 0.000000 0.000000 0.000000 7 C 2.715148 1.550099 1.342075 0.000000 0.000000 0.000000 8 O 4.085262 3.434503 2.393201 0.000000 0.000000 0.000000 9 C 0.166824 1.858403 0.783691 0.000000 0.000000 0.000000 10 N -1.170499 4.061872 1.345338 0.000000 0.000000 0.000000 11 O -3.296706 4.306037 0.350405 0.000000 0.000000 0.000000 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 4 xyz: 3(+) wall time: 3526.9 date: Fri Aug 5 02:03:03 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12559E-06 Largest S eigenvalue : 8.84512E-06 Time after variat. SCF: 3529.2 Time prior to 1st pass: 3529.2 Total DFT energy = -791.767186076674 One electron energy = -2944.654269648740 Coulomb energy = 1323.033069054957 Exchange-Corr. energy = -99.189014685212 Nuclear repulsion energy = 929.043029202320 Numeric. integr. density = 104.000006066334 Total iterative time = 23.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 0.000021 -0.000219 0.000156 2 N -1.358671 -4.712919 -1.350523 -0.000070 -0.000054 -0.000795 3 O -3.642833 -4.482555 -1.756720 -0.000318 -0.000110 0.000112 4 C 0.034277 -2.546375 -0.697016 0.001492 0.000393 0.001760 5 C 2.540952 -2.781649 -0.097487 0.000000 0.000000 0.000000 6 C 3.924948 -0.746977 0.808925 0.000000 0.000000 0.000000 7 C 2.715148 1.550099 1.342075 0.000000 0.000000 0.000000 8 O 4.085262 3.434503 2.393201 0.000000 0.000000 0.000000 9 C 0.166824 1.858403 0.783691 0.000000 0.000000 0.000000 10 N -1.170499 4.061872 1.345338 0.000000 0.000000 0.000000 11 O -3.296706 4.306037 0.350405 0.000000 0.000000 0.000000 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 4 xyz: 3(-) wall time: 3582.1 date: Fri Aug 5 02:03:58 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.11966E-06 Largest S eigenvalue : 8.71700E-06 Time after variat. SCF: 3584.4 Time prior to 1st pass: 3584.4 Total DFT energy = -791.767184683398 One electron energy = -2944.654170874250 Coulomb energy = 1323.031049844156 Exchange-Corr. energy = -99.188704573055 Nuclear repulsion energy = 929.044640919750 Numeric. integr. density = 104.000003106371 Total iterative time = 23.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000050 0.000242 -0.000160 2 N -1.358671 -4.712919 -1.350523 0.000090 0.000098 0.000806 3 O -3.642833 -4.482555 -1.756720 0.000320 0.000069 -0.000131 4 C 0.034277 -2.546375 -0.717016 -0.001456 -0.000437 -0.001911 5 C 2.540952 -2.781649 -0.097487 0.000000 0.000000 0.000000 6 C 3.924948 -0.746977 0.808925 0.000000 0.000000 0.000000 7 C 2.715148 1.550099 1.342075 0.000000 0.000000 0.000000 8 O 4.085262 3.434503 2.393201 0.000000 0.000000 0.000000 9 C 0.166824 1.858403 0.783691 0.000000 0.000000 0.000000 10 N -1.170499 4.061872 1.345338 0.000000 0.000000 0.000000 11 O -3.296706 4.306037 0.350405 0.000000 0.000000 0.000000 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 5 xyz: 1(+) wall time: 3638.3 date: Fri Aug 5 02:04:54 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12405E-06 Largest S eigenvalue : 8.76951E-06 Time after variat. SCF: 3640.2 Time prior to 1st pass: 3640.3 Total DFT energy = -791.767159177009 One electron energy = -2944.488984326160 Coulomb energy = 1322.952062589090 Exchange-Corr. energy = -99.187732565825 Nuclear repulsion energy = 928.957495125886 Numeric. integr. density = 104.000003899574 Total iterative time = 22.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000156 0.000284 0.000005 2 N -1.358671 -4.712919 -1.350523 -0.000451 -0.000711 -0.000240 3 O -3.642833 -4.482555 -1.756720 0.000149 0.000014 0.000023 4 C 0.034277 -2.546375 -0.707016 -0.003416 0.000569 -0.000781 5 C 2.550952 -2.781649 -0.097487 0.006809 -0.000464 0.001494 6 C 3.924948 -0.746977 0.808925 0.000000 0.000000 0.000000 7 C 2.715148 1.550099 1.342075 0.000000 0.000000 0.000000 8 O 4.085262 3.434503 2.393201 0.000000 0.000000 0.000000 9 C 0.166824 1.858403 0.783691 0.000000 0.000000 0.000000 10 N -1.170499 4.061872 1.345338 0.000000 0.000000 0.000000 11 O -3.296706 4.306037 0.350405 0.000000 0.000000 0.000000 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 5 xyz: 1(-) wall time: 3694.5 date: Fri Aug 5 02:05:50 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12183E-06 Largest S eigenvalue : 8.78725E-06 Time after variat. SCF: 3696.5 Time prior to 1st pass: 3696.5 Total DFT energy = -791.767158056104 One electron energy = -2944.821368472550 Coulomb energy = 1323.112956330834 Exchange-Corr. energy = -99.190029392527 Nuclear repulsion energy = 929.131283478138 Numeric. integr. density = 104.000005249035 Total iterative time = 22.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 0.000127 -0.000266 -0.000009 2 N -1.358671 -4.712919 -1.350523 0.000475 0.000762 0.000257 3 O -3.642833 -4.482555 -1.756720 -0.000148 -0.000057 -0.000040 4 C 0.034277 -2.546375 -0.707016 0.003576 -0.000619 0.000671 5 C 2.530952 -2.781649 -0.097487 -0.006966 0.000417 -0.001260 6 C 3.924948 -0.746977 0.808925 0.000000 0.000000 0.000000 7 C 2.715148 1.550099 1.342075 0.000000 0.000000 0.000000 8 O 4.085262 3.434503 2.393201 0.000000 0.000000 0.000000 9 C 0.166824 1.858403 0.783691 0.000000 0.000000 0.000000 10 N -1.170499 4.061872 1.345338 0.000000 0.000000 0.000000 11 O -3.296706 4.306037 0.350405 0.000000 0.000000 0.000000 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 5 xyz: 2(+) wall time: 3750.9 date: Fri Aug 5 02:06:47 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12092E-06 Largest S eigenvalue : 8.76482E-06 Time after variat. SCF: 3752.9 Time prior to 1st pass: 3752.9 Total DFT energy = -791.767158239560 One electron energy = -2944.810070271444 Coulomb energy = 1323.110076642018 Exchange-Corr. energy = -99.189729933169 Nuclear repulsion energy = 929.122565323035 Numeric. integr. density = 104.000003732439 Total iterative time = 22.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000092 0.000038 -0.000021 2 N -1.358671 -4.712919 -1.350523 -0.000322 -0.000058 -0.000077 3 O -3.642833 -4.482555 -1.756720 -0.000078 -0.000076 -0.000038 4 C 0.034277 -2.546375 -0.707016 0.000746 -0.001092 -0.000009 5 C 2.540952 -2.771649 -0.097487 -0.000390 0.007045 0.001398 6 C 3.924948 -0.746977 0.808925 0.000000 0.000000 0.000000 7 C 2.715148 1.550099 1.342075 0.000000 0.000000 0.000000 8 O 4.085262 3.434503 2.393201 0.000000 0.000000 0.000000 9 C 0.166824 1.858403 0.783691 0.000000 0.000000 0.000000 10 N -1.170499 4.061872 1.345338 0.000000 0.000000 0.000000 11 O -3.296706 4.306037 0.350405 0.000000 0.000000 0.000000 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 5 xyz: 2(-) wall time: 3807.8 date: Fri Aug 5 02:07:43 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12521E-06 Largest S eigenvalue : 8.79156E-06 Time after variat. SCF: 3810.1 Time prior to 1st pass: 3810.2 Total DFT energy = -791.767158566341 One electron energy = -2944.500018702810 Coulomb energy = 1322.954850460065 Exchange-Corr. energy = -99.188025855916 Nuclear repulsion energy = 928.966035532319 Numeric. integr. density = 104.000005539056 Total iterative time = 22.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 0.000064 -0.000017 0.000018 2 N -1.358671 -4.712919 -1.350523 0.000341 0.000100 0.000090 3 O -3.642833 -4.482555 -1.756720 0.000078 0.000033 0.000021 4 C 0.034277 -2.546375 -0.707016 -0.000712 0.001060 -0.000136 5 C 2.540952 -2.791649 -0.097487 0.000454 -0.007144 -0.001114 6 C 3.924948 -0.746977 0.808925 0.000000 0.000000 0.000000 7 C 2.715148 1.550099 1.342075 0.000000 0.000000 0.000000 8 O 4.085262 3.434503 2.393201 0.000000 0.000000 0.000000 9 C 0.166824 1.858403 0.783691 0.000000 0.000000 0.000000 10 N -1.170499 4.061872 1.345338 0.000000 0.000000 0.000000 11 O -3.296706 4.306037 0.350405 0.000000 0.000000 0.000000 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 5 xyz: 3(+) wall time: 3865.6 date: Fri Aug 5 02:08:41 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.11782E-06 Largest S eigenvalue : 8.80598E-06 Time after variat. SCF: 3867.6 Time prior to 1st pass: 3867.6 Total DFT energy = -791.767183038877 One electron energy = -2944.652872338206 Coulomb energy = 1323.032548449705 Exchange-Corr. energy = -99.188871686893 Nuclear repulsion energy = 929.042012536518 Numeric. integr. density = 104.000004731914 Total iterative time = 23.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000059 0.000087 0.000010 2 N -1.358671 -4.712919 -1.350523 -0.000155 -0.000165 -0.000149 3 O -3.642833 -4.482555 -1.756720 0.000011 -0.000034 0.000060 4 C 0.034277 -2.546375 -0.707016 -0.000630 0.000045 -0.000785 5 C 2.540952 -2.781649 -0.087487 0.001379 0.001220 0.002228 6 C 3.924948 -0.746977 0.808925 0.000000 0.000000 0.000000 7 C 2.715148 1.550099 1.342075 0.000000 0.000000 0.000000 8 O 4.085262 3.434503 2.393201 0.000000 0.000000 0.000000 9 C 0.166824 1.858403 0.783691 0.000000 0.000000 0.000000 10 N -1.170499 4.061872 1.345338 0.000000 0.000000 0.000000 11 O -3.296706 4.306037 0.350405 0.000000 0.000000 0.000000 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 5 xyz: 3(-) wall time: 3923.9 date: Fri Aug 5 02:09:40 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12931E-06 Largest S eigenvalue : 8.75270E-06 Time after variat. SCF: 3925.9 Time prior to 1st pass: 3926.0 Total DFT energy = -791.767185634705 One electron energy = -2944.655938507217 Coulomb energy = 1323.031778173422 Exchange-Corr. energy = -99.188850312782 Nuclear repulsion energy = 929.045825011872 Numeric. integr. density = 104.000004561932 Total iterative time = 22.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 0.000029 -0.000066 -0.000014 2 N -1.358671 -4.712919 -1.350523 0.000176 0.000209 0.000161 3 O -3.642833 -4.482555 -1.756720 -0.000011 -0.000010 -0.000077 4 C 0.034277 -2.546375 -0.707016 0.000665 -0.000083 0.000634 5 C 2.540952 -2.781649 -0.107487 -0.001410 -0.001272 -0.001962 6 C 3.924948 -0.746977 0.808925 0.000000 0.000000 0.000000 7 C 2.715148 1.550099 1.342075 0.000000 0.000000 0.000000 8 O 4.085262 3.434503 2.393201 0.000000 0.000000 0.000000 9 C 0.166824 1.858403 0.783691 0.000000 0.000000 0.000000 10 N -1.170499 4.061872 1.345338 0.000000 0.000000 0.000000 11 O -3.296706 4.306037 0.350405 0.000000 0.000000 0.000000 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 6 xyz: 1(+) wall time: 3979.7 date: Fri Aug 5 02:10:35 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.13404E-06 Largest S eigenvalue : 8.82714E-06 Time after variat. SCF: 3981.9 Time prior to 1st pass: 3981.9 Total DFT energy = -791.767159234572 One electron energy = -2944.424537432925 Coulomb energy = 1322.918191403674 Exchange-Corr. energy = -99.188162932018 Nuclear repulsion energy = 928.927349726697 Numeric. integr. density = 104.000003854813 Total iterative time = 23.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 0.000026 -0.000008 0.000004 2 N -1.358671 -4.712919 -1.350523 -0.000060 0.000144 0.000002 3 O -3.642833 -4.482555 -1.756720 0.000036 -0.000035 -0.000001 4 C 0.034277 -2.546375 -0.707016 -0.000378 -0.000368 -0.000266 5 C 2.540952 -2.781649 -0.097487 -0.001839 -0.001203 -0.000506 6 C 3.934948 -0.746977 0.808925 0.007008 -0.000124 0.001301 7 C 2.715148 1.550099 1.342075 0.000000 0.000000 0.000000 8 O 4.085262 3.434503 2.393201 0.000000 0.000000 0.000000 9 C 0.166824 1.858403 0.783691 0.000000 0.000000 0.000000 10 N -1.170499 4.061872 1.345338 0.000000 0.000000 0.000000 11 O -3.296706 4.306037 0.350405 0.000000 0.000000 0.000000 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 6 xyz: 1(-) wall time: 4040.1 date: Fri Aug 5 02:11:36 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.11227E-06 Largest S eigenvalue : 8.73570E-06 Time after variat. SCF: 4042.2 Time prior to 1st pass: 4042.3 Total DFT energy = -791.767159606339 One electron energy = -2944.885435615902 Coulomb energy = 1323.146682659142 Exchange-Corr. energy = -99.189587388870 Nuclear repulsion energy = 929.161180739291 Numeric. integr. density = 104.000005304075 Total iterative time = 23.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000055 0.000030 -0.000008 2 N -1.358671 -4.712919 -1.350523 0.000082 -0.000103 0.000011 3 O -3.642833 -4.482555 -1.756720 -0.000039 -0.000008 -0.000017 4 C 0.034277 -2.546375 -0.707016 0.000422 0.000331 0.000124 5 C 2.540952 -2.781649 -0.097487 0.001807 0.001166 0.000778 6 C 3.914948 -0.746977 0.808925 -0.006938 0.000096 -0.001383 7 C 2.715148 1.550099 1.342075 0.000000 0.000000 0.000000 8 O 4.085262 3.434503 2.393201 0.000000 0.000000 0.000000 9 C 0.166824 1.858403 0.783691 0.000000 0.000000 0.000000 10 N -1.170499 4.061872 1.345338 0.000000 0.000000 0.000000 11 O -3.296706 4.306037 0.350405 0.000000 0.000000 0.000000 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 6 xyz: 2(+) wall time: 4101.3 date: Fri Aug 5 02:12:37 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12269E-06 Largest S eigenvalue : 8.74342E-06 Time after variat. SCF: 4103.3 Time prior to 1st pass: 4103.3 Total DFT energy = -791.767165154275 One electron energy = -2944.720845265293 Coulomb energy = 1323.065884437636 Exchange-Corr. energy = -99.189032666313 Nuclear repulsion energy = 929.076828339695 Numeric. integr. density = 104.000004661348 Total iterative time = 38.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 0.000018 -0.000139 -0.000014 2 N -1.358671 -4.712919 -1.350523 0.000263 0.000388 0.000121 3 O -3.642833 -4.482555 -1.756720 -0.000157 -0.000027 -0.000046 4 C 0.034277 -2.546375 -0.707016 -0.000568 -0.000135 -0.000231 5 C 2.540952 -2.781649 -0.097487 -0.000658 -0.002571 -0.000547 6 C 3.924948 -0.736977 0.808925 -0.000196 0.006178 0.001617 7 C 2.715148 1.550099 1.342075 0.000000 0.000000 0.000000 8 O 4.085262 3.434503 2.393201 0.000000 0.000000 0.000000 9 C 0.166824 1.858403 0.783691 0.000000 0.000000 0.000000 10 N -1.170499 4.061872 1.345338 0.000000 0.000000 0.000000 11 O -3.296706 4.306037 0.350405 0.000000 0.000000 0.000000 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 6 xyz: 2(-) wall time: 4175.3 date: Fri Aug 5 02:13:51 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12344E-06 Largest S eigenvalue : 8.81287E-06 Time after variat. SCF: 4177.6 Time prior to 1st pass: 4177.6 Total DFT energy = -791.767163611498 One electron energy = -2944.589665863601 Coulomb energy = 1322.999252550842 Exchange-Corr. energy = -99.188735430117 Nuclear repulsion energy = 929.011985131378 Numeric. integr. density = 104.000004527436 Total iterative time = 37.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000046 0.000154 0.000010 2 N -1.358671 -4.712919 -1.350523 -0.000254 -0.000340 -0.000109 3 O -3.642833 -4.482555 -1.756720 0.000164 -0.000015 0.000030 4 C 0.034277 -2.546375 -0.707016 0.000614 0.000098 0.000089 5 C 2.540952 -2.781649 -0.097487 0.000660 0.002556 0.000836 6 C 3.924948 -0.756977 0.808925 0.000068 -0.006154 -0.001729 7 C 2.715148 1.550099 1.342075 0.000000 0.000000 0.000000 8 O 4.085262 3.434503 2.393201 0.000000 0.000000 0.000000 9 C 0.166824 1.858403 0.783691 0.000000 0.000000 0.000000 10 N -1.170499 4.061872 1.345338 0.000000 0.000000 0.000000 11 O -3.296706 4.306037 0.350405 0.000000 0.000000 0.000000 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 6 xyz: 3(+) wall time: 4249.4 date: Fri Aug 5 02:15:05 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.13018E-06 Largest S eigenvalue : 8.70251E-06 Time after variat. SCF: 4251.4 Time prior to 1st pass: 4251.5 Total DFT energy = -791.767186038351 One electron energy = -2944.619720207523 Coulomb energy = 1323.014008872608 Exchange-Corr. energy = -99.189076120056 Nuclear repulsion energy = 929.027601416621 Numeric. integr. density = 104.000003126294 Total iterative time = 22.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 0.000020 -0.000081 -0.000013 2 N -1.358671 -4.712919 -1.350523 0.000062 0.000183 0.000129 3 O -3.642833 -4.482555 -1.756720 -0.000079 -0.000033 -0.000042 4 C 0.034277 -2.546375 -0.707016 -0.000244 -0.000150 -0.000054 5 C 2.540952 -2.781649 -0.097487 -0.000491 -0.000850 -0.000749 6 C 3.924948 -0.746977 0.818925 0.001304 0.001654 0.001709 7 C 2.715148 1.550099 1.342075 0.000000 0.000000 0.000000 8 O 4.085262 3.434503 2.393201 0.000000 0.000000 0.000000 9 C 0.166824 1.858403 0.783691 0.000000 0.000000 0.000000 10 N -1.170499 4.061872 1.345338 0.000000 0.000000 0.000000 11 O -3.296706 4.306037 0.350405 0.000000 0.000000 0.000000 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 6 xyz: 3(-) wall time: 4308.2 date: Fri Aug 5 02:16:04 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.11892E-06 Largest S eigenvalue : 8.86112E-06 Time after variat. SCF: 4310.1 Time prior to 1st pass: 4310.1 Total DFT energy = -791.767184669963 One electron energy = -2944.689087706857 Coulomb energy = 1323.050271983383 Exchange-Corr. energy = -99.188640596588 Nuclear repulsion energy = 929.060271650098 Numeric. integr. density = 104.000006020960 Total iterative time = 22.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000049 0.000101 0.000009 2 N -1.358671 -4.712919 -1.350523 -0.000044 -0.000140 -0.000116 3 O -3.642833 -4.482555 -1.756720 0.000080 -0.000010 0.000025 4 C 0.034277 -2.546375 -0.707016 0.000286 0.000113 -0.000091 5 C 2.540952 -2.781649 -0.097487 0.000459 0.000792 0.001005 6 C 3.924948 -0.746977 0.798925 -0.001342 -0.001669 -0.001821 7 C 2.715148 1.550099 1.342075 0.000000 0.000000 0.000000 8 O 4.085262 3.434503 2.393201 0.000000 0.000000 0.000000 9 C 0.166824 1.858403 0.783691 0.000000 0.000000 0.000000 10 N -1.170499 4.061872 1.345338 0.000000 0.000000 0.000000 11 O -3.296706 4.306037 0.350405 0.000000 0.000000 0.000000 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 7 xyz: 1(+) wall time: 4366.1 date: Fri Aug 5 02:17:02 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.13092E-06 Largest S eigenvalue : 8.78780E-06 Time after variat. SCF: 4368.0 Time prior to 1st pass: 4368.1 Total DFT energy = -791.767160222254 One electron energy = -2944.546247503806 Coulomb energy = 1322.979504926539 Exchange-Corr. energy = -99.188845996549 Nuclear repulsion energy = 928.988428351562 Numeric. integr. density = 104.000004975847 Total iterative time = 38.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000000 -0.000052 -0.000008 2 N -1.358671 -4.712919 -1.350523 0.000154 0.000224 0.000084 3 O -3.642833 -4.482555 -1.756720 -0.000125 -0.000018 -0.000038 4 C 0.034277 -2.546375 -0.707016 -0.000255 -0.000165 -0.000143 5 C 2.540952 -2.781649 -0.097487 0.000446 0.000039 0.000267 6 C 3.924948 -0.746977 0.808925 -0.001676 0.000560 -0.000088 7 C 2.725148 1.550099 1.342075 0.007020 -0.000402 0.001250 8 O 4.085262 3.434503 2.393201 0.000000 0.000000 0.000000 9 C 0.166824 1.858403 0.783691 0.000000 0.000000 0.000000 10 N -1.170499 4.061872 1.345338 0.000000 0.000000 0.000000 11 O -3.296706 4.306037 0.350405 0.000000 0.000000 0.000000 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 7 xyz: 1(-) wall time: 4441.1 date: Fri Aug 5 02:18:17 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.11480E-06 Largest S eigenvalue : 8.77043E-06 Time after variat. SCF: 4443.3 Time prior to 1st pass: 4443.3 Total DFT energy = -791.767159452147 One electron energy = -2944.764020741120 Coulomb energy = 1323.085461134312 Exchange-Corr. energy = -99.188919517965 Nuclear repulsion energy = 929.100319672627 Numeric. integr. density = 104.000004186491 Total iterative time = 38.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000028 0.000071 0.000005 2 N -1.358671 -4.712919 -1.350523 -0.000145 -0.000179 -0.000072 3 O -3.642833 -4.482555 -1.756720 0.000132 -0.000025 0.000022 4 C 0.034277 -2.546375 -0.707016 0.000298 0.000123 -0.000001 5 C 2.540952 -2.781649 -0.097487 -0.000485 -0.000105 -0.000007 6 C 3.924948 -0.746977 0.808925 0.001644 -0.000552 -0.000013 7 C 2.705148 1.550099 1.342075 -0.007118 0.000466 -0.001196 8 O 4.085262 3.434503 2.393201 0.000000 0.000000 0.000000 9 C 0.166824 1.858403 0.783691 0.000000 0.000000 0.000000 10 N -1.170499 4.061872 1.345338 0.000000 0.000000 0.000000 11 O -3.296706 4.306037 0.350405 0.000000 0.000000 0.000000 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 7 xyz: 2(+) wall time: 4519.4 date: Fri Aug 5 02:19:35 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12662E-06 Largest S eigenvalue : 8.81171E-06 Time after variat. SCF: 4521.3 Time prior to 1st pass: 4521.3 Total DFT energy = -791.767164320962 One electron energy = -2944.643088943007 Coulomb energy = 1323.025225354324 Exchange-Corr. energy = -99.188794343784 Nuclear repulsion energy = 929.039493611504 Numeric. integr. density = 104.000004924296 Total iterative time = 38.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000042 0.000102 0.000006 2 N -1.358671 -4.712919 -1.350523 -0.000191 -0.000236 -0.000082 3 O -3.642833 -4.482555 -1.756720 0.000161 -0.000014 0.000025 4 C 0.034277 -2.546375 -0.707016 0.000350 0.000133 0.000028 5 C 2.540952 -2.781649 -0.097487 -0.000327 -0.000581 -0.000125 6 C 3.924948 -0.746977 0.808925 0.001142 -0.002296 -0.000372 7 C 2.715148 1.560099 1.342075 -0.000400 0.006031 0.001558 8 O 4.085262 3.434503 2.393201 0.000000 0.000000 0.000000 9 C 0.166824 1.858403 0.783691 0.000000 0.000000 0.000000 10 N -1.170499 4.061872 1.345338 0.000000 0.000000 0.000000 11 O -3.296706 4.306037 0.350405 0.000000 0.000000 0.000000 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 7 xyz: 2(-) wall time: 4596.4 date: Fri Aug 5 02:20:52 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.11955E-06 Largest S eigenvalue : 8.74803E-06 Time after variat. SCF: 4598.5 Time prior to 1st pass: 4598.6 Total DFT energy = -791.767165731923 One electron energy = -2944.667138757598 Coulomb energy = 1323.039724595691 Exchange-Corr. energy = -99.188964585597 Nuclear repulsion energy = 929.049213015580 Numeric. integr. density = 104.000004243620 Total iterative time = 38.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 0.000015 -0.000086 -0.000010 2 N -1.358671 -4.712919 -1.350523 0.000197 0.000282 0.000093 3 O -3.642833 -4.482555 -1.756720 -0.000155 -0.000030 -0.000041 4 C 0.034277 -2.546375 -0.707016 -0.000309 -0.000174 -0.000173 5 C 2.540952 -2.781649 -0.097487 0.000289 0.000521 0.000388 6 C 3.924948 -0.746977 0.808925 -0.001212 0.002360 0.000288 7 C 2.715148 1.540099 1.342075 0.000472 -0.006028 -0.001482 8 O 4.085262 3.434503 2.393201 0.000000 0.000000 0.000000 9 C 0.166824 1.858403 0.783691 0.000000 0.000000 0.000000 10 N -1.170499 4.061872 1.345338 0.000000 0.000000 0.000000 11 O -3.296706 4.306037 0.350405 0.000000 0.000000 0.000000 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 7 xyz: 3(+) wall time: 4674.6 date: Fri Aug 5 02:22:10 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12193E-06 Largest S eigenvalue : 8.84829E-06 Time after variat. SCF: 4676.8 Time prior to 1st pass: 4676.8 Total DFT energy = -791.767181568397 One electron energy = -2944.614319392108 Coulomb energy = 1323.011853913994 Exchange-Corr. energy = -99.188817833119 Nuclear repulsion energy = 929.024101742836 Numeric. integr. density = 104.000004645958 Total iterative time = 38.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000019 0.000018 -0.000004 2 N -1.358671 -4.712919 -1.350523 -0.000006 0.000001 -0.000007 3 O -3.642833 -4.482555 -1.756720 0.000012 -0.000019 0.000001 4 C 0.034277 -2.546375 -0.707016 0.000054 -0.000004 -0.000077 5 C 2.540952 -2.781649 -0.097487 0.000008 -0.000165 0.000097 6 C 3.924948 -0.746977 0.808925 0.000180 -0.000541 -0.000844 7 C 2.715148 1.550099 1.352075 0.001223 0.001539 0.002626 8 O 4.085262 3.434503 2.393201 0.000000 0.000000 0.000000 9 C 0.166824 1.858403 0.783691 0.000000 0.000000 0.000000 10 N -1.170499 4.061872 1.345338 0.000000 0.000000 0.000000 11 O -3.296706 4.306037 0.350405 0.000000 0.000000 0.000000 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 7 xyz: 3(-) wall time: 4750.6 date: Fri Aug 5 02:23:26 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12688E-06 Largest S eigenvalue : 8.71873E-06 Time after variat. SCF: 4753.2 Time prior to 1st pass: 4753.3 Total DFT energy = -791.767182865331 One electron energy = -2944.694119832366 Coulomb energy = 1323.052177527473 Exchange-Corr. energy = -99.188901168759 Nuclear repulsion energy = 929.063660608322 Numeric. integr. density = 104.000004527025 Total iterative time = 37.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000008 -0.000002 0.000000 2 N -1.358671 -4.712919 -1.350523 0.000013 0.000046 0.000019 3 O -3.642833 -4.482555 -1.756720 -0.000004 -0.000023 -0.000017 4 C 0.034277 -2.546375 -0.707016 -0.000009 -0.000036 -0.000067 5 C 2.540952 -2.781649 -0.097487 -0.000049 0.000101 0.000161 6 C 3.924948 -0.746977 0.808925 -0.000202 0.000532 0.000737 7 C 2.715148 1.550099 1.332075 -0.001229 -0.001497 -0.002554 8 O 4.085262 3.434503 2.393201 0.000000 0.000000 0.000000 9 C 0.166824 1.858403 0.783691 0.000000 0.000000 0.000000 10 N -1.170499 4.061872 1.345338 0.000000 0.000000 0.000000 11 O -3.296706 4.306037 0.350405 0.000000 0.000000 0.000000 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 8 xyz: 1(+) wall time: 4828.7 date: Fri Aug 5 02:24:44 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12497E-06 Largest S eigenvalue : 8.76864E-06 Time after variat. SCF: 4830.7 Time prior to 1st pass: 4830.7 Total DFT energy = -791.767161747504 One electron energy = -2944.411267875194 Coulomb energy = 1322.906249171730 Exchange-Corr. energy = -99.188960971113 Nuclear repulsion energy = 928.926817927074 Numeric. integr. density = 104.000003869659 Total iterative time = 22.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000003 -0.000022 -0.000003 2 N -1.358671 -4.712919 -1.350523 0.000009 0.000053 0.000009 3 O -3.642833 -4.482555 -1.756720 -0.000002 -0.000030 -0.000012 4 C 0.034277 -2.546375 -0.707016 -0.000015 -0.000037 -0.000085 5 C 2.540952 -2.781649 -0.097487 -0.000008 -0.000015 0.000121 6 C 3.924948 -0.746977 0.808925 0.000085 -0.000025 -0.000072 7 C 2.715148 1.550099 1.342075 -0.001560 -0.000854 -0.000568 8 O 4.095262 3.434503 2.393201 0.006377 -0.000760 0.001231 9 C 0.166824 1.858403 0.783691 0.000000 0.000000 0.000000 10 N -1.170499 4.061872 1.345338 0.000000 0.000000 0.000000 11 O -3.296706 4.306037 0.350405 0.000000 0.000000 0.000000 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 8 xyz: 1(-) wall time: 4891.0 date: Fri Aug 5 02:25:47 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12099E-06 Largest S eigenvalue : 8.78767E-06 Time after variat. SCF: 4893.0 Time prior to 1st pass: 4893.0 Total DFT energy = -791.767162445635 One electron energy = -2944.899124624852 Coulomb energy = 1323.158834799202 Exchange-Corr. energy = -99.188803742195 Nuclear repulsion energy = 929.161931122211 Numeric. integr. density = 104.000005354223 Total iterative time = 23.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000026 0.000043 -0.000000 2 N -1.358671 -4.712919 -1.350523 0.000008 -0.000011 0.000003 3 O -3.642833 -4.482555 -1.756720 0.000003 -0.000013 -0.000006 4 C 0.034277 -2.546375 -0.707016 0.000059 -0.000003 -0.000059 5 C 2.540952 -2.781649 -0.097487 -0.000029 -0.000050 0.000139 6 C 3.924948 -0.746977 0.808925 -0.000113 0.000016 -0.000033 7 C 2.715148 1.550099 1.342075 0.001557 0.000907 0.000646 8 O 4.075262 3.434503 2.393201 -0.006239 0.000643 -0.001224 9 C 0.166824 1.858403 0.783691 0.000000 0.000000 0.000000 10 N -1.170499 4.061872 1.345338 0.000000 0.000000 0.000000 11 O -3.296706 4.306037 0.350405 0.000000 0.000000 0.000000 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 8 xyz: 2(+) wall time: 4954.1 date: Fri Aug 5 02:26:50 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12370E-06 Largest S eigenvalue : 8.77455E-06 Time after variat. SCF: 4956.6 Time prior to 1st pass: 4956.6 Total DFT energy = -791.767175502944 One electron energy = -2944.428646869882 Coulomb energy = 1322.920080687483 Exchange-Corr. energy = -99.186811542771 Nuclear repulsion energy = 928.928202222225 Numeric. integr. density = 104.000004537241 Total iterative time = 23.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000017 -0.000032 -0.000009 2 N -1.358671 -4.712919 -1.350523 0.000100 0.000119 0.000047 3 O -3.642833 -4.482555 -1.756720 -0.000062 -0.000033 -0.000026 4 C 0.034277 -2.546375 -0.707016 -0.000021 -0.000055 -0.000103 5 C 2.540952 -2.781649 -0.097487 0.000093 0.000002 0.000143 6 C 3.924948 -0.746977 0.808925 -0.000337 -0.000536 -0.000371 7 C 2.715148 1.550099 1.342075 -0.000446 -0.002161 -0.000711 8 O 4.085262 3.444503 2.393201 -0.000700 0.003646 0.001058 9 C 0.166824 1.858403 0.783691 0.000000 0.000000 0.000000 10 N -1.170499 4.061872 1.345338 0.000000 0.000000 0.000000 11 O -3.296706 4.306037 0.350405 0.000000 0.000000 0.000000 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 8 xyz: 2(-) wall time: 5018.5 date: Fri Aug 5 02:27:54 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12223E-06 Largest S eigenvalue : 8.78187E-06 Time after variat. SCF: 5020.9 Time prior to 1st pass: 5020.9 Total DFT energy = -791.767175126188 One electron energy = -2944.881439621098 Coulomb energy = 1323.144894612469 Exchange-Corr. energy = -99.190953649112 Nuclear repulsion energy = 929.160323531553 Numeric. integr. density = 104.000004636441 Total iterative time = 23.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000012 0.000052 0.000005 2 N -1.358671 -4.712919 -1.350523 -0.000087 -0.000078 -0.000036 3 O -3.642833 -4.482555 -1.756720 0.000066 -0.000010 0.000009 4 C 0.034277 -2.546375 -0.707016 0.000066 0.000017 -0.000040 5 C 2.540952 -2.781649 -0.097487 -0.000132 -0.000068 0.000117 6 C 3.924948 -0.746977 0.808925 0.000312 0.000538 0.000273 7 C 2.715148 1.550099 1.342075 0.000467 0.002235 0.000806 8 O 4.085262 3.424503 2.393201 0.000673 -0.003698 -0.001096 9 C 0.166824 1.858403 0.783691 0.000000 0.000000 0.000000 10 N -1.170499 4.061872 1.345338 0.000000 0.000000 0.000000 11 O -3.296706 4.306037 0.350405 0.000000 0.000000 0.000000 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 8 xyz: 3(+) wall time: 5081.6 date: Fri Aug 5 02:28:57 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12277E-06 Largest S eigenvalue : 8.76554E-06 Time after variat. SCF: 5083.5 Time prior to 1st pass: 5083.6 Total DFT energy = -791.767189880243 One electron energy = -2944.508810607580 Coulomb energy = 1322.959177111046 Exchange-Corr. energy = -99.188294937183 Nuclear repulsion energy = 928.970738553473 Numeric. integr. density = 104.000004607933 Total iterative time = 22.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000017 -0.000015 -0.000004 2 N -1.358671 -4.712919 -1.350523 0.000066 0.000071 0.000016 3 O -3.642833 -4.482555 -1.756720 -0.000040 -0.000033 -0.000019 4 C 0.034277 -2.546375 -0.707016 0.000023 -0.000013 -0.000086 5 C 2.540952 -2.781649 -0.097487 0.000007 -0.000038 0.000211 6 C 3.924948 -0.746977 0.808925 -0.000166 -0.000234 -0.000034 7 C 2.715148 1.550099 1.342075 -0.000449 -0.000910 -0.000912 8 O 4.085262 3.434503 2.403201 0.001238 0.001079 0.001028 9 C 0.166824 1.858403 0.783691 0.000000 0.000000 0.000000 10 N -1.170499 4.061872 1.345338 0.000000 0.000000 0.000000 11 O -3.296706 4.306037 0.350405 0.000000 0.000000 0.000000 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 8 xyz: 3(-) wall time: 5141.7 date: Fri Aug 5 02:29:57 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12323E-06 Largest S eigenvalue : 8.79122E-06 Time after variat. SCF: 5143.7 Time prior to 1st pass: 5143.8 Total DFT energy = -791.767189861359 One electron energy = -2944.800304234632 Coulomb energy = 1323.105371417835 Exchange-Corr. energy = -99.189460689948 Nuclear repulsion energy = 929.117203645385 Numeric. integr. density = 104.000004580229 Total iterative time = 23.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000015 0.000041 0.000001 2 N -1.358671 -4.712919 -1.350523 -0.000042 -0.000035 -0.000003 3 O -3.642833 -4.482555 -1.756720 0.000036 -0.000010 0.000001 4 C 0.034277 -2.546375 -0.707016 0.000021 -0.000026 -0.000058 5 C 2.540952 -2.781649 -0.097487 -0.000046 -0.000029 0.000048 6 C 3.924948 -0.746977 0.808925 0.000139 0.000227 -0.000072 7 C 2.715148 1.550099 1.342075 0.000443 0.000949 0.000974 8 O 4.085262 3.434503 2.383201 -0.001267 -0.001093 -0.001030 9 C 0.166824 1.858403 0.783691 0.000000 0.000000 0.000000 10 N -1.170499 4.061872 1.345338 0.000000 0.000000 0.000000 11 O -3.296706 4.306037 0.350405 0.000000 0.000000 0.000000 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 9 xyz: 1(+) wall time: 5204.1 date: Fri Aug 5 02:31:00 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.10298E-06 Largest S eigenvalue : 8.82176E-06 Time after variat. SCF: 5206.7 Time prior to 1st pass: 5206.7 Total DFT energy = -791.767161457866 One electron energy = -2944.651359720088 Coulomb energy = 1323.031538636360 Exchange-Corr. energy = -99.189166847948 Nuclear repulsion energy = 929.041826473811 Numeric. integr. density = 104.000005259482 Total iterative time = 38.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000018 0.000097 0.000002 2 N -1.358671 -4.712919 -1.350523 -0.000152 -0.000117 -0.000040 3 O -3.642833 -4.482555 -1.756720 0.000111 -0.000029 0.000010 4 C 0.034277 -2.546375 -0.707016 0.000316 0.000114 0.000045 5 C 2.540952 -2.781649 -0.097487 -0.000297 -0.000189 0.000014 6 C 3.924948 -0.746977 0.808925 -0.000235 0.000567 0.000046 7 C 2.715148 1.550099 1.342075 -0.003118 0.000124 -0.000567 8 O 4.085262 3.434503 2.393201 -0.000369 -0.000167 -0.000189 9 C 0.176824 1.858403 0.783691 0.006725 -0.000587 0.001537 10 N -1.170499 4.061872 1.345338 0.000000 0.000000 0.000000 11 O -3.296706 4.306037 0.350405 0.000000 0.000000 0.000000 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 9 xyz: 1(-) wall time: 5282.5 date: Fri Aug 5 02:32:18 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.14222E-06 Largest S eigenvalue : 8.73586E-06 Time after variat. SCF: 5284.4 Time prior to 1st pass: 5284.4 Total DFT energy = -791.767162457791 One electron energy = -2944.658852950234 Coulomb energy = 1323.033403874612 Exchange-Corr. energy = -99.188596580778 Nuclear repulsion energy = 929.046883198608 Numeric. integr. density = 104.000003799051 Total iterative time = 38.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000009 -0.000081 -0.000006 2 N -1.358671 -4.712919 -1.350523 0.000155 0.000162 0.000050 3 O -3.642833 -4.482555 -1.756720 -0.000100 -0.000013 -0.000025 4 C 0.034277 -2.546375 -0.707016 -0.000270 -0.000153 -0.000187 5 C 2.540952 -2.781649 -0.097487 0.000256 0.000122 0.000244 6 C 3.924948 -0.746977 0.808925 0.000207 -0.000570 -0.000149 7 C 2.715148 1.550099 1.342075 0.002987 -0.000083 0.000599 8 O 4.085262 3.434503 2.393201 0.000370 0.000153 0.000189 9 C 0.156824 1.858403 0.783691 -0.006578 0.000584 -0.001577 10 N -1.170499 4.061872 1.345338 0.000000 0.000000 0.000000 11 O -3.296706 4.306037 0.350405 0.000000 0.000000 0.000000 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 9 xyz: 2(+) wall time: 5363.0 date: Fri Aug 5 02:33:39 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12143E-06 Largest S eigenvalue : 8.83092E-06 Time after variat. SCF: 5365.2 Time prior to 1st pass: 5365.2 Total DFT energy = -791.767171023622 One electron energy = -2944.642415800782 Coulomb energy = 1323.025703186265 Exchange-Corr. energy = -99.189489083026 Nuclear repulsion energy = 929.039030673920 Numeric. integr. density = 104.000005553195 Total iterative time = 38.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000015 -0.000021 -0.000006 2 N -1.358671 -4.712919 -1.350523 0.000054 0.000054 0.000025 3 O -3.642833 -4.482555 -1.756720 -0.000034 -0.000027 -0.000017 4 C 0.034277 -2.546375 -0.707016 -0.000200 -0.000226 -0.000148 5 C 2.540952 -2.781649 -0.097487 0.000166 0.000043 0.000184 6 C 3.924948 -0.746977 0.808925 0.000302 -0.000226 -0.000079 7 C 2.715148 1.550099 1.342075 0.000224 -0.000959 -0.000149 8 O 4.085262 3.434503 2.393201 -0.000302 0.000107 -0.000049 9 C 0.166824 1.868403 0.783691 -0.000597 0.004872 0.001517 10 N -1.170499 4.061872 1.345338 0.000000 0.000000 0.000000 11 O -3.296706 4.306037 0.350405 0.000000 0.000000 0.000000 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 9 xyz: 2(-) wall time: 5440.9 date: Fri Aug 5 02:34:56 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12451E-06 Largest S eigenvalue : 8.72761E-06 Time after variat. SCF: 5443.0 Time prior to 1st pass: 5443.0 Total DFT energy = -791.767170955424 One electron energy = -2944.667734959537 Coulomb energy = 1323.039209551242 Exchange-Corr. energy = -99.188265375479 Nuclear repulsion energy = 929.049619828349 Numeric. integr. density = 104.000003574560 Total iterative time = 37.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000012 0.000036 0.000002 2 N -1.358671 -4.712919 -1.350523 -0.000045 -0.000007 -0.000013 3 O -3.642833 -4.482555 -1.756720 0.000040 -0.000014 0.000000 4 C 0.034277 -2.546375 -0.707016 0.000244 0.000189 0.000005 5 C 2.540952 -2.781649 -0.097487 -0.000204 -0.000107 0.000077 6 C 3.924948 -0.746977 0.808925 -0.000329 0.000218 -0.000025 7 C 2.715148 1.550099 1.342075 -0.000237 0.000984 0.000213 8 O 4.085262 3.434503 2.393201 0.000305 -0.000120 0.000050 9 C 0.166824 1.848403 0.783691 0.000579 -0.004820 -0.001580 10 N -1.170499 4.061872 1.345338 0.000000 0.000000 0.000000 11 O -3.296706 4.306037 0.350405 0.000000 0.000000 0.000000 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 9 xyz: 3(+) wall time: 5516.3 date: Fri Aug 5 02:36:12 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.13259E-06 Largest S eigenvalue : 8.87458E-06 Time after variat. SCF: 5518.5 Time prior to 1st pass: 5518.5 Total DFT energy = -791.767181790501 One electron energy = -2944.616848631343 Coulomb energy = 1323.014304823872 Exchange-Corr. energy = -99.189143155911 Nuclear repulsion energy = 929.024505172881 Numeric. integr. density = 104.000005916686 Total iterative time = 23.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000010 0.000022 -0.000005 2 N -1.358671 -4.712919 -1.350523 0.000003 0.000010 0.000033 3 O -3.642833 -4.482555 -1.756720 -0.000015 -0.000009 -0.000005 4 C 0.034277 -2.546375 -0.707016 0.000026 -0.000052 -0.000092 5 C 2.540952 -2.781649 -0.097487 0.000021 -0.000030 0.000141 6 C 3.924948 -0.746977 0.808925 0.000025 -0.000013 0.000075 7 C 2.715148 1.550099 1.342075 -0.000714 -0.000136 -0.000787 8 O 4.085262 3.434503 2.393201 -0.000217 -0.000015 -0.000000 9 C 0.166824 1.858403 0.793691 0.001549 0.001552 0.002645 10 N -1.170499 4.061872 1.345338 0.000000 0.000000 0.000000 11 O -3.296706 4.306037 0.350405 0.000000 0.000000 0.000000 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 9 xyz: 3(-) wall time: 5579.8 date: Fri Aug 5 02:37:15 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.11383E-06 Largest S eigenvalue : 8.69526E-06 Time after variat. SCF: 5582.0 Time prior to 1st pass: 5582.1 Total DFT energy = -791.767180340563 One electron energy = -2944.691907808402 Coulomb energy = 1323.049970859844 Exchange-Corr. energy = -99.188595049099 Nuclear repulsion energy = 929.063351657094 Numeric. integr. density = 104.000003148126 Total iterative time = 22.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000019 -0.000002 0.000001 2 N -1.358671 -4.712919 -1.350523 0.000014 0.000032 -0.000020 3 O -3.642833 -4.482555 -1.756720 0.000015 -0.000034 -0.000013 4 C 0.034277 -2.546375 -0.707016 0.000018 0.000013 -0.000052 5 C 2.540952 -2.781649 -0.097487 -0.000059 -0.000034 0.000119 6 C 3.924948 -0.746977 0.808925 -0.000051 0.000005 -0.000178 7 C 2.715148 1.550099 1.342075 0.000694 0.000165 0.000853 8 O 4.085262 3.434503 2.393201 0.000220 -0.000001 0.000003 9 C 0.166824 1.858403 0.773691 -0.001515 -0.001562 -0.002725 10 N -1.170499 4.061872 1.345338 0.000000 0.000000 0.000000 11 O -3.296706 4.306037 0.350405 0.000000 0.000000 0.000000 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 10 xyz: 1(+) wall time: 5645.3 date: Fri Aug 5 02:38:21 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12616E-06 Largest S eigenvalue : 8.76971E-06 Time after variat. SCF: 5647.5 Time prior to 1st pass: 5647.5 Total DFT energy = -791.767161281331 One electron energy = -2944.701426857524 Coulomb energy = 1323.055752937676 Exchange-Corr. energy = -99.188282304692 Nuclear repulsion energy = 929.066794943209 Numeric. integr. density = 104.000004964125 Total iterative time = 37.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000014 -0.000031 -0.000011 2 N -1.358671 -4.712919 -1.350523 0.000094 0.000101 0.000055 3 O -3.642833 -4.482555 -1.756720 -0.000075 -0.000031 -0.000027 4 C 0.034277 -2.546375 -0.707016 -0.000149 -0.000051 -0.000096 5 C 2.540952 -2.781649 -0.097487 0.000148 0.000041 0.000192 6 C 3.924948 -0.746977 0.808925 -0.000036 -0.000226 -0.000145 7 C 2.715148 1.550099 1.342075 -0.000494 0.000503 0.000084 8 O 4.085262 3.434503 2.393201 0.000074 0.000003 0.000046 9 C 0.166824 1.858403 0.783691 -0.001162 0.000376 0.000029 10 N -1.160499 4.061872 1.345338 0.006719 -0.000283 0.002008 11 O -3.296706 4.306037 0.350405 0.000000 0.000000 0.000000 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 10 xyz: 1(-) wall time: 5723.4 date: Fri Aug 5 02:39:39 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.11967E-06 Largest S eigenvalue : 8.78696E-06 Time after variat. SCF: 5725.8 Time prior to 1st pass: 5725.8 Total DFT energy = -791.767161405080 One electron energy = -2944.608759093034 Coulomb energy = 1323.009154261261 Exchange-Corr. energy = -99.189487854093 Nuclear repulsion energy = 929.021931280786 Numeric. integr. density = 104.000004233482 Total iterative time = 38.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000012 0.000047 0.000007 2 N -1.358671 -4.712919 -1.350523 -0.000089 -0.000054 -0.000044 3 O -3.642833 -4.482555 -1.756720 0.000085 -0.000012 0.000011 4 C 0.034277 -2.546375 -0.707016 0.000195 0.000012 -0.000047 5 C 2.540952 -2.781649 -0.097487 -0.000189 -0.000108 0.000066 6 C 3.924948 -0.746977 0.808925 0.000009 0.000221 0.000041 7 C 2.715148 1.550099 1.342075 0.000472 -0.000472 -0.000022 8 O 4.085262 3.434503 2.393201 -0.000070 -0.000016 -0.000044 9 C 0.166824 1.858403 0.783691 0.001194 -0.000354 -0.000091 10 N -1.180499 4.061872 1.345338 -0.006799 0.000319 -0.002027 11 O -3.296706 4.306037 0.350405 0.000000 0.000000 0.000000 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 10 xyz: 2(+) wall time: 5803.6 date: Fri Aug 5 02:40:59 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12273E-06 Largest S eigenvalue : 8.77554E-06 Time after variat. SCF: 5805.6 Time prior to 1st pass: 5805.7 Total DFT energy = -791.767162864490 One electron energy = -2944.560360210726 Coulomb energy = 1322.987050902226 Exchange-Corr. energy = -99.189885225068 Nuclear repulsion energy = 928.996031669079 Numeric. integr. density = 104.000004448802 Total iterative time = 38.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000031 0.000079 0.000002 2 N -1.358671 -4.712919 -1.350523 -0.000081 -0.000146 -0.000047 3 O -3.642833 -4.482555 -1.756720 0.000094 -0.000002 0.000015 4 C 0.034277 -2.546375 -0.707016 0.000158 0.000020 -0.000091 5 C 2.540952 -2.781649 -0.097487 -0.000255 -0.000140 0.000058 6 C 3.924948 -0.746977 0.808925 -0.000077 0.000315 -0.000004 7 C 2.715148 1.550099 1.342075 0.000635 -0.000122 0.000242 8 O 4.085262 3.434503 2.393201 -0.000156 -0.000133 -0.000077 9 C 0.166824 1.858403 0.783691 0.000135 -0.001638 -0.000406 10 N -1.170499 4.071872 1.345338 -0.000233 0.006468 0.002163 11 O -3.296706 4.306037 0.350405 0.000000 0.000000 0.000000 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 10 xyz: 2(-) wall time: 5881.6 date: Fri Aug 5 02:42:17 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12323E-06 Largest S eigenvalue : 8.78121E-06 Time after variat. SCF: 5883.7 Time prior to 1st pass: 5883.7 Total DFT energy = -791.767162865846 One electron energy = -2944.749484047767 Coulomb energy = 1323.077696354863 Exchange-Corr. energy = -99.187878224087 Nuclear repulsion energy = 929.092503051144 Numeric. integr. density = 104.000004774191 Total iterative time = 38.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 0.000005 -0.000064 -0.000006 2 N -1.358671 -4.712919 -1.350523 0.000085 0.000193 0.000058 3 O -3.642833 -4.482555 -1.756720 -0.000085 -0.000041 -0.000031 4 C 0.034277 -2.546375 -0.707016 -0.000113 -0.000058 -0.000051 5 C 2.540952 -2.781649 -0.097487 0.000216 0.000073 0.000202 6 C 3.924948 -0.746977 0.808925 0.000051 -0.000322 -0.000101 7 C 2.715148 1.550099 1.342075 -0.000658 0.000150 -0.000180 8 O 4.085262 3.434503 2.393201 0.000161 0.000120 0.000079 9 C 0.166824 1.858403 0.783691 -0.000124 0.001696 0.000362 10 N -1.170499 4.051872 1.345338 0.000345 -0.006444 -0.002070 11 O -3.296706 4.306037 0.350405 0.000000 0.000000 0.000000 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 10 xyz: 3(+) wall time: 5960.9 date: Fri Aug 5 02:43:36 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12321E-06 Largest S eigenvalue : 8.75817E-06 Time after variat. SCF: 5963.0 Time prior to 1st pass: 5963.0 Total DFT energy = -791.767170858018 One electron energy = -2944.609444889596 Coulomb energy = 1323.011233901374 Exchange-Corr. energy = -99.189259590677 Nuclear repulsion energy = 929.020299720882 Numeric. integr. density = 104.000004396315 Total iterative time = 68.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000021 0.000021 0.000007 2 N -1.358671 -4.712919 -1.350523 0.000016 -0.000004 -0.000023 3 O -3.642833 -4.482555 -1.756720 0.000005 -0.000014 -0.000005 4 C 0.034277 -2.546375 -0.707016 0.000015 -0.000033 -0.000061 5 C 2.540952 -2.781649 -0.097487 -0.000056 -0.000036 0.000105 6 C 3.924948 -0.746977 0.808925 -0.000056 0.000021 0.000008 7 C 2.715148 1.550099 1.342075 0.000155 0.000162 0.000071 8 O 4.085262 3.434503 2.393201 -0.000049 -0.000072 -0.000076 9 C 0.166824 1.858403 0.783691 -0.000013 -0.000249 -0.000956 10 N -1.170499 4.061872 1.355338 0.002041 0.002143 0.004833 11 O -3.296706 4.306037 0.350405 0.000000 0.000000 0.000000 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 10 xyz: 3(-) wall time: 6072.5 date: Fri Aug 5 02:45:28 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12285E-06 Largest S eigenvalue : 8.79857E-06 Time after variat. SCF: 6074.6 Time prior to 1st pass: 6074.7 Total DFT energy = -791.767171534379 One electron energy = -2944.699317025949 Coulomb energy = 1323.052961933359 Exchange-Corr. energy = -99.188472769685 Nuclear repulsion energy = 929.067656327896 Numeric. integr. density = 104.000004772288 Total iterative time = 38.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000006 -0.000007 -0.000011 2 N -1.358671 -4.712919 -1.350523 -0.000012 0.000051 0.000034 3 O -3.642833 -4.482555 -1.756720 0.000005 -0.000029 -0.000011 4 C 0.034277 -2.546375 -0.707016 0.000030 -0.000007 -0.000082 5 C 2.540952 -2.781649 -0.097487 0.000017 -0.000031 0.000154 6 C 3.924948 -0.746977 0.808925 0.000030 -0.000028 -0.000111 7 C 2.715148 1.550099 1.342075 -0.000174 -0.000134 -0.000008 8 O 4.085262 3.434503 2.393201 0.000054 0.000059 0.000078 9 C 0.166824 1.858403 0.783691 0.000059 0.000253 0.000892 10 N -1.170499 4.061872 1.335338 -0.002003 -0.002065 -0.004765 11 O -3.296706 4.306037 0.350405 0.000000 0.000000 0.000000 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 11 xyz: 1(+) wall time: 6153.9 date: Fri Aug 5 02:46:50 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12266E-06 Largest S eigenvalue : 8.77347E-06 Time after variat. SCF: 6155.8 Time prior to 1st pass: 6155.9 Total DFT energy = -791.767171888395 One electron energy = -2945.036571310808 Coulomb energy = 1323.225595125619 Exchange-Corr. energy = -99.193050174622 Nuclear repulsion energy = 929.236854471416 Numeric. integr. density = 104.000004472731 Total iterative time = 38.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000014 0.000039 0.000003 2 N -1.358671 -4.712919 -1.350523 -0.000079 -0.000055 -0.000032 3 O -3.642833 -4.482555 -1.756720 0.000079 -0.000016 0.000009 4 C 0.034277 -2.546375 -0.707016 0.000138 0.000006 -0.000063 5 C 2.540952 -2.781649 -0.097487 -0.000157 -0.000105 0.000076 6 C 3.924948 -0.746977 0.808925 -0.000056 0.000152 -0.000004 7 C 2.715148 1.550099 1.342075 0.000223 -0.000040 0.000054 8 O 4.085262 3.434503 2.393201 -0.000033 -0.000006 -0.000011 9 C 0.166824 1.858403 0.783691 -0.000700 0.000482 -0.000233 10 N -1.170499 4.061872 1.345338 -0.003704 0.000410 -0.001264 11 O -3.286706 4.306037 0.350405 0.004719 -0.000644 0.001964 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 11 xyz: 1(-) wall time: 6230.2 date: Fri Aug 5 02:48:06 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12328E-06 Largest S eigenvalue : 8.78292E-06 Time after variat. SCF: 6232.2 Time prior to 1st pass: 6232.2 Total DFT energy = -791.767171563955 One electron energy = -2944.274349275915 Coulomb energy = 1322.839653998687 Exchange-Corr. energy = -99.184726418212 Nuclear repulsion energy = 928.852250131484 Numeric. integr. density = 104.000004684394 Total iterative time = 38.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000013 -0.000024 -0.000007 2 N -1.358671 -4.712919 -1.350523 0.000083 0.000102 0.000043 3 O -3.642833 -4.482555 -1.756720 -0.000069 -0.000027 -0.000024 4 C 0.034277 -2.546375 -0.707016 -0.000093 -0.000046 -0.000080 5 C 2.540952 -2.781649 -0.097487 0.000116 0.000039 0.000183 6 C 3.924948 -0.746977 0.808925 0.000030 -0.000158 -0.000100 7 C 2.715148 1.550099 1.342075 -0.000241 0.000068 0.000009 8 O 4.085262 3.434503 2.393201 0.000038 -0.000007 0.000013 9 C 0.166824 1.858403 0.783691 0.000738 -0.000475 0.000166 10 N -1.170499 4.061872 1.345338 0.003601 -0.000367 0.001230 11 O -3.306706 4.306037 0.350405 -0.004641 0.000587 -0.001906 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 11 xyz: 2(+) wall time: 6308.8 date: Fri Aug 5 02:49:24 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12280E-06 Largest S eigenvalue : 8.78423E-06 Time after variat. SCF: 6310.7 Time prior to 1st pass: 6310.7 Total DFT energy = -791.767187789337 One electron energy = -2944.471072816865 Coulomb energy = 1322.939611153872 Exchange-Corr. energy = -99.189069530513 Nuclear repulsion energy = 928.953343404169 Numeric. integr. density = 104.000004514844 Total iterative time = 23.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000011 -0.000023 -0.000004 2 N -1.358671 -4.712919 -1.350523 0.000037 0.000085 0.000020 3 O -3.642833 -4.482555 -1.756720 -0.000021 -0.000034 -0.000017 4 C 0.034277 -2.546375 -0.707016 0.000033 -0.000016 -0.000089 5 C 2.540952 -2.781649 -0.097487 0.000004 -0.000015 0.000142 6 C 3.924948 -0.746977 0.808925 -0.000011 -0.000024 -0.000047 7 C 2.715148 1.550099 1.342075 -0.000066 -0.000052 -0.000031 8 O 4.085262 3.434503 2.393201 0.000021 0.000011 0.000011 9 C 0.166824 1.858403 0.783691 0.000503 -0.000019 0.000068 10 N -1.170499 4.061872 1.345338 0.000719 -0.001326 0.000094 11 O -3.296706 4.316037 0.350405 -0.000701 0.001251 0.000166 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 11 xyz: 2(-) wall time: 6373.7 date: Fri Aug 5 02:50:29 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12314E-06 Largest S eigenvalue : 8.77238E-06 Time after variat. SCF: 6376.2 Time prior to 1st pass: 6376.2 Total DFT energy = -791.767187491131 One electron energy = -2944.838113846976 Coulomb energy = 1323.124895607217 Exchange-Corr. energy = -99.188669124341 Nuclear repulsion energy = 929.134699872969 Numeric. integr. density = 104.000004625199 Total iterative time = 23.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000017 0.000042 0.000001 2 N -1.358671 -4.712919 -1.350523 -0.000024 -0.000042 -0.000009 3 O -3.642833 -4.482555 -1.756720 0.000025 -0.000009 -0.000000 4 C 0.034277 -2.546375 -0.707016 0.000012 -0.000023 -0.000053 5 C 2.540952 -2.781649 -0.097487 -0.000042 -0.000050 0.000118 6 C 3.924948 -0.746977 0.808925 -0.000016 0.000017 -0.000057 7 C 2.715148 1.550099 1.342075 0.000047 0.000080 0.000094 8 O 4.085262 3.434503 2.393201 -0.000016 -0.000024 -0.000010 9 C 0.166824 1.858403 0.783691 -0.000457 0.000018 -0.000132 10 N -1.170499 4.061872 1.345338 -0.000674 0.001354 -0.000043 11 O -3.296706 4.296037 0.350405 0.000626 -0.001284 -0.000197 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 11 xyz: 3(+) wall time: 6437.0 date: Fri Aug 5 02:51:33 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12216E-06 Largest S eigenvalue : 8.77679E-06 Time after variat. SCF: 6439.1 Time prior to 1st pass: 6439.1 Total DFT energy = -791.767187344084 One electron energy = -2944.734863011524 Coulomb energy = 1323.070509142108 Exchange-Corr. energy = -99.190825316386 Nuclear repulsion energy = 929.087991841718 Numeric. integr. density = 104.000003996688 Total iterative time = 23.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000013 0.000003 -0.000002 2 N -1.358671 -4.712919 -1.350523 -0.000001 0.000018 -0.000001 3 O -3.642833 -4.482555 -1.756720 0.000012 -0.000023 -0.000005 4 C 0.034277 -2.546375 -0.707016 0.000071 -0.000010 -0.000069 5 C 2.540952 -2.781649 -0.097487 -0.000075 -0.000059 0.000114 6 C 3.924948 -0.746977 0.808925 -0.000027 0.000064 -0.000045 7 C 2.715148 1.550099 1.342075 0.000026 -0.000070 0.000087 8 O 4.085262 3.434503 2.393201 -0.000007 0.000005 0.000008 9 C 0.166824 1.858403 0.783691 -0.000193 0.000139 0.000142 10 N -1.170499 4.061872 1.345338 -0.001062 -0.000073 -0.001473 11 O -3.296706 4.306037 0.360405 0.001911 0.000186 0.001505 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 11 xyz: 3(-) wall time: 6500.2 date: Fri Aug 5 02:52:36 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12378E-06 Largest S eigenvalue : 8.77974E-06 Time after variat. SCF: 6502.1 Time prior to 1st pass: 6502.1 Total DFT energy = -791.767187087922 One electron energy = -2944.574357319040 Coulomb energy = 1322.994017406111 Exchange-Corr. energy = -99.186924460820 Nuclear repulsion energy = 929.000077285827 Numeric. integr. density = 104.000005193249 Total iterative time = 22.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000017 0.000018 -0.000001 2 N -1.358671 -4.712919 -1.350523 0.000018 0.000024 0.000013 3 O -3.642833 -4.482555 -1.756720 -0.000011 -0.000020 -0.000013 4 C 0.034277 -2.546375 -0.707016 -0.000026 -0.000028 -0.000074 5 C 2.540952 -2.781649 -0.097487 0.000036 -0.000007 0.000146 6 C 3.924948 -0.746977 0.808925 0.000001 -0.000072 -0.000059 7 C 2.715148 1.550099 1.342075 -0.000045 0.000097 -0.000024 8 O 4.085262 3.434503 2.393201 0.000012 -0.000018 -0.000006 9 C 0.166824 1.858403 0.783691 0.000242 -0.000142 -0.000206 10 N -1.170499 4.061872 1.345338 0.001083 0.000105 0.001518 11 O -3.296706 4.306037 0.340405 -0.001957 -0.000218 -0.001533 12 O -0.292579 5.686942 2.763264 0.000000 0.000000 0.000000 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 12 xyz: 1(+) wall time: 6563.0 date: Fri Aug 5 02:53:39 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12298E-06 Largest S eigenvalue : 8.77070E-06 Time after variat. SCF: 6565.0 Time prior to 1st pass: 6565.1 Total DFT energy = -791.767184474977 One electron energy = -2944.604409547401 Coulomb energy = 1323.009257480497 Exchange-Corr. energy = -99.187127775893 Nuclear repulsion energy = 929.015095367820 Numeric. integr. density = 104.000004546671 Total iterative time = 22.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000011 0.000018 0.000001 2 N -1.358671 -4.712919 -1.350523 -0.000033 0.000017 -0.000003 3 O -3.642833 -4.482555 -1.756720 0.000040 -0.000016 0.000000 4 C 0.034277 -2.546375 -0.707016 0.000038 -0.000025 -0.000063 5 C 2.540952 -2.781649 -0.097487 -0.000035 -0.000040 0.000124 6 C 3.924948 -0.746977 0.808925 0.000007 -0.000005 -0.000048 7 C 2.715148 1.550099 1.342075 -0.000090 -0.000033 -0.000008 8 O 4.085262 3.434503 2.393201 -0.000047 0.000083 0.000020 9 C 0.166824 1.858403 0.783691 0.000304 -0.000028 0.000004 10 N -1.170499 4.061872 1.345338 -0.001739 -0.000665 -0.000857 11 O -3.296706 4.306037 0.350405 -0.000377 -0.000583 -0.000681 12 O -0.282579 5.686942 2.763264 0.001966 0.001166 0.001506 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 12 xyz: 1(-) wall time: 6627.3 date: Fri Aug 5 02:54:43 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12295E-06 Largest S eigenvalue : 8.78566E-06 Time after variat. SCF: 6629.6 Time prior to 1st pass: 6629.6 Total DFT energy = -791.767184653540 One electron energy = -2944.705006553581 Coulomb energy = 1323.055366926809 Exchange-Corr. energy = -99.190625541189 Nuclear repulsion energy = 929.073080514421 Numeric. integr. density = 104.000004657151 Total iterative time = 23.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000018 0.000001 -0.000004 2 N -1.358671 -4.712919 -1.350523 0.000045 0.000026 0.000014 3 O -3.642833 -4.482555 -1.756720 -0.000035 -0.000027 -0.000017 4 C 0.034277 -2.546375 -0.707016 0.000008 -0.000013 -0.000080 5 C 2.540952 -2.781649 -0.097487 -0.000006 -0.000026 0.000135 6 C 3.924948 -0.746977 0.808925 -0.000033 -0.000001 -0.000056 7 C 2.715148 1.550099 1.342075 0.000069 0.000060 0.000070 8 O 4.085262 3.434503 2.393201 0.000051 -0.000094 -0.000018 9 C 0.166824 1.858403 0.783691 -0.000257 0.000026 -0.000070 10 N -1.170499 4.061872 1.345338 0.001774 0.000702 0.000910 11 O -3.296706 4.306037 0.350405 0.000312 0.000556 0.000665 12 O -0.302579 5.686942 2.763264 -0.001924 -0.001228 -0.001551 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 12 xyz: 2(+) wall time: 6692.5 date: Fri Aug 5 02:55:48 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12365E-06 Largest S eigenvalue : 8.77399E-06 Time after variat. SCF: 6694.4 Time prior to 1st pass: 6694.4 Total DFT energy = -791.767178339529 One electron energy = -2944.294752105698 Coulomb energy = 1322.848987831954 Exchange-Corr. energy = -99.185491768441 Nuclear repulsion energy = 928.864077702656 Numeric. integr. density = 104.000004834333 Total iterative time = 38.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000006 -0.000032 -0.000003 2 N -1.358671 -4.712919 -1.350523 0.000035 0.000085 0.000019 3 O -3.642833 -4.482555 -1.756720 -0.000023 -0.000032 -0.000014 4 C 0.034277 -2.546375 -0.707016 -0.000050 -0.000041 -0.000080 5 C 2.540952 -2.781649 -0.097487 0.000049 -0.000007 0.000150 6 C 3.924948 -0.746977 0.808925 0.000019 -0.000097 -0.000070 7 C 2.715148 1.550099 1.342075 -0.000256 0.000036 -0.000041 8 O 4.085262 3.434503 2.393201 0.000102 0.000048 0.000043 9 C 0.166824 1.858403 0.783691 0.000092 -0.000589 -0.000444 10 N -1.170499 4.061872 1.345338 -0.000866 -0.003024 -0.001703 11 O -3.296706 4.306037 0.350405 -0.000315 0.000227 -0.000197 12 O -0.292579 5.696942 2.763264 0.001160 0.003377 0.002381 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 12 xyz: 2(-) wall time: 6768.4 date: Fri Aug 5 02:57:04 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12230E-06 Largest S eigenvalue : 8.78237E-06 Time after variat. SCF: 6770.3 Time prior to 1st pass: 6770.3 Total DFT energy = -791.767177583928 One electron energy = -2945.015437992941 Coulomb energy = 1323.215900461358 Exchange-Corr. energy = -99.192262158478 Nuclear repulsion energy = 929.224622106134 Numeric. integr. density = 104.000004350592 Total iterative time = 38.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000021 0.000048 -0.000000 2 N -1.358671 -4.712919 -1.350523 -0.000030 -0.000037 -0.000008 3 O -3.642833 -4.482555 -1.756720 0.000032 -0.000011 -0.000002 4 C 0.034277 -2.546375 -0.707016 0.000095 0.000002 -0.000064 5 C 2.540952 -2.781649 -0.097487 -0.000090 -0.000060 0.000109 6 C 3.924948 -0.746977 0.808925 -0.000046 0.000092 -0.000034 7 C 2.715148 1.550099 1.342075 0.000239 -0.000010 0.000104 8 O 4.085262 3.434503 2.393201 -0.000096 -0.000061 -0.000041 9 C 0.166824 1.858403 0.783691 -0.000046 0.000598 0.000388 10 N -1.170499 4.061872 1.345338 0.000940 0.003113 0.001816 11 O -3.296706 4.306037 0.350405 0.000245 -0.000265 0.000170 12 O -0.292579 5.676942 2.763264 -0.001155 -0.003497 -0.002487 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 12 xyz: 3(+) wall time: 6847.4 date: Fri Aug 5 02:58:23 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12311E-06 Largest S eigenvalue : 8.77000E-06 Time after variat. SCF: 6849.9 Time prior to 1st pass: 6849.9 Total DFT energy = -791.767181496934 One electron energy = -2944.403012556974 Coulomb energy = 1322.907589131921 Exchange-Corr. energy = -99.186438599366 Nuclear repulsion energy = 928.914680527485 Numeric. integr. density = 104.000004838569 Total iterative time = 22.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000010 -0.000006 -0.000005 2 N -1.358671 -4.712919 -1.350523 0.000004 0.000050 0.000024 3 O -3.642833 -4.482555 -1.756720 0.000013 -0.000023 -0.000009 4 C 0.034277 -2.546375 -0.707016 -0.000002 -0.000018 -0.000081 5 C 2.540952 -2.781649 -0.097487 0.000002 -0.000017 0.000141 6 C 3.924948 -0.746977 0.808925 -0.000001 -0.000052 -0.000068 7 C 2.715148 1.550099 1.342075 -0.000179 -0.000002 -0.000034 8 O 4.085262 3.434503 2.393201 0.000062 0.000051 0.000054 9 C 0.166824 1.858403 0.783691 0.000096 -0.000445 -0.000064 10 N -1.170499 4.061872 1.345338 -0.001025 -0.001715 -0.002399 11 O -3.296706 4.306037 0.350405 -0.000514 -0.000321 -0.000196 12 O -0.292579 5.686942 2.773264 0.001537 0.002455 0.002589 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 12 xyz: 3(-) wall time: 6912.1 date: Fri Aug 5 02:59:28 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12284E-06 Largest S eigenvalue : 8.78636E-06 Time after variat. SCF: 6914.2 Time prior to 1st pass: 6914.3 Total DFT energy = -791.767180982006 One electron energy = -2944.906599770206 Coulomb energy = 1323.157080696955 Exchange-Corr. energy = -99.191322677297 Nuclear repulsion energy = 929.173660768542 Numeric. integr. density = 104.000004347797 Total iterative time = 22.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000019 0.000025 0.000002 2 N -1.358671 -4.712919 -1.350523 0.000010 -0.000007 -0.000013 3 O -3.642833 -4.482555 -1.756720 -0.000009 -0.000020 -0.000008 4 C 0.034277 -2.546375 -0.707016 0.000047 -0.000021 -0.000062 5 C 2.540952 -2.781649 -0.097487 -0.000041 -0.000049 0.000119 6 C 3.924948 -0.746977 0.808925 -0.000026 0.000046 -0.000036 7 C 2.715148 1.550099 1.342075 0.000160 0.000028 0.000096 8 O 4.085262 3.434503 2.393201 -0.000057 -0.000064 -0.000052 9 C 0.166824 1.858403 0.783691 -0.000047 0.000450 -0.000000 10 N -1.170499 4.061872 1.345338 0.001092 0.001794 0.002471 11 O -3.296706 4.306037 0.350405 0.000448 0.000292 0.000170 12 O -0.292579 5.686942 2.753264 -0.001528 -0.002567 -0.002645 13 C -1.269395 -0.056085 -0.744821 0.000000 0.000000 0.000000 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 13 xyz: 1(+) wall time: 6977.6 date: Fri Aug 5 03:00:33 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12158E-06 Largest S eigenvalue : 8.69904E-06 Time after variat. SCF: 6979.7 Time prior to 1st pass: 6979.7 Total DFT energy = -791.767164703901 One electron energy = -2944.763829260924 Coulomb energy = 1323.085676285071 Exchange-Corr. energy = -99.189264532284 Nuclear repulsion energy = 929.100252804235 Numeric. integr. density = 104.000003740286 Total iterative time = 23.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000065 -0.000043 -0.000035 2 N -1.358671 -4.712919 -1.350523 0.000307 -0.000088 0.000051 3 O -3.642833 -4.482555 -1.756720 -0.000087 -0.000042 -0.000026 4 C 0.034277 -2.546375 -0.707016 -0.001251 0.000542 -0.000082 5 C 2.540952 -2.781649 -0.097487 -0.000201 0.000244 0.000119 6 C 3.924948 -0.746977 0.808925 -0.000005 0.000003 -0.000030 7 C 2.715148 1.550099 1.342075 -0.000199 -0.000204 -0.000105 8 O 4.085262 3.434503 2.393201 -0.000013 0.000044 -0.000010 9 C 0.166824 1.858403 0.783691 -0.001226 -0.000391 -0.000374 10 N -1.170499 4.061872 1.345338 0.000287 0.000028 0.000119 11 O -3.296706 4.306037 0.350405 -0.000113 0.000030 -0.000026 12 O -0.292579 5.686942 2.763264 -0.000025 0.000050 -0.000014 13 C -1.259395 -0.056085 -0.744821 0.005959 -0.000143 -0.000383 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 13 xyz: 1(-) wall time: 7043.7 date: Fri Aug 5 03:01:39 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12435E-06 Largest S eigenvalue : 8.85719E-06 Time after variat. SCF: 7045.6 Time prior to 1st pass: 7045.7 Total DFT energy = -791.767164588886 One electron energy = -2944.545479090752 Coulomb energy = 1322.978908827176 Exchange-Corr. energy = -99.188496164381 Nuclear repulsion energy = 928.987901839071 Numeric. integr. density = 104.000005548170 Total iterative time = 22.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 0.000036 0.000065 0.000031 2 N -1.358671 -4.712919 -1.350523 -0.000288 0.000126 -0.000039 3 O -3.642833 -4.482555 -1.756720 0.000086 -0.000001 0.000008 4 C 0.034277 -2.546375 -0.707016 0.001293 -0.000567 -0.000062 5 C 2.540952 -2.781649 -0.097487 0.000163 -0.000307 0.000141 6 C 3.924948 -0.746977 0.808925 -0.000022 -0.000011 -0.000073 7 C 2.715148 1.550099 1.342075 0.000181 0.000230 0.000165 8 O 4.085262 3.434503 2.393201 0.000015 -0.000059 0.000010 9 C 0.166824 1.858403 0.783691 0.001269 0.000380 0.000300 10 N -1.170499 4.061872 1.345338 -0.000244 0.000004 -0.000070 11 O -3.296706 4.306037 0.350405 0.000039 -0.000064 -0.000002 12 O -0.292579 5.686942 2.763264 0.000069 -0.000102 -0.000014 13 C -1.279395 -0.056085 -0.744821 -0.006085 0.000288 0.000504 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 13 xyz: 2(+) wall time: 7106.9 date: Fri Aug 5 03:02:43 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12476E-06 Largest S eigenvalue : 8.76450E-06 Time after variat. SCF: 7108.8 Time prior to 1st pass: 7108.9 Total DFT energy = -791.767166290331 One electron energy = -2944.671073265425 Coulomb energy = 1323.040170960609 Exchange-Corr. energy = -99.188695490923 Nuclear repulsion energy = 929.052431505408 Numeric. integr. density = 104.000003987944 Total iterative time = 22.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 0.000008 -0.000050 0.000004 2 N -1.358671 -4.712919 -1.350523 0.000003 -0.000265 -0.000055 3 O -3.642833 -4.482555 -1.756720 0.000021 -0.000045 -0.000016 4 C 0.034277 -2.546375 -0.707016 0.000475 -0.001858 -0.000151 5 C 2.540952 -2.781649 -0.097487 0.000280 0.000117 0.000216 6 C 3.924948 -0.746977 0.808925 -0.000026 -0.000208 -0.000104 7 C 2.715148 1.550099 1.342075 -0.000279 0.000222 0.000071 8 O 4.085262 3.434503 2.393201 0.000048 -0.000031 -0.000014 9 C 0.166824 1.858403 0.783691 -0.000202 -0.001383 -0.000510 10 N -1.170499 4.061872 1.345338 -0.000078 -0.000259 -0.000139 11 O -3.296706 4.306037 0.350405 -0.000052 -0.000069 0.000013 12 O -0.292579 5.686942 2.763264 0.000044 -0.000083 -0.000080 13 C -1.269395 -0.046085 -0.744821 -0.000196 0.005356 0.000323 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 13 xyz: 2(-) wall time: 7171.0 date: Fri Aug 5 03:03:47 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12112E-06 Largest S eigenvalue : 8.79203E-06 Time after variat. SCF: 7173.3 Time prior to 1st pass: 7173.3 Total DFT energy = -791.767167473146 One electron energy = -2944.639098955348 Coulomb energy = 1323.024753832226 Exchange-Corr. energy = -99.189070023718 Nuclear repulsion energy = 929.036247673694 Numeric. integr. density = 104.000005172206 Total iterative time = 22.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000036 0.000069 -0.000007 2 N -1.358671 -4.712919 -1.350523 0.000010 0.000312 0.000067 3 O -3.642833 -4.482555 -1.756720 -0.000018 0.000002 -0.000001 4 C 0.034277 -2.546375 -0.707016 -0.000460 0.001872 0.000007 5 C 2.540952 -2.781649 -0.097487 -0.000321 -0.000184 0.000042 6 C 3.924948 -0.746977 0.808925 0.000000 0.000202 0.000001 7 C 2.715148 1.550099 1.342075 0.000261 -0.000195 -0.000009 8 O 4.085262 3.434503 2.393201 -0.000043 0.000018 0.000016 9 C 0.166824 1.858403 0.783691 0.000230 0.001365 0.000429 10 N -1.170499 4.061872 1.345338 0.000117 0.000278 0.000179 11 O -3.296706 4.306037 0.350405 -0.000023 0.000035 -0.000041 12 O -0.292579 5.686942 2.763264 0.000000 0.000032 0.000051 13 C -1.269395 -0.066085 -0.744821 0.000209 -0.005221 -0.000251 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 13 xyz: 3(+) wall time: 7234.6 date: Fri Aug 5 03:04:50 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.11521E-06 Largest S eigenvalue : 8.68758E-06 Time after variat. SCF: 7236.6 Time prior to 1st pass: 7236.6 Total DFT energy = -791.767173086632 One electron energy = -2944.644959271269 Coulomb energy = 1323.028779362848 Exchange-Corr. energy = -99.189619038096 Nuclear repulsion energy = 929.038625859886 Numeric. integr. density = 104.000004255065 Total iterative time = 22.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000036 -0.000066 0.000040 2 N -1.358671 -4.712919 -1.350523 0.000122 0.000001 -0.000003 3 O -3.642833 -4.482555 -1.756720 -0.000040 -0.000051 -0.000064 4 C 0.034277 -2.546375 -0.707016 -0.000035 -0.000084 -0.000707 5 C 2.540952 -2.781649 -0.097487 -0.000003 0.000036 0.000180 6 C 3.924948 -0.746977 0.808925 0.000002 -0.000034 -0.000096 7 C 2.715148 1.550099 1.342075 -0.000167 0.000040 -0.000019 8 O 4.085262 3.434503 2.393201 0.000048 -0.000005 0.000051 9 C 0.166824 1.858403 0.783691 -0.000285 -0.000428 -0.000885 10 N -1.170499 4.061872 1.345338 0.000157 -0.000255 -0.000070 11 O -3.296706 4.306037 0.350405 -0.000095 0.000017 -0.000090 12 O -0.292579 5.686942 2.763264 -0.000009 0.000016 0.000048 13 C -1.269395 -0.056085 -0.734821 -0.000493 0.000380 0.003962 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 13 xyz: 3(-) wall time: 7299.0 date: Fri Aug 5 03:05:55 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.13034E-06 Largest S eigenvalue : 8.87695E-06 Time after variat. SCF: 7301.4 Time prior to 1st pass: 7301.4 Total DFT energy = -791.767174087427 One electron energy = -2944.664656406418 Coulomb energy = 1323.035865619926 Exchange-Corr. energy = -99.188140626586 Nuclear repulsion energy = 929.049757325651 Numeric. integr. density = 104.000004872522 Total iterative time = 23.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 0.000008 0.000086 -0.000044 2 N -1.358671 -4.712919 -1.350523 -0.000107 0.000042 0.000015 3 O -3.642833 -4.482555 -1.756720 0.000043 0.000009 0.000047 4 C 0.034277 -2.546375 -0.707016 0.000082 0.000038 0.000565 5 C 2.540952 -2.781649 -0.097487 -0.000038 -0.000102 0.000080 6 C 3.924948 -0.746977 0.808925 -0.000027 0.000025 -0.000007 7 C 2.715148 1.550099 1.342075 0.000147 -0.000013 0.000080 8 O 4.085262 3.434503 2.393201 -0.000044 -0.000008 -0.000050 9 C 0.166824 1.858403 0.783691 0.000324 0.000416 0.000815 10 N -1.170499 4.061872 1.345338 -0.000117 0.000280 0.000115 11 O -3.296706 4.306037 0.350405 0.000022 -0.000053 0.000063 12 O -0.292579 5.686942 2.763264 0.000055 -0.000066 -0.000075 13 C -1.269395 -0.056085 -0.754821 0.000435 -0.000178 -0.003972 14 O -1.552905 0.764490 -3.324260 0.000000 0.000000 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 14 xyz: 1(+) wall time: 7363.8 date: Fri Aug 5 03:06:59 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12334E-06 Largest S eigenvalue : 8.77419E-06 Time after variat. SCF: 7366.2 Time prior to 1st pass: 7366.2 Total DFT energy = -791.767180834318 One electron energy = -2944.722036083541 Coulomb energy = 1323.069416678300 Exchange-Corr. energy = -99.188012019048 Nuclear repulsion energy = 929.073450589970 Numeric. integr. density = 104.000005093690 Total iterative time = 22.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 0.000009 0.000006 0.000010 2 N -1.358671 -4.712919 -1.350523 -0.000128 -0.000012 -0.000029 3 O -3.642833 -4.482555 -1.756720 0.000094 -0.000020 0.000017 4 C 0.034277 -2.546375 -0.707016 0.000019 0.000124 -0.000273 5 C 2.540952 -2.781649 -0.097487 -0.000023 -0.000028 0.000125 6 C 3.924948 -0.746977 0.808925 0.000003 0.000002 -0.000057 7 C 2.715148 1.550099 1.342075 0.000017 0.000029 0.000017 8 O 4.085262 3.434503 2.393201 -0.000008 -0.000016 0.000006 9 C 0.166824 1.858403 0.783691 0.000032 0.000002 -0.000281 10 N -1.170499 4.061872 1.345338 -0.000154 0.000071 -0.000028 11 O -3.296706 4.306037 0.350405 0.000082 -0.000036 0.000049 12 O -0.292579 5.686942 2.763264 0.000060 -0.000018 0.000020 13 C -1.269395 -0.056085 -0.744821 -0.000727 0.000242 -0.000072 14 O -1.542905 0.764490 -3.324260 0.002602 -0.002568 -0.000176 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 14 xyz: 1(-) wall time: 7426.6 date: Fri Aug 5 03:08:02 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12261E-06 Largest S eigenvalue : 8.78218E-06 Time after variat. SCF: 7429.1 Time prior to 1st pass: 7429.1 Total DFT energy = -791.767181220720 One electron energy = -2944.587174530887 Coulomb energy = 1322.995160600992 Exchange-Corr. energy = -99.189739214534 Nuclear repulsion energy = 929.014571923709 Numeric. integr. density = 104.000004111484 Total iterative time = 23.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000037 0.000014 -0.000013 2 N -1.358671 -4.712919 -1.350523 0.000141 0.000053 0.000041 3 O -3.642833 -4.482555 -1.756720 -0.000090 -0.000024 -0.000034 4 C 0.034277 -2.546375 -0.707016 0.000026 -0.000162 0.000128 5 C 2.540952 -2.781649 -0.097487 -0.000016 -0.000038 0.000135 6 C 3.924948 -0.746977 0.808925 -0.000028 -0.000008 -0.000047 7 C 2.715148 1.550099 1.342075 -0.000034 -0.000002 0.000047 8 O 4.085262 3.434503 2.393201 0.000013 0.000002 -0.000004 9 C 0.166824 1.858403 0.783691 0.000016 -0.000003 0.000216 10 N -1.170499 4.061872 1.345338 0.000191 -0.000043 0.000072 11 O -3.296706 4.306037 0.350405 -0.000154 0.000002 -0.000075 12 O -0.292579 5.686942 2.763264 -0.000014 -0.000031 -0.000045 13 C -1.269395 -0.056085 -0.744821 0.000679 -0.000086 0.000134 14 O -1.562905 0.764490 -3.324260 -0.002577 0.002642 0.000176 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 14 xyz: 2(+) wall time: 7492.6 date: Fri Aug 5 03:09:08 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12283E-06 Largest S eigenvalue : 8.77957E-06 Time after variat. SCF: 7495.0 Time prior to 1st pass: 7495.0 Total DFT energy = -791.767173300549 One electron energy = -2944.585682071417 Coulomb energy = 1322.994599685986 Exchange-Corr. energy = -99.189562733667 Nuclear repulsion energy = 929.013471818549 Numeric. integr. density = 104.000004594817 Total iterative time = 23.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000009 0.000005 -0.000022 2 N -1.358671 -4.712919 -1.350523 -0.000031 0.000041 0.000022 3 O -3.642833 -4.482555 -1.756720 0.000048 -0.000033 0.000016 4 C 0.034277 -2.546375 -0.707016 0.000181 -0.000218 0.000260 5 C 2.540952 -2.781649 -0.097487 -0.000151 -0.000104 0.000098 6 C 3.924948 -0.746977 0.808925 -0.000002 0.000090 -0.000018 7 C 2.715148 1.550099 1.342075 0.000094 -0.000051 0.000026 8 O 4.085262 3.434503 2.393201 -0.000002 0.000004 0.000005 9 C 0.166824 1.858403 0.783691 -0.000051 0.000144 -0.000183 10 N -1.170499 4.061872 1.345338 0.000200 -0.000038 0.000068 11 O -3.296706 4.306037 0.350405 -0.000140 -0.000004 -0.000126 12 O -0.292579 5.686942 2.763264 -0.000016 -0.000024 -0.000011 13 C -1.269395 -0.056085 -0.744821 0.000028 -0.000711 0.000398 14 O -1.552905 0.774490 -3.324260 -0.002637 0.004087 -0.000160 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 14 xyz: 2(-) wall time: 7556.2 date: Fri Aug 5 03:10:12 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12311E-06 Largest S eigenvalue : 8.77677E-06 Time after variat. SCF: 7559.0 Time prior to 1st pass: 7559.1 Total DFT energy = -791.767173515287 One electron energy = -2944.724209395577 Coulomb energy = 1323.070284425974 Exchange-Corr. energy = -99.188193372351 Nuclear repulsion energy = 929.074944826668 Numeric. integr. density = 104.000004575510 Total iterative time = 22.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000020 0.000015 0.000018 2 N -1.358671 -4.712919 -1.350523 0.000045 0.000001 -0.000010 3 O -3.642833 -4.482555 -1.756720 -0.000046 -0.000010 -0.000033 4 C 0.034277 -2.546375 -0.707016 -0.000136 0.000181 -0.000406 5 C 2.540952 -2.781649 -0.097487 0.000112 0.000038 0.000161 6 C 3.924948 -0.746977 0.808925 -0.000025 -0.000096 -0.000085 7 C 2.715148 1.550099 1.342075 -0.000111 0.000078 0.000037 8 O 4.085262 3.434503 2.393201 0.000008 -0.000017 -0.000003 9 C 0.166824 1.858403 0.783691 0.000098 -0.000144 0.000121 10 N -1.170499 4.061872 1.345338 -0.000160 0.000064 -0.000022 11 O -3.296706 4.306037 0.350405 0.000065 -0.000030 0.000098 12 O -0.292579 5.686942 2.763264 0.000061 -0.000024 -0.000015 13 C -1.269395 -0.056085 -0.744821 -0.000076 0.000868 -0.000342 14 O -1.552905 0.754490 -3.324260 0.002583 -0.004006 0.000170 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 14 xyz: 3(+) wall time: 7623.4 date: Fri Aug 5 03:11:19 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12320E-06 Largest S eigenvalue : 8.78063E-06 Time after variat. SCF: 7625.5 Time prior to 1st pass: 7625.6 Total DFT energy = -791.767179611061 One electron energy = -2945.013314366179 Coulomb energy = 1323.212976234392 Exchange-Corr. energy = -99.190888872430 Nuclear repulsion energy = 929.224047393157 Numeric. integr. density = 104.000004175138 Total iterative time = 23.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000015 0.000057 0.000002 2 N -1.358671 -4.712919 -1.350523 -0.000080 -0.000063 -0.000023 3 O -3.642833 -4.482555 -1.756720 0.000063 -0.000018 0.000020 4 C 0.034277 -2.546375 -0.707016 -0.000031 0.000182 -0.000082 5 C 2.540952 -2.781649 -0.097487 -0.000028 -0.000039 0.000122 6 C 3.924948 -0.746977 0.808925 -0.000037 0.000035 -0.000049 7 C 2.715148 1.550099 1.342075 0.000133 -0.000033 0.000010 8 O 4.085262 3.434503 2.393201 -0.000037 -0.000022 -0.000000 9 C 0.166824 1.858403 0.783691 -0.000188 -0.000095 -0.000469 10 N -1.170499 4.061872 1.345338 -0.000013 0.000132 0.000061 11 O -3.296706 4.306037 0.350405 -0.000023 -0.000035 -0.000031 12 O -0.292579 5.686942 2.763264 0.000011 -0.000088 -0.000034 13 C -1.269395 -0.056085 -0.744821 0.000270 0.000149 -0.001653 14 O -1.552905 0.764490 -3.314260 -0.000138 -0.000189 0.002988 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 14 xyz: 3(-) wall time: 7687.5 date: Fri Aug 5 03:12:23 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12275E-06 Largest S eigenvalue : 8.77576E-06 Time after variat. SCF: 7690.1 Time prior to 1st pass: 7690.1 Total DFT energy = -791.767179647442 One electron energy = -2944.297210350001 Coulomb energy = 1322.852180569297 Exchange-Corr. energy = -99.186880320105 Nuclear repulsion energy = 928.864730453367 Numeric. integr. density = 104.000004966404 Total iterative time = 22.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000015 -0.000036 -0.000006 2 N -1.358671 -4.712919 -1.350523 0.000096 0.000104 0.000035 3 O -3.642833 -4.482555 -1.756720 -0.000061 -0.000025 -0.000037 4 C 0.034277 -2.546375 -0.707016 0.000076 -0.000221 -0.000063 5 C 2.540952 -2.781649 -0.097487 -0.000011 -0.000026 0.000138 6 C 3.924948 -0.746977 0.808925 0.000011 -0.000042 -0.000055 7 C 2.715148 1.550099 1.342075 -0.000150 0.000060 0.000052 8 O 4.085262 3.434503 2.393201 0.000042 0.000009 0.000002 9 C 0.166824 1.858403 0.783691 0.000232 0.000095 0.000399 10 N -1.170499 4.061872 1.345338 0.000054 -0.000105 -0.000015 11 O -3.296706 4.306037 0.350405 -0.000052 0.000001 0.000003 12 O -0.292579 5.686942 2.763264 0.000034 0.000039 0.000008 13 C -1.269395 -0.056085 -0.744821 -0.000322 0.000028 0.001642 14 O -1.552905 0.764490 -3.334260 0.000195 0.000157 -0.002913 15 H 3.402520 -4.626347 -0.286612 0.000000 0.000000 0.000000 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 15 xyz: 1(+) wall time: 7752.5 date: Fri Aug 5 03:13:28 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12325E-06 Largest S eigenvalue : 8.77764E-06 Time after variat. SCF: 7755.1 Time prior to 1st pass: 7755.1 Total DFT energy = -791.767189422587 One electron energy = -2944.616154618359 Coulomb energy = 1323.012472283610 Exchange-Corr. energy = -99.187967792502 Nuclear repulsion energy = 929.024460704664 Numeric. integr. density = 104.000004672412 Total iterative time = 22.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 0.000020 -0.000047 -0.000003 2 N -1.358671 -4.712919 -1.350523 -0.000066 0.000091 0.000013 3 O -3.642833 -4.482555 -1.756720 0.000055 -0.000028 -0.000002 4 C 0.034277 -2.546375 -0.707016 -0.000050 0.000272 -0.000053 5 C 2.540952 -2.781649 -0.097487 -0.001128 0.001060 0.000201 6 C 3.924948 -0.746977 0.808925 0.000103 -0.000147 -0.000073 7 C 2.715148 1.550099 1.342075 -0.000028 0.000005 0.000006 8 O 4.085262 3.434503 2.393201 0.000003 -0.000021 -0.000004 9 C 0.166824 1.858403 0.783691 0.000017 0.000003 -0.000032 10 N -1.170499 4.061872 1.345338 0.000019 0.000014 0.000024 11 O -3.296706 4.306037 0.350405 -0.000031 -0.000019 -0.000013 12 O -0.292579 5.686942 2.763264 0.000022 -0.000027 -0.000015 13 C -1.269395 -0.056085 -0.744821 -0.000066 0.000060 0.000018 14 O -1.552905 0.764490 -3.324260 0.000011 0.000013 -0.000005 15 H 3.412520 -4.626347 -0.286612 0.001107 -0.001210 -0.000077 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 15 xyz: 1(-) wall time: 7815.2 date: Fri Aug 5 03:14:31 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12271E-06 Largest S eigenvalue : 8.77875E-06 Time after variat. SCF: 7817.2 Time prior to 1st pass: 7817.2 Total DFT energy = -791.767189535150 One electron energy = -2944.693735132884 Coulomb energy = 1323.052380235206 Exchange-Corr. energy = -99.189771000635 Nuclear repulsion energy = 929.063936363163 Numeric. integr. density = 104.000004499838 Total iterative time = 23.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000048 0.000064 -0.000001 2 N -1.358671 -4.712919 -1.350523 0.000075 -0.000047 -0.000002 3 O -3.642833 -4.482555 -1.756720 -0.000047 -0.000014 -0.000014 4 C 0.034277 -2.546375 -0.707016 0.000093 -0.000314 -0.000091 5 C 2.540952 -2.781649 -0.097487 0.001083 -0.001137 0.000057 6 C 3.924948 -0.746977 0.808925 -0.000128 0.000144 -0.000030 7 C 2.715148 1.550099 1.342075 0.000010 0.000024 0.000056 8 O 4.085262 3.434503 2.393201 0.000002 0.000007 0.000006 9 C 0.166824 1.858403 0.783691 0.000030 -0.000004 -0.000033 10 N -1.170499 4.061872 1.345338 0.000020 0.000014 0.000022 11 O -3.296706 4.306037 0.350405 -0.000042 -0.000015 -0.000014 12 O -0.292579 5.686942 2.763264 0.000023 -0.000022 -0.000012 13 C -1.269395 -0.056085 -0.744821 0.000020 0.000096 0.000046 14 O -1.552905 0.764490 -3.324260 0.000024 0.000001 -0.000002 15 H 3.392520 -4.626347 -0.286612 -0.001085 0.001241 0.000024 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 15 xyz: 2(+) wall time: 7879.1 date: Fri Aug 5 03:15:35 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12205E-06 Largest S eigenvalue : 8.78279E-06 Time after variat. SCF: 7881.9 Time prior to 1st pass: 7881.9 Total DFT energy = -791.767179003295 One electron energy = -2944.702371848812 Coulomb energy = 1323.057776315147 Exchange-Corr. energy = -99.190826498837 Nuclear repulsion energy = 929.068243029207 Numeric. integr. density = 104.000004562766 Total iterative time = 22.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000061 -0.000016 -0.000017 2 N -1.358671 -4.712919 -1.350523 0.000047 0.000024 0.000029 3 O -3.642833 -4.482555 -1.756720 -0.000016 -0.000027 -0.000016 4 C 0.034277 -2.546375 -0.707016 0.000067 -0.000026 -0.000079 5 C 2.540952 -2.781649 -0.097487 0.001140 -0.002903 -0.000121 6 C 3.924948 -0.746977 0.808925 0.000087 -0.000151 -0.000070 7 C 2.715148 1.550099 1.342075 -0.000027 -0.000023 0.000007 8 O 4.085262 3.434503 2.393201 0.000009 -0.000013 -0.000001 9 C 0.166824 1.858403 0.783691 0.000021 -0.000000 -0.000036 10 N -1.170499 4.061872 1.345338 0.000038 -0.000014 0.000015 11 O -3.296706 4.306037 0.350405 -0.000061 -0.000009 -0.000020 12 O -0.292579 5.686942 2.763264 0.000027 -0.000004 0.000001 13 C -1.269395 -0.056085 -0.744821 -0.000016 0.000081 0.000015 14 O -1.552905 0.764490 -3.324260 0.000019 0.000006 -0.000001 15 H 3.402520 -4.616347 -0.286612 -0.001238 0.003087 0.000284 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 15 xyz: 2(-) wall time: 7941.7 date: Fri Aug 5 03:16:37 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12390E-06 Largest S eigenvalue : 8.77363E-06 Time after variat. SCF: 7943.6 Time prior to 1st pass: 7943.6 Total DFT energy = -791.767179537884 One electron energy = -2944.607714959905 Coulomb energy = 1323.007183490870 Exchange-Corr. energy = -99.186928034104 Nuclear repulsion energy = 929.020279965255 Numeric. integr. density = 104.000004614400 Total iterative time = 23.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 0.000031 0.000037 0.000013 2 N -1.358671 -4.712919 -1.350523 -0.000033 0.000017 -0.000018 3 O -3.642833 -4.482555 -1.756720 0.000019 -0.000016 -0.000001 4 C 0.034277 -2.546375 -0.707016 -0.000024 -0.000011 -0.000065 5 C 2.540952 -2.781649 -0.097487 -0.001134 0.002762 0.000370 6 C 3.924948 -0.746977 0.808925 -0.000113 0.000143 -0.000034 7 C 2.715148 1.550099 1.342075 0.000010 0.000050 0.000055 8 O 4.085262 3.434503 2.393201 -0.000004 -0.000000 0.000002 9 C 0.166824 1.858403 0.783691 0.000025 -0.000000 -0.000029 10 N -1.170499 4.061872 1.345338 0.000003 0.000042 0.000030 11 O -3.296706 4.306037 0.350405 -0.000014 -0.000025 -0.000007 12 O -0.292579 5.686942 2.763264 0.000018 -0.000045 -0.000027 13 C -1.269395 -0.056085 -0.744821 -0.000031 0.000074 0.000048 14 O -1.552905 0.764490 -3.324260 0.000017 0.000007 -0.000006 15 H 3.402520 -4.636347 -0.286612 0.001212 -0.002992 -0.000326 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 15 xyz: 3(+) wall time: 8025.8 date: Fri Aug 5 03:18:01 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12316E-06 Largest S eigenvalue : 8.77273E-06 Time after variat. SCF: 8028.5 Time prior to 1st pass: 8028.5 Total DFT energy = -791.767193797718 One electron energy = -2944.656001616563 Coulomb energy = 1323.033093032076 Exchange-Corr. energy = -99.189075590608 Nuclear repulsion energy = 929.044790377376 Numeric. integr. density = 104.000004771357 Total iterative time = 22.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000003 -0.000027 -0.000006 2 N -1.358671 -4.712919 -1.350523 0.000011 0.000077 -0.000034 3 O -3.642833 -4.482555 -1.756720 0.000002 -0.000027 -0.000006 4 C 0.034277 -2.546375 -0.707016 -0.000037 0.000041 -0.000013 5 C 2.540952 -2.781649 -0.097487 0.000091 -0.000261 -0.000306 6 C 3.924948 -0.746977 0.808925 0.000017 -0.000124 -0.000025 7 C 2.715148 1.550099 1.342075 -0.000047 -0.000008 0.000087 8 O 4.085262 3.434503 2.393201 0.000006 -0.000010 -0.000008 9 C 0.166824 1.858403 0.783691 0.000037 -0.000011 -0.000039 10 N -1.170499 4.061872 1.345338 0.000009 0.000023 0.000015 11 O -3.296706 4.306037 0.350405 -0.000029 -0.000014 -0.000008 12 O -0.292579 5.686942 2.763264 0.000023 -0.000026 -0.000013 13 C -1.269395 -0.056085 -0.744821 -0.000062 0.000066 0.000086 14 O -1.552905 0.764490 -3.324260 0.000027 -0.000001 -0.000002 15 H 3.402520 -4.626347 -0.276612 -0.000040 0.000310 0.000302 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 15 xyz: 3(-) wall time: 8090.7 date: Fri Aug 5 03:19:06 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12287E-06 Largest S eigenvalue : 8.78382E-06 Time after variat. SCF: 8092.9 Time prior to 1st pass: 8092.9 Total DFT energy = -791.767193210820 One electron energy = -2944.653753111950 Coulomb energy = 1323.031713092052 Exchange-Corr. energy = -99.188659755273 Nuclear repulsion energy = 929.043506564350 Numeric. integr. density = 104.000004390251 Total iterative time = 23.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000024 0.000042 0.000003 2 N -1.358671 -4.712919 -1.350523 0.000002 -0.000029 0.000046 3 O -3.642833 -4.482555 -1.756720 0.000000 -0.000017 -0.000011 4 C 0.034277 -2.546375 -0.707016 0.000086 -0.000079 -0.000130 5 C 2.540952 -2.781649 -0.097487 -0.000135 0.000208 0.000570 6 C 3.924948 -0.746977 0.808925 -0.000045 0.000115 -0.000079 7 C 2.715148 1.550099 1.342075 0.000029 0.000034 -0.000025 8 O 4.085262 3.434503 2.393201 -0.000000 -0.000003 0.000009 9 C 0.166824 1.858403 0.783691 0.000010 0.000010 -0.000026 10 N -1.170499 4.061872 1.345338 0.000031 0.000005 0.000031 11 O -3.296706 4.306037 0.350405 -0.000045 -0.000019 -0.000019 12 O -0.292579 5.686942 2.763264 0.000022 -0.000023 -0.000013 13 C -1.269395 -0.056085 -0.744821 0.000017 0.000089 -0.000021 14 O -1.552905 0.764490 -3.324260 0.000009 0.000014 -0.000005 15 H 3.402520 -4.626347 -0.296612 0.000058 -0.000296 -0.000359 16 H 5.920089 -0.946331 1.232462 0.000000 0.000000 0.000000 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 16 xyz: 1(+) wall time: 8155.4 date: Fri Aug 5 03:20:11 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12036E-06 Largest S eigenvalue : 8.77942E-06 Time after variat. SCF: 8157.6 Time prior to 1st pass: 8157.6 Total DFT energy = -791.767177606239 One electron energy = -2944.592652185454 Coulomb energy = 1322.998096415823 Exchange-Corr. energy = -99.186744097960 Nuclear repulsion energy = 929.014122261352 Numeric. integr. density = 104.000004319691 Total iterative time = 22.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000017 0.000029 0.000001 2 N -1.358671 -4.712919 -1.350523 -0.000044 0.000013 -0.000013 3 O -3.642833 -4.482555 -1.756720 0.000054 -0.000019 0.000006 4 C 0.034277 -2.546375 -0.707016 0.000008 -0.000072 -0.000089 5 C 2.540952 -2.781649 -0.097487 -0.000176 -0.000016 0.000096 6 C 3.924948 -0.746977 0.808925 -0.003083 0.000317 -0.000660 7 C 2.715148 1.550099 1.342075 -0.000157 -0.000017 -0.000022 8 O 4.085262 3.434503 2.393201 0.000036 -0.000006 0.000021 9 C 0.166824 1.858403 0.783691 0.000002 0.000047 -0.000016 10 N -1.170499 4.061872 1.345338 -0.000008 0.000027 0.000008 11 O -3.296706 4.306037 0.350405 -0.000015 -0.000023 -0.000004 12 O -0.292579 5.686942 2.763264 0.000026 -0.000033 -0.000016 13 C -1.269395 -0.056085 -0.744821 -0.000018 0.000071 0.000037 14 O -1.552905 0.764490 -3.324260 0.000014 0.000010 -0.000007 15 H 3.402520 -4.626347 -0.286612 0.000019 0.000001 -0.000018 16 H 5.930089 -0.946331 1.232462 0.003355 -0.000322 0.000672 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 16 xyz: 1(-) wall time: 8219.2 date: Fri Aug 5 03:21:15 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12563E-06 Largest S eigenvalue : 8.77694E-06 Time after variat. SCF: 8221.1 Time prior to 1st pass: 8221.2 Total DFT energy = -791.767177286143 One electron energy = -2944.717497822522 Coulomb energy = 1323.066896168529 Exchange-Corr. energy = -99.191014960554 Nuclear repulsion energy = 929.074439328404 Numeric. integr. density = 104.000004854366 Total iterative time = 22.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000012 -0.000009 -0.000004 2 N -1.358671 -4.712919 -1.350523 0.000058 0.000029 0.000024 3 O -3.642833 -4.482555 -1.756720 -0.000051 -0.000024 -0.000023 4 C 0.034277 -2.546375 -0.707016 0.000037 0.000033 -0.000055 5 C 2.540952 -2.781649 -0.097487 0.000136 -0.000051 0.000163 6 C 3.924948 -0.746977 0.808925 0.003156 -0.000336 0.000583 7 C 2.715148 1.550099 1.342075 0.000138 0.000046 0.000085 8 O 4.085262 3.434503 2.393201 -0.000031 -0.000008 -0.000020 9 C 0.166824 1.858403 0.783691 0.000044 -0.000047 -0.000049 10 N -1.170499 4.061872 1.345338 0.000048 0.000001 0.000037 11 O -3.296706 4.306037 0.350405 -0.000060 -0.000010 -0.000023 12 O -0.292579 5.686942 2.763264 0.000020 -0.000016 -0.000010 13 C -1.269395 -0.056085 -0.744821 -0.000027 0.000083 0.000027 14 O -1.552905 0.764490 -3.324260 0.000022 0.000003 -0.000000 15 H 3.402520 -4.626347 -0.286612 -0.000004 0.000023 -0.000035 16 H 5.910089 -0.946331 1.232462 -0.003431 0.000334 -0.000694 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 16 xyz: 2(+) wall time: 8284.0 date: Fri Aug 5 03:22:20 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12298E-06 Largest S eigenvalue : 8.77775E-06 Time after variat. SCF: 8286.1 Time prior to 1st pass: 8286.1 Total DFT energy = -791.767192335267 One electron energy = -2944.666772907721 Coulomb energy = 1323.038433976477 Exchange-Corr. energy = -99.189133744332 Nuclear repulsion energy = 929.050280340310 Numeric. integr. density = 104.000004370279 Total iterative time = 23.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000013 0.000003 -0.000002 2 N -1.358671 -4.712919 -1.350523 0.000010 0.000043 -0.000001 3 O -3.642833 -4.482555 -1.756720 -0.000014 -0.000028 -0.000008 4 C 0.034277 -2.546375 -0.707016 0.000016 -0.000058 -0.000095 5 C 2.540952 -2.781649 -0.097487 -0.000275 0.000032 0.000087 6 C 3.924948 -0.746977 0.808925 0.000291 -0.000561 -0.000099 7 C 2.715148 1.550099 1.342075 0.000256 -0.000011 0.000087 8 O 4.085262 3.434503 2.393201 0.000022 0.000016 0.000028 9 C 0.166824 1.858403 0.783691 0.000027 -0.000040 -0.000059 10 N -1.170499 4.061872 1.345338 0.000034 0.000015 0.000017 11 O -3.296706 4.306037 0.350405 -0.000036 -0.000020 -0.000011 12 O -0.292579 5.686942 2.763264 0.000024 -0.000023 -0.000010 13 C -1.269395 -0.056085 -0.744821 -0.000024 0.000066 0.000032 14 O -1.552905 0.764490 -3.324260 0.000019 0.000011 -0.000001 15 H 3.402520 -4.626347 -0.286612 0.000010 0.000022 -0.000013 16 H 5.920089 -0.936331 1.232462 -0.000312 0.000567 0.000059 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 16 xyz: 2(-) wall time: 8346.9 date: Fri Aug 5 03:23:23 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12299E-06 Largest S eigenvalue : 8.77856E-06 Time after variat. SCF: 8348.9 Time prior to 1st pass: 8348.9 Total DFT energy = -791.767192278429 One electron energy = -2944.643038938826 Coulomb energy = 1323.026385577441 Exchange-Corr. energy = -99.188601674676 Nuclear repulsion energy = 929.038062757632 Numeric. integr. density = 104.000004779612 Total iterative time = 23.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000016 0.000018 -0.000002 2 N -1.358671 -4.712919 -1.350523 0.000004 -0.000002 0.000012 3 O -3.642833 -4.482555 -1.756720 0.000017 -0.000014 -0.000009 4 C 0.034277 -2.546375 -0.707016 0.000028 0.000019 -0.000049 5 C 2.540952 -2.781649 -0.097487 0.000237 -0.000099 0.000173 6 C 3.924948 -0.746977 0.808925 -0.000329 0.000558 -0.000008 7 C 2.715148 1.550099 1.342075 -0.000272 0.000039 -0.000025 8 O 4.085262 3.434503 2.393201 -0.000016 -0.000028 -0.000026 9 C 0.166824 1.858403 0.783691 0.000019 0.000039 -0.000006 10 N -1.170499 4.061872 1.345338 0.000006 0.000012 0.000029 11 O -3.296706 4.306037 0.350405 -0.000038 -0.000013 -0.000016 12 O -0.292579 5.686942 2.763264 0.000021 -0.000026 -0.000017 13 C -1.269395 -0.056085 -0.744821 -0.000021 0.000089 0.000032 14 O -1.552905 0.764490 -3.324260 0.000017 0.000002 -0.000006 15 H 3.402520 -4.626347 -0.286612 0.000005 0.000002 -0.000040 16 H 5.920089 -0.956331 1.232462 0.000343 -0.000572 -0.000052 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 16 xyz: 3(+) wall time: 8411.1 date: Fri Aug 5 03:24:27 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12280E-06 Largest S eigenvalue : 8.77976E-06 Time after variat. SCF: 8413.4 Time prior to 1st pass: 8413.4 Total DFT energy = -791.767193453590 One electron energy = -2944.644004571644 Coulomb energy = 1323.026367765636 Exchange-Corr. energy = -99.188460370356 Nuclear repulsion energy = 929.038903722774 Numeric. integr. density = 104.000004518708 Total iterative time = 22.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000016 0.000018 -0.000003 2 N -1.358671 -4.712919 -1.350523 -0.000013 0.000010 0.000028 3 O -3.642833 -4.482555 -1.756720 0.000010 -0.000021 -0.000019 4 C 0.034277 -2.546375 -0.707016 0.000019 -0.000052 -0.000034 5 C 2.540952 -2.781649 -0.097487 -0.000142 -0.000019 0.000094 6 C 3.924948 -0.746977 0.808925 -0.000651 -0.000034 -0.000390 7 C 2.715148 1.550099 1.342075 0.000043 -0.000002 0.000041 8 O 4.085262 3.434503 2.393201 0.000028 0.000017 -0.000027 9 C 0.166824 1.858403 0.783691 0.000015 -0.000011 -0.000017 10 N -1.170499 4.061872 1.345338 0.000018 0.000008 0.000056 11 O -3.296706 4.306037 0.350405 -0.000034 -0.000015 -0.000022 12 O -0.292579 5.686942 2.763264 0.000022 -0.000028 -0.000020 13 C -1.269395 -0.056085 -0.744821 -0.000015 0.000083 0.000024 14 O -1.552905 0.764490 -3.324260 0.000016 0.000005 -0.000005 15 H 3.402520 -4.626347 -0.286612 0.000022 0.000019 -0.000058 16 H 5.920089 -0.946331 1.242462 0.000699 0.000053 0.000342 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 16 xyz: 3(-) wall time: 8475.0 date: Fri Aug 5 03:25:31 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12336E-06 Largest S eigenvalue : 8.77646E-06 Time after variat. SCF: 8477.4 Time prior to 1st pass: 8477.5 Total DFT energy = -791.767193495473 One electron energy = -2944.665774190839 Coulomb energy = 1323.038449234703 Exchange-Corr. energy = -99.189277135672 Nuclear repulsion energy = 929.049408596335 Numeric. integr. density = 104.000004621507 Total iterative time = 24.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000014 0.000005 -0.000000 2 N -1.358671 -4.712919 -1.350523 0.000033 0.000029 -0.000016 3 O -3.642833 -4.482555 -1.756720 -0.000011 -0.000022 0.000001 4 C 0.034277 -2.546375 -0.707016 0.000025 0.000013 -0.000109 5 C 2.540952 -2.781649 -0.097487 0.000104 -0.000047 0.000165 6 C 3.924948 -0.746977 0.808925 0.000616 0.000028 0.000279 7 C 2.715148 1.550099 1.342075 -0.000061 0.000029 0.000022 8 O 4.085262 3.434503 2.393201 -0.000022 -0.000030 0.000030 9 C 0.166824 1.858403 0.783691 0.000031 0.000011 -0.000048 10 N -1.170499 4.061872 1.345338 0.000025 0.000021 -0.000009 11 O -3.296706 4.306037 0.350405 -0.000042 -0.000018 -0.000006 12 O -0.292579 5.686942 2.763264 0.000023 -0.000023 -0.000008 13 C -1.269395 -0.056085 -0.744821 -0.000031 0.000071 0.000040 14 O -1.552905 0.764490 -3.324260 0.000020 0.000009 -0.000001 15 H 3.402520 -4.626347 -0.286612 -0.000008 0.000005 0.000005 16 H 5.920089 -0.946331 1.222462 -0.000673 -0.000055 -0.000330 17 H 5.776222 2.803952 2.576316 0.000000 0.000000 0.000000 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 17 xyz: 1(+) wall time: 8542.6 date: Fri Aug 5 03:26:38 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12422E-06 Largest S eigenvalue : 8.77950E-06 Time after variat. SCF: 8544.8 Time prior to 1st pass: 8544.8 Total DFT energy = -791.767170023289 One electron energy = -2944.590765144930 Coulomb energy = 1323.003608730777 Exchange-Corr. energy = -99.187080066698 Nuclear repulsion energy = 929.007066457562 Numeric. integr. density = 104.000005276830 Total iterative time = 23.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000020 0.000026 -0.000001 2 N -1.358671 -4.712919 -1.350523 -0.000007 0.000012 0.000003 3 O -3.642833 -4.482555 -1.756720 0.000029 -0.000019 -0.000003 4 C 0.034277 -2.546375 -0.707016 0.000045 -0.000012 -0.000070 5 C 2.540952 -2.781649 -0.097487 -0.000065 -0.000038 0.000123 6 C 3.924948 -0.746977 0.808925 0.000052 0.000048 -0.000013 7 C 2.715148 1.550099 1.342075 -0.000396 0.000042 -0.000048 8 O 4.085262 3.434503 2.393201 -0.004359 0.001381 -0.000540 9 C 0.166824 1.858403 0.783691 0.000038 -0.000040 -0.000058 10 N -1.170499 4.061872 1.345338 -0.000031 -0.000019 -0.000020 11 O -3.296706 4.306037 0.350405 -0.000007 -0.000020 -0.000000 12 O -0.292579 5.686942 2.763264 0.000024 0.000021 0.000019 13 C -1.269395 -0.056085 -0.744821 -0.000026 0.000077 0.000050 14 O -1.552905 0.764490 -3.324260 0.000016 0.000007 -0.000004 15 H 3.402520 -4.626347 -0.286612 0.000007 0.000022 -0.000024 16 H 5.920089 -0.946331 1.232462 0.000007 -0.000009 -0.000004 17 H 5.786222 2.803952 2.576316 0.004691 -0.001443 0.000596 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 17 xyz: 1(-) wall time: 8607.2 date: Fri Aug 5 03:27:43 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12171E-06 Largest S eigenvalue : 8.77692E-06 Time after variat. SCF: 8609.5 Time prior to 1st pass: 8609.5 Total DFT energy = -791.767169427030 One electron energy = -2944.719516593402 Coulomb energy = 1323.061450257835 Exchange-Corr. energy = -99.190685521008 Nuclear repulsion energy = 929.081582429546 Numeric. integr. density = 104.000003948672 Total iterative time = 23.1s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000008 -0.000007 -0.000003 2 N -1.358671 -4.712919 -1.350523 0.000020 0.000031 0.000008 3 O -3.642833 -4.482555 -1.756720 -0.000025 -0.000024 -0.000014 4 C 0.034277 -2.546375 -0.707016 0.000000 -0.000027 -0.000074 5 C 2.540952 -2.781649 -0.097487 0.000026 -0.000029 0.000137 6 C 3.924948 -0.746977 0.808925 -0.000079 -0.000055 -0.000091 7 C 2.715148 1.550099 1.342075 0.000383 -0.000014 0.000112 8 O 4.085262 3.434503 2.393201 0.004515 -0.001466 0.000564 9 C 0.166824 1.858403 0.783691 0.000008 0.000040 -0.000006 10 N -1.170499 4.061872 1.345338 0.000069 0.000047 0.000065 11 O -3.296706 4.306037 0.350405 -0.000067 -0.000014 -0.000027 12 O -0.292579 5.686942 2.763264 0.000020 -0.000068 -0.000045 13 C -1.269395 -0.056085 -0.744821 -0.000020 0.000077 0.000014 14 O -1.552905 0.764490 -3.324260 0.000019 0.000006 -0.000003 15 H 3.402520 -4.626347 -0.286612 0.000007 0.000002 -0.000029 16 H 5.920089 -0.946331 1.232462 0.000013 0.000008 0.000009 17 H 5.766222 2.803952 2.576316 -0.004853 0.001522 -0.000627 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 17 xyz: 2(+) wall time: 8671.2 date: Fri Aug 5 03:28:47 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12306E-06 Largest S eigenvalue : 8.78103E-06 Time after variat. SCF: 8673.4 Time prior to 1st pass: 8673.4 Total DFT energy = -791.767189826948 One electron energy = -2944.658097056972 Coulomb energy = 1323.034925195573 Exchange-Corr. energy = -99.189390871587 Nuclear repulsion energy = 929.045372906037 Numeric. integr. density = 104.000004703946 Total iterative time = 23.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000014 0.000022 0.000000 2 N -1.358671 -4.712919 -1.350523 -0.000019 -0.000001 -0.000004 3 O -3.642833 -4.482555 -1.756720 0.000028 -0.000017 -0.000002 4 C 0.034277 -2.546375 -0.707016 0.000020 -0.000022 -0.000070 5 C 2.540952 -2.781649 -0.097487 -0.000026 -0.000055 0.000127 6 C 3.924948 -0.746977 0.808925 -0.000052 -0.000006 -0.000058 7 C 2.715148 1.550099 1.342075 -0.000402 0.000114 -0.000024 8 O 4.085262 3.434503 2.393201 0.001903 -0.001044 0.000119 9 C 0.166824 1.858403 0.783691 0.000004 -0.000043 -0.000063 10 N -1.170499 4.061872 1.345338 0.000006 0.000034 0.000024 11 O -3.296706 4.306037 0.350405 -0.000025 -0.000023 -0.000006 12 O -0.292579 5.686942 2.763264 0.000042 -0.000039 -0.000022 13 C -1.269395 -0.056085 -0.744821 -0.000034 0.000090 0.000023 14 O -1.552905 0.764490 -3.324260 0.000016 0.000004 -0.000006 15 H 3.402520 -4.626347 -0.286612 0.000010 0.000007 -0.000027 16 H 5.920089 -0.946331 1.232462 0.000048 -0.000009 0.000003 17 H 5.776222 2.813952 2.576316 -0.001492 0.001023 -0.000015 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 17 xyz: 2(-) wall time: 8734.8 date: Fri Aug 5 03:29:50 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12289E-06 Largest S eigenvalue : 8.77540E-06 Time after variat. SCF: 8737.2 Time prior to 1st pass: 8737.2 Total DFT energy = -791.767189863466 One electron energy = -2944.651759640402 Coulomb energy = 1323.029983470038 Exchange-Corr. energy = -99.188356750615 Nuclear repulsion energy = 929.042943057513 Numeric. integr. density = 104.000004474498 Total iterative time = 22.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000016 0.000000 -0.000004 2 N -1.358671 -4.712919 -1.350523 0.000035 0.000041 0.000016 3 O -3.642833 -4.482555 -1.756720 -0.000026 -0.000026 -0.000015 4 C 0.034277 -2.546375 -0.707016 0.000025 -0.000018 -0.000074 5 C 2.540952 -2.781649 -0.097487 -0.000014 -0.000012 0.000132 6 C 3.924948 -0.746977 0.808925 0.000027 -0.000001 -0.000045 7 C 2.715148 1.550099 1.342075 0.000386 -0.000086 0.000088 8 O 4.085262 3.434503 2.393201 -0.001889 0.001046 -0.000118 9 C 0.166824 1.858403 0.783691 0.000041 0.000042 -0.000003 10 N -1.170499 4.061872 1.345338 0.000034 -0.000005 0.000022 11 O -3.296706 4.306037 0.350405 -0.000050 -0.000010 -0.000021 12 O -0.292579 5.686942 2.763264 0.000003 -0.000010 -0.000004 13 C -1.269395 -0.056085 -0.744821 -0.000011 0.000064 0.000041 14 O -1.552905 0.764490 -3.324260 0.000020 0.000009 -0.000001 15 H 3.402520 -4.626347 -0.286612 0.000005 0.000017 -0.000026 16 H 5.920089 -0.946331 1.232462 -0.000028 0.000007 0.000002 17 H 5.776222 2.793952 2.576316 0.001474 -0.001030 0.000009 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 17 xyz: 3(+) wall time: 8798.5 date: Fri Aug 5 03:30:54 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12247E-06 Largest S eigenvalue : 8.77840E-06 Time after variat. SCF: 8800.4 Time prior to 1st pass: 8800.4 Total DFT energy = -791.767194071408 One electron energy = -2944.640252419749 Coulomb energy = 1323.026501967481 Exchange-Corr. energy = -99.188698155246 Nuclear repulsion energy = 929.035254536106 Numeric. integr. density = 104.000004464353 Total iterative time = 23.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000016 0.000021 -0.000001 2 N -1.358671 -4.712919 -1.350523 -0.000008 0.000008 0.000004 3 O -3.642833 -4.482555 -1.756720 0.000020 -0.000020 -0.000005 4 C 0.034277 -2.546375 -0.707016 0.000028 -0.000018 -0.000068 5 C 2.540952 -2.781649 -0.097487 -0.000032 -0.000038 0.000113 6 C 3.924948 -0.746977 0.808925 -0.000005 0.000018 -0.000068 7 C 2.715148 1.550099 1.342075 -0.000254 0.000059 -0.000033 8 O 4.085262 3.434503 2.393201 -0.000377 0.000001 -0.000158 9 C 0.166824 1.858403 0.783691 0.000003 -0.000030 -0.000017 10 N -1.170499 4.061872 1.345338 0.000004 -0.000002 0.000004 11 O -3.296706 4.306037 0.350405 -0.000026 -0.000016 -0.000015 12 O -0.292579 5.686942 2.763264 0.000041 -0.000022 -0.000001 13 C -1.269395 -0.056085 -0.744821 -0.000034 0.000072 0.000046 14 O -1.552905 0.764490 -3.324260 0.000021 0.000009 0.000000 15 H 3.402520 -4.626347 -0.286612 0.000008 0.000014 -0.000024 16 H 5.920089 -0.946331 1.232462 0.000019 -0.000010 0.000015 17 H 5.776222 2.803952 2.586316 0.000619 -0.000010 0.000213 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 17 xyz: 3(-) wall time: 8862.3 date: Fri Aug 5 03:31:58 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12351E-06 Largest S eigenvalue : 8.77820E-06 Time after variat. SCF: 8864.3 Time prior to 1st pass: 8864.3 Total DFT energy = -791.767193986871 One electron energy = -2944.669528508743 Coulomb energy = 1323.038386805719 Exchange-Corr. energy = -99.189049905605 Nuclear repulsion energy = 929.052997621759 Numeric. integr. density = 104.000004720547 Total iterative time = 22.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000013 -0.000000 -0.000002 2 N -1.358671 -4.712919 -1.350523 0.000023 0.000033 0.000008 3 O -3.642833 -4.482555 -1.756720 -0.000018 -0.000023 -0.000012 4 C 0.034277 -2.546375 -0.707016 0.000017 -0.000021 -0.000075 5 C 2.540952 -2.781649 -0.097487 -0.000007 -0.000030 0.000147 6 C 3.924948 -0.746977 0.808925 -0.000021 -0.000024 -0.000036 7 C 2.715148 1.550099 1.342075 0.000239 -0.000031 0.000094 8 O 4.085262 3.434503 2.393201 0.000358 -0.000006 0.000154 9 C 0.166824 1.858403 0.783691 0.000043 0.000030 -0.000047 10 N -1.170499 4.061872 1.345338 0.000035 0.000028 0.000040 11 O -3.296706 4.306037 0.350405 -0.000048 -0.000017 -0.000013 12 O -0.292579 5.686942 2.763264 0.000004 -0.000025 -0.000025 13 C -1.269395 -0.056085 -0.744821 -0.000011 0.000082 0.000019 14 O -1.552905 0.764490 -3.324260 0.000015 0.000005 -0.000007 15 H 3.402520 -4.626347 -0.286612 0.000007 0.000011 -0.000028 16 H 5.920089 -0.946331 1.232462 0.000001 0.000009 -0.000010 17 H 5.776222 2.803952 2.566316 -0.000605 0.000009 -0.000211 18 H -3.163777 -0.260443 0.048185 0.000000 0.000000 0.000000 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 18 xyz: 1(+) wall time: 8926.9 date: Fri Aug 5 03:33:03 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12359E-06 Largest S eigenvalue : 8.77963E-06 Time after variat. SCF: 8929.0 Time prior to 1st pass: 8929.0 Total DFT energy = -791.767179840612 One electron energy = -2944.707064703848 Coulomb energy = 1323.056931354255 Exchange-Corr. energy = -99.190788138245 Nuclear repulsion energy = 929.073741647226 Numeric. integr. density = 104.000004350809 Total iterative time = 22.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000008 -0.000006 0.000002 2 N -1.358671 -4.712919 -1.350523 -0.000031 0.000059 -0.000008 3 O -3.642833 -4.482555 -1.756720 0.000036 -0.000058 -0.000017 4 C 0.034277 -2.546375 -0.707016 -0.000123 0.000032 -0.000053 5 C 2.540952 -2.781649 -0.097487 -0.000045 -0.000010 0.000142 6 C 3.924948 -0.746977 0.808925 -0.000018 0.000002 -0.000050 7 C 2.715148 1.550099 1.342075 -0.000039 -0.000031 0.000025 8 O 4.085262 3.434503 2.393201 0.000006 0.000005 0.000006 9 C 0.166824 1.858403 0.783691 -0.000140 -0.000047 -0.000047 10 N -1.170499 4.061872 1.345338 -0.000022 -0.000018 -0.000036 11 O -3.296706 4.306037 0.350405 -0.000003 0.000016 0.000005 12 O -0.292579 5.686942 2.763264 0.000035 0.000004 0.000016 13 C -1.269395 -0.056085 -0.744821 -0.002730 -0.000170 0.001003 14 O -1.552905 0.764490 -3.324260 0.000074 0.000005 -0.000007 15 H 3.402520 -4.626347 -0.286612 0.000006 0.000011 -0.000028 16 H 5.920089 -0.946331 1.232462 0.000011 -0.000001 0.000003 17 H 5.776222 2.803952 2.576316 0.000000 0.000007 -0.000002 18 H -3.153777 -0.260443 0.048185 0.003001 0.000206 -0.000951 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 18 xyz: 1(-) wall time: 8989.4 date: Fri Aug 5 03:34:05 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12237E-06 Largest S eigenvalue : 8.77675E-06 Time after variat. SCF: 8991.5 Time prior to 1st pass: 8991.5 Total DFT energy = -791.767180119602 One electron energy = -2944.602986008038 Coulomb energy = 1323.008006811007 Exchange-Corr. energy = -99.186967917239 Nuclear repulsion energy = 929.014766994668 Numeric. integr. density = 104.000004847646 Total iterative time = 22.7s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000021 0.000027 -0.000006 2 N -1.358671 -4.712919 -1.350523 0.000049 -0.000017 0.000021 3 O -3.642833 -4.482555 -1.756720 -0.000035 0.000016 -0.000000 4 C 0.034277 -2.546375 -0.707016 0.000168 -0.000068 -0.000090 5 C 2.540952 -2.781649 -0.097487 0.000004 -0.000057 0.000117 6 C 3.924948 -0.746977 0.808925 -0.000009 -0.000008 -0.000053 7 C 2.715148 1.550099 1.342075 0.000021 0.000058 0.000037 8 O 4.085262 3.434503 2.393201 -0.000000 -0.000018 -0.000004 9 C 0.166824 1.858403 0.783691 0.000186 0.000046 -0.000019 10 N -1.170499 4.061872 1.345338 0.000065 0.000046 0.000083 11 O -3.296706 4.306037 0.350405 -0.000072 -0.000050 -0.000033 12 O -0.292579 5.686942 2.763264 0.000010 -0.000052 -0.000042 13 C -1.269395 -0.056085 -0.744821 0.002604 0.000313 -0.000897 14 O -1.552905 0.764490 -3.324260 -0.000036 0.000008 -0.000001 15 H 3.402520 -4.626347 -0.286612 0.000010 0.000012 -0.000025 16 H 5.920089 -0.946331 1.232462 0.000008 -0.000001 0.000001 17 H 5.776222 2.803952 2.576316 -0.000007 0.000002 -0.000004 18 H -3.173777 -0.260443 0.048185 -0.002913 -0.000252 0.000924 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 18 xyz: 2(+) wall time: 9052.4 date: Fri Aug 5 03:35:08 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12317E-06 Largest S eigenvalue : 8.77686E-06 Time after variat. SCF: 9054.3 Time prior to 1st pass: 9054.4 Total DFT energy = -791.767192457106 One electron energy = -2944.661522721268 Coulomb energy = 1323.035813031821 Exchange-Corr. energy = -99.189177690546 Nuclear repulsion energy = 929.047694922887 Numeric. integr. density = 104.000003969318 Total iterative time = 22.6s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000025 0.000016 0.000004 2 N -1.358671 -4.712919 -1.350523 0.000069 0.000033 0.000019 3 O -3.642833 -4.482555 -1.756720 -0.000043 -0.000026 -0.000018 4 C 0.034277 -2.546375 -0.707016 0.000301 -0.000012 -0.000167 5 C 2.540952 -2.781649 -0.097487 -0.000012 -0.000079 0.000113 6 C 3.924948 -0.746977 0.808925 -0.000016 -0.000004 -0.000054 7 C 2.715148 1.550099 1.342075 -0.000009 -0.000021 0.000022 8 O 4.085262 3.434503 2.393201 -0.000009 -0.000004 -0.000006 9 C 0.166824 1.858403 0.783691 -0.000183 -0.000020 0.000007 10 N -1.170499 4.061872 1.345338 -0.000034 0.000024 0.000018 11 O -3.296706 4.306037 0.350405 -0.000004 -0.000029 -0.000006 12 O -0.292579 5.686942 2.763264 0.000031 -0.000017 -0.000015 13 C -1.269395 -0.056085 -0.744821 -0.000221 -0.000423 0.000085 14 O -1.552905 0.764490 -3.324260 -0.000054 -0.000004 0.000123 15 H 3.402520 -4.626347 -0.286612 0.000016 0.000013 -0.000015 16 H 5.920089 -0.946331 1.232462 0.000007 0.000000 0.000003 17 H 5.776222 2.803952 2.576316 -0.000006 0.000003 -0.000005 18 H -3.163777 -0.250443 0.048185 0.000222 0.000544 -0.000111 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 18 xyz: 2(-) wall time: 9114.1 date: Fri Aug 5 03:36:10 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12279E-06 Largest S eigenvalue : 8.77953E-06 Time after variat. SCF: 9116.5 Time prior to 1st pass: 9116.5 Total DFT energy = -791.767191885242 One electron energy = -2944.648373115047 Coulomb energy = 1323.029062997807 Exchange-Corr. energy = -99.188557655715 Nuclear repulsion energy = 929.040675887712 Numeric. integr. density = 104.000005173223 Total iterative time = 22.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000003 0.000001 -0.000007 2 N -1.358671 -4.712919 -1.350523 -0.000062 0.000011 -0.000009 3 O -3.642833 -4.482555 -1.756720 0.000051 -0.000017 0.000002 4 C 0.034277 -2.546375 -0.707016 -0.000256 -0.000027 0.000024 5 C 2.540952 -2.781649 -0.097487 -0.000028 0.000012 0.000146 6 C 3.924948 -0.746977 0.808925 -0.000010 -0.000002 -0.000049 7 C 2.715148 1.550099 1.342075 -0.000009 0.000048 0.000040 8 O 4.085262 3.434503 2.393201 0.000014 -0.000009 0.000007 9 C 0.166824 1.858403 0.783691 0.000230 0.000021 -0.000072 10 N -1.170499 4.061872 1.345338 0.000071 0.000003 0.000026 11 O -3.296706 4.306037 0.350405 -0.000069 -0.000004 -0.000021 12 O -0.292579 5.686942 2.763264 0.000015 -0.000031 -0.000010 13 C -1.269395 -0.056085 -0.744821 0.000185 0.000579 -0.000025 14 O -1.552905 0.764490 -3.324260 0.000088 0.000018 -0.000129 15 H 3.402520 -4.626347 -0.286612 0.000001 0.000009 -0.000038 16 H 5.920089 -0.946331 1.232462 0.000012 -0.000002 0.000002 17 H 5.776222 2.803952 2.576316 -0.000001 0.000006 -0.000001 18 H -3.163777 -0.270443 0.048185 -0.000222 -0.000602 0.000129 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 18 xyz: 3(+) wall time: 9178.9 date: Fri Aug 5 03:37:15 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12072E-06 Largest S eigenvalue : 8.77888E-06 Time after variat. SCF: 9181.4 Time prior to 1st pass: 9181.5 Total DFT energy = -791.767189877768 One electron energy = -2944.635546743551 Coulomb energy = 1323.022897256532 Exchange-Corr. energy = -99.187957260509 Nuclear repulsion energy = 929.033416869761 Numeric. integr. density = 104.000004563751 Total iterative time = 23.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000028 0.000034 -0.000001 2 N -1.358671 -4.712919 -1.350523 0.000039 -0.000010 0.000001 3 O -3.642833 -4.482555 -1.756720 -0.000023 -0.000022 -0.000013 4 C 0.034277 -2.546375 -0.707016 0.000011 -0.000009 -0.000043 5 C 2.540952 -2.781649 -0.097487 -0.000002 -0.000036 0.000137 6 C 3.924948 -0.746977 0.808925 -0.000018 -0.000008 -0.000055 7 C 2.715148 1.550099 1.342075 0.000005 -0.000010 0.000041 8 O 4.085262 3.434503 2.393201 -0.000008 -0.000007 -0.000007 9 C 0.166824 1.858403 0.783691 -0.000138 -0.000057 0.000025 10 N -1.170499 4.061872 1.345338 -0.000030 0.000057 0.000026 11 O -3.296706 4.306037 0.350405 -0.000012 -0.000019 -0.000000 12 O -0.292579 5.686942 2.763264 0.000022 -0.000040 -0.000030 13 C -1.269395 -0.056085 -0.744821 0.000828 0.000144 -0.000712 14 O -1.552905 0.764490 -3.324260 0.000277 0.000143 -0.000379 15 H 3.402520 -4.626347 -0.286612 0.000006 0.000016 -0.000027 16 H 5.920089 -0.946331 1.232462 0.000007 -0.000001 0.000004 17 H 5.776222 2.803952 2.576316 -0.000007 0.000003 -0.000006 18 H -3.163777 -0.260443 0.058185 -0.000924 -0.000150 0.001043 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 18 xyz: 3(-) wall time: 9247.1 date: Fri Aug 5 03:38:23 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12524E-06 Largest S eigenvalue : 8.77748E-06 Time after variat. SCF: 9249.1 Time prior to 1st pass: 9249.2 Total DFT energy = -791.767189927140 One electron energy = -2944.674261460579 Coulomb energy = 1323.041931944516 Exchange-Corr. energy = -99.189781093293 Nuclear repulsion energy = 929.054920682216 Numeric. integr. density = 104.000004595688 Total iterative time = 24.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000002 -0.000012 -0.000003 2 N -1.358671 -4.712919 -1.350523 -0.000020 0.000050 0.000011 3 O -3.642833 -4.482555 -1.756720 0.000023 -0.000021 -0.000004 4 C 0.034277 -2.546375 -0.707016 0.000034 -0.000029 -0.000100 5 C 2.540952 -2.781649 -0.097487 -0.000037 -0.000031 0.000122 6 C 3.924948 -0.746977 0.808925 -0.000009 0.000001 -0.000049 7 C 2.715148 1.550099 1.342075 -0.000022 0.000037 0.000022 8 O 4.085262 3.434503 2.393201 0.000014 -0.000006 0.000009 9 C 0.166824 1.858403 0.783691 0.000185 0.000055 -0.000090 10 N -1.170499 4.061872 1.345338 0.000073 -0.000028 0.000022 11 O -3.296706 4.306037 0.350405 -0.000064 -0.000014 -0.000028 12 O -0.292579 5.686942 2.763264 0.000022 -0.000010 0.000002 13 C -1.269395 -0.056085 -0.744821 -0.000882 0.000010 0.000770 14 O -1.552905 0.764490 -3.324260 -0.000244 -0.000131 0.000376 15 H 3.402520 -4.626347 -0.286612 0.000008 0.000009 -0.000026 16 H 5.920089 -0.946331 1.232462 0.000012 -0.000001 0.000001 17 H 5.776222 2.803952 2.576316 -0.000001 0.000005 0.000000 18 H -3.163777 -0.260443 0.038185 0.000944 0.000096 -0.001025 19 H -2.665126 2.199133 -3.202388 0.000000 0.000000 0.000000 atom: 19 xyz: 1(+) wall time: 9310.9 date: Fri Aug 5 03:39:27 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12316E-06 Largest S eigenvalue : 8.78554E-06 Time after variat. SCF: 9313.0 Time prior to 1st pass: 9313.0 Total DFT energy = -791.767184479470 One electron energy = -2944.691144580768 Coulomb energy = 1323.046985171215 Exchange-Corr. energy = -99.189949073387 Nuclear repulsion energy = 929.066924003471 Numeric. integr. density = 104.000004436126 Total iterative time = 23.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000016 0.000006 -0.000001 2 N -1.358671 -4.712919 -1.350523 0.000018 0.000031 0.000004 3 O -3.642833 -4.482555 -1.756720 -0.000010 -0.000024 -0.000010 4 C 0.034277 -2.546375 -0.707016 0.000017 -0.000008 -0.000081 5 C 2.540952 -2.781649 -0.097487 -0.000005 -0.000031 0.000133 6 C 3.924948 -0.746977 0.808925 -0.000018 -0.000011 -0.000049 7 C 2.715148 1.550099 1.342075 -0.000018 0.000016 0.000034 8 O 4.085262 3.434503 2.393201 0.000007 -0.000005 0.000001 9 C 0.166824 1.858403 0.783691 0.000018 0.000007 -0.000031 10 N -1.170499 4.061872 1.345338 0.000088 -0.000017 0.000018 11 O -3.296706 4.306037 0.350405 -0.000100 0.000005 -0.000008 12 O -0.292579 5.686942 2.763264 0.000002 -0.000028 -0.000026 13 C -1.269395 -0.056085 -0.744821 -0.000050 0.000127 0.000025 14 O -1.552905 0.764490 -3.324260 -0.001964 0.002476 0.000140 15 H 3.402520 -4.626347 -0.286612 0.000007 0.000015 -0.000028 16 H 5.920089 -0.946331 1.232462 0.000005 -0.000000 0.000001 17 H 5.776222 2.803952 2.576316 -0.000006 0.000005 -0.000004 18 H -3.163777 -0.260443 0.048185 0.000010 -0.000038 0.000021 19 H -2.655126 2.199133 -3.202388 0.002014 -0.002525 -0.000139 atom: 19 xyz: 1(-) wall time: 9374.3 date: Fri Aug 5 03:40:30 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12278E-06 Largest S eigenvalue : 8.77093E-06 Time after variat. SCF: 9376.4 Time prior to 1st pass: 9376.4 Total DFT energy = -791.767184013484 One electron energy = -2944.618745842959 Coulomb energy = 1323.017889860658 Exchange-Corr. energy = -99.187799846505 Nuclear repulsion energy = 929.021471815322 Numeric. integr. density = 104.000004659963 Total iterative time = 23.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000013 0.000014 -0.000002 2 N -1.358671 -4.712919 -1.350523 -0.000004 0.000011 0.000008 3 O -3.642833 -4.482555 -1.756720 0.000012 -0.000019 -0.000008 4 C 0.034277 -2.546375 -0.707016 0.000028 -0.000030 -0.000062 5 C 2.540952 -2.781649 -0.097487 -0.000035 -0.000035 0.000126 6 C 3.924948 -0.746977 0.808925 -0.000009 0.000004 -0.000054 7 C 2.715148 1.550099 1.342075 0.000000 0.000012 0.000028 8 O 4.085262 3.434503 2.393201 -0.000001 -0.000008 0.000001 9 C 0.166824 1.858403 0.783691 0.000029 -0.000008 -0.000034 10 N -1.170499 4.061872 1.345338 -0.000048 0.000045 0.000028 11 O -3.296706 4.306037 0.350405 0.000026 -0.000039 -0.000020 12 O -0.292579 5.686942 2.763264 0.000043 -0.000020 -0.000000 13 C -1.269395 -0.056085 -0.744821 0.000006 0.000027 0.000039 14 O -1.552905 0.764490 -3.324260 0.001988 -0.002403 -0.000141 15 H 3.402520 -4.626347 -0.286612 0.000007 0.000010 -0.000025 16 H 5.920089 -0.946331 1.232462 0.000014 -0.000001 0.000004 17 H 5.776222 2.803952 2.576316 -0.000003 0.000003 -0.000003 18 H -3.163777 -0.260443 0.048185 0.000001 -0.000019 -0.000006 19 H -2.675126 2.199133 -3.202388 -0.002041 0.002455 0.000122 atom: 19 xyz: 2(+) wall time: 9437.7 date: Fri Aug 5 03:41:33 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12301E-06 Largest S eigenvalue : 8.77781E-06 Time after variat. SCF: 9439.7 Time prior to 1st pass: 9439.7 Total DFT energy = -791.767177581920 One electron energy = -2944.615589654777 Coulomb energy = 1323.016122539658 Exchange-Corr. energy = -99.187461074631 Nuclear repulsion energy = 929.019750607829 Numeric. integr. density = 104.000004634222 Total iterative time = 22.5s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000023 0.000017 -0.000004 2 N -1.358671 -4.712919 -1.350523 0.000049 0.000015 0.000014 3 O -3.642833 -4.482555 -1.756720 -0.000028 -0.000016 -0.000014 4 C 0.034277 -2.546375 -0.707016 0.000018 -0.000034 -0.000036 5 C 2.540952 -2.781649 -0.097487 -0.000008 -0.000033 0.000135 6 C 3.924948 -0.746977 0.808925 -0.000012 -0.000015 -0.000056 7 C 2.715148 1.550099 1.342075 -0.000027 0.000021 0.000026 8 O 4.085262 3.434503 2.393201 0.000003 -0.000007 0.000002 9 C 0.166824 1.858403 0.783691 0.000041 -0.000005 -0.000036 10 N -1.170499 4.061872 1.345338 -0.000113 0.000048 -0.000027 11 O -3.296706 4.306037 0.350405 0.000048 -0.000064 0.000025 12 O -0.292579 5.686942 2.763264 0.000048 -0.000018 0.000003 13 C -1.269395 -0.056085 -0.744821 0.000097 -0.000062 0.000061 14 O -1.552905 0.764490 -3.324260 0.002341 -0.003099 -0.000096 15 H 3.402520 -4.626347 -0.286612 0.000009 0.000011 -0.000029 16 H 5.920089 -0.946331 1.232462 0.000013 -0.000002 0.000003 17 H 5.776222 2.803952 2.576316 -0.000002 0.000004 -0.000002 18 H -3.163777 -0.260443 0.048185 0.000012 -0.000024 -0.000015 19 H -2.665126 2.209133 -3.202388 -0.002466 0.003263 0.000047 atom: 19 xyz: 2(-) wall time: 9502.6 date: Fri Aug 5 03:42:38 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12293E-06 Largest S eigenvalue : 8.77861E-06 Time after variat. SCF: 9504.6 Time prior to 1st pass: 9504.6 Total DFT energy = -791.767177309328 One electron energy = -2944.694478685867 Coulomb energy = 1323.048826094332 Exchange-Corr. energy = -99.190293868152 Nuclear repulsion energy = 929.068769150359 Numeric. integr. density = 104.000004382191 Total iterative time = 22.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000006 0.000003 0.000001 2 N -1.358671 -4.712919 -1.350523 -0.000036 0.000027 -0.000003 3 O -3.642833 -4.482555 -1.756720 0.000031 -0.000027 -0.000003 4 C 0.034277 -2.546375 -0.707016 0.000028 -0.000005 -0.000108 5 C 2.540952 -2.781649 -0.097487 -0.000032 -0.000033 0.000124 6 C 3.924948 -0.746977 0.808925 -0.000014 0.000008 -0.000048 7 C 2.715148 1.550099 1.342075 0.000009 0.000006 0.000036 8 O 4.085262 3.434503 2.393201 0.000002 -0.000006 0.000000 9 C 0.166824 1.858403 0.783691 0.000006 0.000005 -0.000028 10 N -1.170499 4.061872 1.345338 0.000152 -0.000021 0.000072 11 O -3.296706 4.306037 0.350405 -0.000122 0.000030 -0.000052 12 O -0.292579 5.686942 2.763264 -0.000003 -0.000031 -0.000029 13 C -1.269395 -0.056085 -0.744821 -0.000143 0.000216 0.000003 14 O -1.552905 0.764490 -3.324260 -0.002394 0.003183 0.000097 15 H 3.402520 -4.626347 -0.286612 0.000006 0.000013 -0.000024 16 H 5.920089 -0.946331 1.232462 0.000006 0.000000 0.000002 17 H 5.776222 2.803952 2.576316 -0.000005 0.000005 -0.000004 18 H -3.163777 -0.260443 0.048185 -0.000000 -0.000032 0.000030 19 H -2.665126 2.189133 -3.202388 0.002514 -0.003342 -0.000068 atom: 19 xyz: 3(+) wall time: 9567.4 date: Fri Aug 5 03:43:43 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12282E-06 Largest S eigenvalue : 8.77686E-06 Time after variat. SCF: 9569.3 Time prior to 1st pass: 9569.4 Total DFT energy = -791.767192063532 One electron energy = -2944.680572410772 Coulomb energy = 1323.042585723402 Exchange-Corr. energy = -99.188726818080 Nuclear repulsion energy = 929.059521441917 Numeric. integr. density = 104.000004934207 Total iterative time = 23.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000013 0.000014 0.000003 2 N -1.358671 -4.712919 -1.350523 -0.000011 0.000029 -0.000000 3 O -3.642833 -4.482555 -1.756720 0.000013 -0.000023 -0.000008 4 C 0.034277 -2.546375 -0.707016 -0.000000 0.000001 -0.000138 5 C 2.540952 -2.781649 -0.097487 0.000005 -0.000014 0.000138 6 C 3.924948 -0.746977 0.808925 -0.000012 -0.000032 -0.000061 7 C 2.715148 1.550099 1.342075 -0.000037 0.000027 0.000027 8 O 4.085262 3.434503 2.393201 0.000011 -0.000004 0.000004 9 C 0.166824 1.858403 0.783691 0.000048 -0.000030 -0.000039 10 N -1.170499 4.061872 1.345338 -0.000110 0.000021 -0.000041 11 O -3.296706 4.306037 0.350405 0.000026 -0.000010 0.000049 12 O -0.292579 5.686942 2.763264 0.000056 0.000002 0.000013 13 C -1.269395 -0.056085 -0.744821 -0.000286 0.000433 -0.000006 14 O -1.552905 0.764490 -3.324260 0.000450 -0.000474 -0.000474 15 H 3.402520 -4.626347 -0.286612 0.000005 0.000015 -0.000025 16 H 5.920089 -0.946331 1.232462 0.000010 -0.000002 0.000002 17 H 5.776222 2.803952 2.576316 -0.000004 0.000005 -0.000002 18 H -3.163777 -0.260443 0.048185 0.000007 -0.000020 0.000011 19 H -2.665126 2.199133 -3.192388 -0.000158 0.000063 0.000549 atom: 19 xyz: 3(-) wall time: 9630.7 date: Fri Aug 5 03:44:46 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Caching 1-el integrals WARNING : Found 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12312E-06 Largest S eigenvalue : 8.77955E-06 Time after variat. SCF: 9632.7 Time prior to 1st pass: 9632.8 Total DFT energy = -791.767191956322 One electron energy = -2944.629300431882 Coulomb energy = 1323.022348300276 Exchange-Corr. energy = -99.189019805505 Nuclear repulsion energy = 929.028779980789 Numeric. integr. density = 104.000004154489 Total iterative time = 23.0s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O -0.275488 -6.788829 -1.466135 -0.000014 0.000004 -0.000006 2 N -1.358671 -4.712919 -1.350523 0.000017 0.000017 0.000011 3 O -3.642833 -4.482555 -1.756720 -0.000005 -0.000020 -0.000008 4 C 0.034277 -2.546375 -0.707016 0.000045 -0.000041 -0.000006 5 C 2.540952 -2.781649 -0.097487 -0.000046 -0.000053 0.000121 6 C 3.924948 -0.746977 0.808925 -0.000015 0.000027 -0.000042 7 C 2.715148 1.550099 1.342075 0.000017 0.000001 0.000035 8 O 4.085262 3.434503 2.393201 -0.000005 -0.000009 -0.000002 9 C 0.166824 1.858403 0.783691 -0.000001 0.000030 -0.000026 10 N -1.170499 4.061872 1.345338 0.000142 0.000004 0.000081 11 O -3.296706 4.306037 0.350405 -0.000094 -0.000025 -0.000074 12 O -0.292579 5.686942 2.763264 -0.000009 -0.000048 -0.000037 13 C -1.269395 -0.056085 -0.744821 0.000239 -0.000276 0.000069 14 O -1.552905 0.764490 -3.324260 -0.000402 0.000469 0.000464 15 H 3.402520 -4.626347 -0.286612 0.000010 0.000009 -0.000028 16 H 5.920089 -0.946331 1.232462 0.000011 0.000000 0.000003 17 H 5.776222 2.803952 2.576316 -0.000002 0.000004 -0.000003 18 H -3.163777 -0.260443 0.048185 0.000006 -0.000036 0.000004 19 H -2.665126 2.199133 -3.212388 0.000106 -0.000057 -0.000555 finite difference hessian delta = 1.000000000000000E-002 1 2 3 4 5 6 7 8 1 0.2370 -0.1919 0.0089 -0.1895 0.1140 -0.0075 -0.0619 0.0906 2 -0.1919 0.4870 0.0373 0.1314 -0.3963 -0.0144 0.0578 -0.0062 3 0.0089 0.0373 0.0423 -0.0004 -0.0280 -0.0915 -0.0077 0.0120 4 -0.1895 0.1314 -0.0004 0.8093 -0.0911 0.1022 -0.4682 -0.0002 5 0.1140 -0.3963 -0.0280 -0.0911 0.7315 0.0540 0.0270 -0.1374 6 -0.0075 -0.0144 -0.0915 0.1022 0.0540 0.2865 -0.0697 -0.0086 7 -0.0619 0.0578 -0.0077 -0.4682 0.0270 -0.0697 0.5977 -0.0501 8 0.0906 -0.0062 0.0120 -0.0002 -0.1374 -0.0086 -0.0501 0.1376 9 0.0007 -0.0003 0.0279 -0.0845 0.0034 -0.1020 0.1063 0.0079 10 0.0265 -0.0061 0.0011 -0.1131 -0.0012 -0.0043 -0.0805 -0.0357 11 0.0017 -0.0781 -0.0150 -0.0298 -0.1753 -0.0203 -0.0300 0.0126 12 0.0036 -0.0231 0.0158 -0.0080 -0.0076 -0.0801 -0.0319 -0.0090 13 -0.0142 0.0275 0.0007 -0.0463 -0.0736 -0.0248 0.0149 0.0036 14 -0.0078 0.0027 -0.0020 -0.0331 -0.0079 -0.0084 -0.0078 -0.0055 15 -0.0044 0.0077 0.0012 -0.0165 -0.0187 -0.0155 0.0011 -0.0012 16 0.0041 -0.0019 0.0006 -0.0071 0.0123 -0.0005 0.0037 -0.0014 17 0.0032 -0.0146 -0.0012 0.0259 0.0364 0.0115 -0.0160 -0.0006 18 0.0034 -0.0091 -0.0011 0.0053 0.0161 0.0123 -0.0079 -0.0012 19 0.0014 -0.0062 -0.0006 0.0150 0.0201 0.0078 -0.0129 0.0004 20 -0.0029 0.0094 0.0008 -0.0194 -0.0259 -0.0088 0.0158 0.0008 21 -0.0006 0.0010 -0.0002 -0.0010 -0.0022 -0.0013 0.0008 0.0002 22 0.0012 -0.0033 -0.0002 0.0000 0.0032 0.0003 -0.0003 -0.0008 23 -0.0003 -0.0042 -0.0007 0.0093 0.0099 0.0041 -0.0064 -0.0011 24 -0.0001 -0.0028 -0.0002 0.0054 0.0053 0.0009 -0.0038 -0.0012 25 -0.0004 0.0089 0.0004 -0.0154 -0.0139 -0.0045 0.0105 -0.0008 26 -0.0001 -0.0029 -0.0004 0.0050 0.0030 0.0019 -0.0037 -0.0006 27 0.0005 0.0012 -0.0003 -0.0005 -0.0011 0.0026 -0.0015 0.0012 28 -0.0001 -0.0039 -0.0009 0.0092 0.0077 0.0050 -0.0080 -0.0010 29 -0.0018 0.0071 0.0004 -0.0083 -0.0170 -0.0052 0.0090 0.0019 30 -0.0007 0.0014 0.0009 0.0014 -0.0027 -0.0029 0.0000 0.0008 31 -0.0001 0.0032 0.0005 -0.0081 -0.0079 -0.0037 0.0074 0.0006 32 0.0003 -0.0032 -0.0003 0.0031 0.0064 0.0015 -0.0023 -0.0013 33 0.0002 -0.0007 -0.0000 -0.0010 -0.0003 -0.0007 0.0012 -0.0002 34 0.0004 0.0008 0.0002 -0.0039 -0.0004 -0.0009 0.0038 0.0005 35 0.0007 -0.0040 -0.0002 0.0033 0.0061 0.0014 -0.0027 -0.0010 36 0.0004 -0.0016 -0.0003 -0.0003 0.0029 0.0018 0.0011 -0.0002 37 -0.0050 -0.0054 -0.0033 0.0297 -0.0107 0.0045 -0.0087 -0.0021 38 0.0022 -0.0059 0.0006 -0.0003 -0.0288 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-0.0039 -0.0012 0.0053 0.0009 46 0.0010 0.0003 -0.0009 -0.0003 0.0004 -0.0006 0.0005 -0.0004 47 0.0002 0.0001 0.0001 0.0003 -0.0002 -0.0012 0.0000 0.0001 48 -0.0008 -0.0000 -0.0002 -0.0006 0.0008 0.0006 -0.0008 -0.0002 49 0.0013 0.0002 0.0045 0.0032 -0.0003 0.0000 0.0018 -0.0002 50 0.0008 0.0020 -0.0014 -0.0009 -0.0011 0.0013 -0.0009 -0.0002 51 -0.0001 0.0019 0.0001 0.0012 -0.0011 -0.0005 0.0013 0.0003 52 0.0019 0.0012 0.0028 0.0029 -0.2667 -0.0241 0.0950 0.0055 53 0.0008 0.0008 0.0007 -0.0002 -0.0203 -0.0501 0.0055 -0.0071 54 0.0014 -0.0000 -0.0015 -0.0016 0.0855 0.0067 -0.0741 0.0261 55 0.0006 -0.0020 -0.0004 -0.0013 -0.0028 0.0050 -0.0007 -0.1976 56 0.0038 0.0025 0.0006 0.0016 0.0120 -0.0139 0.0029 0.2367 57 0.0061 0.0033 0.0025 0.0025 -0.0262 0.0354 -0.0037 0.0426 41 42 43 44 45 46 47 48 1 0.0005 0.0000 0.0034 -0.0046 0.0010 -0.0003 0.0001 -0.0001 2 -0.0005 0.0046 -0.0056 -0.0027 -0.0035 0.0019 -0.0008 0.0006 3 -0.0020 0.0004 -0.0001 -0.0015 -0.0004 0.0003 0.0000 -0.0002 4 -0.0038 -0.0088 -0.0070 0.0040 0.0005 -0.0051 0.0003 -0.0023 5 0.0020 -0.0084 0.0069 0.0004 0.0053 -0.0008 0.0023 -0.0010 6 0.0016 -0.0029 0.0007 0.0024 -0.0040 -0.0018 -0.0007 0.0022 7 0.0047 0.0062 0.0051 -0.0018 0.0001 0.0052 -0.0015 0.0011 8 -0.0012 0.0003 -0.0007 -0.0006 -0.0005 0.0003 -0.0007 0.0000 9 0.0024 0.0028 0.0006 -0.0008 0.0003 0.0014 0.0000 -0.0010 10 0.0158 -0.0054 -0.0071 0.0045 -0.0062 -0.0014 -0.0006 -0.0003 11 -0.0199 0.0202 0.0293 -0.0008 0.0060 -0.0052 -0.0038 -0.0032 12 0.0333 -0.0010 0.0019 -0.0007 0.0059 -0.0017 -0.0023 0.0037 13 -0.0131 -0.0008 -0.1106 0.1137 0.0113 -0.0156 -0.0256 -0.0123 14 -0.0071 -0.0006 0.1099 -0.2833 -0.0234 0.0017 0.0065 0.0014 15 -0.0032 -0.0008 0.0072 -0.0245 -0.0438 -0.0034 -0.0043 -0.0036 16 0.0012 -0.0024 0.0116 0.0100 0.0031 -0.3119 0.0310 -0.0634 17 0.0093 0.0039 -0.0146 -0.0147 -0.0119 0.0326 -0.0559 -0.0031 18 0.0033 0.0003 -0.0021 -0.0018 0.0027 -0.0622 -0.0046 -0.0335 19 0.0103 0.0142 -0.0019 -0.0018 -0.0038 -0.0148 0.0264 0.0052 20 -0.0064 -0.0047 -0.0010 -0.0036 -0.0021 -0.0032 -0.0025 -0.0016 21 -0.0005 -0.0021 -0.0025 -0.0024 0.0056 -0.0054 0.0056 0.0010 22 -0.0005 -0.0040 0.0000 0.0006 0.0003 0.0033 0.0019 0.0025 23 0.0011 -0.0016 -0.0014 -0.0007 -0.0004 0.0001 0.0022 0.0024 24 0.0004 -0.0001 -0.0005 -0.0002 -0.0009 0.0020 0.0027 -0.0028 25 -0.0074 -0.0210 -0.0007 -0.0002 0.0013 -0.0021 0.0004 -0.0008 26 0.0144 -0.0095 0.0003 0.0000 -0.0011 0.0047 -0.0039 -0.0011 27 -0.0152 -0.0434 0.0001 -0.0004 -0.0007 0.0016 -0.0026 0.0016 28 0.0180 -0.0033 -0.0001 0.0018 -0.0011 -0.0028 0.0014 -0.0003 29 -0.0051 0.0119 -0.0000 -0.0028 0.0009 0.0013 0.0001 -0.0007 30 0.0045 0.0038 0.0001 -0.0008 -0.0008 -0.0015 -0.0006 0.0032 31 -0.0102 0.0015 0.0006 -0.0024 0.0008 0.0022 0.0001 0.0004 32 0.0013 -0.0018 -0.0002 0.0008 0.0002 -0.0006 -0.0003 0.0001 33 -0.0112 -0.0017 0.0001 -0.0007 0.0005 0.0010 0.0002 -0.0008 34 -0.0039 -0.0011 -0.0000 0.0004 0.0000 0.0003 0.0001 -0.0000 35 -0.0000 -0.0063 -0.0002 0.0021 -0.0001 -0.0009 0.0001 -0.0002 36 0.0002 -0.0021 -0.0001 0.0014 0.0000 -0.0003 0.0003 -0.0006 37 0.0052 0.0296 -0.0043 0.0007 -0.0039 0.0004 -0.0002 0.0008 38 -0.0790 0.0061 -0.0018 0.0004 -0.0012 -0.0006 -0.0012 0.0006 39 0.0370 -0.1648 -0.0014 -0.0017 0.0053 0.0005 0.0000 -0.0008 40 -0.2608 -0.0171 -0.0007 0.0001 0.0009 -0.0004 0.0001 -0.0002 41 0.4047 -0.0169 0.0006 -0.0001 -0.0007 0.0004 0.0004 -0.0002 42 -0.0169 0.2951 -0.0002 0.0002 0.0001 -0.0003 0.0003 -0.0002 43 0.0006 -0.0002 0.1096 -0.1225 -0.0050 0.0011 0.0002 0.0015 44 -0.0001 0.0002 -0.1225 0.3039 0.0304 -0.0011 0.0010 0.0007 45 -0.0007 0.0001 -0.0050 0.0304 0.0330 0.0009 0.0014 -0.0032 46 0.0004 -0.0003 0.0011 -0.0011 0.0009 0.3393 -0.0328 0.0685 47 0.0004 0.0003 0.0002 0.0010 0.0014 -0.0328 0.0569 0.0055 48 -0.0002 -0.0002 0.0015 0.0007 -0.0032 0.0685 0.0055 0.0336 49 0.0001 -0.0001 -0.0000 0.0010 0.0003 -0.0003 -0.0009 -0.0007 50 -0.0003 -0.0002 0.0002 -0.0005 -0.0001 0.0038 -0.0008 0.0001 51 0.0002 0.0003 0.0001 0.0001 0.0002 0.0009 -0.0010 0.0013 52 -0.0002 -0.0003 -0.0002 -0.0000 -0.0001 0.0002 -0.0000 0.0001 53 -0.0011 0.0126 0.0007 0.0002 0.0012 -0.0002 0.0001 0.0001 54 0.0137 -0.0377 -0.0001 0.0003 -0.0001 -0.0002 -0.0000 0.0001 55 0.2439 0.0141 -0.0000 0.0002 -0.0001 -0.0005 0.0001 -0.0002 56 -0.3141 -0.0097 0.0002 -0.0001 -0.0003 0.0004 -0.0001 0.0001 57 -0.0471 -0.0469 -0.0002 0.0003 0.0002 -0.0000 -0.0001 -0.0000 49 50 51 52 53 54 55 56 1 -0.0006 0.0001 -0.0002 0.0006 -0.0011 -0.0013 -0.0001 -0.0008 2 0.0016 0.0011 0.0011 -0.0017 0.0008 0.0023 -0.0004 0.0007 3 0.0001 0.0002 0.0000 0.0004 0.0006 0.0001 0.0000 -0.0002 4 -0.0014 -0.0027 -0.0015 -0.0040 0.0065 0.0029 0.0011 0.0042 5 -0.0009 -0.0021 -0.0012 0.0038 0.0011 -0.0030 0.0010 -0.0006 6 -0.0003 -0.0010 -0.0002 -0.0014 0.0014 -0.0005 -0.0002 0.0008 7 0.0027 0.0027 0.0019 0.0036 -0.0047 -0.0023 -0.0011 -0.0030 8 0.0002 0.0004 0.0002 -0.0037 -0.0005 -0.0001 -0.0002 0.0005 9 0.0006 0.0006 0.0003 -0.0008 -0.0010 -0.0004 -0.0001 -0.0006 10 0.0022 -0.0002 0.0005 -0.0145 0.0278 -0.0011 -0.0005 -0.0005 11 0.0008 -0.0002 0.0001 0.0050 0.0008 0.0010 0.0011 -0.0015 12 0.0002 0.0002 0.0003 0.0019 -0.0095 0.0029 -0.0009 0.0036 13 -0.0046 -0.0006 -0.0013 -0.0024 0.0008 0.0017 0.0015 0.0012 14 -0.0004 -0.0022 -0.0004 0.0024 -0.0046 -0.0002 0.0002 -0.0000 15 -0.0007 -0.0003 -0.0017 0.0012 -0.0016 0.0007 0.0004 0.0006 16 0.0065 -0.0039 0.0008 -0.0005 -0.0003 -0.0004 -0.0004 0.0001 17 0.0051 -0.0002 0.0021 0.0005 -0.0001 -0.0004 -0.0007 -0.0011 18 0.0039 -0.0006 -0.0016 0.0001 -0.0003 -0.0003 0.0002 -0.0004 19 -0.0389 -0.0394 -0.0247 -0.0030 0.0000 0.0013 -0.0009 -0.0018 20 0.0028 0.0100 0.0045 -0.0044 -0.0035 -0.0024 0.0002 0.0007 21 -0.0080 -0.0056 -0.0063 -0.0006 -0.0009 0.0009 0.0003 -0.0005 22 -0.4437 0.1896 -0.0368 0.0003 -0.0011 -0.0011 0.0004 0.0000 23 0.1424 -0.1045 0.0003 0.0012 0.0002 -0.0000 0.0001 -0.0000 24 -0.0552 0.0119 -0.0156 0.0005 -0.0006 -0.0008 -0.0000 0.0001 25 0.0015 -0.0019 -0.0020 -0.0163 -0.0206 -0.0162 -0.0006 0.0018 26 -0.0040 -0.0042 -0.0030 -0.0046 -0.0021 -0.0056 0.0007 -0.0005 27 -0.0026 -0.0030 0.0015 -0.0014 0.0040 0.0058 0.0002 -0.0004 28 -0.0050 -0.0014 -0.0016 -0.0044 -0.0053 -0.0051 0.0068 -0.0132 29 -0.0033 0.0019 -0.0015 -0.0032 0.0010 0.0042 -0.0031 0.0034 30 -0.0042 0.0001 -0.0018 -0.0059 -0.0004 0.0002 -0.0005 -0.0049 31 0.0030 0.0013 0.0011 0.0034 0.0033 0.0026 -0.0063 0.0085 32 -0.0003 -0.0006 0.0001 0.0033 -0.0012 -0.0002 0.0022 -0.0047 33 0.0013 0.0008 -0.0001 0.0019 0.0008 0.0014 0.0006 0.0038 34 0.0002 0.0020 0.0019 0.0012 0.0008 -0.0000 -0.0020 0.0025 35 0.0045 -0.0014 0.0001 0.0028 0.0007 -0.0015 -0.0004 0.0006 36 0.0032 -0.0009 0.0012 0.0029 -0.0002 -0.0016 -0.0013 0.0016 37 -0.0003 -0.0011 -0.0011 -0.2667 -0.0203 0.0855 -0.0028 0.0120 38 0.0000 0.0013 -0.0005 -0.0241 -0.0501 0.0067 0.0050 -0.0139 39 0.0018 -0.0009 0.0013 0.0950 0.0055 -0.0741 -0.0007 0.0029 40 -0.0002 -0.0002 0.0003 0.0055 -0.0071 0.0261 -0.1976 0.2367 41 0.0001 -0.0003 0.0002 -0.0002 -0.0011 0.0137 0.2439 -0.3141 42 -0.0001 -0.0002 0.0003 -0.0003 0.0126 -0.0377 0.0141 -0.0097 43 -0.0000 0.0002 0.0001 -0.0002 0.0007 -0.0001 -0.0000 0.0002 44 0.0010 -0.0005 0.0001 -0.0000 0.0002 0.0003 0.0002 -0.0001 45 0.0003 -0.0001 0.0002 -0.0001 0.0012 -0.0001 -0.0001 -0.0003 46 -0.0003 0.0038 0.0009 0.0002 -0.0002 -0.0002 -0.0005 0.0004 47 -0.0009 -0.0008 -0.0010 -0.0000 0.0001 -0.0000 0.0001 -0.0001 48 -0.0007 0.0001 0.0013 0.0001 0.0001 0.0001 -0.0002 0.0001 49 0.4772 -0.1483 0.0612 0.0004 -0.0003 -0.0003 -0.0002 0.0002 50 -0.1483 0.1027 -0.0011 0.0002 -0.0001 -0.0001 0.0001 -0.0000 51 0.0612 -0.0011 0.0212 0.0001 -0.0002 -0.0003 -0.0001 0.0001 52 0.0004 0.0002 0.0001 0.2957 0.0226 -0.0936 0.0005 0.0006 53 -0.0003 -0.0001 -0.0002 0.0226 0.0573 -0.0122 -0.0010 0.0004 54 -0.0003 -0.0001 -0.0003 -0.0936 -0.0122 0.1034 0.0014 -0.0022 55 -0.0002 0.0001 -0.0001 0.0005 -0.0010 0.0014 0.2028 -0.2490 56 0.0002 -0.0000 0.0001 0.0006 0.0004 -0.0022 -0.2490 0.3302 57 -0.0001 0.0001 0.0001 0.0001 0.0008 0.0003 -0.0131 0.0059 57 1 0.0000 2 0.0005 3 0.0005 4 -0.0014 5 0.0006 6 -0.0006 7 0.0009 8 -0.0001 9 -0.0000 10 -0.0023 11 0.0021 12 -0.0066 13 0.0025 14 0.0019 15 0.0008 16 0.0002 17 -0.0029 18 -0.0010 19 -0.0027 20 0.0013 21 -0.0004 22 0.0008 23 0.0002 24 0.0003 25 0.0025 26 -0.0030 27 -0.0006 28 -0.0126 29 0.0009 30 -0.0061 31 0.0060 32 0.0007 33 0.0061 34 0.0033 35 0.0025 36 0.0025 37 -0.0262 38 0.0354 39 -0.0037 40 0.0426 41 -0.0471 42 -0.0469 43 -0.0002 44 0.0003 45 0.0002 46 -0.0000 47 -0.0001 48 -0.0000 49 -0.0001 50 0.0001 51 0.0001 52 0.0001 53 0.0008 54 0.0003 55 -0.0131 56 0.0059 57 0.0552 finite difference derivative dipole; delta = 1.000000000000000E-002 X vector of derivative dipole (au) [debye/angstrom] d_dipole_x/ = -0.2936 [ -1.4100] d_dipole_x/ = -0.0404 [ -0.1942] d_dipole_x/ = 0.0863 [ 0.4147] d_dipole_x/ = 1.8038 [ 8.6641] d_dipole_x/ = 0.5657 [ 2.7173] d_dipole_x/ = 0.3111 [ 1.4942] d_dipole_x/ = -1.5163 [ -7.2829] d_dipole_x/ = 0.0199 [ 0.0958] d_dipole_x/ = -0.1022 [ -0.4909] d_dipole_x/ = -0.8246 [ -3.9608] d_dipole_x/ = -0.4217 [ -2.0254] d_dipole_x/ = -0.3512 [ -1.6870] d_dipole_x/ = 0.6420 [ 3.0838] d_dipole_x/ = 0.0120 [ 0.0576] d_dipole_x/ = 0.1864 [ 0.8952] d_dipole_x/ = -0.0113 [ -0.0544] d_dipole_x/ = -0.3346 [ -1.6072] d_dipole_x/ = -0.1247 [ -0.5988] d_dipole_x/ = 1.1678 [ 5.6094] d_dipole_x/ = 0.4449 [ 2.1369] d_dipole_x/ = 0.4356 [ 2.0922] d_dipole_x/ = -0.7965 [ -3.8259] d_dipole_x/ = -0.7826 [ -3.7590] d_dipole_x/ = -0.4463 [ -2.1436] d_dipole_x/ = -0.8746 [ -4.2011] d_dipole_x/ = 0.5044 [ 2.4229] d_dipole_x/ = 0.0088 [ 0.0424] d_dipole_x/ = 1.5471 [ 7.4311] d_dipole_x/ = -0.7697 [ -3.6971] d_dipole_x/ = 0.2839 [ 1.3634] d_dipole_x/ = -1.3167 [ -6.3243] d_dipole_x/ = 0.1179 [ 0.5662] d_dipole_x/ = -0.4112 [ -1.9752] d_dipole_x/ = -0.2297 [ -1.1032] d_dipole_x/ = 0.1047 [ 0.5031] d_dipole_x/ = 0.1024 [ 0.4919] d_dipole_x/ = 0.2880 [ 1.3833] d_dipole_x/ = -0.0977 [ -0.4693] d_dipole_x/ = 0.1711 [ 0.8217] d_dipole_x/ = -0.2441 [ -1.1723] d_dipole_x/ = -0.0534 [ -0.2563] d_dipole_x/ = -0.3058 [ -1.4690] d_dipole_x/ = 0.1364 [ 0.6550] d_dipole_x/ = -0.0047 [ -0.0225] d_dipole_x/ = -0.0095 [ -0.0456] d_dipole_x/ = -0.0183 [ -0.0877] d_dipole_x/ = -0.0345 [ -0.1659] d_dipole_x/ = -0.0611 [ -0.2933] d_dipole_x/ = 0.2917 [ 1.4012] d_dipole_x/ = 0.2303 [ 1.1062] d_dipole_x/ = 0.0762 [ 0.3658] d_dipole_x/ = -0.0070 [ -0.0334] d_dipole_x/ = -0.0218 [ -0.1046] d_dipole_x/ = 0.0087 [ 0.0419] d_dipole_x/ = 0.1770 [ 0.8503] d_dipole_x/ = 0.1367 [ 0.6566] d_dipole_x/ = 0.1142 [ 0.5488] Y vector of derivative dipole (au) [debye/angstrom] d_dipole_y/ = 0.4335 [ 2.0820] d_dipole_y/ = -1.9999 [ -9.6060] d_dipole_y/ = -0.1185 [ -0.5691] d_dipole_y/ = 0.7299 [ 3.5060] d_dipole_y/ = 2.9557 [ 14.1970] d_dipole_y/ = 0.7446 [ 3.5764] d_dipole_y/ = -0.7070 [ -3.3956] d_dipole_y/ = -0.6015 [ -2.8889] d_dipole_y/ = -0.2625 [ -1.2608] d_dipole_y/ = -1.5410 [ -7.4019] d_dipole_y/ = -0.8476 [ -4.0714] d_dipole_y/ = -0.4419 [ -2.1224] d_dipole_y/ = 1.5171 [ 7.2869] d_dipole_y/ = 0.7751 [ 3.7230] d_dipole_y/ = 0.5936 [ 2.8511] d_dipole_y/ = 0.0685 [ 0.3290] d_dipole_y/ = -1.9323 [ -9.2815] d_dipole_y/ = -0.5304 [ -2.5476] d_dipole_y/ = -1.1990 [ -5.7592] d_dipole_y/ = 1.8743 [ 9.0025] d_dipole_y/ = 0.1804 [ 0.8665] d_dipole_y/ = -0.5529 [ -2.6559] d_dipole_y/ = -0.7698 [ -3.6975] d_dipole_y/ = -0.1722 [ -0.8273] d_dipole_y/ = 1.4053 [ 6.7501] d_dipole_y/ = -1.1033 [ -5.2993] d_dipole_y/ = -0.0344 [ -0.1653] d_dipole_y/ = -0.9843 [ -4.7276] d_dipole_y/ = 2.5271 [ 12.1380] d_dipole_y/ = 0.8080 [ 3.8810] d_dipole_y/ = 0.8270 [ 3.9725] d_dipole_y/ = -0.6571 [ -3.1564] d_dipole_y/ = 0.1744 [ 0.8378] d_dipole_y/ = -0.1967 [ -0.9448] d_dipole_y/ = -1.5000 [ -7.2047] d_dipole_y/ = -0.6952 [ -3.3393] d_dipole_y/ = -0.0365 [ -0.1752] d_dipole_y/ = 0.0653 [ 0.3138] d_dipole_y/ = -0.1715 [ -0.8236] d_dipole_y/ = -0.0120 [ -0.0577] d_dipole_y/ = -0.2913 [ -1.3992] d_dipole_y/ = 0.2656 [ 1.2758] d_dipole_y/ = 0.0561 [ 0.2694] d_dipole_y/ = 0.0612 [ 0.2939] d_dipole_y/ = -0.0824 [ -0.3957] d_dipole_y/ = 0.0104 [ 0.0500] d_dipole_y/ = 0.0145 [ 0.0697] d_dipole_y/ = -0.0262 [ -0.1260] d_dipole_y/ = 0.1952 [ 0.9375] d_dipole_y/ = 0.2531 [ 1.2155] d_dipole_y/ = 0.0532 [ 0.2553] d_dipole_y/ = 0.0175 [ 0.0840] d_dipole_y/ = 0.0585 [ 0.2810] d_dipole_y/ = 0.0187 [ 0.0897] d_dipole_y/ = 0.0317 [ 0.1522] d_dipole_y/ = 0.1740 [ 0.8358] d_dipole_y/ = -0.0225 [ -0.1078] Z vector of derivative dipole (au) [debye/angstrom] d_dipole_z/ = 0.0971 [ 0.4662] d_dipole_z/ = -0.3507 [ -1.6845] d_dipole_z/ = -0.3120 [ -1.4988] d_dipole_z/ = 0.4887 [ 2.3475] d_dipole_z/ = 0.7141 [ 3.4300] d_dipole_z/ = 0.4142 [ 1.9894] d_dipole_z/ = -0.4195 [ -2.0147] d_dipole_z/ = -0.0779 [ -0.3739] d_dipole_z/ = -0.3665 [ -1.7602] d_dipole_z/ = -0.5901 [ -2.8343] d_dipole_z/ = -0.2214 [ -1.0633] d_dipole_z/ = -0.2748 [ -1.3200] d_dipole_z/ = 0.6189 [ 2.9729] d_dipole_z/ = 0.3064 [ 1.4717] d_dipole_z/ = 0.1738 [ 0.8347] d_dipole_z/ = 0.1065 [ 0.5116] d_dipole_z/ = -0.5686 [ -2.7309] d_dipole_z/ = -0.5320 [ -2.5553] d_dipole_z/ = -0.0974 [ -0.4677] d_dipole_z/ = 0.6490 [ 3.1174] d_dipole_z/ = 0.2580 [ 1.2393] d_dipole_z/ = -0.3731 [ -1.7921] d_dipole_z/ = -0.3084 [ -1.4811] d_dipole_z/ = -0.4344 [ -2.0866] d_dipole_z/ = 0.2302 [ 1.1057] d_dipole_z/ = -0.2486 [ -1.1941] d_dipole_z/ = -0.2007 [ -0.9640] d_dipole_z/ = 0.2972 [ 1.4274] d_dipole_z/ = 0.8436 [ 4.0519] d_dipole_z/ = 0.8426 [ 4.0472] d_dipole_z/ = -0.1742 [ -0.8368] d_dipole_z/ = -0.0876 [ -0.4207] d_dipole_z/ = -0.4770 [ -2.2912] d_dipole_z/ = -0.1280 [ -0.6149] d_dipole_z/ = -0.6319 [ -3.0349] d_dipole_z/ = -0.6489 [ -3.1167] d_dipole_z/ = 0.1161 [ 0.5576] d_dipole_z/ = -0.3212 [ -1.5427] d_dipole_z/ = 0.8579 [ 4.1206] d_dipole_z/ = -0.0744 [ -0.3575] d_dipole_z/ = 0.2308 [ 1.1085] d_dipole_z/ = -0.9498 [ -4.5619] d_dipole_z/ = 0.0139 [ 0.0669] d_dipole_z/ = -0.0067 [ -0.0320] d_dipole_z/ = 0.1048 [ 0.5034] d_dipole_z/ = -0.0501 [ -0.2405] d_dipole_z/ = -0.0541 [ -0.2597] d_dipole_z/ = 0.1441 [ 0.6920] d_dipole_z/ = 0.0819 [ 0.3935] d_dipole_z/ = 0.0327 [ 0.1571] d_dipole_z/ = 0.3311 [ 1.5903] d_dipole_z/ = 0.0959 [ 0.4608] d_dipole_z/ = 0.0308 [ 0.1477] d_dipole_z/ = -0.0542 [ -0.2602] d_dipole_z/ = 0.0161 [ 0.0773] d_dipole_z/ = 0.0335 [ 0.1609] d_dipole_z/ = 0.3320 [ 1.5948] triangle hessian written to /people/bylaska/Work/SNWC/tifany-153109-perm/dft-pbe0-153109.hess derivative dipole written to /people/bylaska/Work/SNWC/tifany-153109-perm/dft-pbe0-153109.fd_ddipole Deleting state for dft with suffix hess /people/bylaska/Work/SNWC/tifany-153109-perm/dft-pbe0-153109.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 -2.7548763D-01 -6.7888287D+00 -1.4661353D+00 1.5994910D+01 N 2 -1.3586707D+00 -4.7129194D+00 -1.3505230D+00 1.4003070D+01 O 3 -3.6428330D+00 -4.4825555D+00 -1.7567205D+00 1.5994910D+01 C 4 3.4277493D-02 -2.5463750D+00 -7.0701558D-01 1.2000000D+01 C 5 2.5409518D+00 -2.7816493D+00 -9.7486652D-02 1.2000000D+01 C 6 3.9249483D+00 -7.4697741D-01 8.0892516D-01 1.2000000D+01 C 7 2.7151484D+00 1.5500992D+00 1.3420753D+00 1.2000000D+01 O 8 4.0852619D+00 3.4345035D+00 2.3932007D+00 1.5994910D+01 C 9 1.6682437D-01 1.8584031D+00 7.8369147D-01 1.2000000D+01 N 10 -1.1704987D+00 4.0618725D+00 1.3453375D+00 1.4003070D+01 O 11 -3.2967064D+00 4.3060374D+00 3.5040459D-01 1.5994910D+01 O 12 -2.9257949D-01 5.6869421D+00 2.7632641D+00 1.5994910D+01 C 13 -1.2693952D+00 -5.6084622D-02 -7.4482146D-01 1.2000000D+01 O 14 -1.5529052D+00 7.6449046D-01 -3.3242598D+00 1.5994910D+01 H 15 3.4025205D+00 -4.6263474D+00 -2.8661179D-01 1.0078250D+00 H 16 5.9200887D+00 -9.4633069D-01 1.2324616D+00 1.0078250D+00 H 17 5.7762219D+00 2.8039524D+00 2.5763164D+00 1.0078250D+00 H 18 -3.1637771D+00 -2.6044337D-01 4.8185301D-02 1.0078250D+00 H 19 -2.6651257D+00 2.1991328D+00 -3.2023881D+00 1.0078250D+00 -------------------------------------------------------------------------- ---------------------------------------------------- MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu) ---------------------------------------------------- 1 2 3 4 5 6 7 8 9 10 ----- ----- ----- ----- ----- 1 1.48178D+01 2 -1.19975D+01 3.04502D+01 3 5.54801D-01 2.33233D+00 2.64367D+00 4 -1.26593D+01 8.77766D+00 -2.65954D-02 5.77945D+01 5 7.61611D+00 -2.64781D+01 -1.86847D+00 -6.50808D+00 5.22416D+01 6 -5.04446D-01 -9.62556D-01 -6.11265D+00 7.29728D+00 3.85488D+00 2.04587D+01 7 -3.87004D+00 3.61427D+00 -4.80254D-01 -3.12812D+01 1.80208D+00 -4.65546D+00 3.73683D+01 8 5.66269D+00 -3.85339D-01 7.50832D-01 -1.02711D-02 -9.18075D+00 -5.76058D-01 -3.12923D+00 8.60181D+00 9 4.61063D-02 -1.65373D-02 1.74371D+00 -5.64633D+00 2.29683D-01 -6.81592D+00 6.64449D+00 4.96055D-01 3.63260D+00 10 1.91412D+00 -4.37042D-01 8.28218D-02 -8.72380D+00 -9.39454D-02 -3.29163D-01 -5.80819D+00 -2.57439D+00 -1.98542D+00 5.87919D+01 11 1.21427D-01 -5.63510D+00 -1.08175D+00 -2.29664D+00 -1.35204D+01 -1.56836D+00 -2.16871D+00 9.11508D-01 -6.31003D-01 -5.89463D+00 12 2.56856D-01 -1.66605D+00 1.14245D+00 -6.17851D-01 -5.87844D-01 -6.17796D+00 -2.30208D+00 -6.47445D-01 8.78029D-01 1.21594D+01 13 -1.02154D+00 1.98353D+00 4.99965D-02 -3.57337D+00 -5.68014D+00 -1.91590D+00 1.07253D+00 2.57000D-01 2.27684D-01 -2.91323D+01 14 -5.60663D-01 1.95223D-01 -1.41242D-01 -2.55727D+00 -6.07820D-01 -6.45142D-01 -5.63615D-01 -3.93568D-01 -2.11691D-01 6.07373D+00 15 -3.17583D-01 5.52804D-01 8.83470D-02 -1.27587D+00 -1.44080D+00 -1.19419D+00 7.67398D-02 -8.68629D-02 4.94437D-01 -5.39498D+00 16 2.93731D-01 -1.38358D-01 4.41098D-02 -5.50517D-01 9.51254D-01 -3.58612D-02 2.67636D-01 -1.00065D-01 5.57724D-02 -3.33400D+00 17 2.30777D-01 -1.05461D+00 -8.56669D-02 1.99492D+00 2.80604D+00 8.85542D-01 -1.15673D+00 -4.52587D-02 -2.73619D-01 -4.92331D+00 18 2.46521D-01 -6.58107D-01 -7.85720D-02 4.07560D-01 1.24334D+00 9.46518D-01 -5.71428D-01 -8.54984D-02 -2.40496D-01 -2.20799D+00 19 9.93899D-02 -4.46151D-01 -4.56009D-02 1.15502D+00 1.55335D+00 6.01759D-01 -9.28639D-01 2.74750D-02 -2.16838D-01 -2.30708D+00 20 -2.05911D-01 6.79514D-01 5.99934D-02 -1.49961D+00 -1.99810D+00 -6.77802D-01 1.13867D+00 5.83548D-02 2.38298D-01 2.74595D+00 21 -3.99701D-02 7.01786D-02 -1.68240D-02 -7.44237D-02 -1.71235D-01 -9.92286D-02 5.65262D-02 1.43923D-02 6.44105D-02 2.65878D-01 22 7.37620D-02 -2.04361D-01 -1.02027D-02 3.10656D-03 2.15108D-01 2.20077D-02 -1.76538D-02 -5.09542D-02 -1.73255D-02 -2.70002D-01 23 -1.57710D-02 -2.64268D-01 -4.36042D-02 6.24250D-01 6.58567D-01 2.74466D-01 -4.01515D-01 -7.05372D-02 -1.08130D-01 -3.13298D-01 24 -5.64343D-03 -1.73876D-01 -1.55507D-02 3.59173D-01 3.53304D-01 6.03471D-02 -2.37453D-01 -7.35748D-02 -6.08925D-02 6.87304D-03 25 -3.18063D-02 6.42359D-01 2.66529D-02 -1.18640D+00 -1.07366D+00 -3.47994D-01 7.58855D-01 -5.61039D-02 1.26239D-01 2.44221D+00 26 -8.87774D-03 -2.06600D-01 -2.98052D-02 3.84230D-01 2.35266D-01 1.48159D-01 -2.68458D-01 -4.67233D-02 -6.01023D-02 -1.84945D+00 27 3.48284D-02 8.90727D-02 -2.37205D-02 -4.22592D-02 -8.83056D-02 2.03955D-01 -1.09759D-01 8.96941D-02 2.84069D-02 3.54071D-02 28 -8.87051D-03 -2.60617D-01 -6.05235D-02 6.53455D-01 5.50722D-01 3.54189D-01 -5.34602D-01 -6.38292D-02 -1.28560D-01 -1.32835D+00 29 -1.21278D-01 4.77195D-01 2.87632D-02 -5.91625D-01 -1.21163D+00 -3.72894D-01 5.98645D-01 1.27774D-01 1.53583D-01 1.04243D+00 30 -4.89758D-02 9.28928D-02 5.87649D-02 9.93270D-02 -1.94489D-01 -2.04939D-01 1.64267D-04 5.12170D-02 2.12445D-02 -5.42941D-02 31 -3.12733D-03 1.97520D-01 3.14725D-02 -5.42530D-01 -5.25509D-01 -2.49356D-01 4.62521D-01 3.72240D-02 1.02558D-01 8.32938D-01 32 1.90881D-02 -2.02903D-01 -1.62071D-02 2.04730D-01 4.25379D-01 9.79203D-02 -1.46027D-01 -7.87490D-02 -5.23903D-02 7.32125D-02 33 1.22701D-02 -4.59317D-02 -2.82509D-03 -6.37206D-02 -2.24857D-02 -4.74754D-02 7.23511D-02 -1.03828D-02 2.44070D-02 3.52782D-01 34 2.19230D-02 5.26740D-02 1.56030D-02 -2.58493D-01 -2.99013D-02 -5.74184D-02 2.36880D-01 3.39042D-02 5.41754D-02 1.08784D-01 35 4.59868D-02 -2.50001D-01 -9.44970D-03 2.19396D-01 4.08060D-01 9.04078D-02 -1.70780D-01 -6.53903D-02 -3.93192D-02 -5.22370D-01 36 2.64948D-02 -9.69960D-02 -2.16798D-02 -2.08218D-02 1.92232D-01 1.22856D-01 6.78892D-02 -9.97254D-03 -9.17249D-04 -1.77908D-01 37 -3.63408D-01 -3.88100D-01 -2.38164D-01 2.29479D+00 -8.26345D-01 3.48485D-01 -6.24600D-01 -1.48153D-01 -1.23295D-01 -1.05982D+01 38 1.58080D-01 -4.27827D-01 4.22520D-02 -2.68151D-02 -2.22314D+00 -4.73543D-01 1.40022D-01 -1.67248D-01 -5.07121D-02 3.89392D+00 39 -1.55707D-01 -5.49849D-01 3.03965D-01 8.80897D-01 -1.57607D-01 -7.24519D-02 -2.99468D-01 -2.15881D-01 -3.98705D-01 -4.87610D-01 40 1.44138D-01 -2.73122D-02 7.33970D-02 -8.98590D-01 -2.15133D-01 -2.33374D-01 5.75731D-01 1.20217D-02 1.60903D-01 -2.53681D-02 41 3.22317D-02 -3.21809D-02 -1.25213D-01 -2.52570D-01 1.32881D-01 1.04451D-01 2.93817D-01 -7.22228D-02 1.52956D-01 1.14349D+00 42 1.28069D-03 2.88702D-01 2.54070D-02 -5.89509D-01 -5.58081D-01 -1.96720D-01 3.89185D-01 2.07275D-02 1.75910D-01 -3.88108D-01 43 8.44462D-01 -1.38545D+00 -2.23221D-02 -1.87386D+00 1.82991D+00 1.94548D-01 1.26480D+00 -1.74496D-01 1.59393D-01 -2.04712D+00 44 -1.14379D+00 -6.61161D-01 -3.70093D-01 1.06404D+00 9.75677D-02 6.27670D-01 -4.39293D-01 -1.44090D-01 -1.95639D-01 1.30529D+00 45 2.57161D-01 -8.67772D-01 -1.08853D-01 1.22465D-01 1.41236D+00 -1.05845D+00 2.69791D-02 -1.20639D-01 6.37721D-02 -1.76854D+00 46 -6.53904D-02 4.81080D-01 6.50875D-02 -1.35683D+00 -2.14759D-01 -4.88405D-01 1.30570D+00 7.18062D-02 3.58374D-01 -4.13719D-01 47 3.45391D-02 -1.92400D-01 4.15994D-03 7.33750D-02 6.03652D-01 -1.78966D-01 -3.84598D-01 -1.75435D-01 4.01350D-03 -1.68781D-01 48 -3.43334D-02 1.61357D-01 -4.23665D-02 -6.10059D-01 -2.56962D-01 5.79608D-01 2.66641D-01 7.98954D-03 -2.40181D-01 -7.89898D-02 49 -1.50650D-01 4.02248D-01 2.68070D-02 -3.61081D-01 -2.48324D-01 -6.94215D-02 6.72470D-01 6.22574D-02 1.39134D-01 6.36045D-01 50 2.43181D-02 2.62320D-01 4.73709D-02 -7.20126D-01 -5.51439D-01 -2.61855D-01 6.74376D-01 1.08953D-01 1.59321D-01 -6.08849D-02 51 -4.27612D-02 2.62200D-01 1.17811D-02 -4.03782D-01 -3.27650D-01 -5.96386D-02 4.70911D-01 4.87399D-02 7.91103D-02 1.53430D-01 52 1.60466D-01 -4.23079D-01 1.03376D-01 -1.07125D+00 1.00862D+00 -3.82390D-01 8.87202D-01 -9.16297D-01 -2.09849D-01 -4.18072D+00 53 -2.72101D-01 1.89144D-01 1.40045D-01 1.74114D+00 2.98423D-01 3.72504D-01 -1.16645D+00 -1.18000D-01 -2.40357D-01 8.00821D+00 54 -3.34491D-01 5.69108D-01 3.21839D-02 7.77571D-01 -8.04042D-01 -1.25901D-01 -5.78558D-01 -1.64683D-02 -1.06044D-01 -3.22355D-01 55 -3.30442D-02 -1.01236D-01 8.59229D-03 2.95225D-01 2.67848D-01 -6.06370D-02 -2.71226D-01 -5.67174D-02 -2.59815D-02 -1.57395D-01 56 -2.09057D-01 1.81945D-01 -5.83316D-02 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1.01872D+01 -1.07705D+00 1.06049D+01 41 42 43 44 45 46 47 48 49 50 ----- ----- ----- ----- ----- 41 2.53003D+01 42 -1.05720D+00 1.84476D+01 43 1.49209D-01 -4.02731D-02 1.08764D+02 44 -1.61344D-02 5.28801D-02 -1.21560D+02 3.01557D+02 45 -1.83653D-01 2.99744D-02 -4.96573D+00 3.01757D+01 3.27568D+01 46 9.22739D-02 -8.13945D-02 1.13136D+00 -1.10162D+00 8.74115D-01 3.36655D+02 47 1.04611D-01 6.66891D-02 2.15731D-01 9.80195D-01 1.35160D+00 -3.25170D+01 5.64667D+01 48 -5.00576D-02 -5.19174D-02 1.46425D+00 6.72558D-01 -3.13587D+00 6.79245D+01 5.44293D+00 3.33371D+01 49 1.31914D-02 -1.53152D-02 -1.99656D-02 9.95911D-01 2.66575D-01 -3.21917D-01 -8.50575D-01 -6.64953D-01 4.73506D+02 50 -7.06994D-02 -5.43989D-02 2.39142D-01 -5.02741D-01 -7.12609D-02 3.77365D+00 -8.03865D-01 5.66331D-02 -1.47135D+02 1.01889D+02 51 4.57756D-02 8.69242D-02 5.56217D-02 1.32613D-01 1.93880D-01 8.87241D-01 -9.49125D-01 1.26295D+00 6.07150D+01 -1.06773D+00 52 -4.27639D-02 -7.86948D-02 -1.97148D-01 -2.30824D-02 -1.32566D-01 1.85569D-01 -2.05995D-02 1.01052D-01 3.74201D-01 2.28049D-01 53 -2.72431D-01 3.14077D+00 7.40442D-01 1.99170D-01 1.15119D+00 -2.40746D-01 1.39528D-01 5.41964D-02 -2.58604D-01 -1.31856D-01 54 3.41914D+00 -9.39802D+00 -5.92040D-02 3.21073D-01 -6.89796D-02 -2.16133D-01 -7.27169D-03 1.34149D-01 -2.97995D-01 -1.00913D-01 55 6.07548D+01 3.50488D+00 -2.29835D-02 2.41627D-01 -1.05269D-01 -4.68349D-01 5.91428D-02 -1.54410D-01 -1.59460D-01 8.47246D-02 56 -7.82248D+01 -2.40486D+00 1.67981D-01 -8.92127D-02 -2.82520D-01 3.50311D-01 -1.18995D-01 7.67822D-02 1.67288D-01 -2.63318D-02 57 -1.17412D+01 -1.16870D+01 -2.29603D-01 2.97516D-01 1.89308D-01 -3.73384D-02 -9.23966D-02 -3.14355D-02 -1.14973D-01 8.32150D-02 51 52 53 54 55 56 57 ----- ----- ----- ----- ----- 51 2.10345D+01 52 8.89992D-02 2.93424D+02 53 -2.16014D-01 2.23863D+01 5.68404D+01 54 -3.09158D-01 -9.28533D+01 -1.20576D+01 1.02576D+02 55 -6.93520D-02 4.62526D-01 -9.46488D-01 1.36179D+00 2.01179D+02 56 8.39263D-02 6.10821D-01 3.91510D-01 -2.21495D+00 -2.47090D+02 3.27650D+02 57 6.12237D-02 6.57901D-02 7.80088D-01 3.13408D-01 -1.30134D+01 5.82293D+00 5.47584D+01 ------------------------------------------------- NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES ------------------------------------------------- (Frequencies expressed in cm-1) 1 2 3 4 5 6 Frequency -90.17 -56.51 -48.65 16.25 49.94 55.77 1 0.03224 -0.00964 -0.01579 -0.05710 0.00648 -0.07838 2 -0.00420 0.02034 -0.06393 -0.00267 -0.03343 0.01209 3 0.00237 -0.01620 0.09587 -0.06109 -0.07432 0.03700 4 0.05006 -0.01735 -0.01539 -0.04132 -0.00172 -0.05965 5 0.00502 0.01478 -0.06205 0.00555 -0.03718 0.02323 6 0.00620 0.00784 0.07311 -0.06224 -0.05024 0.02763 7 0.04592 -0.01798 -0.01323 -0.03034 -0.00775 -0.05817 8 0.01842 0.01181 -0.06417 0.02955 -0.04775 0.04135 9 0.01658 0.01596 0.06136 -0.10707 -0.02926 0.02731 10 0.06788 -0.02275 -0.01628 -0.03292 -0.00329 -0.03946 11 -0.00400 0.01257 -0.05597 -0.01518 -0.03494 0.01361 12 -0.00057 0.02723 0.05784 -0.01347 -0.04987 0.01506 13 0.06824 -0.01544 -0.01805 -0.04707 0.00314 -0.03746 14 -0.01538 0.01537 -0.05424 -0.04853 -0.03206 -0.01100 15 0.00151 -0.00056 0.06304 0.02855 -0.07633 -0.00451 16 0.07107 -0.00996 -0.01349 -0.03619 0.00694 -0.00586 17 -0.01974 0.01112 -0.05074 -0.07187 -0.03542 -0.02352 18 0.00555 0.00355 0.04803 0.06446 -0.08017 -0.02855 19 0.07302 -0.00998 -0.00785 -0.01364 0.00742 0.02652 20 -0.01956 0.00349 -0.04323 -0.05701 -0.04101 -0.00544 21 0.01244 0.03898 0.02590 0.05027 -0.06151 -0.03822 22 0.07094 -0.00567 -0.00400 -0.00433 0.01962 0.06350 23 -0.02336 -0.00096 -0.03566 -0.07685 -0.03823 -0.01046 24 0.01984 0.03999 0.00784 0.07259 -0.08146 -0.07593 25 0.07356 -0.01726 -0.00678 -0.00191 -0.00090 0.02385 26 -0.01212 -0.00022 -0.04274 -0.02349 -0.04631 0.01986 27 0.01486 0.06986 0.02170 0.01271 -0.02245 -0.00980 28 0.07051 -0.01377 0.00038 0.01759 0.00179 0.05994 29 -0.01518 -0.00501 -0.03348 -0.00883 -0.05442 0.04068 30 0.03174 0.10550 0.00197 -0.00254 0.01276 -0.00934 31 0.06476 -0.01599 0.00185 0.02771 -0.01606 0.05182 32 -0.01914 0.00797 -0.03396 0.01149 -0.05637 0.06036 33 0.03476 0.11037 -0.00243 -0.02103 0.04917 0.01137 34 0.06709 -0.01029 0.00357 0.02218 0.01936 0.09568 35 -0.02205 -0.02718 -0.02459 -0.01520 -0.06009 0.03615 36 0.03720 0.12597 -0.01057 0.00161 0.00744 -0.02657 37 0.07455 -0.02661 -0.00993 -0.00456 -0.01600 -0.01860 38 -0.00124 0.01230 -0.05225 -0.00043 -0.04126 0.02573 39 0.00220 0.06145 0.03476 -0.01574 -0.01490 0.02130 40 0.08359 -0.04594 -0.00194 0.03819 -0.05588 -0.05128 41 0.00711 0.03531 -0.07128 0.01745 -0.02566 0.01695 42 0.00377 0.07054 0.02804 -0.01431 -0.00519 0.02299 43 0.06190 -0.01154 -0.02141 -0.06636 0.00463 -0.06135 44 -0.01898 0.02020 -0.05766 -0.05786 -0.02932 -0.02213 45 0.00034 -0.02784 0.07935 0.03031 -0.09682 -0.00518 46 0.07131 -0.00512 -0.01404 -0.04507 0.01306 -0.00353 47 -0.02300 0.01173 -0.05245 -0.09995 -0.03111 -0.04333 48 0.00622 -0.02072 0.05056 0.09517 -0.10599 -0.04794 49 0.07071 -0.00119 -0.00503 -0.01465 0.02381 0.05866 50 -0.02320 0.00378 -0.03692 -0.09855 -0.03456 -0.02880 51 0.02471 0.01481 0.01304 0.09400 -0.10805 -0.09454 52 0.07279 -0.02106 -0.01183 -0.01716 -0.00392 -0.00878 53 -0.00187 0.00435 -0.04051 0.01692 -0.05500 0.04800 54 -0.00364 0.07279 0.03324 -0.04112 0.01076 0.05166 55 0.07779 -0.04023 0.00364 0.04900 -0.06095 -0.02995 56 0.00258 0.03791 -0.06574 0.02655 -0.03167 0.03264 57 0.00337 0.09262 0.01491 -0.02104 0.01915 0.03631 7 8 9 10 11 12 Frequency 74.73 104.25 111.69 127.16 177.10 191.05 1 0.05620 0.01019 0.03429 0.03735 0.07006 0.06075 2 0.01785 0.01168 0.00245 -0.02430 -0.01120 0.01122 3 -0.11890 -0.09457 -0.04069 0.08863 -0.00040 0.01596 4 0.02961 -0.01270 0.02317 0.03108 0.00643 0.01975 5 -0.00285 -0.00805 -0.00479 -0.01772 -0.04311 -0.00944 6 -0.02025 0.00990 -0.02413 -0.00847 -0.00215 -0.00341 7 0.01716 -0.03800 0.03677 0.04510 0.00372 0.01273 8 -0.02016 -0.03210 -0.00148 -0.03139 -0.11433 -0.06168 9 0.04606 0.13015 -0.08653 -0.08568 -0.02131 0.01989 10 0.01358 -0.01169 -0.00095 0.01183 -0.04425 -0.00544 11 -0.00430 -0.00403 -0.01292 0.00087 -0.01031 0.02387 12 0.01923 -0.00330 0.05784 -0.02650 0.01584 -0.04548 13 0.01202 -0.00616 -0.01120 0.02203 -0.03159 -0.03253 14 0.00006 -0.00216 -0.01450 0.01771 0.01041 -0.00200 15 0.02096 -0.02565 0.09506 -0.05569 -0.02674 0.05804 16 0.00488 -0.00450 -0.00607 0.01652 -0.03091 -0.02563 17 -0.00562 -0.00604 -0.00523 0.01213 0.01065 -0.01933 18 0.04692 -0.01854 0.06975 -0.03887 -0.03771 0.07810 19 0.00580 -0.00634 0.00540 0.00044 -0.03235 -0.00267 20 -0.00299 -0.01159 0.01663 -0.00771 -0.00237 0.01074 21 0.03582 0.00090 -0.00602 0.01118 0.00607 -0.01283 22 0.00375 -0.00879 0.02434 -0.01348 -0.01265 -0.00125 23 -0.00711 -0.01694 0.06918 -0.02732 -0.00301 -0.00262 24 0.04583 0.01368 -0.12249 0.06298 -0.02020 0.00904 25 0.00921 -0.00363 -0.00146 0.00333 -0.04650 0.01744 26 0.00258 -0.00458 0.00123 -0.00555 -0.01523 0.04368 27 0.01983 -0.00461 0.01771 0.00343 0.06281 -0.09734 28 0.01976 0.01166 0.00591 0.02683 0.00424 0.01855 29 0.01853 0.00588 0.00767 0.01169 0.02915 0.01931 30 -0.02513 -0.01031 0.00483 -0.01364 0.02073 0.00291 31 -0.00043 0.06436 0.03171 0.06122 0.00562 -0.01113 32 -0.01455 0.07222 0.03612 0.05944 0.06705 0.04149 33 0.00986 -0.10813 -0.04573 -0.07698 0.03006 0.07418 34 0.04741 -0.02755 -0.02038 0.01273 0.06377 0.05232 35 0.06949 -0.05163 -0.02162 -0.01744 0.04221 -0.02867 36 -0.09876 0.07804 0.05449 0.02710 -0.02989 0.03941 37 -0.01004 -0.00544 -0.00470 -0.01844 -0.02603 -0.00624 38 -0.01622 0.00063 -0.01389 -0.00939 0.00626 0.03094 39 0.05806 -0.00949 0.03882 0.01633 0.00807 -0.07524 40 -0.08060 0.01043 -0.00419 -0.10659 0.10436 -0.06394 41 -0.02216 -0.01632 -0.03991 0.00794 0.05634 -0.00008 42 0.06628 -0.01693 0.03283 0.03777 0.00463 -0.08281 43 0.01795 -0.00415 -0.01507 0.03176 -0.01748 -0.06291 44 0.00452 0.00008 -0.01848 0.02556 0.02058 -0.02245 45 0.00365 -0.03801 0.11719 -0.08687 -0.05483 0.12572 46 0.00000 -0.00386 -0.00597 0.01984 -0.02225 -0.04596 47 -0.01084 -0.00788 -0.00164 0.01835 0.01824 -0.05297 48 0.06706 -0.02261 0.06950 -0.05244 -0.07452 0.15897 49 0.00089 -0.00483 0.03370 -0.00963 -0.00220 -0.02431 50 -0.01242 -0.01091 0.08900 -0.02202 0.00534 -0.04153 51 0.05419 -0.00252 -0.14307 0.04627 -0.08460 0.08967 52 0.00949 -0.00956 -0.00547 0.00358 -0.05893 0.00447 53 -0.03245 0.01160 -0.00572 -0.03538 0.02222 0.04403 54 0.10317 -0.01652 0.04168 0.06988 -0.07051 -0.04339 55 -0.08699 0.05358 0.01530 -0.06596 0.13099 -0.07688 56 -0.02916 0.01835 -0.02355 0.03527 0.07966 -0.01062 57 0.09497 -0.02289 0.02320 0.10170 -0.02523 -0.08182 13 14 15 16 17 18 Frequency 217.21 280.48 339.95 343.85 388.14 412.86 1 -0.01076 0.04737 -0.02891 -0.08453 0.00302 -0.01080 2 0.00340 0.03195 -0.01999 -0.11953 0.03392 -0.01278 3 -0.02707 0.00240 -0.02547 -0.02766 0.03415 -0.00728 4 -0.01096 -0.01744 -0.04624 -0.00982 -0.02916 0.00025 5 0.00075 -0.00093 -0.03099 -0.07669 0.01770 -0.00933 6 0.00684 0.00857 -0.00128 -0.03282 -0.03098 0.00084 7 0.00175 -0.01385 -0.04452 -0.01291 -0.04102 0.00293 8 0.02019 -0.06487 -0.05964 -0.03634 -0.04122 0.00645 9 -0.04494 -0.02764 -0.02549 -0.00131 -0.00366 0.00008 10 -0.02080 -0.05061 -0.04259 0.03946 -0.01903 -0.00137 11 -0.01746 0.01566 -0.00988 -0.05637 0.02751 -0.00474 12 0.08543 0.04510 0.03060 -0.06642 -0.06608 0.00286 13 0.00400 -0.04834 -0.03488 0.03424 -0.00699 -0.00523 14 0.01627 -0.00232 0.03788 -0.01371 0.05124 0.03031 15 -0.00675 0.00969 0.04537 -0.01532 -0.10758 0.02605 16 0.01061 -0.00411 0.02413 -0.00726 -0.02390 -0.01325 17 0.04289 -0.01271 0.05408 0.01531 -0.01439 0.05110 18 -0.07170 -0.04141 -0.03047 0.02280 0.09073 -0.00899 19 -0.00179 0.05120 0.04660 0.01683 0.01038 0.00177 20 0.02608 0.00976 0.05689 0.04210 0.00051 0.04819 21 -0.02208 -0.01818 -0.01321 0.00891 0.08449 0.01438 22 -0.01949 0.12092 -0.04415 0.03723 0.02003 0.08289 23 -0.00355 -0.05660 0.09527 0.03505 0.05576 -0.02544 24 0.05533 0.02015 0.05001 0.01168 -0.00694 0.07294 25 -0.00106 0.04946 0.05292 0.02206 0.01650 -0.01518 26 0.02516 0.05633 -0.00634 0.05494 -0.00631 -0.00017 27 -0.02917 -0.01879 -0.03022 -0.01188 0.04108 0.00115 28 0.00694 -0.01231 0.05187 -0.01141 0.02785 -0.03688 29 0.02639 0.02257 -0.04332 0.05914 -0.00510 -0.02474 30 0.01029 -0.00372 -0.01275 0.01098 0.01868 -0.02609 31 -0.00233 -0.01468 0.04513 -0.01640 0.03619 -0.04266 32 0.04799 -0.05404 -0.07993 0.05211 -0.04920 0.02518 33 0.04215 -0.02288 -0.01347 0.02191 -0.00453 -0.00859 34 0.03972 -0.09746 0.03601 -0.04088 -0.00046 0.02871 35 0.00724 0.04760 -0.04200 0.06624 0.02566 -0.06871 36 0.01385 0.01958 -0.00667 0.02604 0.00700 -0.02235 37 -0.00648 0.00589 0.00536 0.04748 -0.00778 -0.00130 38 -0.01424 0.04327 0.00919 -0.01587 0.01044 -0.01033 39 0.01664 0.01504 -0.00446 -0.00291 0.00576 -0.00602 40 0.02362 -0.00016 -0.00528 0.00252 0.00637 -0.00208 41 -0.16532 -0.00143 0.04291 0.00235 -0.08279 0.00804 42 -0.03675 0.00368 0.00762 0.01368 -0.02390 -0.00131 43 0.02711 -0.07136 -0.02750 0.08461 0.02402 0.01049 44 0.03005 -0.01233 0.03520 0.00429 0.07796 0.03091 45 -0.03775 0.00805 0.09524 0.01303 -0.22492 0.08745 46 0.02416 0.00170 0.02198 -0.01156 -0.02865 -0.04582 47 0.06447 -0.04691 0.01286 0.01503 -0.05593 0.00186 48 -0.12566 -0.07877 -0.04670 0.04690 0.09255 0.12715 49 -0.02831 0.07958 -0.02722 0.02009 0.07020 0.21998 50 -0.01971 -0.15073 0.15285 0.00203 0.13890 0.12922 51 0.08519 0.07410 0.10337 0.06056 -0.17987 -0.65119 52 -0.01318 0.00867 0.00889 0.05895 -0.00827 -0.00389 53 0.03442 0.10554 0.07055 -0.03821 0.02537 -0.00940 54 0.01075 0.03801 0.02041 0.02193 0.00638 -0.01134 55 0.00089 0.00781 0.05581 -0.00923 -0.03777 -0.04144 56 -0.17413 0.00603 0.08706 -0.00872 -0.11057 -0.02288 57 -0.16615 -0.01531 0.06120 0.04046 -0.12138 0.00397 19 20 21 22 23 24 Frequency 437.01 478.59 481.76 529.74 558.83 623.85 1 0.00578 -0.01315 0.00589 -0.01615 -0.01192 0.00096 2 0.00024 -0.02028 0.01987 -0.08021 0.04234 -0.04546 3 -0.00249 -0.01076 0.00212 -0.03566 -0.00925 0.00217 4 0.00504 0.00917 -0.01582 0.03905 -0.04619 0.03641 5 0.00144 -0.01089 0.00754 -0.04483 0.01365 -0.01577 6 0.00312 -0.00135 0.00786 0.04998 0.02611 -0.01964 7 0.00620 0.00932 -0.02442 0.06824 -0.04775 0.04465 8 -0.00142 0.00382 -0.02753 0.04669 -0.05413 0.03320 9 -0.00047 0.00710 -0.01335 0.00413 -0.02952 0.02166 10 0.00909 0.00708 -0.00328 -0.04947 0.02410 -0.04884 11 0.00174 0.00869 -0.00885 -0.00686 -0.00337 0.03724 12 -0.00438 -0.02057 0.03511 0.12525 0.06852 -0.02915 13 -0.00497 -0.01587 0.02164 -0.00329 0.06884 -0.07613 14 -0.04849 0.01101 -0.02426 0.03902 -0.02754 0.01836 15 0.03006 0.07335 -0.02491 -0.06103 0.00502 -0.02165 16 0.03223 0.01088 0.01209 -0.01336 0.10278 0.06539 17 -0.03797 0.04461 -0.03503 -0.01781 -0.03549 -0.06052 18 -0.04931 -0.04464 0.00889 0.05384 0.02186 -0.03008 19 0.00801 -0.00575 0.00696 -0.01578 0.04387 0.09828 20 -0.04366 0.00630 -0.01421 -0.02502 -0.04954 -0.01970 21 -0.04817 0.03611 -0.01546 0.04805 0.05921 -0.02700 22 -0.09780 0.04145 -0.04000 0.00202 0.00356 0.00373 23 -0.02298 0.00313 0.00442 -0.00484 0.02697 0.05297 24 0.02672 -0.00604 0.00193 -0.01238 -0.00080 0.02198 25 0.01602 -0.04037 0.02858 0.00970 0.01482 0.03023 26 0.00869 -0.05629 0.02089 0.01472 -0.03814 -0.04597 27 -0.00234 0.11324 -0.04158 -0.03869 0.02620 0.04493 28 0.03903 0.00188 -0.00167 0.02299 -0.04160 -0.02590 29 0.03697 -0.01666 0.01265 0.00876 -0.01052 -0.02437 30 0.03274 0.05457 -0.03779 -0.00888 0.00031 -0.00876 31 0.04352 0.04682 -0.01382 0.01453 -0.04385 -0.03246 32 -0.02941 -0.01648 0.02348 -0.03213 0.07230 0.06450 33 0.01442 -0.02221 0.00289 0.00548 0.01517 0.01290 34 -0.04422 0.00264 -0.00535 -0.00650 -0.02360 -0.02898 35 0.09676 0.04243 -0.02552 0.00936 -0.00480 -0.01718 36 0.02871 -0.00571 0.00626 0.01106 -0.03007 -0.02872 37 0.00688 -0.00780 0.03422 -0.04326 0.03720 -0.05287 38 0.01416 0.00795 0.00792 0.02977 0.00117 0.02752 39 -0.01380 -0.05745 0.02682 -0.02315 -0.03443 0.02205 40 -0.01621 -0.03418 0.04988 -0.02104 -0.05378 0.01184 41 -0.00614 0.01513 0.05454 0.05066 0.01513 -0.01491 42 -0.02165 -0.07735 0.04381 -0.05561 -0.05986 0.00376 43 -0.06329 -0.02696 0.02716 0.02528 0.06600 -0.20274 44 -0.08394 -0.00327 -0.01517 0.07115 -0.02180 -0.04582 45 0.11795 0.16053 -0.08279 -0.26058 -0.07823 0.01770 46 -0.00481 0.03318 0.00970 0.02548 0.14950 -0.00311 47 -0.07829 0.07223 -0.03161 0.02590 0.03062 -0.26303 48 0.09889 -0.13748 0.01907 -0.11213 -0.16857 0.18475 49 0.06520 0.00241 -0.00904 0.02215 0.03912 0.02238 50 0.26777 -0.07544 0.07515 0.02308 0.11387 0.13621 51 -0.48282 0.08455 -0.04259 -0.10280 -0.02682 0.13678 52 0.01079 -0.01793 0.03173 -0.05519 0.03167 -0.05913 53 0.00416 -0.03034 0.02113 0.11751 0.00047 0.08603 54 -0.00801 -0.09938 0.02332 -0.04216 -0.04806 0.01769 55 0.03658 -0.39604 -0.63479 -0.04321 0.10101 -0.01908 56 0.03404 -0.26588 -0.47511 0.03153 0.12978 -0.03175 57 -0.01092 -0.12357 -0.04962 -0.03255 0.03911 -0.09699 25 26 27 28 29 30 Frequency 640.25 687.92 723.00 746.67 800.00 812.76 1 -0.04527 0.06156 0.02254 0.04454 -0.01909 -0.00377 2 0.00003 0.02707 0.01202 0.01294 0.00341 0.00985 3 -0.01143 -0.00221 0.01163 0.01134 0.04806 -0.03923 4 -0.01236 -0.02577 -0.00617 -0.01724 0.03750 -0.01945 5 0.00825 -0.01597 -0.00329 -0.01597 0.03491 -0.00781 6 0.01019 0.05001 -0.01748 -0.01284 -0.16015 0.13307 7 -0.01665 -0.01736 -0.01918 -0.03374 -0.00477 0.01352 8 -0.04828 0.05161 0.02277 0.04251 -0.01626 -0.00475 9 -0.01751 -0.01402 0.00653 0.00366 0.04734 -0.03789 10 0.01402 -0.01774 -0.01236 -0.01982 -0.00099 0.02625 11 0.02814 -0.08208 -0.02712 -0.04427 -0.02148 0.01974 12 0.05055 0.05124 -0.01161 -0.02284 0.07854 -0.06457 13 0.06914 0.01181 0.00135 -0.01152 0.02561 0.01484 14 0.08860 -0.06588 0.01929 0.04497 -0.06387 -0.02952 15 -0.01582 -0.07011 0.00988 0.02945 0.01619 -0.01861 16 0.08330 -0.07785 -0.00757 0.03610 -0.00742 0.00334 17 0.04529 -0.01708 -0.02666 0.03914 -0.01468 -0.02606 18 0.03379 -0.03398 0.11617 -0.04643 -0.01860 0.01878 19 -0.00322 0.00914 0.04129 -0.02053 0.00323 0.01249 20 0.00569 0.05206 0.06005 -0.03946 0.01802 0.01551 21 -0.07909 -0.03002 -0.14615 0.10284 -0.01963 -0.03225 22 0.00108 0.02577 0.01227 0.02263 0.01614 0.01485 23 -0.05834 0.05419 -0.00641 0.00647 0.02759 0.02395 24 -0.01970 0.02112 0.04565 -0.01383 0.02125 0.02361 25 -0.03332 -0.00377 -0.00763 0.01536 -0.03040 -0.04060 26 -0.03101 -0.02399 -0.05779 -0.05069 -0.00923 -0.01674 27 0.00944 0.02894 -0.01494 -0.06665 0.05298 0.07305 28 0.00697 -0.00711 0.00352 0.06653 0.03237 0.04708 29 0.00277 -0.01127 -0.02802 0.01629 0.06611 0.08734 30 0.00575 0.02797 0.02986 -0.07457 -0.07756 -0.10955 31 0.01657 0.01862 0.03509 0.02692 -0.02520 -0.03697 32 -0.00891 0.00723 0.02766 0.02629 -0.03370 -0.03855 33 0.00073 -0.00050 0.01645 0.06698 0.00631 0.01063 34 -0.01021 -0.00233 -0.03601 -0.07075 0.01211 0.01218 35 0.01456 0.01448 0.02696 0.01392 -0.01473 -0.02016 36 0.00654 -0.00536 -0.01443 0.00690 0.03585 0.04852 37 -0.05794 0.05081 -0.05438 -0.06164 -0.03426 -0.05118 38 -0.00913 -0.05214 -0.06473 -0.09447 -0.01025 -0.00236 39 0.00565 -0.03184 -0.01187 -0.02590 0.01887 0.00692 40 0.00462 -0.02535 0.01288 0.01963 -0.01187 0.00230 41 0.00973 0.02181 0.01276 0.01183 0.01659 -0.00298 42 -0.00962 -0.03974 0.00187 0.01644 -0.03993 -0.00716 43 0.05353 0.06949 0.05636 0.02164 0.06796 -0.04577 44 0.07492 -0.04241 0.05751 0.05615 -0.03009 -0.06847 45 0.02949 -0.01348 -0.11585 0.06758 -0.11989 0.07747 46 -0.04063 -0.18056 0.10698 0.01069 -0.01260 0.03320 47 -0.06423 -0.16531 0.10955 -0.01931 -0.00071 0.01508 48 0.56902 0.38256 -0.36030 0.04539 0.01470 -0.10161 49 -0.03954 0.00161 0.02643 0.01036 0.01156 0.01388 50 -0.13661 0.00604 0.00144 -0.02217 0.01205 0.01921 51 0.07210 0.09575 -0.05604 -0.00435 0.02307 0.02373 52 -0.07070 0.04578 -0.06009 -0.06630 -0.05840 -0.05731 53 -0.02372 -0.05831 -0.07782 -0.10083 -0.00844 -0.08127 54 -0.03502 -0.04950 -0.03347 -0.03790 -0.04674 -0.03144 55 -0.01230 -0.01656 -0.02093 -0.01232 0.01068 0.01308 56 -0.00235 0.01937 -0.01451 -0.01423 0.03260 0.00903 57 -0.03504 0.09249 0.01687 0.05130 -0.01978 -0.06677 31 32 33 34 35 36 Frequency 841.56 849.10 928.98 967.41 994.55 1082.55 1 -0.05162 0.08450 0.04630 0.01439 0.02323 -0.02553 2 0.02804 -0.02950 -0.03197 -0.01047 -0.02645 0.03901 3 -0.00875 0.01231 0.00122 0.00940 0.00019 0.00101 4 0.02721 -0.03782 -0.02677 -0.00322 -0.00474 0.01685 5 0.04443 -0.05576 -0.03378 -0.01181 -0.00950 0.01239 6 0.02501 -0.02016 0.00342 -0.04082 -0.00622 0.00560 7 0.03485 -0.07190 -0.04449 -0.01658 -0.02656 0.02598 8 -0.04217 0.06693 0.02770 0.00952 0.01275 -0.01009 9 -0.00379 -0.00184 -0.00878 0.00653 -0.00012 0.00352 10 0.02758 -0.01541 0.02739 -0.00387 -0.00647 -0.01842 11 0.01910 -0.03866 0.00150 0.00137 0.02347 -0.08258 12 -0.00341 -0.02237 -0.03478 0.05438 0.02268 -0.01330 13 0.03785 0.01565 0.06679 0.04584 0.01836 0.03225 14 -0.08497 0.01442 -0.07906 0.00450 -0.04148 0.01768 15 -0.00512 0.01435 0.02575 -0.12648 0.01703 0.00255 16 0.00288 0.09176 -0.01648 -0.00161 0.02619 -0.06731 17 -0.03008 -0.01374 0.02276 -0.00275 -0.00565 0.00850 18 -0.03555 0.00968 -0.00767 0.04079 -0.00132 -0.00591 19 -0.01993 0.01321 -0.01712 -0.01297 -0.02574 0.06823 20 -0.00064 -0.02375 0.01180 -0.00166 0.00566 -0.02085 21 0.03664 0.00759 -0.00130 0.00664 -0.01404 0.01062 22 0.04825 0.00142 0.00002 0.00605 0.01648 -0.02008 23 0.06690 0.00185 -0.00157 0.00664 0.02288 -0.03426 24 0.03011 -0.00164 -0.00013 0.00247 0.01289 -0.01814 25 -0.01980 -0.01533 0.00961 -0.01244 -0.04134 0.05987 26 0.02214 0.05000 0.01635 0.00513 -0.01400 -0.02630 27 -0.10081 -0.01952 0.01206 -0.00180 0.01347 0.01660 28 -0.02835 -0.05259 0.01553 0.00979 0.01279 0.00023 29 -0.02740 0.04232 -0.04525 -0.01131 -0.00405 -0.00204 30 0.06908 0.04841 -0.01047 -0.00361 -0.00927 0.00382 31 0.01932 -0.05719 0.04778 0.00952 0.00615 -0.04506 32 -0.00750 -0.04385 0.01751 0.00275 -0.00308 0.00543 33 -0.02376 -0.07178 0.03415 0.00812 0.00882 -0.02178 34 0.01639 0.08109 -0.04503 -0.00944 -0.00510 0.01671 35 0.02419 0.02168 -0.03341 -0.00452 -0.00080 0.01620 36 -0.00432 0.04044 -0.04426 -0.00751 -0.00149 0.01678 37 -0.13590 -0.05373 -0.06447 -0.01229 -0.00989 -0.06482 38 -0.03805 -0.01188 0.10459 0.02740 0.09121 0.03033 39 -0.00141 0.01357 0.09617 -0.01646 -0.18753 -0.05388 40 0.02309 0.00685 -0.00468 0.00071 0.00139 -0.00244 41 0.01384 0.01036 0.00902 -0.00408 -0.04013 -0.00178 42 0.01501 -0.00837 -0.03076 0.01693 0.12169 0.03201 43 -0.02806 0.01906 0.17347 -0.22547 0.01192 0.49110 44 -0.11801 0.01563 -0.02085 -0.21026 -0.02464 0.21058 45 -0.00206 0.00556 -0.06168 0.72183 -0.20283 0.25169 46 -0.00624 0.09044 -0.01864 0.04602 0.01861 -0.07080 47 -0.02251 -0.02425 0.15221 0.11803 0.04924 -0.10834 48 0.01937 0.01023 0.07934 -0.12153 0.07253 -0.05983 49 0.03303 0.00938 -0.00779 -0.00178 -0.00203 0.04501 50 0.01819 0.02790 -0.02960 -0.02004 -0.04170 0.17445 51 0.01656 0.01359 -0.01381 -0.00998 -0.01738 0.07097 52 -0.14050 -0.05821 -0.06808 -0.00833 0.02067 -0.05105 53 -0.10865 -0.00783 0.22867 0.03758 0.08813 0.19928 54 -0.03288 -0.00628 0.10676 -0.00214 -0.09828 0.01835 55 -0.01396 -0.01614 0.02201 -0.00201 0.01878 0.00260 56 -0.01022 -0.00682 0.04348 -0.00304 -0.01902 0.01216 57 -0.06871 -0.04471 -0.27321 -0.02602 0.00385 -0.13616 37 38 39 40 41 42 Frequency 1161.15 1164.17 1203.91 1258.73 1263.54 1297.00 1 0.02152 -0.00375 0.02453 -0.00297 -0.01821 0.01582 2 -0.03586 0.01201 -0.05293 0.00523 0.05027 -0.06473 3 -0.00144 0.00085 -0.00316 0.00029 0.00494 -0.00771 4 -0.00398 -0.01151 -0.00518 0.00818 -0.02630 0.05111 5 -0.00923 -0.00355 0.00420 0.01091 -0.06243 0.09645 6 -0.00417 0.00062 -0.00329 0.00004 -0.01468 0.02318 7 -0.04313 0.02048 -0.04566 0.00174 0.04630 -0.04429 8 0.00775 -0.00011 0.00344 -0.00254 0.00447 -0.00765 9 -0.00668 0.00339 -0.00826 0.00111 0.00929 -0.00909 10 0.05402 -0.01696 0.05980 -0.01442 -0.01707 -0.06759 11 0.08862 -0.00116 0.11197 -0.04471 -0.02728 0.01171 12 0.04232 -0.01638 0.03373 0.01761 -0.00158 -0.01793 13 0.00135 -0.00272 0.01781 -0.00912 -0.05061 0.02525 14 -0.00404 -0.05049 0.02416 0.00066 0.01196 0.03119 15 0.00195 -0.01030 0.01194 -0.00366 -0.00821 0.01408 16 -0.07825 -0.01719 -0.07277 0.00493 0.01268 -0.01701 17 0.03008 0.06866 -0.00800 0.00962 0.00400 -0.05713 18 -0.00557 0.01418 -0.01692 0.00319 0.00517 -0.02006 19 0.08255 0.02979 -0.01731 0.01379 -0.02040 -0.03386 20 -0.02101 -0.00425 -0.03353 0.04691 -0.12642 -0.02458 21 0.00884 0.00547 -0.01221 0.02261 -0.05201 -0.01376 22 -0.01088 -0.00175 0.01986 -0.02173 0.04926 0.01854 23 -0.04788 -0.01981 0.03224 -0.01478 0.03766 0.00338 24 -0.01832 -0.00771 0.01760 -0.01192 0.02756 0.00598 25 0.02230 0.05420 -0.00293 0.06450 -0.08260 0.04155 26 0.07084 -0.08780 -0.15166 -0.03012 -0.01038 -0.02948 27 0.02782 -0.01682 -0.07310 0.00484 -0.03921 0.00111 28 0.01828 0.02475 0.00513 -0.03541 0.00390 -0.08355 29 -0.02783 -0.01599 0.00352 0.01130 0.00129 0.09372 30 -0.00114 0.00299 -0.00112 -0.01144 -0.00091 0.01171 31 -0.00866 -0.06471 -0.03907 0.00618 0.01225 0.05691 32 0.00971 0.01124 0.00230 -0.00308 -0.00490 -0.01997 33 0.00011 -0.02859 -0.01956 -0.00062 0.00374 0.01867 34 -0.00537 0.02022 0.01794 0.00959 -0.00230 -0.00210 35 -0.00869 0.04304 0.04575 0.00671 0.00161 -0.03849 36 -0.00796 0.03554 0.03741 0.00954 0.00068 -0.02491 37 -0.04454 -0.00905 0.03371 0.01165 0.05216 0.01827 38 -0.01301 -0.02683 0.02510 0.00062 0.05391 -0.03562 39 -0.02260 -0.00271 0.03495 -0.02135 0.03143 -0.00309 40 0.00580 0.00584 -0.00035 -0.01972 -0.00615 -0.00433 41 -0.00374 0.00008 0.00296 0.02855 0.00557 -0.00187 42 -0.00165 -0.00596 0.00150 0.03351 0.00936 0.00377 43 -0.03407 -0.27661 0.09839 -0.17197 0.17046 0.06445 44 -0.01185 -0.17308 0.06284 -0.07008 0.11458 0.04661 45 -0.04916 -0.13929 0.05246 -0.07585 0.04576 0.07434 46 -0.08058 -0.00175 -0.07950 0.00933 0.01093 -0.00404 47 0.12160 0.54776 -0.21598 0.06388 0.30881 0.31608 48 0.02726 0.18702 -0.08832 0.02658 0.10542 0.08580 49 0.11689 0.03213 -0.00896 -0.05390 0.10431 0.08129 50 0.36898 0.08868 -0.06239 -0.12230 0.22846 0.21118 51 0.16439 0.03867 -0.02669 -0.06243 0.11450 0.09361 52 -0.05291 -0.00192 0.06574 0.13135 0.05656 -0.00508 53 -0.45245 0.28830 -0.01793 -0.41950 -0.23442 0.08937 54 -0.15223 0.09157 0.10720 0.16354 -0.01941 -0.02792 55 -0.00708 -0.02090 0.01094 0.05081 0.00696 0.01920 56 -0.01372 -0.02206 0.01655 0.11165 0.02318 0.00790 57 0.07164 0.08932 -0.09126 -0.69036 -0.15526 -0.00304 43 44 45 46 47 48 Frequency 1322.01 1365.00 1385.74 1421.43 1444.83 1519.88 1 0.00012 -0.00419 0.00960 0.00894 0.00728 0.03206 2 0.00618 0.01768 -0.04425 -0.03588 -0.01665 -0.05248 3 0.00117 0.00195 -0.00512 -0.00414 -0.00160 -0.00204 4 -0.00287 -0.01296 0.04298 0.04925 -0.03156 -0.13885 5 0.00990 -0.02387 0.08013 0.08861 -0.00290 0.07364 6 0.00038 -0.00466 0.02018 0.02336 -0.00574 -0.01769 7 -0.00863 0.01441 -0.01875 -0.04584 0.01715 0.08821 8 -0.00405 0.00270 -0.00592 -0.01075 0.00214 -0.00638 9 -0.00201 0.00292 -0.00441 -0.01035 0.00408 0.01839 10 0.06760 0.01537 -0.09677 0.02370 -0.02397 -0.05932 11 -0.05559 -0.02226 -0.02230 -0.10091 0.10033 0.01164 12 0.00735 -0.00883 -0.02284 -0.00712 0.00535 -0.01254 13 0.02524 0.01007 -0.01660 0.00872 -0.01125 0.04634 14 0.04303 -0.00892 -0.05872 0.06582 -0.01568 -0.02834 15 0.01600 -0.00127 -0.01974 0.01708 -0.00501 0.00500 16 -0.01682 -0.00787 0.06399 -0.02237 0.01890 0.00353 17 0.01623 0.03411 0.01691 -0.01833 -0.05291 0.06910 18 0.00185 0.00742 0.01761 -0.00759 -0.01274 0.02269 19 -0.01737 0.03252 0.00727 -0.03698 -0.01027 -0.02501 20 0.00354 0.03324 0.09149 -0.07126 0.02452 -0.02975 21 -0.00303 0.02174 0.03787 -0.03818 0.00381 -0.01763 22 0.02255 -0.00849 0.00157 0.01466 0.00013 0.00633 23 -0.03477 -0.02368 -0.04462 0.03997 -0.00134 -0.00098 24 -0.00655 -0.01104 -0.01676 0.01939 -0.00032 0.00120 25 -0.09086 0.00427 -0.09064 0.01938 -0.02848 0.02079 26 0.01049 -0.05709 -0.02960 0.04509 0.06333 -0.00371 27 -0.01402 -0.04412 -0.04548 0.02222 0.01920 0.00116 28 -0.00380 -0.05829 0.03451 0.08747 0.02462 0.05931 29 -0.00123 0.02934 -0.05943 -0.06770 -0.06957 0.05427 30 -0.00658 -0.01301 -0.02132 0.00997 -0.02790 0.06315 31 0.02226 0.03313 -0.01650 -0.06240 -0.01199 -0.03065 32 -0.00657 -0.01259 0.00600 0.02036 0.00845 0.00141 33 0.00823 0.00974 -0.00393 -0.02153 -0.00274 -0.01600 34 -0.00216 0.00954 0.00563 -0.00598 0.00711 -0.02213 35 -0.00026 0.00485 0.03761 0.01585 0.02971 -0.04054 36 -0.00072 0.00803 0.02609 0.00594 0.02257 -0.03670 37 0.01090 0.03798 0.03376 0.01191 0.05362 0.00832 38 -0.03140 0.03862 0.05597 0.02438 -0.13482 -0.01560 39 -0.01513 0.05636 0.03389 0.02501 -0.00143 -0.00231 40 -0.00519 -0.02358 0.00324 -0.01463 -0.02235 -0.00083 41 0.01433 -0.00724 -0.00499 0.00111 0.01738 0.00180 42 0.01065 0.03294 -0.01174 0.00479 0.02990 0.00569 43 -0.31999 -0.12452 0.15526 -0.17463 0.20855 -0.00269 44 -0.10832 -0.06958 0.00867 -0.01527 0.08483 -0.05076 45 -0.11586 -0.04183 0.05243 -0.04693 0.07574 -0.00950 46 -0.03559 -0.01259 0.07063 -0.02144 0.02839 -0.01069 47 -0.26070 -0.10292 -0.05024 0.04811 0.11230 -0.19014 48 -0.09246 -0.03919 -0.00222 0.00688 0.03836 -0.06132 49 0.16728 0.01370 0.07523 -0.02901 0.00226 0.02288 50 0.45521 0.05234 0.20473 -0.10657 0.01090 0.05307 51 0.20852 0.02122 0.09291 -0.04204 0.00906 0.02411 52 0.07319 -0.28339 0.05068 -0.10775 -0.06839 -0.00472 53 0.32654 0.07019 -0.19810 -0.01569 0.28291 -0.08061 54 0.22666 -0.72592 0.02652 -0.28257 -0.19490 -0.04363 55 0.00974 0.00947 -0.00128 -0.00008 0.01753 -0.00967 56 0.03396 0.01376 -0.00879 0.02258 0.06138 0.00315 57 -0.20808 -0.06737 0.07822 -0.10150 -0.37016 -0.06731 49 50 51 52 53 54 Frequency 1537.97 1559.46 1592.22 1670.44 3077.34 3175.56 1 -0.02591 -0.00662 -0.01624 0.01304 -0.00030 -0.00033 2 0.04953 -0.00438 0.02672 -0.01852 0.00054 0.00046 3 0.00268 -0.00215 0.00080 -0.00027 -0.00012 -0.00001 4 0.07005 0.09251 0.04518 -0.03678 0.00153 -0.00066 5 -0.08548 0.01404 -0.04793 0.03249 -0.00138 -0.00065 6 0.00141 0.02248 0.00236 -0.00202 0.00029 -0.00023 7 -0.03256 -0.06079 -0.01066 0.00987 -0.00093 0.00084 8 0.00934 0.00005 0.00753 -0.00549 0.00061 0.00009 9 -0.00619 -0.01300 -0.00159 0.00136 0.00008 0.00018 10 -0.01886 0.01148 -0.11047 0.11528 0.00036 -0.00028 11 0.03251 0.01654 0.03865 -0.02078 -0.00029 -0.00072 12 -0.00051 0.00791 -0.02300 0.02795 0.00049 -0.00007 13 0.00998 -0.08476 0.08538 -0.13074 0.00005 0.00899 14 0.00237 -0.08537 -0.02457 -0.03266 0.00072 -0.01535 15 0.00371 -0.04353 0.01680 -0.04334 -0.00012 -0.00107 16 0.01945 0.02216 0.00112 0.06167 -0.00075 -0.07685 17 -0.04772 0.14572 0.07096 0.01259 -0.00012 0.00886 18 -0.01232 0.05158 0.02266 0.01779 -0.00017 -0.01586 19 -0.08299 0.04780 -0.10098 -0.13111 0.00054 -0.00064 20 0.07555 -0.07674 -0.05517 0.03260 0.00051 -0.00351 21 0.00779 -0.01718 -0.04749 -0.02224 0.00007 -0.00155 22 0.00770 -0.00393 0.02177 0.01804 -0.00037 -0.00020 23 -0.02264 0.00996 0.00869 -0.01334 -0.00009 0.00085 24 -0.00685 0.00336 0.00927 -0.00041 -0.00019 0.00032 25 0.03558 -0.02421 0.08657 0.10242 0.00053 0.00008 26 -0.03127 0.01276 0.02036 -0.01560 -0.00008 0.00053 27 -0.00591 -0.00329 0.03874 0.02577 0.00065 0.00040 28 0.10433 0.00959 -0.04421 -0.02599 0.00105 -0.00057 29 0.05801 0.04829 -0.05629 -0.01530 0.00130 0.00021 30 0.08792 0.03306 -0.05372 -0.02031 0.00157 -0.00019 31 -0.05796 0.00312 0.00907 0.00238 -0.00062 0.00041 32 0.00492 -0.00442 0.00576 0.00293 -0.00049 -0.00007 33 -0.02782 -0.00155 0.00818 0.00284 -0.00028 0.00016 34 -0.03071 -0.01299 0.02072 0.01055 -0.00035 0.00005 35 -0.04640 -0.02923 0.03527 0.01282 -0.00069 -0.00011 36 -0.04512 -0.02427 0.03198 0.01274 -0.00078 -0.00002 37 0.01318 0.01611 0.00627 -0.03118 0.07287 -0.00038 38 -0.00191 -0.05227 -0.01160 0.01277 0.00675 -0.00005 39 0.01012 -0.00605 -0.00050 -0.00552 -0.02921 0.00019 40 -0.00625 -0.00732 0.00012 0.00114 0.00024 -0.00021 41 -0.00046 0.00949 -0.00374 -0.00024 0.00046 0.00020 42 0.00485 0.00978 -0.00511 -0.00489 -0.00132 0.00000 43 0.00740 0.10458 -0.05896 0.12646 0.00286 -0.09894 44 -0.00165 -0.00721 -0.10337 0.08964 -0.00703 0.20177 45 0.00257 0.01040 -0.03477 0.04827 -0.00218 0.01938 46 0.02316 0.01389 -0.01552 0.05902 0.00832 0.90421 47 -0.01156 -0.13667 -0.24661 -0.02399 -0.00096 -0.09630 48 0.00521 -0.03451 -0.08651 0.00810 0.00205 0.18959 49 0.06581 -0.03678 0.04994 0.06518 0.00125 0.01193 50 0.17344 -0.10298 0.12795 0.18118 -0.00196 0.00655 51 0.07809 -0.04745 0.06254 0.08442 -0.00063 0.00519 52 -0.01278 0.00139 0.00683 -0.04557 -0.88440 0.00624 53 -0.03008 0.13712 -0.07862 0.00387 -0.08655 0.00014 54 -0.09062 -0.01000 -0.00754 -0.03401 0.35807 -0.00239 55 0.00062 0.00101 0.01146 -0.00271 -0.00351 0.00131 56 0.01327 0.02078 -0.00112 -0.00617 0.00272 -0.00216 57 -0.08242 -0.13757 0.03688 0.03844 -0.00493 -0.00003 55 56 57 Frequency 3221.13 3814.91 3856.30 1 0.00089 -0.00007 -0.00008 2 -0.00011 0.00011 0.00016 3 0.00019 -0.00000 0.00000 4 -0.00197 0.00033 -0.00006 5 0.00076 -0.00019 -0.00006 6 -0.00036 0.00008 0.00001 7 0.00076 -0.00019 0.00020 8 -0.00006 0.00007 0.00001 9 0.00018 -0.00005 0.00004 10 0.00298 -0.00017 0.00040 11 0.00034 0.00001 0.00013 12 0.00091 0.00012 0.00004 13 -0.03547 0.00007 -0.00061 14 0.07185 0.00013 -0.00029 15 0.00702 0.00007 -0.00019 16 -0.01958 -0.00015 0.00167 17 -0.00039 -0.00014 0.00064 18 -0.00486 -0.00015 0.00063 19 -0.00013 -0.00017 -0.00296 20 -0.00073 0.00011 0.00022 21 -0.00043 -0.00009 -0.00061 22 -0.00054 0.00116 -0.05595 23 0.00034 -0.00043 0.01917 24 0.00002 0.00015 -0.00677 25 -0.00009 0.00037 0.00078 26 0.00013 -0.00025 -0.00013 27 0.00014 -0.00008 0.00004 28 -0.00045 -0.00239 -0.00074 29 0.00057 0.00070 -0.00048 30 0.00014 -0.00065 -0.00061 31 0.00050 0.00148 0.00036 32 -0.00015 -0.00062 -0.00002 33 0.00015 0.00047 0.00014 34 -0.00006 0.00046 0.00007 35 -0.00039 0.00012 0.00053 36 -0.00024 0.00029 0.00041 37 -0.00058 0.00097 -0.00005 38 -0.00026 -0.00136 -0.00014 39 0.00045 0.00019 0.00032 40 -0.00020 0.03642 0.00073 41 0.00021 -0.04705 -0.00093 42 -0.00003 -0.00198 -0.00002 43 0.39993 0.00059 -0.00148 44 -0.83278 -0.00135 0.00486 45 -0.08208 -0.00025 0.00082 46 0.21713 0.00316 -0.00978 47 -0.02048 -0.00047 -0.00088 48 0.04683 0.00074 -0.00258 49 0.00739 -0.01869 0.90739 50 0.00030 0.00664 -0.31709 51 0.00172 -0.00200 0.10643 52 0.00859 0.00279 0.00157 53 -0.00012 0.00170 -0.00014 54 -0.00437 -0.00516 -0.00095 55 0.00089 -0.59360 -0.01233 56 -0.00172 0.76285 0.01572 57 -0.00102 0.03221 0.00036 ---------------------------------------------------------------------------- Normal Eigenvalue || Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- 1 -90.173 || 0.132 0.125 0.048 2 -56.507 || 0.035 0.095 -0.224 3 -48.650 || 0.060 0.251 -0.172 4 16.245 || -0.103 -0.096 0.188 5 49.936 || 0.177 0.196 0.038 6 55.774 || 0.006 -0.162 -0.095 7 74.733 || -0.156 -0.213 0.169 8 104.250 || 0.063 0.076 0.033 9 111.685 || -0.177 -0.064 0.016 10 127.165 || -0.043 0.279 0.199 11 177.097 || -0.258 0.051 -0.148 12 191.055 || -0.232 -0.127 -0.026 13 217.213 || 0.302 -0.099 0.155 14 280.479 || -0.190 -0.159 -0.030 15 339.955 || 0.131 0.241 0.381 16 343.851 || -0.010 -0.046 0.013 17 388.136 || 0.003 -0.025 0.683 18 412.863 || -0.116 -0.014 -0.926 19 437.011 || 0.501 0.348 -0.461 20 478.593 || 0.743 0.740 0.053 21 481.763 || 0.728 0.003 0.206 22 529.736 || -0.209 0.230 -0.318 23 558.827 || 0.720 0.132 0.187 24 623.849 || -0.079 -0.322 0.095 25 640.247 || -0.259 0.115 0.617 26 687.920 || -0.117 -0.068 0.886 27 722.996 || -0.013 0.254 -0.728 28 746.667 || -0.090 -0.374 -0.047 29 800.005 || 0.351 0.215 -0.235 30 812.763 || -0.045 0.276 -0.127 31 841.564 || 0.481 0.052 0.029 32 849.100 || 0.275 -0.042 0.295 33 928.983 || 0.163 -0.043 0.151 34 967.412 || -0.381 -0.893 -0.319 35 994.545 || -0.503 0.346 -1.687 36 1082.551 || 1.372 0.787 -0.050 37 1161.148 || 1.381 -1.375 -0.069 38 1164.174 || 0.096 -1.250 -0.110 39 1203.914 || -0.536 -0.184 -0.189 40 1258.731 || 0.770 -1.344 1.215 41 1263.543 || -0.926 -3.259 -1.228 42 1297.002 || -0.087 6.855 1.923 43 1322.014 || 0.723 0.539 -0.073 44 1365.000 || 0.781 -0.337 0.072 45 1385.739 || 3.100 1.574 1.087 46 1421.431 || -1.652 -0.220 -0.173 47 1444.830 || -0.346 1.430 0.911 48 1519.883 || 1.163 -1.712 -0.549 49 1537.965 || 1.730 1.907 1.722 50 1559.459 || 0.620 -2.191 -0.593 51 1592.216 || -0.250 -0.691 -0.560 52 1670.443 || -2.276 0.197 -0.643 53 3077.337 || 0.154 -0.041 -0.585 54 3175.558 || -0.174 -0.046 -0.088 55 3221.129 || 0.123 -0.070 0.005 56 3814.913 || -0.065 0.624 0.063 57 3856.302 || 1.081 0.585 0.553 ---------------------------------------------------------------------------- ---------------------------------------------------------------------------- Normal Eigenvalue || Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- 1 -90.173 || 0.001526 0.035 1.488 0.145 2 -56.507 || 0.002626 0.061 2.560 0.250 3 -48.650 || 0.004166 0.096 4.061 0.397 4 16.245 || 0.002387 0.055 2.326 0.227 5 49.936 || 0.003082 0.071 3.005 0.294 6 55.774 || 0.001527 0.035 1.488 0.145 7 74.733 || 0.004269 0.098 4.162 0.407 8 104.250 || 0.000465 0.011 0.453 0.044 9 111.685 || 0.001541 0.036 1.503 0.147 10 127.165 || 0.005163 0.119 5.033 0.492 11 177.097 || 0.003938 0.091 3.839 0.375 12 191.055 || 0.003063 0.071 2.986 0.292 13 217.213 || 0.005432 0.125 5.295 0.518 14 280.479 || 0.002700 0.062 2.632 0.257 15 339.955 || 0.009545 0.220 9.305 0.910 16 343.851 || 0.000104 0.002 0.102 0.010 17 388.136 || 0.020253 0.467 19.743 1.930 18 412.863 || 0.037771 0.871 36.821 3.599 19 437.011 || 0.025359 0.585 24.722 2.417 20 478.593 || 0.047762 1.102 46.561 4.551 21 481.763 || 0.024830 0.573 24.206 2.366 22 529.736 || 0.008578 0.198 8.362 0.817 23 558.827 || 0.024756 0.571 24.133 2.359 24 623.849 || 0.005148 0.119 5.018 0.491 25 640.247 || 0.019972 0.461 19.469 1.903 26 687.920 || 0.034826 0.803 33.950 3.319 27 722.996 || 0.025815 0.596 25.166 2.460 28 746.667 || 0.006513 0.150 6.350 0.621 29 800.005 || 0.009745 0.225 9.500 0.929 30 812.763 || 0.004093 0.094 3.990 0.390 31 841.564 || 0.010190 0.235 9.934 0.971 32 849.100 || 0.007118 0.164 6.939 0.678 33 928.983 || 0.002219 0.051 2.163 0.211 34 967.412 || 0.045283 1.045 44.144 4.315 35 994.545 || 0.139560 3.220 136.050 13.299 36 1082.551 || 0.108569 2.505 105.838 10.346 37 1161.148 || 0.164790 3.802 160.646 15.704 38 1164.174 || 0.068684 1.585 66.957 6.545 39 1203.914 || 0.015451 0.356 15.063 1.472 40 1258.731 || 0.168019 3.876 163.793 16.011 41 1263.543 || 0.562949 12.988 548.790 53.646 42 1297.002 || 2.197688 50.702 2142.415 209.428 43 1322.014 || 0.035472 0.818 34.580 3.380 44 1365.000 || 0.031562 0.728 30.768 3.008 45 1385.739 || 0.575307 13.273 560.837 54.824 46 1421.431 || 0.121675 2.807 118.614 11.595 47 1444.830 || 0.129839 2.995 126.573 12.373 48 1519.883 || 0.198653 4.583 193.657 18.931 49 1537.965 || 0.415885 9.595 405.425 39.632 50 1559.459 || 0.239890 5.534 233.857 22.860 51 1592.216 || 0.037000 0.854 36.069 3.526 52 1670.443 || 0.244208 5.634 238.066 23.272 53 3077.337 || 0.015912 0.367 15.512 1.516 54 3175.558 || 0.001746 0.040 1.702 0.166 55 3221.129 || 0.000874 0.020 0.852 0.083 56 3814.913 || 0.017209 0.397 16.776 1.640 57 3856.302 || 0.078726 1.816 76.746 7.502 ---------------------------------------------------------------------------- Vibrational analysis via the FX method --- with translations and rotations projected out --- --- via the Eckart algorithm --- Projected Nuclear Hessian trans-rot subspace norm:3.0586D-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 1.47522D+01 2 -1.20158D+01 3.05232D+01 3 5.50892D-01 2.33637D+00 2.65044D+00 4 -1.27081D+01 8.75695D+00 -2.82553D-02 5.78028D+01 5 7.61721D+00 -2.64574D+01 -1.93673D+00 -6.49214D+00 5.22070D+01 6 -5.10895D-01 -9.86547D-01 -6.11077D+00 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7.19410D-02 -5.55595D-01 -1.86387D-01 -3.92337D-01 -8.27517D-01 1.41909D+00 -3.05256D-01 -4.91736D+01 56 2.05190D+00 -1.27203D+00 8.46295D-01 6.66598D-01 8.44655D-02 3.70332D-01 3.45070D+00 -3.98248D+00 8.62840D-01 5.89359D+01 57 1.29971D+00 1.04134D-01 1.33270D+00 7.76898D-01 4.37366D-01 5.22237D-01 -7.53940D+00 1.02084D+01 -1.05919D+00 1.06008D+01 41 42 43 44 45 46 47 48 49 50 ----- ----- ----- ----- ----- 41 2.53009D+01 42 -1.05995D+00 1.84492D+01 43 1.39389D-01 -5.37244D-02 1.08877D+02 44 5.10016D-03 4.94889D-02 -1.21614D+02 3.01736D+02 45 -1.45040D-01 4.68591D-02 -4.93292D+00 3.02450D+01 3.27316D+01 46 6.89805D-02 -1.08567D-01 1.14338D+00 -1.37569D+00 8.80190D-01 3.36781D+02 47 1.36077D-01 7.53780D-02 2.73937D-01 1.15499D+00 1.44596D+00 -3.27313D+01 5.65867D+01 48 -3.04416D-02 -4.24015D-02 1.54213D+00 6.76166D-01 -3.10009D+00 6.79917D+01 5.48960D+00 3.34178D+01 49 -8.78377D-03 -4.54441D-02 -7.92852D-02 7.90217D-01 2.48350D-01 -1.97717D-01 -9.29958D-01 -6.44443D-01 4.73543D+02 50 -3.92167D-02 -4.48439D-02 3.13397D-01 -3.41372D-01 3.63428D-02 3.57900D+00 -7.01608D-01 1.28721D-01 -1.47192D+02 1.01978D+02 51 4.41007D-02 8.13078D-02 1.38761D-01 1.37509D-01 2.66674D-01 9.20012D-01 -8.61242D-01 1.35472D+00 6.06524D+01 -9.53940D-01 52 -6.14694D-02 -9.60758D-02 -2.07854D-01 -1.63863D-01 -9.87303D-02 2.44287D-01 -2.80907D-02 1.64156D-01 3.39947D-01 2.49379D-01 53 -2.48304D-01 3.14730D+00 6.02937D-01 1.94337D-01 1.16367D+00 -2.81513D-01 1.06794D-01 2.12738D-02 -2.08090D-01 -1.75472D-01 54 3.41367D+00 -9.40587D+00 -1.20097D-01 2.85675D-01 -5.66968D-02 -3.01821D-01 -2.61602D-02 1.12237D-01 -3.43404D-01 -1.17607D-01 55 6.07423D+01 3.49469D+00 -1.23699D-03 1.31391D-01 -1.11748D-01 -3.22498D-01 1.33784D-01 -1.03621D-01 -2.01423D-01 1.93115D-01 56 -7.82314D+01 -2.42049D+00 4.86247D-02 -1.64433D-01 -1.83382D-01 3.02071D-01 -2.04032D-01 9.86109D-02 2.00148D-01 -1.09095D-01 57 -1.17526D+01 -1.17010D+01 -3.01358D-01 2.69926D-01 2.24160D-01 -1.47784D-01 -8.61755D-02 -3.54138D-02 -2.11581D-01 9.07516D-02 51 52 53 54 55 56 57 ----- ----- ----- ----- ----- 51 2.10970D+01 52 9.95637D-02 2.93366D+02 53 -2.71119D-01 2.23363D+01 5.69862D+01 54 -4.00026D-01 -9.28736D+01 -1.19730D+01 1.02488D+02 55 -5.00163D-02 3.93649D-01 -1.02680D+00 1.40350D+00 2.00991D+02 56 2.02602D-02 5.65721D-01 5.02086D-01 -2.23720D+00 -2.47087D+02 3.27638D+02 57 -2.44843D-02 5.60587D-03 8.65452D-01 1.92973D-01 -1.29964D+01 5.77587D+00 5.46060D+01 center of mass -------------- x = -0.04128693 y = 0.02034861 z = 0.00141285 moments of inertia (a.u.) ------------------ 3490.786647182508 -189.886395320312 -441.309988360681 -189.886395320312 1802.569558457280 -877.987226323125 -441.309988360681 -877.987226323125 4102.687812648379 Rotational Constants -------------------- A= 0.041404 cm-1 ( 0.059570 K) B= 0.017627 cm-1 ( 0.025361 K) C= 0.013298 cm-1 ( 0.019133 K) Temperature = 298.15K frequency scaling parameter = 1.0000 Zero-Point correction to Energy = 78.955 kcal/mol ( 0.125822 au) Thermal correction to Energy = 86.235 kcal/mol ( 0.137425 au) Thermal correction to Enthalpy = 86.828 kcal/mol ( 0.138369 au) Total Entropy = 106.072 cal/mol-K - Translational = 41.780 cal/mol-K (mol. weight = 201.0147) - Rotational = 31.472 cal/mol-K (symmetry # = 1) - Vibrational = 32.819 cal/mol-K Cv (constant volume heat capacity) = 43.683 cal/mol-K - Translational = 2.979 cal/mol-K - Rotational = 2.979 cal/mol-K - Vibrational = 37.724 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 0.11624 0.04045 -0.01169 0.03265 -0.00905 -0.00023 2 -0.01049 -0.02971 -0.02367 0.06346 0.00073 0.00378 3 0.00326 -0.01236 0.13046 -0.00258 -0.03061 0.01952 4 0.08616 0.04483 -0.00330 0.03313 0.00228 -0.00442 5 -0.02587 -0.02793 -0.01712 0.06353 0.00797 0.00126 6 -0.00244 -0.00327 0.09159 0.00072 -0.05444 0.02552 7 0.08382 0.04378 0.00073 0.03389 0.00968 -0.01257 8 -0.05927 -0.02258 -0.01299 0.06528 0.02074 -0.00840 9 -0.00823 0.00566 0.07128 -0.00255 -0.08883 0.06589 10 0.05352 0.05131 0.00159 0.03276 0.00642 0.00081 11 -0.00490 -0.03217 -0.01376 0.06149 0.00169 0.00979 12 -0.00239 -0.00303 0.06968 0.00838 -0.04229 -0.01452 13 0.05544 0.05310 -0.00396 0.03166 -0.00399 0.01271 14 0.03201 -0.03845 -0.01587 0.05918 -0.01170 0.02148 15 0.00394 -0.01279 0.09171 0.01201 -0.00462 -0.05894 16 0.02407 0.06029 -0.00160 0.03080 -0.00453 0.02315 17 0.05325 -0.04332 -0.00856 0.05650 -0.01691 0.03175 18 0.00418 -0.01284 0.07170 0.01934 0.00790 -0.09794 19 -0.01018 0.06662 0.00469 0.03066 0.00206 0.02596 20 0.03668 -0.04233 0.00476 0.05558 -0.00729 0.03163 21 -0.00216 -0.00275 0.02860 0.02296 -0.01864 -0.09109 22 -0.03975 0.07405 0.00531 0.02951 -0.00154 0.03952 23 0.05793 -0.04753 0.01428 0.05254 -0.01186 0.04282 24 -0.00173 -0.00312 0.01072 0.02990 -0.00574 -0.12882 25 -0.01328 0.06516 0.01019 0.03169 0.01218 0.01477 26 -0.00075 -0.03610 0.00781 0.05778 0.00656 0.02016 27 -0.00869 0.00735 0.00518 0.01945 -0.05720 -0.04639 28 -0.04626 0.07141 0.01585 0.03147 0.01777 0.01838 29 -0.01911 -0.03494 0.02212 0.05684 0.01710 0.01985 30 -0.01520 0.01768 -0.03747 0.02263 -0.08524 -0.03657 31 -0.04739 0.06823 0.02430 0.03322 0.03389 -0.00062 32 -0.05114 -0.02844 0.01680 0.05998 0.02663 0.00674 33 -0.02063 0.02607 -0.05682 0.01966 -0.11737 0.00081 34 -0.07297 0.07970 0.01261 0.02962 0.00716 0.03946 35 -0.00437 -0.04011 0.03929 0.05306 0.01701 0.03199 36 -0.01555 0.01848 -0.05514 0.02810 -0.07858 -0.06354 37 0.01785 0.05591 0.01296 0.03363 0.02260 -0.00746 38 -0.02367 -0.02960 -0.00852 0.06201 0.00972 0.00558 39 -0.00924 0.00789 0.02302 0.01233 -0.07094 -0.00724 40 0.01221 0.04803 0.03569 0.03822 0.06558 -0.05728 41 -0.03162 -0.02270 -0.04560 0.06845 0.00164 -0.01252 42 -0.01115 0.01095 0.00872 0.01387 -0.07824 -0.00752 43 0.08238 0.04889 -0.01078 0.03137 -0.01279 0.01484 44 0.04410 -0.03962 -0.02251 0.05936 -0.01783 0.02284 45 0.00877 -0.02050 0.12550 0.00891 0.01507 -0.06243 46 0.02592 0.06146 -0.00562 0.03003 -0.01199 0.03153 47 0.08253 -0.04816 -0.01115 0.05480 -0.02781 0.04064 48 0.00923 -0.02064 0.08941 0.02219 0.03793 -0.13321 49 -0.03113 0.07352 0.00115 0.02900 -0.00818 0.04479 50 0.08249 -0.05121 0.00947 0.05154 -0.02177 0.04918 51 0.00325 -0.01087 0.03259 0.03118 0.02147 -0.15564 52 0.01889 0.05843 0.00619 0.03224 0.00968 0.00772 53 -0.04968 -0.02795 0.01171 0.06068 0.02464 0.00512 54 -0.01344 0.01432 0.01205 0.00865 -0.09795 0.02889 55 -0.00868 0.05121 0.04118 0.03849 0.07279 -0.05941 56 -0.04741 -0.02088 -0.03883 0.06852 0.00908 -0.01509 57 -0.01595 0.01856 -0.02083 0.01554 -0.10004 0.00330 7 8 9 10 11 12 P.Frequency 68.93 102.60 109.48 126.88 175.45 190.80 1 0.03537 0.02528 0.01431 0.02256 0.05362 0.05977 2 0.01647 0.01502 0.00711 -0.02259 -0.01579 0.00566 3 -0.11702 -0.08468 -0.07080 0.09170 -0.00335 0.01497 4 0.01485 -0.00169 0.00099 0.01668 -0.00498 0.01509 5 -0.00002 -0.00692 -0.00367 -0.01611 -0.04543 -0.01622 6 -0.02997 0.01921 -0.02200 -0.00392 -0.00155 -0.00450 7 0.00573 -0.03003 0.00807 0.03209 -0.00574 0.00673 8 -0.01091 -0.03723 -0.00218 -0.02770 -0.10891 -0.07463 9 0.02142 0.15321 -0.05130 -0.08478 -0.02570 0.01839 10 0.00230 -0.00252 -0.01773 -0.00248 -0.05267 -0.01254 11 -0.00501 0.00243 -0.01498 0.00102 -0.01698 0.01999 12 0.01266 -0.00833 0.05931 -0.01727 0.02499 -0.04633 13 -0.00174 0.00532 -0.02663 0.00768 -0.03655 -0.03766 14 -0.00673 0.01106 -0.02096 0.01641 0.00759 -0.00423 15 0.02143 -0.03745 0.08908 -0.04809 -0.03041 0.05228 16 -0.00701 0.00107 -0.01628 0.00626 -0.03498 -0.03128 17 -0.01590 0.00914 -0.01467 0.01097 0.00969 -0.02202 18 0.05107 -0.02548 0.06271 -0.03712 -0.04397 0.07178 19 -0.00199 -0.00833 0.00058 -0.00532 -0.03723 -0.00905 20 -0.01034 -0.00293 0.00911 -0.00546 -0.00568 0.00615 21 0.03537 0.00744 -0.00975 0.00691 0.00947 -0.01517 22 -0.00024 -0.01916 0.02515 -0.01256 -0.01811 -0.00569 23 -0.01752 -0.01520 0.05910 -0.02024 -0.00537 -0.00603 24 0.04648 0.04326 -0.12927 0.04199 -0.01780 0.00173 25 0.00347 -0.00490 -0.00680 -0.00410 -0.05332 0.00960 26 0.00120 0.00103 -0.00135 -0.00295 -0.02125 0.03798 27 0.01369 -0.00418 0.01929 0.00652 0.07377 -0.09109 28 0.01710 0.00354 0.00698 0.02317 -0.00101 0.01986 29 0.01917 0.00828 0.00773 0.01572 0.02670 0.02108 30 -0.03678 -0.01153 0.01193 -0.01023 0.02214 0.00421 31 -0.00255 0.05016 0.03606 0.06034 0.00203 -0.01064 32 -0.01222 0.06189 0.04696 0.07102 0.06294 0.04835 33 -0.00116 -0.09856 -0.04352 -0.07675 0.02705 0.07781 34 0.04740 -0.03367 -0.01719 0.00945 0.05788 0.06393 35 0.07235 -0.03768 -0.03078 -0.01862 0.04536 -0.02529 36 -0.11345 0.06273 0.07022 0.03714 -0.03480 0.03182 37 -0.01815 -0.00169 -0.01525 -0.03048 -0.03304 -0.01317 38 -0.01562 0.00414 -0.01271 -0.00774 -0.00007 0.02814 39 0.05187 -0.01117 0.04100 0.02472 0.02012 -0.07392 40 -0.08948 0.01147 -0.01081 -0.12181 0.09981 -0.06045 41 -0.01861 -0.00951 -0.04313 0.00696 0.04885 0.00328 42 0.06164 -0.01767 0.03256 0.04606 0.01658 -0.08107 43 0.00088 0.01211 -0.03261 0.01719 -0.01650 -0.06596 44 -0.00399 0.01595 -0.02568 0.02406 0.02138 -0.02325 45 0.00562 -0.05408 0.10868 -0.07896 -0.06771 0.11626 46 -0.01280 0.00161 -0.01581 0.01074 -0.02348 -0.05063 47 -0.02486 0.01012 -0.01475 0.01640 0.02107 -0.05332 48 0.07468 -0.02810 0.05958 -0.05554 -0.09177 0.14920 49 -0.00527 -0.01634 0.03444 -0.00905 -0.00436 -0.02760 50 -0.02774 -0.01069 0.07717 -0.01612 0.00878 -0.04317 51 0.05853 0.03340 -0.15545 0.02481 -0.09222 0.07762 52 0.00174 -0.00509 -0.01669 -0.00720 -0.06595 -0.00497 53 -0.03059 0.00955 0.00114 -0.03101 0.01698 0.04127 54 0.09873 -0.01836 0.04274 0.08180 -0.05908 -0.04850 55 -0.09366 0.04914 0.01560 -0.06911 0.13667 -0.06762 56 -0.02412 0.02069 -0.02119 0.04352 0.08015 -0.00270 57 0.09438 -0.02190 0.01822 0.11204 -0.01428 -0.08103 13 14 15 16 17 18 P.Frequency 216.41 282.04 340.72 345.44 387.46 414.24 1 -0.01050 0.04441 0.01661 -0.08823 0.00411 -0.00938 2 0.00590 0.02953 0.00092 -0.12257 0.03488 -0.01043 3 -0.02705 0.00239 0.02037 -0.03065 0.03405 -0.00620 4 -0.01101 -0.02031 0.04529 -0.01434 -0.02767 0.00070 5 0.00285 -0.00332 0.01795 -0.08037 0.01849 -0.00821 6 0.00720 0.00691 -0.00352 -0.03181 -0.03136 0.00154 7 0.00164 -0.01620 0.04385 -0.01711 -0.03919 0.00438 8 0.02233 -0.06742 0.05438 -0.04206 -0.03847 0.00885 9 -0.04358 -0.02904 0.02482 -0.00258 -0.00304 0.00071 10 -0.02116 -0.05244 0.04814 0.03551 -0.01828 -0.00107 11 -0.01558 0.01457 -0.00023 -0.05733 0.02717 -0.00571 12 0.08565 0.04203 -0.03911 -0.06150 -0.06757 0.00316 13 0.00337 -0.05149 0.03969 0.03127 -0.00695 -0.00558 14 0.01760 -0.00387 -0.04171 -0.00588 0.04783 0.02726 15 -0.00590 0.01305 -0.04564 -0.00895 -0.10825 0.02900 16 0.01046 -0.00756 -0.02394 -0.00302 -0.02377 -0.01292 17 0.04381 -0.01426 -0.05088 0.02488 -0.01792 0.05039 18 -0.06992 -0.03598 0.02859 0.02161 0.08927 -0.01102 19 -0.00162 0.05001 -0.04331 0.02299 0.00976 0.00060 20 0.02739 0.01037 -0.04978 0.05117 -0.00339 0.04784 21 -0.01982 -0.01645 0.01019 0.00983 0.08439 0.01244 22 -0.02028 0.12161 0.04857 0.02877 0.02100 0.08076 23 -0.00408 -0.05650 -0.08948 0.05157 0.04859 -0.02712 24 0.06196 0.02104 -0.05052 0.02136 -0.00492 0.07150 25 -0.00048 0.04884 -0.04942 0.02944 0.01503 -0.01784 26 0.02743 0.05813 0.01446 0.05208 -0.00737 -0.00129 27 -0.02961 -0.02036 0.02639 -0.01507 0.04273 0.00047 28 0.00494 -0.01368 -0.05338 -0.00352 0.02678 -0.03980 29 0.02716 0.02389 0.05230 0.04979 -0.00414 -0.02449 30 0.01152 -0.00364 0.01304 0.00940 0.01997 -0.02682 31 -0.00505 -0.01616 -0.04764 -0.00932 0.03499 -0.04583 32 0.04466 -0.05021 0.08881 0.03796 -0.04783 0.02948 33 0.04264 -0.02029 0.01645 0.02079 -0.00422 -0.00997 34 0.03444 -0.09751 -0.04053 -0.03369 -0.00177 0.02848 35 0.00854 0.04820 0.05137 0.05682 0.02675 -0.07030 36 0.01583 0.02065 0.00926 0.02505 0.00771 -0.02424 37 -0.00723 0.00544 0.00223 0.04847 -0.00822 -0.00178 38 -0.01258 0.04390 -0.01206 -0.01590 0.01015 -0.01142 39 0.01766 0.01330 0.00343 -0.00255 0.00492 -0.00780 40 0.01740 -0.00240 0.00692 0.00185 0.00475 -0.00399 41 -0.16571 0.00279 -0.03943 0.00590 -0.08315 0.00999 42 -0.03569 0.00321 -0.00529 0.01536 -0.02496 -0.00233 43 0.02541 -0.07214 0.03882 0.08265 0.02202 0.00974 44 0.03073 -0.01302 -0.03728 0.01200 0.07335 0.02713 45 -0.03624 0.01408 -0.08564 0.02364 -0.22149 0.09519 46 0.02357 -0.00218 -0.02310 -0.00765 -0.03043 -0.04570 47 0.06361 -0.04904 -0.00957 0.01800 -0.05974 0.00184 48 -0.12238 -0.07142 0.05087 0.04264 0.10022 0.12741 49 -0.02785 0.08076 0.02448 0.01805 0.08029 0.21632 50 -0.01888 -0.15023 -0.15812 0.03263 0.14531 0.12527 51 0.08582 0.07188 -0.07563 0.06217 -0.21694 -0.64542 52 -0.01265 0.00870 0.00016 0.06030 -0.00878 -0.00423 53 0.03618 0.10509 -0.07586 -0.02917 0.02353 -0.01341 54 0.01469 0.03707 -0.01788 0.02547 0.00475 -0.01369 55 -0.00576 0.00732 -0.05194 0.00271 -0.04331 -0.03719 56 -0.17501 0.01117 -0.08237 0.00432 -0.11393 -0.01649 57 -0.16455 -0.01232 -0.05093 0.04889 -0.12362 0.00777 19 20 21 22 23 24 P.Frequency 435.42 476.36 479.93 528.77 560.23 624.98 1 0.00644 -0.00874 -0.01173 -0.01612 -0.00951 0.00243 2 -0.00034 -0.00674 -0.02780 -0.07735 0.04509 -0.04683 3 -0.00318 -0.00751 -0.00781 -0.03501 -0.00784 0.00369 4 0.00667 -0.00019 0.01832 0.03649 -0.04621 0.03847 5 0.00091 -0.00532 -0.01186 -0.04437 0.01474 -0.01571 6 0.00383 0.00028 -0.00674 0.05168 0.02314 -0.02201 7 0.00801 -0.00640 0.02642 0.06599 -0.04756 0.04597 8 -0.00095 -0.01383 0.02724 0.04538 -0.05259 0.03421 9 0.00003 -0.00134 0.01556 0.00358 -0.02857 0.02325 10 0.01117 0.00559 0.00594 -0.04986 0.02660 -0.04959 11 0.00034 0.00275 0.01266 -0.00780 -0.00417 0.03875 12 -0.00336 -0.00328 -0.03989 0.12866 0.05977 -0.03360 13 -0.00354 -0.00089 -0.02729 -0.00260 0.06675 -0.08101 14 -0.05182 -0.00036 0.02680 0.03589 -0.03131 0.01684 15 0.03599 0.05004 0.05752 -0.05779 0.00678 -0.01658 16 0.03523 0.01457 -0.00520 -0.00940 0.10349 0.06076 17 -0.03751 0.02501 0.05174 -0.02033 -0.03705 -0.06128 18 -0.05378 -0.03366 -0.03008 0.05408 0.01882 -0.02850 19 0.00955 -0.00126 -0.00939 -0.01343 0.04711 0.09707 20 -0.04364 0.00233 0.01426 -0.02752 -0.04902 -0.01851 21 -0.04886 0.02635 0.02990 0.05119 0.05857 -0.02608 22 -0.09628 0.02363 0.05356 0.00228 0.00323 0.00233 23 -0.02509 0.00582 -0.00327 -0.00387 0.02996 0.05453 24 0.02776 -0.00517 -0.00475 -0.01213 0.00064 0.02352 25 0.01563 -0.02291 -0.04435 0.00987 0.01653 0.03077 26 0.00656 -0.03924 -0.04590 0.01211 -0.03960 -0.04356 27 0.00175 0.08059 0.09115 -0.03596 0.02824 0.04338 28 0.03856 -0.00207 0.00314 0.02062 -0.04256 -0.02599 29 0.03726 -0.00858 -0.01961 0.00820 -0.01253 -0.02401 30 0.03455 0.02762 0.06040 -0.00890 0.00077 -0.00894 31 0.04424 0.02924 0.03647 0.01227 -0.04367 -0.03308 32 -0.02687 0.00093 -0.03070 -0.02757 0.07500 0.06307 33 0.01315 -0.02030 -0.01238 0.00569 0.01600 0.01225 34 -0.04357 0.00438 0.00455 -0.00788 -0.02450 -0.02831 35 0.09637 0.01739 0.04474 0.00922 -0.00503 -0.01783 36 0.02907 -0.00333 -0.00779 0.00925 -0.03090 -0.02856 37 0.00910 0.00985 -0.03413 -0.04152 0.04127 -0.05340 38 0.01411 0.00916 -0.00234 0.02980 -0.00067 0.02893 39 -0.01479 -0.03501 -0.05131 -0.02544 -0.03389 0.02370 40 -0.01616 -0.00380 -0.06104 -0.02444 -0.05141 0.01304 41 0.00117 0.03960 -0.03971 0.05247 0.01181 -0.01603 42 -0.02092 -0.04254 -0.07612 -0.05862 -0.05784 0.00698 43 -0.06436 -0.00681 -0.03764 0.02735 0.05980 -0.20772 44 -0.08921 -0.00818 0.01196 0.06901 -0.02823 -0.04680 45 0.13203 0.09916 0.15030 -0.26148 -0.06644 0.01640 46 -0.00150 0.03355 0.00739 0.03209 0.14989 0.00053 47 -0.07572 0.05245 0.06181 0.02674 0.02585 -0.25668 48 0.09310 -0.11091 -0.08328 -0.12206 -0.17303 0.15044 49 0.06377 -0.00664 0.00916 0.02665 0.03719 0.02103 50 0.26121 -0.04817 -0.10034 0.03261 0.11623 0.13682 51 -0.47196 0.08791 0.07279 -0.11205 -0.01325 0.13685 52 0.01206 -0.00063 -0.03676 -0.05369 0.03635 -0.05889 53 0.00039 -0.01904 -0.03213 0.11661 -0.00360 0.08739 54 -0.01232 -0.07381 -0.06877 -0.04594 -0.04544 0.02122 55 -0.01246 -0.65488 0.35677 -0.06195 0.10926 -0.02103 56 0.00303 -0.46471 0.28280 0.02126 0.13126 -0.03508 57 -0.01379 -0.12967 -0.01832 -0.03418 0.04123 -0.09875 25 26 27 28 29 30 P.Frequency 636.87 689.83 723.21 747.15 799.94 812.74 1 -0.04689 0.06110 0.02033 0.04430 -0.02031 -0.00268 2 -0.00375 0.02579 0.01287 0.01242 0.00452 0.00971 3 -0.01301 -0.00191 0.01235 0.01158 0.04679 -0.04026 4 -0.01054 -0.02506 -0.00638 -0.01684 0.03725 -0.02062 5 0.00797 -0.01571 -0.00307 -0.01590 0.03566 -0.00912 6 0.01041 0.04926 -0.02044 -0.01290 -0.15636 0.13690 7 -0.01548 -0.01770 -0.01951 -0.03357 -0.00384 0.01317 8 -0.04968 0.05172 0.02091 0.04207 -0.01715 -0.00369 9 -0.01762 -0.01355 0.00713 0.00373 0.04623 -0.03899 10 0.01394 -0.01902 -0.01193 -0.01994 0.00062 0.02604 11 0.03222 -0.07989 -0.02645 -0.04409 -0.01990 0.01977 12 0.05137 0.05082 -0.01329 -0.02177 0.07745 -0.06703 13 0.06898 0.01040 0.00218 -0.01183 0.02705 0.01458 14 0.08941 -0.06330 0.02384 0.04456 -0.06516 -0.02853 15 -0.01870 -0.06903 0.01318 0.02985 0.01531 -0.01904 16 0.08949 -0.07668 -0.00297 0.03589 -0.00622 0.00481 17 0.04143 -0.01881 -0.02310 0.04004 -0.01546 -0.02645 18 0.03094 -0.02902 0.11729 -0.04947 -0.01796 0.01939 19 0.00184 0.01209 0.03908 -0.02167 0.00372 0.01315 20 0.00109 0.05509 0.05789 -0.03952 0.01859 0.01441 21 -0.07720 -0.03860 -0.14337 0.10465 -0.01976 -0.03121 22 0.00212 0.02502 0.01110 0.02173 0.01732 0.01545 23 -0.05644 0.05606 -0.01040 0.00792 0.02921 0.02310 24 -0.01968 0.02404 0.04344 -0.01445 0.02233 0.02317 25 -0.03022 -0.00468 -0.00880 0.01454 -0.03142 -0.03950 26 -0.03220 -0.02689 -0.05815 -0.05015 -0.00828 -0.01579 27 0.01143 0.03067 -0.01723 -0.06527 0.05390 0.07029 28 0.00528 -0.00843 0.00555 0.06619 0.03282 0.04572 29 0.00179 -0.01254 -0.02664 0.01751 0.06843 0.08613 30 0.00482 0.02941 0.02706 -0.07571 -0.07871 -0.10628 31 0.01351 0.01912 0.03525 0.02580 -0.02618 -0.03692 32 -0.00602 0.00888 0.02703 0.02553 -0.03497 -0.03809 33 0.00134 0.00015 0.01753 0.06614 0.00582 0.00935 34 -0.01054 -0.00422 -0.03724 -0.07026 0.01384 0.01332 35 0.01245 0.01550 0.02717 0.01362 -0.01475 -0.01947 36 0.00460 -0.00611 -0.01322 0.00711 0.03747 0.04787 37 -0.05859 0.04648 -0.05761 -0.06058 -0.03616 -0.05216 38 -0.00508 -0.05232 -0.06600 -0.09371 -0.00982 -0.00258 39 0.00732 -0.03073 -0.01182 -0.02612 0.01939 0.00669 40 0.00447 -0.02468 0.01407 0.01952 -0.01177 0.00296 41 0.00854 0.02220 0.01250 0.01139 0.01698 -0.00317 42 -0.01019 -0.03922 0.00335 0.01521 -0.03968 -0.00597 43 0.04325 0.06590 0.05878 0.02007 0.06471 -0.04733 44 0.07103 -0.04063 0.06264 0.05498 -0.03410 -0.06837 45 0.02741 -0.01774 -0.11229 0.06850 -0.11746 0.08087 46 -0.03572 -0.17888 0.11325 0.00463 -0.01092 0.03554 47 -0.07274 -0.17217 0.11794 -0.02860 -0.00099 0.01729 48 0.56795 0.38289 -0.36370 0.06586 0.01247 -0.10469 49 -0.03529 -0.00115 0.02508 0.00813 0.01157 0.01522 50 -0.12577 0.00378 -0.00340 -0.02375 0.01106 0.02078 51 0.07072 0.10637 -0.05968 0.00002 0.02502 0.02212 52 -0.07207 0.04131 -0.06320 -0.06500 -0.06083 -0.05814 53 -0.01436 -0.05888 -0.07925 -0.09919 -0.01366 -0.08194 54 -0.03312 -0.04968 -0.03346 -0.03752 -0.04858 -0.03104 55 -0.00626 -0.01869 -0.02639 -0.01584 0.01812 0.01573 56 0.00173 0.01761 -0.01963 -0.01730 0.03867 0.01051 57 -0.04012 0.08860 0.01474 0.05155 -0.02136 -0.06699 31 32 33 34 35 36 P.Frequency 841.07 849.07 929.25 967.20 994.64 1083.52 1 -0.04383 0.08882 0.04635 0.01525 0.02288 -0.02510 2 0.02561 -0.03174 -0.03218 -0.01200 -0.02583 0.03804 3 -0.00792 0.01341 0.00130 0.00926 0.00020 0.00093 4 0.02388 -0.03991 -0.02635 -0.00242 -0.00487 0.01725 5 0.03921 -0.05918 -0.03320 -0.01123 -0.00953 0.01333 6 0.02365 -0.02350 0.00272 -0.04051 -0.00613 0.00526 7 0.02872 -0.07490 -0.04487 -0.01710 -0.02603 0.02467 8 -0.03611 0.07050 0.02770 0.01001 0.01243 -0.00963 9 -0.00427 -0.00094 -0.00858 0.00647 -0.00007 0.00362 10 0.02570 -0.01721 0.02785 -0.00438 -0.00620 -0.01680 11 0.01575 -0.04043 0.00161 0.00205 0.02324 -0.08271 12 -0.00534 -0.02058 -0.03441 0.05516 0.02223 -0.01263 13 0.03893 0.01325 0.06739 0.04501 0.01852 0.03318 14 -0.08163 0.02184 -0.07947 0.00569 -0.04211 0.01847 15 -0.00491 0.01451 0.02507 -0.12665 0.01737 0.00307 16 0.01071 0.09178 -0.01682 -0.00341 0.02659 -0.06731 17 -0.03050 -0.01063 0.02259 -0.00323 -0.00553 0.00791 18 -0.03366 0.01274 -0.00792 0.04020 -0.00126 -0.00665 19 -0.01875 0.01514 -0.01760 -0.01254 -0.02544 0.06806 20 -0.00265 -0.02367 0.01195 -0.00150 0.00542 -0.02096 21 0.03804 0.00552 -0.00141 0.00712 -0.01425 0.01092 22 0.04806 -0.00232 0.00021 0.00596 0.01689 -0.02004 23 0.06634 -0.00394 -0.00093 0.00670 0.02251 -0.03348 24 0.02947 -0.00416 0.00009 0.00251 0.01278 -0.01763 25 -0.02001 -0.01240 0.00938 -0.01125 -0.04117 0.06035 26 0.02622 0.04853 0.01592 0.00404 -0.01424 -0.02654 27 -0.10385 -0.01156 0.01136 -0.00192 0.01335 0.01658 28 -0.03326 -0.05039 0.01601 0.01068 0.01293 0.00044 29 -0.02497 0.04327 -0.04497 -0.01053 -0.00403 -0.00167 30 0.07510 0.04430 -0.01058 -0.00369 -0.00935 0.00420 31 0.01496 -0.05779 0.04747 0.00901 0.00614 -0.04517 32 -0.01028 -0.04245 0.01754 0.00325 -0.00320 0.00556 33 -0.02980 -0.06901 0.03404 0.00845 0.00869 -0.02164 34 0.02290 0.07951 -0.04554 -0.01019 -0.00484 0.01650 35 0.02634 0.01963 -0.03368 -0.00509 -0.00075 0.01583 36 -0.00178 0.04040 -0.04476 -0.00802 -0.00152 0.01670 37 -0.13907 -0.04047 -0.06518 -0.01156 -0.00965 -0.06436 38 -0.03924 -0.00820 0.10410 0.02680 0.09098 0.03042 39 -0.00083 0.01426 0.09587 -0.01781 -0.18748 -0.05352 40 0.02374 0.00429 -0.00453 0.00055 0.00155 -0.00251 41 0.01470 0.00967 0.00900 -0.00414 -0.04034 -0.00143 42 0.01504 -0.00828 -0.03106 0.01763 0.12161 0.03216 43 -0.02864 0.02045 0.17202 -0.22694 0.01203 0.49239 44 -0.11595 0.02491 -0.02264 -0.20930 -0.02476 0.21145 45 0.00168 0.00638 -0.05913 0.72121 -0.20588 0.25269 46 0.00232 0.09060 -0.01764 0.04419 0.01928 -0.07219 47 -0.02355 -0.02209 0.15313 0.11401 0.05342 -0.11855 48 0.01673 0.01011 0.07404 -0.12396 0.07215 -0.05891 49 0.03310 0.00552 -0.00698 -0.00166 -0.00098 0.04285 50 0.01884 0.02380 -0.02888 -0.01943 -0.04015 0.16999 51 0.01716 0.01444 -0.01770 -0.01001 -0.01896 0.07393 52 -0.14391 -0.04545 -0.06854 -0.00763 0.02037 -0.05095 53 -0.10855 0.00113 0.22900 0.03581 0.08935 0.19803 54 -0.03291 -0.00491 0.10718 -0.00360 -0.09877 0.01767 55 -0.01268 -0.00964 0.01944 -0.00031 0.01890 0.00563 56 -0.00896 -0.00096 0.04139 -0.00190 -0.01912 0.01505 57 -0.07014 -0.03900 -0.27253 -0.02273 0.00437 -0.13836 37 38 39 40 41 42 P.Frequency 1159.98 1165.77 1205.49 1257.91 1265.84 1294.86 1 0.02013 -0.00926 0.02424 -0.00199 -0.01948 0.01501 2 -0.03261 0.02045 -0.05249 0.00347 0.05278 -0.06311 3 -0.00143 0.00122 -0.00318 0.00011 0.00536 -0.00772 4 -0.00526 -0.00860 -0.00568 0.00791 -0.02553 0.05236 5 -0.00743 0.00158 0.00281 0.01083 -0.06260 0.09716 6 -0.00314 0.00198 -0.00353 0.00027 -0.01460 0.02322 7 -0.03709 0.03088 -0.04483 -0.00030 0.04679 -0.04408 8 0.00724 -0.00234 0.00326 -0.00244 0.00459 -0.00775 9 -0.00575 0.00502 -0.00804 0.00065 0.00984 -0.00884 10 0.04778 -0.03161 0.05975 -0.01133 -0.01730 -0.06577 11 0.08425 -0.02735 0.11201 -0.03953 -0.03431 0.00438 12 0.03451 -0.02734 0.03347 0.01889 -0.00112 -0.01829 13 0.00239 -0.00156 0.01636 -0.00683 -0.05161 0.02440 14 -0.01881 -0.04447 0.02644 -0.00052 0.01103 0.03385 15 -0.00040 -0.00992 0.01252 -0.00329 -0.00906 0.01458 16 -0.08205 0.00527 -0.07006 0.00247 0.01304 -0.01563 17 0.04919 0.05488 -0.01287 0.01142 0.00835 -0.05846 18 -0.00218 0.01432 -0.01781 0.00345 0.00627 -0.02075 19 0.08720 0.00094 -0.02009 0.01683 -0.01809 -0.03589 20 -0.02248 0.00299 -0.03691 0.05293 -0.12485 -0.02713 21 0.00947 0.00274 -0.01461 0.02588 -0.05079 -0.01550 22 -0.00969 0.00163 0.02264 -0.02455 0.04677 0.02038 23 -0.05109 -0.00170 0.03386 -0.01733 0.03631 0.00431 24 -0.01932 -0.00067 0.01868 -0.01356 0.02644 0.00675 25 0.04003 0.04681 -0.00893 0.06789 -0.07896 0.03989 26 0.03523 -0.11207 -0.14858 -0.03055 -0.00690 -0.02753 27 0.01976 -0.02676 -0.07435 0.00546 -0.03636 0.00142 28 0.02645 0.01805 0.00276 -0.03410 0.00617 -0.08139 29 -0.03071 -0.00573 0.00525 0.01159 -0.00030 0.09355 30 0.00112 0.00382 -0.00180 -0.01048 -0.00023 0.01269 31 -0.03044 -0.06113 -0.03405 0.00516 0.00977 0.05670 32 0.01324 0.00785 0.00094 -0.00249 -0.00378 -0.01984 33 -0.00991 -0.02828 -0.01756 -0.00069 0.00285 0.01860 34 0.00153 0.02169 0.01748 0.00877 -0.00324 -0.00255 35 0.00580 0.04535 0.04357 0.00591 0.00127 -0.03947 36 0.00378 0.03806 0.03571 0.00855 -0.00016 -0.02576 37 -0.04493 0.00669 0.03744 0.00927 0.04896 0.02018 38 -0.02281 -0.02069 0.02671 -0.00002 0.05350 -0.03635 39 -0.02219 0.00651 0.03643 -0.02196 0.02869 -0.00331 40 0.00810 0.00291 -0.00084 -0.01947 -0.00658 -0.00527 41 -0.00419 0.00216 0.00260 0.02807 0.00693 -0.00076 42 -0.00443 -0.00454 0.00220 0.03359 0.01001 0.00484 43 -0.12104 -0.24763 0.11623 -0.17747 0.15033 0.05437 44 -0.06577 -0.15825 0.07546 -0.07463 0.10358 0.04607 45 -0.09390 -0.10828 0.05250 -0.07862 0.04333 0.06523 46 -0.07923 0.01980 -0.07602 0.00597 0.01148 -0.00223 47 0.28769 0.46261 -0.22668 0.04221 0.32120 0.31614 48 0.08254 0.16518 -0.10060 0.02063 0.11426 0.08144 49 0.12260 -0.01180 -0.00421 -0.05926 0.10262 0.08436 50 0.38024 -0.04663 -0.05494 -0.13304 0.22760 0.21678 51 0.16781 -0.01820 -0.03119 -0.06535 0.11573 0.09269 52 -0.05124 0.01768 0.06535 0.12560 0.06264 -0.00160 53 -0.31897 0.42014 -0.03077 -0.42303 -0.25099 0.09266 54 -0.11035 0.14102 0.09636 0.15324 -0.00564 -0.02266 55 -0.01272 -0.01465 0.01074 0.05071 0.00512 0.02108 56 -0.02047 -0.01243 0.01643 0.11048 0.02496 0.01247 57 0.10620 0.04984 -0.09453 -0.68123 -0.18157 -0.02465 43 44 45 46 47 48 P.Frequency 1322.54 1364.19 1385.69 1421.81 1446.60 1519.66 1 -0.00010 -0.00494 0.00942 0.00865 0.00684 0.03208 2 0.00710 0.02049 -0.04405 -0.03490 -0.01530 -0.05261 3 0.00131 0.00217 -0.00512 -0.00417 -0.00144 -0.00220 4 -0.00384 -0.01358 0.04317 0.04862 -0.03304 -0.13721 5 0.00903 -0.02668 0.08020 0.08593 -0.00501 0.07409 6 -0.00008 -0.00499 0.02016 0.02288 -0.00642 -0.01730 7 -0.00742 0.01499 -0.01885 -0.04549 0.01911 0.08713 8 -0.00401 0.00285 -0.00580 -0.01066 0.00250 -0.00651 9 -0.00184 0.00296 -0.00437 -0.01038 0.00459 0.01809 10 0.06764 0.01846 -0.09663 0.02583 -0.02625 -0.05922 11 -0.05619 -0.02369 -0.02404 -0.09833 0.10201 0.01083 12 0.00774 -0.00854 -0.02328 -0.00632 0.00509 -0.01256 13 0.02413 0.01097 -0.01624 0.00783 -0.01216 0.04656 14 0.04165 -0.00595 -0.05887 0.06525 -0.01915 -0.02822 15 0.01531 -0.00024 -0.01976 0.01676 -0.00612 0.00517 16 -0.01506 -0.01094 0.06323 -0.02058 0.02031 0.00350 17 0.01633 0.03620 0.01870 -0.02209 -0.04987 0.06963 18 0.00216 0.00766 0.01792 -0.00851 -0.01178 0.02302 19 -0.01782 0.03113 0.00895 -0.03792 -0.00948 -0.02501 20 0.00601 0.02817 0.09099 -0.06640 0.02719 -0.03037 21 -0.00241 0.01974 0.03825 -0.03684 0.00517 -0.01759 22 0.02192 -0.00744 0.00109 0.01474 -0.00041 0.00656 23 -0.03483 -0.02277 -0.04491 0.03892 -0.00321 -0.00101 24 -0.00684 -0.01034 -0.01689 0.01880 -0.00121 0.00146 25 -0.09180 0.00394 -0.08917 0.01825 -0.03009 0.02080 26 0.01188 -0.05564 -0.03195 0.04616 0.06106 -0.00441 27 -0.01326 -0.04348 -0.04670 0.02216 0.01701 0.00136 28 -0.00063 -0.05558 0.03067 0.09262 0.02642 0.06039 29 -0.00400 0.03461 -0.05813 -0.06927 -0.06458 0.05536 30 -0.00693 -0.00841 -0.02240 0.01139 -0.02443 0.06469 31 0.02011 0.03274 -0.01480 -0.06433 -0.01240 -0.03115 32 -0.00600 -0.01263 0.00549 0.02094 0.00799 0.00135 33 0.00737 0.00971 -0.00340 -0.02234 -0.00325 -0.01587 34 -0.00210 0.00699 0.00626 -0.00655 0.00529 -0.02256 35 0.00072 0.00047 0.03804 0.01536 0.02675 -0.04153 36 -0.00012 0.00401 0.02672 0.00507 0.01970 -0.03715 37 0.00964 0.03709 0.03421 0.01341 0.05460 0.00709 38 -0.03132 0.03772 0.05856 0.02153 -0.13484 -0.01358 39 -0.01637 0.05585 0.03548 0.02469 -0.00094 -0.00260 40 -0.00469 -0.02391 0.00279 -0.01500 -0.02267 -0.00006 41 0.01466 -0.00688 -0.00540 0.00145 0.01747 0.00152 42 0.00975 0.03329 -0.01098 0.00545 0.03057 0.00473 43 -0.32089 -0.13690 0.15142 -0.17272 0.21379 -0.00235 44 -0.10971 -0.07290 0.00628 -0.01294 0.08341 -0.05011 45 -0.11660 -0.04606 0.05265 -0.05041 0.07832 -0.01191 46 -0.03363 -0.01659 0.06955 -0.01953 0.02982 -0.01142 47 -0.26910 -0.10226 -0.04716 0.03399 0.11141 -0.19258 48 -0.09520 -0.03849 0.00096 -0.00118 0.03971 -0.06164 49 0.16375 0.01808 0.07530 -0.03226 0.00599 0.02217 50 0.44508 0.06382 0.20631 -0.11661 0.02137 0.05187 51 0.20215 0.02868 0.09594 -0.05031 0.01369 0.02665 52 0.08054 -0.28400 0.04130 -0.10690 -0.06970 0.00081 53 0.32326 0.08111 -0.20050 -0.01386 0.27750 -0.08765 54 0.24566 -0.72486 0.00272 -0.28217 -0.20266 -0.02979 55 0.00920 0.00845 -0.00069 0.00132 0.01580 -0.00969 56 0.03387 0.01316 -0.00870 0.02556 0.06080 0.00158 57 -0.21015 -0.06557 0.07889 -0.11436 -0.37771 -0.05245 49 50 51 52 53 54 P.Frequency 1537.00 1560.03 1591.45 1669.97 3077.02 3175.81 1 -0.02597 -0.00609 -0.01661 0.01289 -0.00025 -0.00040 2 0.04988 -0.00551 0.02690 -0.01837 0.00058 0.00043 3 0.00260 -0.00225 0.00088 -0.00021 -0.00011 -0.00002 4 0.07084 0.09197 0.04818 -0.03755 0.00136 -0.00049 5 -0.08572 0.01619 -0.04831 0.03211 -0.00148 -0.00065 6 0.00146 0.02271 0.00306 -0.00227 0.00026 -0.00022 7 -0.03289 -0.06119 -0.01272 0.01029 -0.00073 0.00069 8 0.00945 -0.00026 0.00750 -0.00544 0.00061 0.00010 9 -0.00616 -0.01307 -0.00203 0.00153 0.00009 0.00017 10 -0.01673 0.01492 -0.11044 0.11498 0.00032 -0.00033 11 0.03194 0.01478 0.03952 -0.02088 -0.00037 -0.00069 12 0.00008 0.00855 -0.02287 0.02786 0.00050 -0.00010 13 0.00781 -0.08637 0.08430 -0.13066 -0.00019 0.00977 14 0.00064 -0.08467 -0.02509 -0.03266 0.00082 -0.01662 15 0.00281 -0.04377 0.01633 -0.04333 -0.00018 -0.00115 16 0.02123 0.02227 0.00117 0.06136 -0.00093 -0.07648 17 -0.04754 0.14451 0.07228 0.01246 -0.00007 0.00882 18 -0.01194 0.05132 0.02314 0.01755 -0.00020 -0.01580 19 -0.07951 0.04981 -0.10212 -0.13132 0.00050 -0.00053 20 0.07703 -0.07651 -0.05573 0.03301 0.00056 -0.00354 21 0.00958 -0.01652 -0.04824 -0.02221 0.00007 -0.00154 22 0.00790 -0.00386 0.02175 0.01758 -0.00032 -0.00014 23 -0.02363 0.00991 0.00889 -0.01333 -0.00007 0.00078 24 -0.00695 0.00337 0.00911 -0.00056 -0.00018 0.00031 25 0.03324 -0.02539 0.08705 0.10261 0.00049 0.00014 26 -0.03296 0.01241 0.02070 -0.01575 -0.00008 0.00046 27 -0.00673 -0.00353 0.03863 0.02556 0.00062 0.00039 28 0.10485 0.01013 -0.04167 -0.02634 0.00091 -0.00035 29 0.06058 0.04875 -0.05486 -0.01529 0.00125 0.00037 30 0.08990 0.03356 -0.05189 -0.02051 0.00149 -0.00001 31 -0.05708 0.00331 0.00760 0.00221 -0.00049 0.00029 32 0.00456 -0.00450 0.00591 0.00289 -0.00047 -0.00010 33 -0.02716 -0.00135 0.00719 0.00265 -0.00023 0.00006 34 -0.03085 -0.01289 0.01987 0.01040 -0.00033 0.00006 35 -0.04796 -0.02963 0.03426 0.01290 -0.00064 -0.00020 36 -0.04577 -0.02442 0.03053 0.01265 -0.00073 -0.00008 37 0.01197 0.01511 0.00725 -0.03132 0.07290 -0.00049 38 0.00017 -0.05087 -0.01327 0.01264 0.00677 -0.00007 39 0.00928 -0.00649 -0.00039 -0.00537 -0.02915 0.00019 40 -0.00481 -0.00674 -0.00053 0.00088 0.00023 -0.00014 41 -0.00068 0.00938 -0.00354 -0.00027 0.00045 0.00015 42 0.00368 0.00924 -0.00450 -0.00473 -0.00132 -0.00001 43 0.01423 0.10357 -0.05827 0.12455 0.00365 -0.10591 44 0.00185 -0.00517 -0.10355 0.08828 -0.00822 0.21548 45 0.00156 0.00911 -0.03310 0.04876 -0.00238 0.02077 46 0.02358 0.01352 -0.01495 0.05960 0.01083 0.90040 47 -0.01598 -0.13781 -0.24554 -0.02265 -0.00125 -0.09648 48 0.00448 -0.03589 -0.08742 0.00900 0.00246 0.18878 49 0.06288 -0.03936 0.05182 0.06565 0.00117 0.01096 50 0.16764 -0.10953 0.13148 0.18160 -0.00195 0.00643 51 0.07858 -0.05072 0.06037 0.08404 -0.00071 0.00498 52 -0.00280 0.00468 0.00358 -0.04745 -0.88436 0.00801 53 -0.03354 0.13712 -0.07430 0.00267 -0.08640 0.00025 54 -0.06341 0.00074 -0.01722 -0.04007 0.35809 -0.00333 55 0.00356 0.00198 0.01053 -0.00479 -0.00344 0.00114 56 0.01362 0.02073 -0.00039 -0.00745 0.00305 -0.00162 57 -0.06143 -0.12891 0.02358 0.03431 -0.00488 -0.00034 55 56 57 P.Frequency 3222.54 3814.59 3856.53 1 0.00087 -0.00006 -0.00009 2 -0.00024 0.00016 0.00009 3 0.00017 0.00001 -0.00000 4 -0.00179 0.00027 0.00017 5 0.00087 -0.00023 0.00004 6 -0.00029 0.00004 0.00006 7 0.00054 -0.00010 -0.00002 8 -0.00010 0.00008 -0.00002 9 0.00013 -0.00005 -0.00002 10 0.00309 -0.00023 0.00047 11 0.00042 -0.00005 0.00019 12 0.00091 0.00012 0.00005 13 -0.03515 0.00005 -0.00051 14 0.07161 0.00004 -0.00016 15 0.00706 0.00004 -0.00013 16 -0.02088 -0.00008 0.00154 17 -0.00032 -0.00013 0.00060 18 -0.00510 -0.00014 0.00062 19 -0.00009 -0.00014 -0.00293 20 -0.00091 0.00017 0.00016 21 -0.00049 -0.00008 -0.00064 22 -0.00043 0.00154 -0.05596 23 0.00028 -0.00056 0.01915 24 0.00002 0.00019 -0.00679 25 0.00001 0.00034 0.00082 26 0.00011 -0.00029 -0.00017 27 0.00017 -0.00011 0.00006 28 -0.00016 -0.00244 -0.00048 29 0.00069 0.00077 -0.00025 30 0.00034 -0.00063 -0.00037 31 0.00039 0.00153 0.00020 32 -0.00017 -0.00063 -0.00008 33 0.00008 0.00045 0.00004 34 -0.00007 0.00049 0.00005 35 -0.00049 0.00011 0.00042 36 -0.00033 0.00030 0.00034 37 -0.00071 0.00097 -0.00005 38 -0.00029 -0.00135 -0.00014 39 0.00044 0.00024 0.00027 40 -0.00011 0.03640 0.00099 41 0.00014 -0.04705 -0.00124 42 -0.00003 -0.00198 -0.00004 43 0.39799 0.00029 -0.00132 44 -0.82940 -0.00112 0.00381 45 -0.08186 -0.00008 0.00068 46 0.23228 0.00256 -0.00877 47 -0.02273 -0.00064 -0.00114 48 0.04983 0.00063 -0.00242 49 0.00632 -0.02462 0.90724 50 0.00039 0.00849 -0.31715 51 0.00150 -0.00283 0.10627 52 0.01072 0.00293 0.00147 53 -0.00019 0.00196 -0.00002 54 -0.00518 -0.00530 -0.00103 55 0.00075 -0.59339 -0.01620 56 -0.00126 0.76283 0.02066 57 -0.00116 0.03211 0.00039 ---------------------------------------------------------------------------- Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- 1 -0.000 || -0.037 0.145 0.066 2 -0.000 || 0.081 0.160 0.041 3 -0.000 || -0.070 0.017 -0.108 4 0.000 || -0.146 -0.246 -0.001 5 0.000 || 0.118 0.155 -0.327 6 0.000 || 0.103 -0.063 -0.070 7 68.927 || -0.165 -0.251 0.206 8 102.598 || 0.067 0.076 0.027 9 109.480 || -0.142 -0.073 -0.025 10 126.882 || -0.042 0.253 0.161 11 175.445 || -0.224 0.075 -0.162 12 190.798 || -0.234 -0.093 -0.026 13 216.410 || 0.296 -0.100 0.163 14 282.037 || -0.198 -0.177 -0.044 15 340.725 || 0.135 0.257 0.328 16 345.436 || 0.015 -0.000 0.037 17 387.456 || -0.013 -0.028 0.731 18 414.239 || -0.098 -0.021 -0.891 19 435.418 || -0.435 -0.312 0.439 20 476.365 || 1.007 0.644 0.084 21 479.931 || 0.261 -0.359 0.140 22 528.772 || -0.199 0.210 -0.335 23 560.227 || 0.728 0.087 0.194 24 624.982 || -0.087 -0.311 0.042 25 636.871 || -0.235 0.138 0.622 26 689.825 || -0.138 -0.054 0.877 27 723.215 || -0.017 0.230 -0.757 28 747.150 || -0.099 -0.376 -0.011 29 799.943 || 0.349 0.215 -0.235 30 812.741 || -0.043 0.276 -0.119 31 841.074 || 0.457 0.056 -0.002 32 849.070 || 0.315 -0.042 0.297 33 929.245 || 0.162 -0.054 0.153 34 967.196 || -0.364 -0.837 -0.300 35 994.638 || -0.504 0.338 -1.694 36 1083.525 || 1.378 0.823 -0.030 37 1159.976 || 1.387 -1.579 -0.033 38 1165.770 || -0.357 -0.671 -0.066 39 1205.489 || -0.588 -0.158 -0.219 40 1257.907 || 0.734 -1.381 1.171 41 1265.842 || -0.889 -3.338 -1.284 42 1294.858 || -0.069 6.865 1.886 43 1322.535 || 0.743 0.420 -0.113 44 1364.186 || 0.815 -0.323 0.036 45 1385.687 || 3.058 1.608 1.087 46 1421.809 || -1.690 -0.157 -0.152 47 1446.603 || -0.353 1.388 0.868 48 1519.661 || 1.128 -1.746 -0.595 49 1537.004 || 1.754 1.903 1.764 50 1560.030 || 0.619 -2.179 -0.584 51 1591.450 || -0.200 -0.680 -0.553 52 1669.968 || -2.291 0.196 -0.650 53 3077.017 || 0.149 -0.045 -0.588 54 3175.813 || -0.173 -0.040 -0.084 55 3222.543 || 0.124 -0.065 0.008 56 3814.593 || -0.074 0.619 0.060 57 3856.527 || 1.087 0.596 0.558 ---------------------------------------------------------------------------- ---------------------------------------------------------------------------- Normal Eigenvalue || Projected Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- 1 -0.000 || 0.001156 0.027 1.127 0.110 2 -0.000 || 0.001473 0.034 1.436 0.140 3 -0.000 || 0.000732 0.017 0.714 0.070 4 0.000 || 0.003548 0.082 3.459 0.338 5 0.000 || 0.006282 0.145 6.124 0.599 6 0.000 || 0.000850 0.020 0.829 0.081 7 68.927 || 0.005752 0.133 5.608 0.548 8 102.598 || 0.000473 0.011 0.461 0.045 9 109.480 || 0.001138 0.026 1.109 0.108 10 126.882 || 0.003979 0.092 3.879 0.379 11 175.445 || 0.003562 0.082 3.473 0.339 12 190.798 || 0.002778 0.064 2.708 0.265 13 216.410 || 0.005396 0.124 5.260 0.514 14 282.037 || 0.003142 0.072 3.063 0.299 15 340.725 || 0.008321 0.192 8.112 0.793 16 345.436 || 0.000069 0.002 0.067 0.007 17 387.456 || 0.023220 0.536 22.636 2.213 18 414.239 || 0.034871 0.805 33.994 3.323 19 435.418 || 0.020797 0.480 20.274 1.982 20 476.365 || 0.062215 1.435 60.650 5.929 21 479.931 || 0.009403 0.217 9.167 0.896 22 528.772 || 0.008495 0.196 8.281 0.809 23 560.227 || 0.024924 0.575 24.298 2.375 24 624.982 || 0.004598 0.106 4.483 0.438 25 636.871 || 0.019990 0.461 19.487 1.905 26 689.825 || 0.034286 0.791 33.424 3.267 27 723.215 || 0.027169 0.627 26.486 2.589 28 747.150 || 0.006570 0.152 6.405 0.626 29 799.943 || 0.009682 0.223 9.439 0.923 30 812.741 || 0.003995 0.092 3.895 0.381 31 841.074 || 0.009202 0.212 8.970 0.877 32 849.070 || 0.008210 0.189 8.004 0.782 33 929.245 || 0.002271 0.052 2.214 0.216 34 967.196 || 0.040010 0.923 39.003 3.813 35 994.638 || 0.140284 3.236 136.756 13.368 36 1083.525 || 0.111664 2.576 108.856 10.641 37 1159.976 || 0.191528 4.419 186.711 18.252 38 1165.770 || 0.025218 0.582 24.584 2.403 39 1205.489 || 0.018162 0.419 17.705 1.731 40 1257.907 || 0.165464 3.817 161.302 15.768 41 1265.842 || 0.588638 13.580 573.833 56.094 42 1294.858 || 2.196803 50.682 2141.553 209.344 43 1322.535 || 0.032100 0.741 31.293 3.059 44 1364.186 || 0.033347 0.769 32.508 3.178 45 1385.687 || 0.568583 13.118 554.283 54.183 46 1421.809 || 0.125931 2.905 122.764 12.001 47 1446.603 || 0.121588 2.805 118.530 11.587 48 1519.661 || 0.202685 4.676 197.587 19.315 49 1537.004 || 0.425313 9.812 414.616 40.530 50 1560.030 || 0.237287 5.474 231.319 22.612 51 1591.450 || 0.035039 0.808 34.157 3.339 52 1669.968 || 0.247596 5.712 241.369 23.595 53 3077.017 || 0.016016 0.370 15.614 1.526 54 3175.813 || 0.001674 0.039 1.632 0.160 55 3222.543 || 0.000858 0.020 0.837 0.082 56 3814.593 || 0.017024 0.393 16.596 1.622 57 3856.527 || 0.080067 1.847 78.054 7.630 ---------------------------------------------------------------------------- vib:animation F Task times cpu: 6785.7s wall: 7441.7s NWChem Input Module ------------------- unset: warning: scf:converged is not in the database NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 27 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 27 5s4p2d O 6-311++G(2d,2p) 11 27 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 solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 -0.27548763 -6.78882865 -1.46613534 1.576 2 -1.35867070 -4.71291941 -1.35052304 2.126 3 -3.64283299 -4.48255549 -1.75672049 1.576 4 0.03427749 -2.54637495 -0.70701558 1.635 5 2.54095175 -2.78164927 -0.09748665 1.635 6 3.92494834 -0.74697741 0.80892516 1.635 7 2.71514844 1.55009924 1.34207526 1.635 8 4.08526191 3.43450349 2.39320069 1.576 9 0.16682437 1.85840306 0.78369147 1.635 10 -1.17049866 4.06187248 1.34533755 2.126 11 -3.29670644 4.30603745 0.35040459 1.576 12 -0.29257949 5.68694212 2.76326408 1.576 13 -1.26939523 -0.05608462 -0.74482146 2.096 14 -1.55290519 0.76449046 -3.32425976 1.576 15 3.40252049 -4.62634740 -0.28661179 1.172 16 5.92008869 -0.94633069 1.23246161 1.172 17 5.77622192 2.80395244 2.57631644 1.172 18 -3.16377712 -0.26044337 0.04818530 1.172 19 -2.66512567 2.19913282 -3.20238807 1.172 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 62, 0 ) 0 2 ( 58, 0 ) 0 3 ( 59, 0 ) 0 4 ( 10, 0 ) 0 5 ( 38, 0 ) 0 6 ( 43, 0 ) 0 7 ( 29, 0 ) 0 8 ( 65, 0 ) 0 9 ( 8, 0 ) 0 10 ( 54, 0 ) 0 11 ( 57, 0 ) 0 12 ( 60, 0 ) 0 13 ( 35, 0 ) 0 14 ( 61, 0 ) 0 15 ( 61, 0 ) 0 16 ( 68, 0 ) 0 17 ( 61, 0 ) 0 18 ( 29, 0 ) 0 19 ( 48, 0 ) 0 number of -cosmo- surface points = 906 molecular surface = 185.098 angstrom**2 molecular volume = 103.552 angstrom**3 G(cav/disp) = 1.785 kcal/mol -lineq- algorithm = 0 -bem- low level = 3 -bem- from -octahedral- gaussian surface charge width = 4.50000 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 6.000 1.635 7 6.000 1.635 8 8.000 1.576 9 6.000 1.635 10 7.000 2.126 11 8.000 1.576 12 8.000 1.576 13 6.000 2.096 14 8.000 1.576 15 1.000 1.172 16 1.000 1.172 17 1.000 1.172 18 1.000 1.172 19 1.000 1.172 ...... end of -cosmo- initialization ...... Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 19 No. of electrons : 104 Alpha electrons : 52 Beta electrons : 52 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: 428 number of shells: 184 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-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: 911 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 5 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 1.12297E-06 Largest S eigenvalue : 8.77818E-06 !! The overlap matrix has 5 vectors deemed linearly dependent with eigenvalues: 1.12D-06 1.81D-06 2.34D-06 7.51D-06 8.78D-06 Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe0 formula=C6H5N2O6 charge=-1 mult=1 Time after variat. SCF: 9698.0 Time prior to 1st pass: 9698.0 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.25 62245090 Stack Space remaining (MW): 62.26 62256420 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -791.7671951776 -1.72D+03 7.19D-08 5.27D-09 9705.7 d= 0,ls=0.0,diis 2 -791.7671951775 1.11D-10 5.54D-08 6.42D-09 9713.2 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62241434 Stack Space remaining (MW): 62.26 62256420 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.0,diis 1 -791.8597787810 -9.26D-02 4.28D-03 2.35D-02 9721.5 d= 0,ls=0.0,diis 2 -791.8672172014 -7.44D-03 4.58D-04 1.94D-02 9729.8 d= 0,ls=0.0,diis 3 -791.8689524021 -1.74D-03 2.83D-04 4.09D-03 9737.9 d= 0,ls=0.0,diis 4 -791.8693952885 -4.43D-04 9.73D-05 8.32D-04 9745.9 d= 0,ls=0.0,diis 5 -791.8694664648 -7.12D-05 3.67D-05 2.09D-04 9754.3 d= 0,ls=0.0,diis 6 -791.8694856978 -1.92D-05 1.10D-05 2.11D-05 9762.5 d= 0,ls=0.0,diis 7 -791.8694878136 -2.12D-06 4.11D-06 4.77D-06 9770.7 d= 0,ls=0.0,diis 8 -791.8694883218 -5.08D-07 1.68D-06 3.65D-07 9778.9 Total DFT energy = -791.869488321806 One electron energy = -2960.241616606743 Coulomb energy = 1323.569166982514 Exchange-Corr. energy = -99.220864613213 Nuclear repulsion energy = 929.044202833745 COSMO energy = 14.979623081890 Numeric. integr. density = 104.000003343133 Total iterative time = 80.9s COSMO solvation results ----------------------- gas phase energy = -791.767195177524 sol phase energy = -791.869488321806 (electrostatic) solvation energy = 0.102293144282 ( 64.19 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.925736D+01 MO Center= 2.2D+00, 1.8D+00, 1.3D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 190 0.551691 8 O s 191 0.469507 8 O s Vector 2 Occ=2.000000D+00 E=-1.922425D+01 MO Center= -1.6D-01, 3.0D+00, 1.5D+00, r^2= 3.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 298 0.550550 12 O s 299 0.468616 12 O s 271 -0.035154 11 O s 272 -0.029886 11 O s 257 -0.028254 10 N s Vector 3 Occ=2.000000D+00 E=-1.922407D+01 MO Center= -1.7D+00, 2.3D+00, 1.9D-01, r^2= 3.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 0.550551 11 O s 272 0.468626 11 O s 298 0.035154 12 O s 299 0.029960 12 O s 257 -0.025069 10 N s Vector 4 Occ=2.000000D+00 E=-1.922386D+01 MO Center= -1.9D+00, -2.4D+00, -9.3D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.551667 3 O s 56 0.469571 3 O s 41 -0.026302 2 N s Vector 5 Occ=2.000000D+00 E=-1.921944D+01 MO Center= -1.5D-01, -3.6D+00, -7.8D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.551674 1 O s 2 0.469574 1 O s 41 -0.026492 2 N s Vector 6 Occ=2.000000D+00 E=-1.921130D+01 MO Center= -8.2D-01, 4.0D-01, -1.8D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 352 0.551693 14 O s 353 0.469529 14 O s Vector 7 Occ=2.000000D+00 E=-1.461096D+01 MO Center= -6.2D-01, 2.1D+00, 7.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 244 0.557911 10 N s 245 0.465537 10 N s Vector 8 Occ=2.000000D+00 E=-1.460721D+01 MO Center= -7.2D-01, -2.5D+00, -7.1D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.557910 2 N s 29 0.465538 2 N s Vector 9 Occ=2.000000D+00 E=-1.032380D+01 MO Center= 1.4D+00, 8.2D-01, 7.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 163 0.563376 7 C s 164 0.463080 7 C s 95 -0.029100 4 C s Vector 10 Occ=2.000000D+00 E=-1.029649D+01 MO Center= -6.7D-01, -3.0D-02, -3.9D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 325 0.563476 13 C s 326 0.462998 13 C s Vector 11 Occ=2.000000D+00 E=-1.026805D+01 MO Center= 8.8D-02, 9.8D-01, 4.1D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 217 0.563283 9 C s 218 0.463044 9 C s Vector 12 Occ=2.000000D+00 E=-1.026182D+01 MO Center= 2.0D-02, -1.3D+00, -3.7D-01, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 0.562949 4 C s 83 0.462820 4 C s Vector 13 Occ=2.000000D+00 E=-1.025136D+01 MO Center= 1.3D+00, -1.5D+00, -5.2D-02, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 0.562874 5 C s 110 0.462829 5 C s Vector 14 Occ=2.000000D+00 E=-1.022677D+01 MO Center= 2.1D+00, -4.0D-01, 4.3D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 136 0.563198 6 C s 137 0.463069 6 C s 95 -0.028008 4 C s 149 0.027728 6 C s Vector 15 Occ=2.000000D+00 E=-1.253119D+00 MO Center= -7.5D-01, 2.4D+00, 7.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 249 0.400096 10 N s 303 0.267791 12 O s 276 0.251004 11 O s 257 0.206725 10 N s 307 0.207316 12 O s 280 0.190212 11 O s 253 0.158345 10 N s 245 -0.143166 10 N s 311 -0.103790 12 O s 299 -0.095647 12 O s Vector 16 Occ=2.000000D+00 E=-1.251317D+00 MO Center= -8.9D-01, -2.7D+00, -7.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.400421 2 N s 60 0.268310 3 O s 6 0.253069 1 O s 41 0.203235 2 N s 64 0.203361 3 O s 10 0.195123 1 O s 37 0.150199 2 N s 29 -0.143209 2 N s 14 -0.097696 1 O s 56 -0.095783 3 O s Vector 17 Occ=2.000000D+00 E=-1.120618D+00 MO Center= 2.1D+00, 1.6D+00, 1.2D+00, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 195 0.500662 8 O s 199 0.426641 8 O s 168 0.180717 7 C s 191 -0.175997 8 O s 190 -0.109365 8 O s 173 -0.087991 7 C px 399 0.084778 17 H s 226 -0.080709 9 C s 174 -0.079982 7 C py 197 -0.076195 8 O py Vector 18 Occ=2.000000D+00 E=-1.074816D+00 MO Center= -8.2D-01, 1.4D+00, 2.1D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 303 -0.288125 12 O s 276 0.275263 11 O s 357 0.253492 14 O s 307 -0.250863 12 O s 280 0.242878 11 O s 361 0.216491 14 O s 6 -0.117406 1 O s 250 -0.113370 10 N px 330 0.104993 13 C s 299 0.101157 12 O s Vector 19 Occ=2.000000D+00 E=-1.070084D+00 MO Center= -8.8D-01, -2.1D+00, -5.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.337139 1 O s 60 -0.327443 3 O s 10 0.297351 1 O s 64 -0.288925 3 O s 34 0.157999 2 N px 276 0.136030 11 O s 303 -0.132403 12 O s 280 0.120996 11 O s 2 -0.118543 1 O s 307 -0.116297 12 O s Vector 20 Occ=2.000000D+00 E=-1.059240D+00 MO Center= -8.7D-01, 7.4D-01, -9.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 357 0.426395 14 O s 361 0.366994 14 O s 276 -0.192164 11 O s 280 -0.168840 11 O s 303 0.158666 12 O s 353 -0.150187 14 O s 307 0.142286 12 O s 330 0.140984 13 C s 352 -0.093353 14 O s 60 -0.091181 3 O s Vector 21 Occ=2.000000D+00 E=-9.054323D-01 MO Center= 4.0D-01, -2.8D-01, 1.3D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.226206 4 C s 222 0.206172 9 C s 114 0.199029 5 C s 95 0.197070 4 C s 41 -0.163089 2 N s 149 -0.156302 6 C s 91 0.155145 4 C s 141 0.153988 6 C s 168 0.152922 7 C s 226 0.148970 9 C s Vector 22 Occ=2.000000D+00 E=-8.580924D-01 MO Center= -8.0D-02, 1.1D-01, 1.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 222 0.261533 9 C s 257 -0.231480 10 N s 87 -0.219432 4 C s 41 0.167730 2 N s 253 0.152268 10 N s 114 -0.141983 5 C s 226 0.137127 9 C s 280 -0.130158 11 O s 276 -0.129429 11 O s 249 0.127223 10 N s Vector 23 Occ=2.000000D+00 E=-8.119644D-01 MO Center= 7.1D-01, -4.7D-01, 1.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.280839 6 C s 145 0.165279 6 C s 168 0.160787 7 C s 114 0.154363 5 C s 37 -0.143721 2 N s 87 -0.132663 4 C s 33 -0.124558 2 N s 41 0.122130 2 N s 60 0.113847 3 O s 64 0.114047 3 O s Vector 24 Occ=2.000000D+00 E=-7.309295D-01 MO Center= -3.0D-01, 1.1D-01, -1.5D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 330 0.310039 13 C s 334 0.183362 13 C s 249 -0.178059 10 N s 253 -0.176044 10 N s 114 -0.141630 5 C s 307 0.139983 12 O s 303 0.131290 12 O s 357 -0.123811 14 O s 224 -0.120687 9 C py 326 -0.117170 13 C s Vector 25 Occ=2.000000D+00 E=-7.212017D-01 MO Center= 7.2D-01, -2.0D-01, 2.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 168 0.286495 7 C s 114 -0.225259 5 C s 172 0.189460 7 C s 33 0.174363 2 N s 37 0.168375 2 N s 95 0.133861 4 C s 64 -0.131683 3 O s 118 -0.129052 5 C s 60 -0.125628 3 O s 149 -0.125383 6 C s Vector 26 Occ=2.000000D+00 E=-6.576473D-01 MO Center= 1.0D+00, -3.7D-02, 3.1D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 141 0.241339 6 C s 145 0.213317 6 C s 149 -0.201001 6 C s 95 0.199510 4 C s 114 -0.155821 5 C s 118 -0.141172 5 C s 196 0.128368 8 O px 64 -0.124279 3 O s 33 0.120452 2 N s 170 -0.119027 7 C py Vector 27 Occ=2.000000D+00 E=-6.094162D-01 MO Center= -2.3D-01, 6.5D-01, 2.4D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 0.224156 12 O s 249 -0.193353 10 N s 303 0.192289 12 O s 253 -0.177683 10 N s 280 0.173868 11 O s 10 -0.166055 1 O s 226 0.161070 9 C s 340 0.152062 13 C py 33 0.149252 2 N s 276 0.144737 11 O s Vector 28 Occ=2.000000D+00 E=-5.901359D-01 MO Center= 4.8D-01, 5.6D-01, 4.1D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 196 0.159756 8 O px 307 -0.139198 12 O s 149 -0.121246 6 C s 303 -0.115170 12 O s 200 0.113508 8 O px 251 0.113069 10 N py 95 0.107289 4 C s 192 0.107519 8 O px 334 -0.105820 13 C s 280 -0.105004 11 O s Vector 29 Occ=2.000000D+00 E=-5.799015D-01 MO Center= -1.1D-01, -1.1D+00, -2.9D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.254231 6 C s 95 0.247154 4 C s 64 -0.215006 3 O s 10 -0.181600 1 O s 60 -0.180294 3 O s 196 -0.152011 8 O px 6 -0.151172 1 O s 33 0.140474 2 N s 61 0.137609 3 O px 37 0.126804 2 N s Vector 30 Occ=2.000000D+00 E=-5.575922D-01 MO Center= -5.4D-01, -7.5D-02, -1.9D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.172855 2 N pz 252 0.130833 10 N pz 250 -0.127748 10 N px 32 0.109483 2 N pz 40 0.108601 2 N pz 280 -0.102489 11 O s 279 0.096478 11 O pz 333 0.094066 13 C pz 63 0.092145 3 O pz 9 0.090522 1 O pz Vector 31 Occ=2.000000D+00 E=-5.491352D-01 MO Center= -7.1D-01, 1.2D+00, 3.5D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 252 0.243399 10 N pz 248 0.154524 10 N pz 36 -0.145229 2 N pz 256 0.145949 10 N pz 277 -0.134595 11 O px 251 -0.124542 10 N py 280 0.118237 11 O s 305 -0.114410 12 O py 281 -0.099247 11 O px 276 0.095574 11 O s Vector 32 Occ=2.000000D+00 E=-5.463958D-01 MO Center= -3.8D-01, -5.5D-01, -3.8D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 -0.156641 12 O s 10 0.145227 1 O s 36 0.142746 2 N pz 64 -0.132694 3 O s 34 -0.128432 2 N px 280 0.127618 11 O s 303 -0.123709 12 O s 8 -0.119707 1 O py 6 0.115775 1 O s 250 0.109717 10 N px Vector 33 Occ=2.000000D+00 E=-5.338322D-01 MO Center= -6.9D-02, 2.1D-02, 5.7D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.255703 4 C s 149 -0.250592 6 C s 280 0.187090 11 O s 250 0.169170 10 N px 276 0.140146 11 O s 87 0.128590 4 C s 35 -0.126722 2 N py 115 -0.123883 5 C px 277 -0.120114 11 O px 169 0.110298 7 C px Vector 34 Occ=2.000000D+00 E=-5.325919D-01 MO Center= -5.7D-01, -6.0D-01, -1.4D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -0.186077 3 O s 10 0.180458 1 O s 307 0.177615 12 O s 34 -0.163486 2 N px 61 0.152893 3 O px 8 -0.147635 1 O py 6 0.133616 1 O s 60 -0.133678 3 O s 303 0.130461 12 O s 251 -0.107272 10 N py Vector 35 Occ=2.000000D+00 E=-5.237900D-01 MO Center= -7.3D-01, 5.3D-02, -5.7D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.166053 2 N pz 359 -0.160724 14 O py 358 0.142834 14 O px 420 -0.130541 19 H s 333 -0.128760 13 C pz 361 0.128107 14 O s 307 0.125050 12 O s 363 -0.113789 14 O py 334 -0.111727 13 C s 355 -0.109824 14 O py Vector 36 Occ=2.000000D+00 E=-5.020597D-01 MO Center= 5.4D-01, -5.5D-01, -3.4D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -0.157592 6 C s 95 0.153868 4 C s 116 -0.154469 5 C py 199 -0.142054 8 O s 197 -0.134859 8 O py 380 0.123952 15 H s 64 -0.121622 3 O s 61 0.118101 3 O px 34 -0.114550 2 N px 332 0.114995 13 C py Vector 37 Occ=2.000000D+00 E=-4.701012D-01 MO Center= 3.2D-01, 2.3D-01, -6.6D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 331 0.198828 13 C px 142 0.141952 6 C px 327 0.130898 13 C px 390 0.125500 16 H s 168 -0.113391 7 C s 410 -0.113953 18 H s 149 0.111087 6 C s 359 0.110400 14 O py 95 -0.109179 4 C s 41 0.108237 2 N s Vector 38 Occ=2.000000D+00 E=-4.559335D-01 MO Center= 8.3D-01, -3.5D-02, -6.6D-03, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 360 0.151451 14 O pz 116 0.141674 5 C py 332 0.140325 13 C py 142 -0.136986 6 C px 364 0.129452 14 O pz 199 0.117978 8 O s 197 0.113892 8 O py 390 -0.105827 16 H s 356 0.102162 14 O pz 112 0.097658 5 C py Vector 39 Occ=2.000000D+00 E=-4.417937D-01 MO Center= 1.5D+00, 1.1D+00, 7.9D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 198 0.272919 8 O pz 95 -0.246911 4 C s 149 0.244515 6 C s 202 0.243973 8 O pz 171 0.185930 7 C pz 194 0.182270 8 O pz 167 0.116976 7 C pz 196 -0.110715 8 O px 233 -0.107520 9 C pz 231 -0.094693 9 C px Vector 40 Occ=2.000000D+00 E=-4.215168D-01 MO Center= 1.5D+00, 1.2D-01, 3.2D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 197 0.204373 8 O py 142 0.163171 6 C px 201 0.161460 8 O py 390 0.143510 16 H s 115 -0.142449 5 C px 193 0.138392 8 O py 199 0.125238 8 O s 138 0.109851 6 C px 389 0.109620 16 H s 360 0.106377 14 O pz Vector 41 Occ=2.000000D+00 E=-4.029115D-01 MO Center= 6.8D-01, 5.3D-01, -1.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 360 0.188503 14 O pz 197 -0.183481 8 O py 95 0.179552 4 C s 149 -0.178060 6 C s 364 0.165110 14 O pz 361 -0.159951 14 O s 201 -0.153582 8 O py 199 -0.142155 8 O s 170 0.129926 7 C py 356 0.127706 14 O pz Vector 42 Occ=2.000000D+00 E=-3.801436D-01 MO Center= 1.3D-01, -1.4D-01, -3.1D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 361 -0.149775 14 O s 359 0.148800 14 O py 95 0.136328 4 C s 363 0.129561 14 O py 149 -0.127897 6 C s 88 -0.124855 4 C px 380 0.125457 15 H s 115 0.117294 5 C px 331 0.113603 13 C px 89 0.110364 4 C py Vector 43 Occ=2.000000D+00 E=-3.465934D-01 MO Center= 8.9D-01, -7.0D-01, 4.2D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.213138 5 C pz 198 -0.164119 8 O pz 144 0.157315 6 C pz 121 0.154377 5 C pz 202 -0.152999 8 O pz 90 0.138183 4 C pz 113 0.133400 5 C pz 63 -0.126797 3 O pz 67 -0.118584 3 O pz 148 0.116371 6 C pz Vector 44 Occ=2.000000D+00 E=-3.330432D-01 MO Center= -6.7D-01, 7.8D-01, 2.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 278 0.201690 11 O py 257 0.197312 10 N s 282 0.194041 11 O py 305 0.160346 12 O py 309 0.141822 12 O py 274 0.139136 11 O py 304 -0.138336 12 O px 308 -0.137505 12 O px 62 -0.132474 3 O py 66 -0.127952 3 O py Vector 45 Occ=2.000000D+00 E=-3.323493D-01 MO Center= -9.4D-01, -1.2D+00, -5.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.196900 3 O py 66 0.192342 3 O py 41 -0.170937 2 N s 278 0.168367 11 O py 9 0.162347 1 O pz 282 0.161759 11 O py 13 0.151544 1 O pz 58 0.135589 3 O py 8 0.126922 1 O py 11 0.121185 1 O px Vector 46 Occ=2.000000D+00 E=-3.282028D-01 MO Center= -9.1D-01, -1.2D+00, -3.7D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.248868 1 O pz 63 -0.239461 3 O pz 13 0.231500 1 O pz 67 -0.222338 3 O pz 149 0.191233 6 C s 95 -0.186706 4 C s 5 0.167592 1 O pz 59 -0.161414 3 O pz 278 -0.150598 11 O py 282 -0.142886 11 O py Vector 47 Occ=2.000000D+00 E=-3.270656D-01 MO Center= -9.1D-01, 1.1D+00, 2.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 279 0.240324 11 O pz 283 0.227563 11 O pz 306 -0.174635 12 O pz 310 -0.166837 12 O pz 275 0.162631 11 O pz 305 0.141732 12 O py 309 0.128424 12 O py 277 -0.125176 11 O px 63 0.118444 3 O pz 281 -0.117455 11 O px Vector 48 Occ=2.000000D+00 E=-3.117103D-01 MO Center= -9.0D-01, -4.1D-01, -1.0D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 0.240995 14 O px 362 0.231494 14 O px 359 0.185905 14 O py 363 0.183772 14 O py 62 0.181915 3 O py 66 0.169508 3 O py 354 0.163478 14 O px 7 -0.144612 1 O px 11 -0.132504 1 O px 355 0.125764 14 O py Vector 49 Occ=2.000000D+00 E=-3.068288D-01 MO Center= -8.0D-01, 1.3D+00, 4.8D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 0.260251 12 O px 308 0.241738 12 O px 278 0.220933 11 O py 282 0.218204 11 O py 300 0.177984 12 O px 62 -0.160338 3 O py 66 -0.154784 3 O py 274 0.149645 11 O py 279 0.131842 11 O pz 309 -0.129859 12 O py Vector 50 Occ=2.000000D+00 E=-3.024896D-01 MO Center= -7.0D-01, -1.2D+00, -4.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.243198 1 O px 11 0.229896 1 O px 149 0.222928 6 C s 95 -0.213507 4 C s 62 -0.206979 3 O py 66 -0.201199 3 O py 3 0.166544 1 O px 304 -0.151186 12 O px 308 -0.145194 12 O px 58 -0.140871 3 O py Vector 51 Occ=2.000000D+00 E=-2.734572D-01 MO Center= 4.5D-01, 5.6D-01, 3.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 225 0.215867 9 C pz 198 -0.172726 8 O pz 202 -0.168115 8 O pz 229 0.157606 9 C pz 90 -0.145747 4 C pz 171 0.141446 7 C pz 221 0.136171 9 C pz 94 -0.122381 4 C pz 175 0.120639 7 C pz 194 -0.115890 8 O pz Vector 52 Occ=2.000000D+00 E=-2.156444D-01 MO Center= 3.6D-01, -4.1D-01, 2.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 148 -0.208326 6 C pz 144 -0.204142 6 C pz 94 0.203064 4 C pz 90 0.197894 4 C pz 225 0.149707 9 C pz 229 0.147993 9 C pz 140 -0.129506 6 C pz 86 0.125242 4 C pz 13 -0.120816 1 O pz 67 -0.117609 3 O pz Vector 53 Occ=0.000000D+00 E=-9.496029D-02 MO Center= 3.2D-02, -1.5D-01, 1.5D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 0.223523 2 N pz 175 0.200836 7 C pz 36 0.193808 2 N pz 121 -0.193463 5 C pz 256 -0.176320 10 N pz 171 0.171952 7 C pz 117 -0.170253 5 C pz 67 -0.159972 3 O pz 252 -0.158617 10 N pz 125 -0.148608 5 C pz Vector 54 Occ=0.000000D+00 E=-5.107718D-02 MO Center= -3.1D-01, -1.3D-01, -9.2D-04, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.497102 6 C s 95 -0.432725 4 C s 340 -0.399057 13 C py 412 -0.284389 18 H s 40 0.279368 2 N pz 98 -0.254355 4 C pz 233 -0.235622 9 C pz 36 0.232918 2 N pz 44 0.229193 2 N pz 422 0.227735 19 H s Vector 55 Occ=0.000000D+00 E= 3.088759D-03 MO Center= 6.7D-01, -7.0D-02, 2.2D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.616284 4 C s 149 -3.411519 6 C s 412 -1.752455 18 H s 382 -1.718665 15 H s 150 1.686880 6 C px 97 1.596805 4 C py 339 -1.547901 13 C px 231 1.488275 9 C px 392 -1.466506 16 H s 340 1.439740 13 C py Vector 56 Occ=0.000000D+00 E= 1.699079D-02 MO Center= 9.1D-01, 4.7D-01, 3.5D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 2.927080 18 H s 392 -2.696001 16 H s 150 2.642034 6 C px 257 2.308922 10 N s 231 2.077551 9 C px 149 -1.596490 6 C s 339 1.555169 13 C px 95 1.484061 4 C s 96 1.237768 4 C px 338 -1.117673 13 C s Vector 57 Occ=0.000000D+00 E= 2.333389D-02 MO Center= 1.8D+00, -1.0D+00, 5.7D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 3.671245 15 H s 124 2.724093 5 C py 340 2.319077 13 C py 97 -1.904554 4 C py 232 -1.543221 9 C py 149 -1.271496 6 C s 41 -1.253049 2 N s 177 1.204412 7 C px 122 -1.198052 5 C s 402 -1.182653 17 H s Vector 58 Occ=0.000000D+00 E= 3.245273D-02 MO Center= -7.1D-01, 4.0D-01, -1.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 3.553890 18 H s 339 2.335214 13 C px 422 -1.967681 19 H s 341 -1.613399 13 C pz 340 1.348637 13 C py 98 1.228501 4 C pz 231 -1.222545 9 C px 41 0.974822 2 N s 95 -0.951479 4 C s 149 0.907478 6 C s Vector 59 Occ=0.000000D+00 E= 3.705565D-02 MO Center= 1.4D-01, -6.1D-01, 1.4D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 1.500170 18 H s 98 1.261062 4 C pz 392 -1.210798 16 H s 150 0.944326 6 C px 125 -0.903366 5 C pz 339 0.833724 13 C px 231 0.726380 9 C px 340 -0.566575 13 C py 44 -0.500990 2 N pz 258 -0.496144 10 N px Vector 60 Occ=0.000000D+00 E= 4.858079D-02 MO Center= 1.2D+00, -6.0D-01, 9.7D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.283306 6 C s 392 -4.626416 16 H s 95 -4.259699 4 C s 382 3.387381 15 H s 41 -3.265783 2 N s 257 -3.220966 10 N s 97 -2.838421 4 C py 123 -2.744611 5 C px 124 2.698247 5 C py 231 -2.626548 9 C px Vector 61 Occ=0.000000D+00 E= 5.349576D-02 MO Center= 1.4D-01, 2.7D-01, 4.5D-03, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.738189 4 C s 149 -6.659064 6 C s 232 4.643623 9 C py 257 -3.836522 10 N s 97 2.906575 4 C py 177 2.898835 7 C px 402 -1.745734 17 H s 392 1.568634 16 H s 68 1.497107 3 O s 178 -1.448309 7 C py Vector 62 Occ=0.000000D+00 E= 6.170433D-02 MO Center= 1.2D+00, -4.5D-01, 1.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 5.857239 2 N s 392 -5.598630 16 H s 150 5.013633 6 C px 382 4.838954 15 H s 177 -4.127838 7 C px 95 -3.702986 4 C s 257 3.593457 10 N s 96 3.273778 4 C px 231 3.153411 9 C px 123 -2.705882 5 C px Vector 63 Occ=0.000000D+00 E= 7.479792D-02 MO Center= 8.0D-01, 3.9D-01, -4.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.452661 4 C s 149 -4.968660 6 C s 340 2.970871 13 C py 422 -2.265330 19 H s 150 1.938021 6 C px 257 -1.753769 10 N s 233 1.680813 9 C pz 232 1.626825 9 C py 96 1.380204 4 C px 98 1.357067 4 C pz Vector 64 Occ=0.000000D+00 E= 7.877329D-02 MO Center= 9.1D-01, -9.8D-01, 1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 1.559837 4 C pz 257 -1.520295 10 N s 382 1.368418 15 H s 341 -1.287307 13 C pz 179 1.197804 7 C pz 339 1.113524 13 C px 95 -1.006668 4 C s 392 -0.962904 16 H s 231 -0.924797 9 C px 284 0.927980 11 O s Vector 65 Occ=0.000000D+00 E= 8.862703D-02 MO Center= 1.3D-01, -6.2D-01, -2.1D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 3.947127 16 H s 382 -2.892165 15 H s 150 -2.809020 6 C px 232 2.679845 9 C py 14 -2.280543 1 O s 231 -2.136462 9 C px 43 -2.082799 2 N py 412 -1.982081 18 H s 96 -1.922794 4 C px 311 -1.879711 12 O s Vector 66 Occ=0.000000D+00 E= 9.134688D-02 MO Center= 2.7D-01, 1.1D+00, 3.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 11.384915 4 C s 149 -11.307336 6 C s 257 -4.337506 10 N s 231 3.979599 9 C px 232 3.967788 9 C py 178 -3.702754 7 C py 340 3.142394 13 C py 341 3.074435 13 C pz 177 2.766003 7 C px 150 2.690671 6 C px Vector 67 Occ=0.000000D+00 E= 9.840834D-02 MO Center= -1.1D-01, 4.6D-01, -2.0D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 11.072187 4 C s 149 -10.639598 6 C s 340 6.442996 13 C py 178 -5.299752 7 C py 41 -4.771978 2 N s 97 -3.085306 4 C py 177 2.720045 7 C px 68 2.114867 3 O s 150 2.059909 6 C px 341 2.026457 13 C pz Vector 68 Occ=0.000000D+00 E= 1.090984D-01 MO Center= 2.2D+00, 1.5D-01, 9.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.215280 4 C s 149 -10.009166 6 C s 150 6.374583 6 C px 41 6.018914 2 N s 97 5.525006 4 C py 231 4.787713 9 C px 96 4.205462 4 C px 392 -4.143254 16 H s 340 4.063810 13 C py 177 3.361588 7 C px Vector 69 Occ=0.000000D+00 E= 1.147152D-01 MO Center= 4.9D-03, -5.7D-01, 2.8D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.433253 4 C s 339 -5.526132 13 C px 41 -5.274202 2 N s 412 -4.904345 18 H s 149 -4.816577 6 C s 231 3.746758 9 C px 150 3.600473 6 C px 230 3.583630 9 C s 392 -3.529180 16 H s 176 2.789468 7 C s Vector 70 Occ=0.000000D+00 E= 1.182824D-01 MO Center= 4.6D-01, -6.2D-01, 4.7D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 339 5.843400 13 C px 392 -5.476797 16 H s 412 5.288757 18 H s 150 4.845481 6 C px 124 -3.512705 5 C py 340 -3.333489 13 C py 41 -3.233594 2 N s 233 3.147007 9 C pz 179 -3.087366 7 C pz 178 -2.978253 7 C py Vector 71 Occ=0.000000D+00 E= 1.230673D-01 MO Center= -2.0D-01, 6.9D-01, 5.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 13.731964 10 N s 232 -7.283659 9 C py 231 4.289678 9 C px 412 4.287117 18 H s 311 -3.952153 12 O s 178 3.426320 7 C py 97 -3.403073 4 C py 230 -2.948864 9 C s 177 2.892335 7 C px 284 -2.848791 11 O s Vector 72 Occ=0.000000D+00 E= 1.238409D-01 MO Center= 9.4D-01, -5.3D-01, 2.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 6.153837 6 C s 392 -3.964682 16 H s 95 -3.851496 4 C s 98 3.707392 4 C pz 124 -3.677789 5 C py 150 3.600895 6 C px 382 -3.232405 15 H s 340 -2.489832 13 C py 177 -2.415544 7 C px 41 2.173982 2 N s Vector 73 Occ=0.000000D+00 E= 1.308544D-01 MO Center= 5.7D-01, 3.6D-01, 9.4D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 5.581156 10 N s 412 -4.472313 18 H s 95 -4.148042 4 C s 339 -4.032191 13 C px 149 3.693690 6 C s 233 3.478558 9 C pz 179 -3.381710 7 C pz 340 -3.159045 13 C py 150 -3.116753 6 C px 392 3.008938 16 H s Vector 74 Occ=0.000000D+00 E= 1.331827D-01 MO Center= 1.4D-01, -3.9D-01, -5.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.656152 4 C s 149 -20.439358 6 C s 231 8.995153 9 C px 178 -7.964239 7 C py 232 6.809781 9 C py 233 5.101579 9 C pz 339 -4.778755 13 C px 123 4.105764 5 C px 258 -4.026939 10 N px 412 -3.751400 18 H s Vector 75 Occ=0.000000D+00 E= 1.400672D-01 MO Center= 7.5D-01, 3.2D-01, 4.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 5.993942 2 N s 95 -5.092622 4 C s 149 4.695782 6 C s 311 3.737571 12 O s 284 -3.377674 11 O s 258 -3.334497 10 N px 233 3.237472 9 C pz 260 -3.148702 10 N pz 177 -2.774130 7 C px 178 2.346606 7 C py Vector 76 Occ=0.000000D+00 E= 1.438072D-01 MO Center= 7.5D-01, -6.3D-02, -1.2D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.296879 4 C s 149 -6.136942 6 C s 41 -5.698678 2 N s 341 5.684471 13 C pz 98 -4.703060 4 C pz 231 4.423586 9 C px 151 -3.729990 6 C py 150 3.587356 6 C px 124 3.489236 5 C py 178 3.426461 7 C py Vector 77 Occ=0.000000D+00 E= 1.499238D-01 MO Center= 1.1D-01, -1.0D-01, -4.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 19.122163 4 C s 149 -18.371317 6 C s 340 11.713348 13 C py 177 8.046424 7 C px 124 3.980286 5 C py 151 -3.950424 6 C py 365 -3.704396 14 O s 232 -3.455972 9 C py 422 -2.971553 19 H s 123 2.920637 5 C px Vector 78 Occ=0.000000D+00 E= 1.567248D-01 MO Center= 1.2D+00, -1.2D+00, 2.1D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 382 9.033342 15 H s 150 8.654475 6 C px 392 -7.984265 16 H s 124 7.825572 5 C py 123 -5.775535 5 C px 233 4.622311 9 C pz 41 -4.569108 2 N s 341 -4.385838 13 C pz 98 3.638005 4 C pz 14 3.580173 1 O s Vector 79 Occ=0.000000D+00 E= 1.649253D-01 MO Center= 7.8D-01, -8.2D-01, -1.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 6.901600 4 C s 149 -5.996225 6 C s 98 -5.918314 4 C pz 341 5.682626 13 C pz 125 5.618979 5 C pz 179 5.158505 7 C pz 382 5.007567 15 H s 152 -4.602970 6 C pz 177 4.625822 7 C px 41 -4.422491 2 N s Vector 80 Occ=0.000000D+00 E= 1.686784D-01 MO Center= 1.1D+00, -8.7D-01, 3.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.405559 4 C s 149 -12.310557 6 C s 177 6.607370 7 C px 124 5.764507 5 C py 340 5.436906 13 C py 233 5.153329 9 C pz 179 -4.977098 7 C pz 152 3.993689 6 C pz 123 3.517406 5 C px 382 3.198564 15 H s Vector 81 Occ=0.000000D+00 E= 1.765966D-01 MO Center= -2.4D-01, -3.2D-01, -1.4D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -13.871736 6 C s 95 13.137635 4 C s 340 11.003165 13 C py 42 -7.782050 2 N px 68 -6.524284 3 O s 177 6.376403 7 C px 257 -6.101216 10 N s 14 5.660443 1 O s 284 5.608596 11 O s 96 4.786849 4 C px Vector 82 Occ=0.000000D+00 E= 1.769473D-01 MO Center= 1.1D+00, -2.0D-01, 2.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 10.788705 6 C px 392 -9.190843 16 H s 41 5.298867 2 N s 96 5.246748 4 C px 177 -4.978254 7 C px 341 4.887731 13 C pz 178 -4.654136 7 C py 123 -4.233442 5 C px 231 4.244033 9 C px 382 3.750372 15 H s Vector 83 Occ=0.000000D+00 E= 1.900028D-01 MO Center= 2.5D-01, -1.7D-01, 4.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 65.712670 4 C s 149 -66.005767 6 C s 178 -23.331187 7 C py 231 18.893100 9 C px 232 17.333523 9 C py 177 16.268599 7 C px 340 13.989831 13 C py 123 13.324162 5 C px 233 12.166822 9 C pz 230 9.369236 9 C s Vector 84 Occ=0.000000D+00 E= 1.955359D-01 MO Center= 1.8D-01, -2.6D-01, 2.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 19.342983 6 C s 95 -15.665837 4 C s 257 -8.506319 10 N s 97 -8.080861 4 C py 231 -7.412753 9 C px 41 -6.501155 2 N s 177 -6.138672 7 C px 123 -5.860945 5 C px 178 4.962967 7 C py 311 4.038195 12 O s Vector 85 Occ=0.000000D+00 E= 2.002809D-01 MO Center= -6.4D-01, -3.4D-01, -7.9D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 19.670615 4 C s 149 -17.855079 6 C s 232 11.224648 9 C py 257 -9.286561 10 N s 97 8.577554 4 C py 178 -6.001325 7 C py 339 -4.755333 13 C px 231 4.607142 9 C px 43 -4.240209 2 N py 96 4.089056 4 C px Vector 86 Occ=0.000000D+00 E= 2.054017D-01 MO Center= 5.4D-01, -3.4D-01, -3.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 27.894805 6 C s 95 -22.991045 4 C s 231 -13.284831 9 C px 97 -7.623320 4 C py 150 -6.947580 6 C px 233 -6.471961 9 C pz 178 6.334875 7 C py 41 -5.585804 2 N s 338 5.294846 13 C s 96 -5.191419 4 C px Vector 87 Occ=0.000000D+00 E= 2.091417D-01 MO Center= 3.6D-01, -4.4D-01, -1.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 11.788032 2 N s 97 11.758960 4 C py 232 7.372848 9 C py 340 -7.214718 13 C py 150 -5.928576 6 C px 231 -5.874391 9 C px 98 5.664427 4 C pz 14 -5.625898 1 O s 177 4.970645 7 C px 392 4.977181 16 H s Vector 88 Occ=0.000000D+00 E= 2.151282D-01 MO Center= -3.3D-01, -5.5D-02, -2.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 12.254238 10 N s 41 -11.084917 2 N s 232 -10.022991 9 C py 97 -9.368385 4 C py 340 4.982197 13 C py 311 -4.804064 12 O s 233 -4.339515 9 C pz 95 -3.336763 4 C s 14 3.245904 1 O s 149 2.981480 6 C s Vector 89 Occ=0.000000D+00 E= 2.196996D-01 MO Center= 1.1D-01, 1.1D-01, 2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 10.074115 10 N s 149 -5.032602 6 C s 231 4.577830 9 C px 124 -3.757207 5 C py 382 -3.363515 15 H s 123 3.150565 5 C px 284 -2.837554 11 O s 95 2.801099 4 C s 178 -2.682635 7 C py 412 2.074505 18 H s Vector 90 Occ=0.000000D+00 E= 2.229549D-01 MO Center= -3.3D-02, -4.8D-01, -7.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -11.379242 6 C s 95 10.614933 4 C s 41 7.115934 2 N s 257 -6.453856 10 N s 340 6.333166 13 C py 98 4.881785 4 C pz 177 3.313981 7 C px 97 3.004824 4 C py 232 2.934582 9 C py 124 1.991928 5 C py Vector 91 Occ=0.000000D+00 E= 2.315865D-01 MO Center= -1.1D-01, 8.7D-02, -3.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 232 7.853539 9 C py 340 -5.450388 13 C py 95 -4.796587 4 C s 257 -4.547991 10 N s 149 4.224487 6 C s 231 -3.628398 9 C px 41 3.600124 2 N s 98 3.589207 4 C pz 259 -3.540333 10 N py 178 -3.113979 7 C py Vector 92 Occ=0.000000D+00 E= 2.406078D-01 MO Center= -1.9D-01, 7.6D-01, -2.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 17.997214 4 C s 149 -15.311919 6 C s 232 10.371331 9 C py 178 -10.143132 7 C py 257 -10.034350 10 N s 97 6.332359 4 C py 41 5.646123 2 N s 150 5.507746 6 C px 233 4.476816 9 C pz 230 4.163055 9 C s Vector 93 Occ=0.000000D+00 E= 2.442568D-01 MO Center= 2.4D-01, -3.2D-01, 5.9D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 11.152775 2 N s 150 10.475486 6 C px 96 7.961125 4 C px 97 7.590081 4 C py 231 6.809203 9 C px 392 -6.610905 16 H s 68 -5.611618 3 O s 42 -4.746679 2 N px 123 -4.630796 5 C px 258 -4.182816 10 N px Vector 94 Occ=0.000000D+00 E= 2.516503D-01 MO Center= -3.2D-01, 5.3D-01, 1.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 23.178680 6 C s 95 -18.170179 4 C s 257 -11.893917 10 N s 177 -10.489324 7 C px 340 -8.048419 13 C py 231 -7.091303 9 C px 123 -5.400124 5 C px 341 -5.086638 13 C pz 311 4.817230 12 O s 41 -4.607859 2 N s Vector 95 Occ=0.000000D+00 E= 2.580144D-01 MO Center= 4.5D-02, -1.2D-01, 1.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 4.715804 10 N s 41 3.680350 2 N s 98 -2.418240 4 C pz 284 -1.893770 11 O s 123 1.870104 5 C px 91 -1.853559 4 C s 365 1.848007 14 O s 172 -1.815418 7 C s 232 -1.801277 9 C py 149 -1.688657 6 C s Vector 96 Occ=0.000000D+00 E= 2.638531D-01 MO Center= 2.3D-02, 5.7D-02, 3.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 17.881416 4 C s 149 -16.002985 6 C s 340 15.503518 13 C py 177 7.450334 7 C px 257 -5.010684 10 N s 258 4.293674 10 N px 42 -3.942712 2 N px 178 -3.830450 7 C py 233 3.679365 9 C pz 232 -3.456759 9 C py Vector 97 Occ=0.000000D+00 E= 2.696429D-01 MO Center= 4.7D-01, 6.7D-01, 2.4D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.255383 4 C s 149 -8.343776 6 C s 260 -4.438250 10 N pz 177 3.779913 7 C px 311 3.275711 12 O s 41 -2.977446 2 N s 341 -2.850335 13 C pz 284 -2.817039 11 O s 98 2.683583 4 C pz 259 -2.560356 10 N py Vector 98 Occ=0.000000D+00 E= 2.748356D-01 MO Center= -2.2D-01, -5.3D-01, -2.7D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 9.366915 6 C s 231 -6.821345 9 C px 257 -6.347078 10 N s 95 -5.781050 4 C s 338 3.798180 13 C s 340 3.647257 13 C py 258 3.388098 10 N px 341 -3.262271 13 C pz 284 2.636824 11 O s 260 2.623627 10 N pz Vector 99 Occ=0.000000D+00 E= 2.780523D-01 MO Center= 2.0D-01, 4.9D-01, -1.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 9.199400 2 N s 257 8.507853 10 N s 97 5.994591 4 C py 98 5.650402 4 C pz 96 5.468336 4 C px 341 -5.074993 13 C pz 412 3.979539 18 H s 233 3.292220 9 C pz 124 -3.273445 5 C py 284 -3.229372 11 O s Vector 100 Occ=0.000000D+00 E= 2.841617D-01 MO Center= -1.6D-01, 1.2D-01, -1.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.392833 4 C s 149 -12.296875 6 C s 340 11.232567 13 C py 177 7.596844 7 C px 124 7.087951 5 C py 339 -4.733717 13 C px 232 -4.095078 9 C py 412 -3.968345 18 H s 151 -3.895200 6 C py 382 3.424891 15 H s Vector 101 Occ=0.000000D+00 E= 2.907459D-01 MO Center= 6.6D-01, -8.0D-02, 5.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.074395 4 C s 149 -13.231232 6 C s 177 8.930386 7 C px 339 4.338527 13 C px 257 4.117791 10 N s 41 -4.044846 2 N s 340 3.518825 13 C py 311 -3.421402 12 O s 123 3.262285 5 C px 150 3.201263 6 C px Vector 102 Occ=0.000000D+00 E= 2.956297D-01 MO Center= 1.7D-01, -2.8D-01, 4.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.930800 10 N s 124 5.846341 5 C py 98 4.951511 4 C pz 340 4.198398 13 C py 150 4.135030 6 C px 382 3.759213 15 H s 232 -3.677994 9 C py 230 -3.327264 9 C s 392 -3.276803 16 H s 41 3.255018 2 N s Vector 103 Occ=0.000000D+00 E= 3.015483D-01 MO Center= -5.4D-01, -2.2D-01, -5.5D-03, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 10.669045 6 C s 95 -9.578227 4 C s 42 -8.649163 2 N px 258 7.184601 10 N px 232 -7.148351 9 C py 178 6.478337 7 C py 123 -6.114035 5 C px 68 -5.452580 3 O s 43 5.409053 2 N py 231 -5.391632 9 C px Vector 104 Occ=0.000000D+00 E= 3.046349D-01 MO Center= -1.3D-01, 1.9D-01, 5.6D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 34.777367 4 C s 149 -30.696091 6 C s 232 12.657038 9 C py 178 -12.456092 7 C py 41 -11.748983 2 N s 177 9.242386 7 C px 97 7.394961 4 C py 231 7.204207 9 C px 230 6.250399 9 C s 43 -5.171577 2 N py Vector 105 Occ=0.000000D+00 E= 3.054391D-01 MO Center= -7.9D-02, 3.2D-01, -1.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 63.111521 4 C s 149 -60.689225 6 C s 231 20.106533 9 C px 178 -19.156150 7 C py 177 14.104470 7 C px 232 12.822765 9 C py 340 12.883343 13 C py 233 11.634207 9 C pz 41 -11.492287 2 N s 230 9.505710 9 C s Vector 106 Occ=0.000000D+00 E= 3.136983D-01 MO Center= -5.5D-01, -4.7D-01, -5.4D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -14.121091 6 C s 95 13.483068 4 C s 232 9.024549 9 C py 178 -8.625923 7 C py 97 8.112713 4 C py 340 -7.207474 13 C py 231 5.456263 9 C px 43 -4.863536 2 N py 44 3.363112 2 N pz 123 3.103001 5 C px Vector 107 Occ=0.000000D+00 E= 3.213428D-01 MO Center= 3.2D-01, -1.8D-01, 1.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 6.308842 2 N px 123 5.524532 5 C px 68 5.085162 3 O s 340 -4.808778 13 C py 339 3.974246 13 C px 14 -3.790448 1 O s 96 -3.804107 4 C px 260 -3.213253 10 N pz 177 -3.177992 7 C px 382 -3.147466 15 H s Vector 108 Occ=0.000000D+00 E= 3.255171D-01 MO Center= 3.4D-01, 5.1D-02, 2.0D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -14.713542 6 C s 95 14.523150 4 C s 233 9.111360 9 C pz 98 8.078086 4 C pz 150 6.803261 6 C px 179 -6.632526 7 C pz 231 6.473052 9 C px 257 5.288585 10 N s 341 -5.005840 13 C pz 44 -4.427838 2 N pz Vector 109 Occ=0.000000D+00 E= 3.298823D-01 MO Center= 5.2D-01, -3.7D-01, -2.6D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -16.073899 6 C s 95 14.953428 4 C s 150 -10.732116 6 C px 123 8.687682 5 C px 392 8.168629 16 H s 177 6.947864 7 C px 339 -6.321306 13 C px 382 -6.352772 15 H s 124 -5.424451 5 C py 178 -5.440988 7 C py Vector 110 Occ=0.000000D+00 E= 3.357286D-01 MO Center= 8.1D-02, 2.0D-01, -2.4D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 16.016462 6 C s 95 -12.677426 4 C s 177 -10.864317 7 C px 232 -7.351736 9 C py 339 -6.387540 13 C px 259 5.718700 10 N py 179 -4.795292 7 C pz 150 4.174604 6 C px 41 3.860378 2 N s 97 -3.648090 4 C py Vector 111 Occ=0.000000D+00 E= 3.380742D-01 MO Center= 7.6D-01, 7.8D-01, 5.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 30.887142 6 C s 95 -25.977716 4 C s 340 -14.551524 13 C py 177 -11.734418 7 C px 178 11.436847 7 C py 123 -8.209803 5 C px 233 -6.922240 9 C pz 150 6.234261 6 C px 179 4.570441 7 C pz 392 -4.424778 16 H s Vector 112 Occ=0.000000D+00 E= 3.483534D-01 MO Center= -2.8D-01, -4.9D-01, 4.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 9.582877 4 C s 149 -7.547406 6 C s 232 -7.047168 9 C py 43 -6.095758 2 N py 97 5.988545 4 C py 42 -5.573895 2 N px 150 5.043059 6 C px 259 4.813094 10 N py 179 4.765779 7 C pz 233 -4.270927 9 C pz Vector 113 Occ=0.000000D+00 E= 3.505905D-01 MO Center= 2.5D-01, 5.2D-01, 5.9D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.054212 4 C s 149 -14.830629 6 C s 231 11.209362 9 C px 150 8.941303 6 C px 258 -6.879039 10 N px 340 6.766920 13 C py 124 6.615935 5 C py 203 6.218617 8 O s 151 -5.232807 6 C py 339 -5.195446 13 C px Vector 114 Occ=0.000000D+00 E= 3.543054D-01 MO Center= 3.4D-01, 4.3D-01, 3.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 13.883795 6 C s 95 -12.511257 4 C s 231 -10.892144 9 C px 96 -9.593477 4 C px 42 9.109777 2 N px 124 -8.546737 5 C py 150 -7.876823 6 C px 123 7.408066 5 C px 340 -7.068923 13 C py 233 -6.821609 9 C pz Vector 115 Occ=0.000000D+00 E= 3.579675D-01 MO Center= 1.0D-01, -3.2D-02, 7.9D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -57.891755 6 C s 95 57.349602 4 C s 231 25.849756 9 C px 178 -20.585718 7 C py 232 14.805347 9 C py 150 12.361377 6 C px 340 11.021123 13 C py 177 9.513506 7 C px 233 8.411464 9 C pz 123 8.229284 5 C px Vector 116 Occ=0.000000D+00 E= 3.668297D-01 MO Center= -1.1D-01, 8.4D-02, -4.6D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 21.473156 6 C s 95 -18.660944 4 C s 231 -8.445934 9 C px 340 -7.547659 13 C py 177 -6.988879 7 C px 203 6.405941 8 O s 412 -4.989669 18 H s 421 4.957410 19 H s 178 3.939432 7 C py 366 3.864582 14 O px Vector 117 Occ=0.000000D+00 E= 3.741006D-01 MO Center= 2.3D-01, -4.3D-01, -3.1D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 340 8.932396 13 C py 43 8.856090 2 N py 41 -7.839511 2 N s 232 -7.801739 9 C py 97 -7.363346 4 C py 14 6.765038 1 O s 259 4.649536 10 N py 150 4.458282 6 C px 260 4.345026 10 N pz 233 -3.419520 9 C pz Vector 118 Occ=0.000000D+00 E= 3.768852D-01 MO Center= -2.3D-01, -2.1D-01, -5.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 27.007509 4 C s 149 -26.756813 6 C s 177 12.649270 7 C px 97 8.829699 4 C py 232 7.722978 9 C py 178 -5.844068 7 C py 98 5.646391 4 C pz 233 5.394525 9 C pz 43 -5.076422 2 N py 123 4.746862 5 C px Vector 119 Occ=0.000000D+00 E= 3.926955D-01 MO Center= 5.8D-01, 6.8D-01, 3.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.069796 4 C s 257 -11.356618 10 N s 149 -9.612891 6 C s 340 9.503699 13 C py 203 -9.329352 8 O s 177 8.081492 7 C px 124 7.285422 5 C py 401 5.860994 17 H s 365 -5.636590 14 O s 42 5.119633 2 N px Vector 120 Occ=0.000000D+00 E= 4.006495D-01 MO Center= -6.2D-03, 4.0D-01, -2.9D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 15.104501 10 N s 95 -14.205733 4 C s 232 -13.026027 9 C py 41 12.952206 2 N s 149 9.101549 6 C s 341 8.409620 13 C pz 178 8.099619 7 C py 259 7.495078 10 N py 311 -7.151435 12 O s 203 -6.692943 8 O s Vector 121 Occ=0.000000D+00 E= 4.110009D-01 MO Center= -3.5D-02, -4.1D-01, -2.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 58.012917 4 C s 149 -57.208185 6 C s 232 21.259092 9 C py 178 -18.903144 7 C py 257 -16.492335 10 N s 177 16.110309 7 C px 231 13.703181 9 C px 233 13.433170 9 C pz 97 12.097711 4 C py 340 9.900336 13 C py Vector 122 Occ=0.000000D+00 E= 4.157740D-01 MO Center= -2.8D-01, -6.8D-01, -2.0D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 25.779805 2 N s 68 -13.016927 3 O s 95 -8.962181 4 C s 149 7.778425 6 C s 42 -7.422446 2 N px 97 6.706075 4 C py 14 -6.320173 1 O s 96 6.310930 4 C px 365 -4.711976 14 O s 339 4.586039 13 C px Vector 123 Occ=0.000000D+00 E= 4.166911D-01 MO Center= -5.6D-01, 4.7D-01, 2.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 13.282181 2 N s 95 -11.350216 4 C s 149 10.180124 6 C s 257 8.642934 10 N s 284 -7.066319 11 O s 14 -6.546690 1 O s 311 -5.223071 12 O s 68 -4.344775 3 O s 341 -4.228023 13 C pz 150 -3.512969 6 C px Vector 124 Occ=0.000000D+00 E= 4.217891D-01 MO Center= -2.6D-01, -3.4D-01, -2.2D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 19.124726 10 N s 232 -10.986812 9 C py 284 -9.153726 11 O s 178 7.360198 7 C py 258 -6.101936 10 N px 97 5.293520 4 C py 339 4.708956 13 C px 259 4.492216 10 N py 41 4.461546 2 N s 311 -4.372964 12 O s Vector 125 Occ=0.000000D+00 E= 4.405368D-01 MO Center= -1.4D-01, 1.5D+00, -4.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 20.084934 6 C s 95 -17.254566 4 C s 365 -15.136563 14 O s 257 -13.720689 10 N s 231 -11.277023 9 C px 284 8.711364 11 O s 258 8.381002 10 N px 421 7.653989 19 H s 177 -6.489924 7 C px 338 5.930306 13 C s Vector 126 Occ=0.000000D+00 E= 4.490545D-01 MO Center= -2.0D-01, 1.5D-01, -1.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 24.183215 10 N s 41 -18.905916 2 N s 284 -11.007282 11 O s 232 -10.868508 9 C py 14 9.770083 1 O s 95 9.073894 4 C s 97 -8.970145 4 C py 311 -8.927374 12 O s 149 -8.831180 6 C s 340 8.378081 13 C py Vector 127 Occ=0.000000D+00 E= 4.691987D-01 MO Center= 1.3D-01, 1.5D-01, 2.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 25.831728 4 C s 149 -25.831190 6 C s 41 -13.338653 2 N s 257 -12.416273 10 N s 232 11.331531 9 C py 311 10.048547 12 O s 178 -9.721972 7 C py 231 7.738191 9 C px 68 6.177739 3 O s 334 5.181222 13 C s Vector 128 Occ=0.000000D+00 E= 4.979114D-01 MO Center= 5.0D-01, -8.6D-01, -2.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 14.057135 3 O s 149 -12.709954 6 C s 14 -11.757341 1 O s 42 11.494043 2 N px 95 9.651161 4 C s 43 -8.387933 2 N py 232 6.069301 9 C py 123 5.475251 5 C px 340 -5.449807 13 C py 178 -5.297281 7 C py Vector 129 Occ=0.000000D+00 E= 5.050794D-01 MO Center= -3.1D-01, 7.3D-01, 3.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 19.826744 12 O s 284 -14.730369 11 O s 149 13.871471 6 C s 68 -13.137695 3 O s 95 -12.196953 4 C s 258 -11.916591 10 N px 260 -9.753954 10 N pz 42 -9.643360 2 N px 177 -7.714070 7 C px 14 7.241026 1 O s Vector 130 Occ=0.000000D+00 E= 5.151369D-01 MO Center= 8.7D-02, -2.2D-03, 2.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 12.832307 12 O s 284 -10.732780 11 O s 340 -10.333721 13 C py 258 -9.788422 10 N px 68 9.429972 3 O s 14 -9.198886 1 O s 42 8.710605 2 N px 43 -7.610000 2 N py 260 -7.308954 10 N pz 97 5.282010 4 C py Vector 131 Occ=0.000000D+00 E= 5.254087D-01 MO Center= 1.2D+00, -6.4D-01, 2.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 6.191825 6 C px 118 5.640101 5 C s 68 5.454812 3 O s 124 4.631809 5 C py 392 -4.576164 16 H s 145 -4.509580 6 C s 172 4.352447 7 C s 41 -4.069576 2 N s 226 -3.819807 9 C s 391 -3.756034 16 H s Vector 132 Occ=0.000000D+00 E= 5.365060D-01 MO Center= 1.4D-01, 2.1D-01, -2.4D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 6.999441 11 O s 257 -6.033985 10 N s 340 -5.157363 13 C py 124 -4.299744 5 C py 232 3.876837 9 C py 336 -3.521307 13 C py 421 3.518826 19 H s 150 -3.473032 6 C px 123 3.394319 5 C px 382 -3.208936 15 H s Vector 133 Occ=0.000000D+00 E= 5.484346D-01 MO Center= -3.2D-02, -1.3D+00, -1.8D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 17.528916 1 O s 68 -13.899102 3 O s 95 13.451774 4 C s 149 -13.149144 6 C s 42 -12.260644 2 N px 340 9.858010 13 C py 43 9.337808 2 N py 311 -8.621871 12 O s 284 7.331237 11 O s 231 6.138457 9 C px Vector 134 Occ=0.000000D+00 E= 5.540035D-01 MO Center= 1.3D+00, -3.0D-01, 8.4D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 9.076799 6 C s 340 -7.251775 13 C py 95 -6.210157 4 C s 150 6.209826 6 C px 177 -5.293755 7 C px 257 -5.166638 10 N s 392 -5.144582 16 H s 391 -4.386998 16 H s 284 4.100799 11 O s 97 4.006861 4 C py Vector 135 Occ=0.000000D+00 E= 5.652439D-01 MO Center= -8.2D-02, 1.1D-02, -2.7D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 421 5.685864 19 H s 14 -3.697298 1 O s 43 -3.695384 2 N py 284 3.697279 11 O s 232 3.677082 9 C py 226 3.558228 9 C s 178 -3.249665 7 C py 91 -2.942150 4 C s 401 -2.944731 17 H s 367 -2.473008 14 O py Vector 136 Occ=0.000000D+00 E= 5.707842D-01 MO Center= 1.0D+00, -5.4D-01, 2.9D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -28.249607 6 C s 95 26.373158 4 C s 178 -11.057177 7 C py 97 10.811006 4 C py 232 10.228426 9 C py 14 -8.855411 1 O s 231 8.733352 9 C px 41 6.706505 2 N s 123 6.707553 5 C px 177 6.402232 7 C px Vector 137 Occ=0.000000D+00 E= 5.758238D-01 MO Center= 1.0D+00, -5.0D-02, 3.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.216492 10 N s 311 -4.863123 12 O s 41 -4.659565 2 N s 232 -4.147406 9 C py 97 -2.731128 4 C py 98 -2.642487 4 C pz 259 2.496526 10 N py 96 -2.469728 4 C px 258 2.457674 10 N px 233 -2.428220 9 C pz Vector 138 Occ=0.000000D+00 E= 5.829442D-01 MO Center= 3.0D-01, 2.0D-01, 2.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 12.422827 6 C s 95 -11.211155 4 C s 41 -10.057281 2 N s 97 -7.074457 4 C py 68 4.475338 3 O s 96 -4.037053 4 C px 177 -3.746479 7 C px 284 3.708833 11 O s 98 -3.684433 4 C pz 232 -3.099065 9 C py Vector 139 Occ=0.000000D+00 E= 5.982653D-01 MO Center= 9.2D-01, -2.7D-01, 4.8D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 7.095038 4 C s 149 -5.461668 6 C s 401 -4.716957 17 H s 311 -3.839309 12 O s 257 3.804179 10 N s 42 -3.440805 2 N px 150 3.399205 6 C px 340 3.303627 13 C py 14 3.150075 1 O s 43 2.775600 2 N py Vector 140 Occ=0.000000D+00 E= 5.998665D-01 MO Center= 8.3D-01, 2.8D-01, 2.3D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 177 7.538012 7 C px 95 6.888845 4 C s 258 5.654702 10 N px 231 -5.596513 9 C px 340 5.572769 13 C py 118 5.299473 5 C s 149 -5.097645 6 C s 257 -4.433662 10 N s 284 4.206092 11 O s 150 -4.025666 6 C px Vector 141 Occ=0.000000D+00 E= 6.196864D-01 MO Center= 5.5D-01, -1.4D-01, 1.8D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 18.992080 4 C s 149 -17.829459 6 C s 340 6.689357 13 C py 178 -6.521344 7 C py 257 -6.516287 10 N s 232 6.481559 9 C py 177 6.030702 7 C px 336 4.357266 13 C py 150 4.207118 6 C px 401 -3.978279 17 H s Vector 142 Occ=0.000000D+00 E= 6.290044D-01 MO Center= 7.9D-01, -2.8D-01, 1.1D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.419112 1 O s 68 -5.138445 3 O s 42 -4.692646 2 N px 172 -4.436136 7 C s 95 4.062300 4 C s 43 3.995262 2 N py 124 3.652328 5 C py 340 3.559933 13 C py 257 3.459790 10 N s 150 3.285893 6 C px Vector 143 Occ=0.000000D+00 E= 6.328883D-01 MO Center= 7.4D-01, 3.7D-02, 1.3D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 22.177321 4 C s 149 -19.964798 6 C s 340 10.797699 13 C py 177 6.358831 7 C px 178 -6.112613 7 C py 231 4.830037 9 C px 284 4.147316 11 O s 150 3.932548 6 C px 341 3.796639 13 C pz 401 -3.688277 17 H s Vector 144 Occ=0.000000D+00 E= 6.477193D-01 MO Center= -1.4D-01, -9.3D-02, -3.1D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 21.014123 4 C s 149 -18.910420 6 C s 177 8.240546 7 C px 340 7.596944 13 C py 41 -6.566151 2 N s 284 6.538944 11 O s 311 -6.004616 12 O s 178 -5.190489 7 C py 258 4.978205 10 N px 421 -4.737465 19 H s Vector 145 Occ=0.000000D+00 E= 6.612259D-01 MO Center= -3.0D-01, -3.9D-01, 1.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -11.543839 6 C s 95 10.501619 4 C s 41 -8.528933 2 N s 340 6.763693 13 C py 97 -5.888725 4 C py 177 5.828264 7 C px 411 5.214468 18 H s 233 4.708717 9 C pz 257 -4.137204 10 N s 335 4.133258 13 C px Vector 146 Occ=0.000000D+00 E= 6.641993D-01 MO Center= -7.8D-02, 1.8D-01, -5.9D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.973342 6 C s 233 -5.356724 9 C pz 257 -5.075203 10 N s 259 4.543738 10 N py 95 -4.459313 4 C s 260 4.429480 10 N pz 338 3.990100 13 C s 341 3.828873 13 C pz 284 3.483949 11 O s 411 -3.467600 18 H s Vector 147 Occ=0.000000D+00 E= 6.797453D-01 MO Center= 7.1D-01, -5.0D-01, 1.2D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 6.370469 10 N s 227 4.713391 9 C px 232 -3.801026 9 C py 172 -2.932345 7 C s 421 -2.796730 19 H s 231 2.748861 9 C px 93 2.674181 4 C py 337 2.594484 13 C pz 336 2.568204 13 C py 173 2.495636 7 C px Vector 148 Occ=0.000000D+00 E= 6.838616D-01 MO Center= 6.8D-01, -3.1D-01, 6.5D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.841165 4 C py 41 5.602486 2 N s 149 -4.823129 6 C s 232 3.530662 9 C py 95 3.453610 4 C s 177 2.883085 7 C px 124 -2.862263 5 C py 123 2.569738 5 C px 340 -2.529513 13 C py 14 -2.395950 1 O s Vector 149 Occ=0.000000D+00 E= 6.951799D-01 MO Center= -3.2D-01, 4.9D-03, -4.1D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.465747 13 C s 150 -3.338512 6 C px 411 -3.185415 18 H s 95 -3.004582 4 C s 172 -2.905846 7 C s 149 2.582804 6 C s 340 -2.556248 13 C py 226 -2.542345 9 C s 365 2.394619 14 O s 339 -2.363410 13 C px Vector 150 Occ=0.000000D+00 E= 7.033385D-01 MO Center= 1.0D+00, -4.2D-01, 1.1D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -6.396366 10 N s 124 5.929267 5 C py 381 5.149768 15 H s 41 -4.467683 2 N s 120 3.997951 5 C py 149 3.661253 6 C s 97 -3.366987 4 C py 123 -3.290489 5 C px 92 -3.184812 4 C px 382 3.036406 15 H s Vector 151 Occ=0.000000D+00 E= 7.211037D-01 MO Center= 1.1D+00, -7.3D-01, -1.3D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 -7.610160 6 C px 41 7.108812 2 N s 124 -6.842495 5 C py 145 6.609823 6 C s 123 5.964902 5 C px 120 -5.933967 5 C py 381 -5.473915 15 H s 95 -5.231349 4 C s 146 -5.103533 6 C px 93 4.568737 4 C py Vector 152 Occ=0.000000D+00 E= 7.452968D-01 MO Center= 1.8D+00, 1.4D-01, 4.0D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 150 11.861221 6 C px 231 7.465695 9 C px 392 -5.771760 16 H s 391 -5.621410 16 H s 177 -4.931097 7 C px 95 4.602687 4 C s 146 4.336919 6 C px 123 -4.159643 5 C px 258 -4.059413 10 N px 96 3.884464 4 C px Vector 153 Occ=0.000000D+00 E= 7.505628D-01 MO Center= 7.7D-01, 5.9D-02, 6.5D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 8.566981 4 C s 149 -6.646705 6 C s 257 -5.536069 10 N s 150 5.368981 6 C px 97 4.031027 4 C py 41 3.755270 2 N s 227 -3.751067 9 C px 231 3.313725 9 C px 173 -3.272384 7 C px 340 3.239254 13 C py Vector 154 Occ=0.000000D+00 E= 7.611673D-01 MO Center= 9.5D-01, 6.7D-01, 6.3D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 4.035570 14 O s 227 3.791668 9 C px 173 3.640705 7 C px 229 3.530221 9 C pz 257 -3.505744 10 N s 41 -3.202050 2 N s 149 -3.054054 6 C s 95 2.863388 4 C s 145 -2.707426 6 C s 226 2.399095 9 C s Vector 155 Occ=0.000000D+00 E= 7.754525D-01 MO Center= 3.6D-01, 8.0D-02, 3.3D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 13.290849 6 C s 95 -11.127967 4 C s 257 -9.159675 10 N s 177 -6.560829 7 C px 227 -6.496247 9 C px 226 5.433659 9 C s 124 -4.011390 5 C py 228 3.982256 9 C py 253 -3.780544 10 N s 231 -3.750444 9 C px Vector 156 Occ=0.000000D+00 E= 7.878891D-01 MO Center= 1.3D+00, -8.5D-01, 1.2D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -12.069425 6 C s 95 11.631079 4 C s 257 7.075052 10 N s 145 6.980664 6 C s 147 -6.670531 6 C py 227 6.404242 9 C px 92 -6.357997 4 C px 336 6.058964 13 C py 119 -5.914789 5 C px 91 5.793122 4 C s Vector 157 Occ=0.000000D+00 E= 8.020939D-01 MO Center= 9.4D-01, 8.3D-01, 4.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 10.188964 10 N s 95 -8.404282 4 C s 226 -7.526333 9 C s 232 -7.246301 9 C py 149 6.301840 6 C s 311 -3.861782 12 O s 178 3.124303 7 C py 97 -2.880218 4 C py 177 -2.667124 7 C px 118 2.616233 5 C s Vector 158 Occ=0.000000D+00 E= 8.115677D-01 MO Center= 5.1D-01, -7.5D-01, -3.2D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 20.987492 4 C s 149 -20.793369 6 C s 118 15.298562 5 C s 92 -8.586835 4 C px 41 -7.579394 2 N s 231 7.306741 9 C px 178 -6.739331 7 C py 150 5.680256 6 C px 336 5.344314 13 C py 230 4.506746 9 C s Vector 159 Occ=0.000000D+00 E= 8.175276D-01 MO Center= 8.6D-01, -4.7D-01, -1.1D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 7.957971 4 C s 145 -7.199158 6 C s 150 -6.421617 6 C px 41 -6.363654 2 N s 334 4.585582 13 C s 392 4.432668 16 H s 232 4.354015 9 C py 93 -4.321409 4 C py 257 -4.215478 10 N s 37 -3.600416 2 N s Vector 160 Occ=0.000000D+00 E= 8.400663D-01 MO Center= 5.9D-01, 6.3D-01, 4.8D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 228 5.606533 9 C py 226 5.451099 9 C s 95 -4.881106 4 C s 172 -4.580248 7 C s 149 4.025476 6 C s 253 -3.258618 10 N s 255 3.218776 10 N py 203 3.083376 8 O s 174 -2.783821 7 C py 229 2.702016 9 C pz Vector 161 Occ=0.000000D+00 E= 8.413233D-01 MO Center= 4.1D-01, -1.4D+00, -2.0D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 11.123184 2 N s 91 -11.094049 4 C s 95 -7.411812 4 C s 93 6.898784 4 C py 119 -6.317689 5 C px 149 4.666877 6 C s 177 -4.577238 7 C px 340 -4.188962 13 C py 92 -3.759111 4 C px 147 -3.577599 6 C py Vector 162 Occ=0.000000D+00 E= 8.510058D-01 MO Center= 4.6D-01, -4.0D-02, 8.9D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.545243 9 C s 91 6.443773 4 C s 95 6.427264 4 C s 118 -5.944516 5 C s 172 -5.314954 7 C s 149 -5.218236 6 C s 232 4.488807 9 C py 231 4.202280 9 C px 93 4.102839 4 C py 173 4.067420 7 C px Vector 163 Occ=0.000000D+00 E= 8.674978D-01 MO Center= 5.0D-01, 1.8D-01, 2.5D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 8.688518 6 C s 173 -8.330790 7 C px 118 -6.268693 5 C s 92 6.197114 4 C px 172 -5.530546 7 C s 147 5.430563 6 C py 174 4.635526 7 C py 336 -4.575528 13 C py 119 4.531346 5 C px 228 -4.471773 9 C py Vector 164 Occ=0.000000D+00 E= 8.739943D-01 MO Center= 6.6D-01, 2.6D-02, 5.3D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 203 7.728412 8 O s 173 -5.966693 7 C px 172 -4.042706 7 C s 147 3.687405 6 C py 334 3.561896 13 C s 95 3.399569 4 C s 228 3.300522 9 C py 149 -3.016277 6 C s 93 -2.772700 4 C py 118 2.749369 5 C s Vector 165 Occ=0.000000D+00 E= 8.755780D-01 MO Center= -2.6D-01, -9.7D-01, -4.9D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.047307 4 C s 149 -10.334528 6 C s 41 -6.975812 2 N s 93 -5.822042 4 C py 334 5.666312 13 C s 232 4.959091 9 C py 145 -4.918832 6 C s 178 -4.307795 7 C py 98 -3.861211 4 C pz 228 3.853184 9 C py Vector 166 Occ=0.000000D+00 E= 8.839539D-01 MO Center= 1.3D-01, -2.9D-01, -2.0D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 9.684258 6 C s 95 -8.637178 4 C s 334 6.203052 13 C s 172 6.012102 7 C s 91 -5.516042 4 C s 118 -5.337170 5 C s 92 4.712086 4 C px 226 -3.512018 9 C s 145 -3.470896 6 C s 123 -3.349741 5 C px Vector 167 Occ=0.000000D+00 E= 8.859739D-01 MO Center= -4.8D-01, 7.8D-01, 2.8D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 11.779970 4 C s 149 -11.442656 6 C s 232 6.325450 9 C py 231 5.258585 9 C px 178 -3.779243 7 C py 150 3.624917 6 C px 259 -3.527098 10 N py 97 2.990014 4 C py 334 2.546865 13 C s 98 2.467253 4 C pz Vector 168 Occ=0.000000D+00 E= 9.025038D-01 MO Center= 2.6D-01, 5.5D-01, 5.1D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 21.202606 6 C s 95 -18.186124 4 C s 177 -8.223000 7 C px 257 -7.776983 10 N s 231 -6.030238 9 C px 340 -5.854642 13 C py 174 -5.771771 7 C py 203 4.198426 8 O s 145 -4.168587 6 C s 233 -4.047040 9 C pz Vector 169 Occ=0.000000D+00 E= 9.226250D-01 MO Center= -8.1D-02, -8.8D-03, -1.3D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 203 -6.920453 8 O s 172 6.865648 7 C s 41 5.573879 2 N s 174 4.495891 7 C py 68 -3.642773 3 O s 340 2.807183 13 C py 227 -2.765510 9 C px 175 2.465702 7 C pz 149 2.420930 6 C s 232 -2.341283 9 C py Vector 170 Occ=0.000000D+00 E= 9.336882D-01 MO Center= 2.5D-01, -1.5D-01, 2.1D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 14.027442 4 C s 149 -13.246182 6 C s 41 -9.186814 2 N s 172 7.229186 7 C s 226 -7.088965 9 C s 231 4.779680 9 C px 177 3.885749 7 C px 173 -3.743341 7 C px 68 3.585832 3 O s 203 -3.601280 8 O s Vector 171 Occ=0.000000D+00 E= 9.521763D-01 MO Center= 7.3D-02, 1.0D+00, 3.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.935924 10 N s 226 5.903734 9 C s 145 3.961840 6 C s 365 -3.739572 14 O s 228 -3.406936 9 C py 334 -3.019972 13 C s 95 -2.975626 4 C s 174 2.967802 7 C py 118 -2.941841 5 C s 311 -2.804890 12 O s Vector 172 Occ=0.000000D+00 E= 9.638918D-01 MO Center= 3.4D-01, -1.8D-01, -5.8D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 11.709735 4 C s 91 -9.434782 4 C s 149 -9.413424 6 C s 334 8.345628 13 C s 41 -6.207411 2 N s 257 -5.734084 10 N s 145 -5.218267 6 C s 173 5.188089 7 C px 118 4.719460 5 C s 178 -4.315366 7 C py Vector 173 Occ=0.000000D+00 E= 9.872731D-01 MO Center= 1.0D+00, 2.6D-01, 4.2D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 7.289740 6 C s 149 -7.160995 6 C s 95 7.045931 4 C s 174 5.394268 7 C py 257 4.234526 10 N s 118 -4.068563 5 C s 178 -3.868828 7 C py 173 -3.359849 7 C px 231 3.238062 9 C px 123 2.721479 5 C px Vector 174 Occ=0.000000D+00 E= 9.967259D-01 MO Center= 2.6D-01, -3.0D-01, 1.6D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.479643 5 C s 95 5.343367 4 C s 149 -5.199745 6 C s 91 -3.986224 4 C s 92 -3.766109 4 C px 41 -3.507509 2 N s 119 -3.283694 5 C px 334 -3.068412 13 C s 340 2.801703 13 C py 203 -2.702536 8 O s Vector 175 Occ=0.000000D+00 E= 1.010931D+00 MO Center= 3.7D-01, -3.7D-02, 1.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 12.602839 6 C s 334 -8.282066 13 C s 174 7.901974 7 C py 118 -7.524915 5 C s 91 7.339668 4 C s 146 -6.632014 6 C px 172 -5.589813 7 C s 226 5.028584 9 C s 120 -4.070276 5 C py 203 -3.995609 8 O s Vector 176 Occ=0.000000D+00 E= 1.019835D+00 MO Center= 6.1D-01, 7.6D-01, 2.9D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 17.001122 4 C s 149 -16.639572 6 C s 172 -14.241046 7 C s 226 11.194378 9 C s 91 7.664199 4 C s 118 -7.396674 5 C s 173 7.325619 7 C px 145 6.173937 6 C s 227 5.684507 9 C px 146 -5.638147 6 C px Vector 177 Occ=0.000000D+00 E= 1.027517D+00 MO Center= 6.7D-02, -7.2D-02, -1.6D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.919676 13 C s 227 5.849848 9 C px 172 -5.123576 7 C s 173 4.018043 7 C px 229 3.849341 9 C pz 336 3.319350 13 C py 174 -2.944831 7 C py 119 -2.768579 5 C px 91 -2.751294 4 C s 118 2.688838 5 C s Vector 178 Occ=0.000000D+00 E= 1.050938D+00 MO Center= -3.5D-01, 3.2D-01, -9.3D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 13.604151 9 C s 172 -10.387996 7 C s 95 -5.244899 4 C s 173 5.076987 7 C px 334 -4.912297 13 C s 91 4.827368 4 C s 227 4.640758 9 C px 335 -4.509438 13 C px 149 3.825506 6 C s 118 -3.048316 5 C s Vector 179 Occ=0.000000D+00 E= 1.062793D+00 MO Center= -4.8D-01, 7.8D-02, -1.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 4.966007 12 O s 336 -4.068813 13 C py 91 -3.857508 4 C s 257 -2.978514 10 N s 92 2.909820 4 C px 334 2.790768 13 C s 95 -2.730898 4 C s 253 -2.689002 10 N s 172 2.601527 7 C s 145 -2.564865 6 C s Vector 180 Occ=0.000000D+00 E= 1.074818D+00 MO Center= -7.8D-01, -8.8D-01, -3.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 7.085560 6 C s 95 -6.420224 4 C s 118 4.860877 5 C s 37 4.581012 2 N s 145 -4.479591 6 C s 177 -3.772767 7 C px 226 -3.142356 9 C s 257 -2.939821 10 N s 124 -2.556365 5 C py 172 2.396822 7 C s Vector 181 Occ=0.000000D+00 E= 1.082548D+00 MO Center= -1.8D-01, 4.6D-01, 1.8D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 4.981081 10 N s 311 -4.851860 12 O s 145 -3.979212 6 C s 95 -3.858823 4 C s 149 3.848519 6 C s 232 -2.844299 9 C py 231 -2.755250 9 C px 340 2.659656 13 C py 336 2.590351 13 C py 334 2.548907 13 C s Vector 182 Occ=0.000000D+00 E= 1.086697D+00 MO Center= 1.0D-01, -1.5D+00, -2.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 19.940118 4 C s 149 -19.846463 6 C s 118 10.731032 5 C s 145 -10.272469 6 C s 41 -8.342814 2 N s 91 -6.762319 4 C s 177 6.010592 7 C px 231 6.001672 9 C px 340 5.482664 13 C py 120 5.374458 5 C py Vector 183 Occ=0.000000D+00 E= 1.091493D+00 MO Center= -3.3D-02, 6.6D-01, 4.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 8.872601 5 C s 145 -8.567578 6 C s 172 5.693392 7 C s 95 -4.741106 4 C s 149 4.577577 6 C s 146 4.190060 6 C px 91 -3.952236 4 C s 120 3.548265 5 C py 226 -2.982136 9 C s 92 -2.487339 4 C px Vector 184 Occ=0.000000D+00 E= 1.100191D+00 MO Center= -2.2D-01, -2.0D-01, -2.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 10.601329 4 C s 118 -7.383051 5 C s 334 -6.716813 13 C s 149 -6.388757 6 C s 95 5.836841 4 C s 145 4.105908 6 C s 93 3.828975 4 C py 37 -3.595797 2 N s 336 2.946767 13 C py 311 2.907530 12 O s Vector 185 Occ=0.000000D+00 E= 1.106478D+00 MO Center= -5.7D-01, -1.2D+00, -2.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.898941 5 C s 145 -4.070557 6 C s 91 -3.666930 4 C s 257 -2.932217 10 N s 174 -2.350157 7 C py 37 2.209341 2 N s 334 2.206559 13 C s 228 2.181342 9 C py 232 2.161229 9 C py 231 -2.005402 9 C px Vector 186 Occ=0.000000D+00 E= 1.114586D+00 MO Center= -6.1D-01, -5.6D-01, -5.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -8.418360 6 C s 95 7.900567 4 C s 172 -6.993704 7 C s 145 4.770839 6 C s 226 4.022361 9 C s 233 3.621747 9 C pz 91 3.494462 4 C s 177 3.470108 7 C px 311 -3.439563 12 O s 178 -3.129631 7 C py Vector 187 Occ=0.000000D+00 E= 1.117932D+00 MO Center= -4.6D-02, -6.5D-01, -1.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 10.628722 5 C s 149 -10.045907 6 C s 95 9.614908 4 C s 91 -7.970766 4 C s 145 -5.944132 6 C s 232 5.580916 9 C py 92 -5.114404 4 C px 227 4.354161 9 C px 119 -3.959580 5 C px 365 3.955843 14 O s Vector 188 Occ=0.000000D+00 E= 1.127813D+00 MO Center= 9.2D-01, 5.0D-01, 4.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 8.305857 6 C s 95 -7.441062 4 C s 178 6.663134 7 C py 172 6.478727 7 C s 145 -6.288903 6 C s 91 -4.791859 4 C s 203 -4.808931 8 O s 173 4.615060 7 C px 232 -4.191936 9 C py 365 -3.612604 14 O s Vector 189 Occ=0.000000D+00 E= 1.143488D+00 MO Center= 9.4D-01, 2.0D-01, 3.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 9.165479 6 C s 119 -6.027414 5 C px 149 -5.728882 6 C s 95 5.247139 4 C s 203 -5.269342 8 O s 147 -5.067937 6 C py 14 -5.041784 1 O s 92 -4.998938 4 C px 174 4.159085 7 C py 91 -4.030282 4 C s Vector 190 Occ=0.000000D+00 E= 1.147408D+00 MO Center= 2.5D-01, 4.7D-01, 6.9D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -19.212090 6 C s 95 18.788978 4 C s 231 7.067445 9 C px 340 6.567849 13 C py 178 -6.531629 7 C py 284 4.390234 11 O s 232 4.307775 9 C py 177 4.118945 7 C px 341 4.098027 13 C pz 145 3.604285 6 C s Vector 191 Occ=0.000000D+00 E= 1.149909D+00 MO Center= 3.0D-01, 8.5D-01, 4.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -6.369542 6 C s 257 6.199684 10 N s 14 6.136008 1 O s 284 -5.642536 11 O s 91 5.404402 4 C s 95 -5.308011 4 C s 68 -4.793367 3 O s 149 4.011482 6 C s 42 -3.853196 2 N px 258 -3.712162 10 N px Vector 192 Occ=0.000000D+00 E= 1.164048D+00 MO Center= -3.1D-01, 2.5D-01, -4.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -13.794988 6 C s 95 13.159915 4 C s 226 -6.581006 9 C s 284 -5.033167 11 O s 145 4.813418 6 C s 231 4.609125 9 C px 340 4.235349 13 C py 173 -4.093979 7 C px 178 -3.962729 7 C py 172 3.534461 7 C s Vector 193 Occ=0.000000D+00 E= 1.168285D+00 MO Center= -4.6D-01, 2.7D-02, -2.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -11.228080 6 C s 118 10.908318 5 C s 172 10.941401 7 C s 95 7.591472 4 C s 149 -6.591525 6 C s 146 6.212320 6 C px 226 -6.124415 9 C s 91 -5.762993 4 C s 120 5.422212 5 C py 227 -5.379109 9 C px Vector 194 Occ=0.000000D+00 E= 1.173267D+00 MO Center= -1.2D-01, -8.3D-01, -1.9D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.818464 4 C s 149 -11.719350 6 C s 226 -8.829899 9 C s 173 -6.435214 7 C px 172 6.365195 7 C s 227 -5.249156 9 C px 91 -4.898097 4 C s 68 -4.454163 3 O s 253 3.923819 10 N s 37 3.726598 2 N s Vector 195 Occ=0.000000D+00 E= 1.184903D+00 MO Center= -1.0D-01, 6.4D-01, -3.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 10.022909 12 O s 334 8.252621 13 C s 95 8.110640 4 C s 149 -7.838276 6 C s 284 -6.531226 11 O s 172 -5.509200 7 C s 365 -5.301164 14 O s 258 -4.777060 10 N px 254 -4.358637 10 N px 260 -4.356078 10 N pz Vector 196 Occ=0.000000D+00 E= 1.188371D+00 MO Center= -4.3D-01, -1.2D-01, -3.2D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 12.710299 4 C s 149 -12.163759 6 C s 284 6.246118 11 O s 257 -5.979463 10 N s 91 5.838185 4 C s 177 5.161181 7 C px 340 5.068619 13 C py 258 4.565632 10 N px 178 -4.246341 7 C py 232 4.174990 9 C py Vector 197 Occ=0.000000D+00 E= 1.196587D+00 MO Center= -5.1D-02, 2.2D-01, 1.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -12.812759 6 C s 95 11.753489 4 C s 118 10.845672 5 C s 92 -7.894312 4 C px 14 -7.029924 1 O s 311 6.771982 12 O s 227 6.656392 9 C px 145 -6.593062 6 C s 68 6.237346 3 O s 232 5.944326 9 C py Vector 198 Occ=0.000000D+00 E= 1.210098D+00 MO Center= -5.2D-01, -4.4D-01, -3.8D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.760197 13 C s 41 6.468704 2 N s 145 -5.748400 6 C s 14 -5.374696 1 O s 91 -4.356050 4 C s 43 -4.240488 2 N py 97 3.722343 4 C py 174 -3.736335 7 C py 339 3.257036 13 C px 228 3.160043 9 C py Vector 199 Occ=0.000000D+00 E= 1.218071D+00 MO Center= -3.0D-02, 1.4D-01, 3.0D-02, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 15.691413 4 C s 149 -15.644662 6 C s 118 -7.163305 5 C s 232 6.598613 9 C py 178 -6.431949 7 C py 231 5.256203 9 C px 257 -4.529067 10 N s 340 4.317735 13 C py 14 3.671898 1 O s 233 3.519020 9 C pz Vector 200 Occ=0.000000D+00 E= 1.233324D+00 MO Center= 5.5D-01, -6.1D-01, -1.3D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 17.429166 7 C s 145 -10.436133 6 C s 227 -9.814140 9 C px 226 -7.671844 9 C s 173 -5.633493 7 C px 334 -5.079039 13 C s 14 -4.918677 1 O s 174 -4.832716 7 C py 146 4.702511 6 C px 41 3.754699 2 N s Vector 201 Occ=0.000000D+00 E= 1.250480D+00 MO Center= -3.5D-01, 7.9D-01, 1.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.801226 7 C s 118 5.342053 5 C s 149 5.112370 6 C s 95 -5.012905 4 C s 227 -4.800135 9 C px 68 4.613644 3 O s 311 -4.518994 12 O s 14 -3.980491 1 O s 42 3.870792 2 N px 334 -3.766275 13 C s Vector 202 Occ=0.000000D+00 E= 1.251893D+00 MO Center= -1.1D-01, -3.7D-01, -4.1D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 6.175737 9 C px 41 5.827297 2 N s 172 -5.362836 7 C s 118 5.258293 5 C s 340 5.276010 13 C py 68 -4.569541 3 O s 253 4.088947 10 N s 336 3.909416 13 C py 42 -3.754340 2 N px 92 -3.313034 4 C px Vector 203 Occ=0.000000D+00 E= 1.260590D+00 MO Center= 3.1D-02, -4.9D-01, -1.0D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 16.331165 6 C s 118 -14.108361 5 C s 172 -9.853784 7 C s 37 8.365398 2 N s 120 -8.048488 5 C py 93 7.535495 4 C py 146 -6.636822 6 C px 334 -5.854438 13 C s 91 5.804476 4 C s 41 5.577231 2 N s Vector 204 Occ=0.000000D+00 E= 1.275279D+00 MO Center= -3.6D-01, -1.0D-01, -3.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.667587 5 C s 257 -4.958806 10 N s 365 -4.573171 14 O s 340 4.211596 13 C py 41 3.164635 2 N s 147 3.132701 6 C py 38 3.015097 2 N px 253 -2.985068 10 N s 145 -2.751915 6 C s 284 2.506232 11 O s Vector 205 Occ=0.000000D+00 E= 1.288594D+00 MO Center= 7.1D-01, -1.2D-01, 1.9D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 11.936835 13 C s 118 -7.024105 5 C s 91 -6.792980 4 C s 68 -5.600528 3 O s 145 5.407083 6 C s 93 -4.923180 4 C py 42 -4.249026 2 N px 92 4.247407 4 C px 335 3.806361 13 C px 228 3.700569 9 C py Vector 206 Occ=0.000000D+00 E= 1.301384D+00 MO Center= 4.3D-01, 2.1D-01, 2.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 9.137360 13 C s 226 -6.181005 9 C s 14 5.707308 1 O s 68 -4.810674 3 O s 42 -4.387468 2 N px 93 -4.148213 4 C py 43 3.598929 2 N py 91 -3.336293 4 C s 92 3.002473 4 C px 284 2.872715 11 O s Vector 207 Occ=0.000000D+00 E= 1.308434D+00 MO Center= -5.8D-02, 9.5D-01, 2.7D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 8.022485 9 C s 14 6.341455 1 O s 228 -6.190934 9 C py 340 6.135970 13 C py 68 -5.881095 3 O s 118 -5.842296 5 C s 334 -5.753568 13 C s 92 5.666987 4 C px 311 -5.299055 12 O s 42 -4.781218 2 N px Vector 208 Occ=0.000000D+00 E= 1.327867D+00 MO Center= 1.7D-01, -6.5D-01, -1.9D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 8.023263 5 C s 91 -4.006592 4 C s 334 3.327378 13 C s 120 3.238057 5 C py 147 3.189685 6 C py 38 -3.027532 2 N px 93 -3.003463 4 C py 172 -2.928647 7 C s 41 -2.836499 2 N s 257 2.805682 10 N s Vector 209 Occ=0.000000D+00 E= 1.349405D+00 MO Center= 4.1D-01, -2.1D-01, 1.0D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.322126 4 C s 172 -7.616023 7 C s 68 6.883935 3 O s 42 5.079226 2 N px 145 4.895606 6 C s 336 4.579840 13 C py 284 -4.388970 11 O s 95 -4.173879 4 C s 147 4.134909 6 C py 149 4.042685 6 C s Vector 210 Occ=0.000000D+00 E= 1.360676D+00 MO Center= 4.4D-01, -3.4D-01, 6.4D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 13.808044 4 C s 149 -12.491232 6 C s 92 11.591666 4 C px 119 11.593109 5 C px 172 -11.251115 7 C s 147 10.752051 6 C py 118 -7.828162 5 C s 336 -7.692055 13 C py 91 7.508038 4 C s 174 7.430440 7 C py Vector 211 Occ=0.000000D+00 E= 1.367257D+00 MO Center= 3.6D-01, -5.3D-01, -8.8D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 9.114935 13 C s 92 8.008579 4 C px 119 7.294437 5 C px 145 -6.241153 6 C s 93 -5.387774 4 C py 147 5.040225 6 C py 172 -3.951182 7 C s 120 3.916269 5 C py 337 3.910992 13 C pz 121 3.569621 5 C pz Vector 212 Occ=0.000000D+00 E= 1.375809D+00 MO Center= 5.4D-01, -6.5D-01, -2.4D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 18.563197 13 C s 91 -9.794917 4 C s 93 -7.939470 4 C py 145 -7.526875 6 C s 227 6.566033 9 C px 173 5.780065 7 C px 149 -4.492931 6 C s 120 4.463120 5 C py 95 4.413699 4 C s 229 3.909086 9 C pz Vector 213 Occ=0.000000D+00 E= 1.388513D+00 MO Center= 2.5D-01, -2.2D-01, 1.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -9.827014 9 C s 173 -9.445314 7 C px 118 9.025718 5 C s 227 -7.508305 9 C px 172 6.495312 7 C s 147 6.173653 6 C py 334 -5.425183 13 C s 95 -4.559123 4 C s 120 3.370031 5 C py 257 3.347206 10 N s Vector 214 Occ=0.000000D+00 E= 1.393129D+00 MO Center= 3.7D-01, 8.7D-03, 5.7D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 11.950970 9 C s 91 -8.770841 4 C s 41 7.380901 2 N s 284 6.833231 11 O s 147 -6.074085 6 C py 173 5.974628 7 C px 68 -5.067841 3 O s 119 -5.061305 5 C px 257 -5.053019 10 N s 258 4.115532 10 N px Vector 215 Occ=0.000000D+00 E= 1.409550D+00 MO Center= -3.1D-01, 5.4D-01, -2.2D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.072676 13 C s 149 8.710620 6 C s 95 -8.176842 4 C s 93 -4.713763 4 C py 119 4.405854 5 C px 92 3.790272 4 C px 145 -3.749768 6 C s 227 3.701813 9 C px 421 3.603214 19 H s 231 -3.384528 9 C px Vector 216 Occ=0.000000D+00 E= 1.416171D+00 MO Center= 3.7D-01, -5.5D-01, 3.6D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 12.195772 9 C s 118 -10.316408 5 C s 172 -9.675998 7 C s 91 8.408946 4 C s 145 8.256869 6 C s 334 -6.956633 13 C s 120 -5.585213 5 C py 337 -4.533369 13 C pz 146 -4.028978 6 C px 173 3.927471 7 C px Vector 217 Occ=0.000000D+00 E= 1.421280D+00 MO Center= 3.8D-01, -4.4D-01, -4.1D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 8.816474 13 C s 149 -7.442903 6 C s 95 7.239743 4 C s 93 -5.330412 4 C py 119 5.225249 5 C px 336 -4.916595 13 C py 147 4.702686 6 C py 92 4.674864 4 C px 172 -4.153869 7 C s 335 4.120155 13 C px Vector 218 Occ=0.000000D+00 E= 1.441044D+00 MO Center= 5.5D-01, 4.9D-02, 2.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 10.870857 9 C s 173 9.764178 7 C px 227 8.613065 9 C px 118 -7.232606 5 C s 172 -7.248317 7 C s 95 -7.041653 4 C s 149 6.897687 6 C s 147 -5.907565 6 C py 257 4.169791 10 N s 174 -3.158745 7 C py Vector 219 Occ=0.000000D+00 E= 1.461619D+00 MO Center= 2.2D-01, -5.3D-01, -8.8D-03, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 13.385019 4 C s 118 -8.069537 5 C s 227 7.266356 9 C px 172 -7.182897 7 C s 119 5.904348 5 C px 336 5.900112 13 C py 334 5.454589 13 C s 41 -4.656887 2 N s 68 4.279487 3 O s 257 4.090108 10 N s Vector 220 Occ=0.000000D+00 E= 1.472995D+00 MO Center= -4.2D-01, 8.6D-01, -2.0D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.218613 4 C s 334 -8.910473 13 C s 145 8.234151 6 C s 118 -6.497393 5 C s 284 5.005510 11 O s 172 -4.201822 7 C s 174 4.102426 7 C py 119 3.995593 5 C px 173 -3.765611 7 C px 257 -3.711411 10 N s Vector 221 Occ=0.000000D+00 E= 1.501282D+00 MO Center= 1.6D-01, -9.2D-02, 3.9D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.688461 7 C s 226 -6.901169 9 C s 334 5.307599 13 C s 149 5.171442 6 C s 145 -4.343539 6 C s 95 -4.088322 4 C s 118 3.664599 5 C s 146 3.111925 6 C px 411 -3.023843 18 H s 365 2.748788 14 O s Vector 222 Occ=0.000000D+00 E= 1.507716D+00 MO Center= 1.2D+00, 6.2D-01, 6.1D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.786502 4 C s 91 5.526925 4 C s 401 -4.391815 17 H s 41 -4.303973 2 N s 172 -4.281182 7 C s 149 -3.901636 6 C s 336 3.784534 13 C py 145 3.203406 6 C s 203 3.163157 8 O s 150 3.012768 6 C px Vector 223 Occ=0.000000D+00 E= 1.513375D+00 MO Center= 4.1D-01, -2.8D-01, -9.7D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 4.602809 10 N s 91 4.374078 4 C s 227 4.240193 9 C px 284 -4.220384 11 O s 150 4.046318 6 C px 361 -3.152154 14 O s 42 -3.087116 2 N px 231 3.060087 9 C px 336 3.057436 13 C py 334 2.956972 13 C s Vector 224 Occ=0.000000D+00 E= 1.549165D+00 MO Center= 6.1D-01, -6.0D-01, -6.0D-02, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 9.772127 6 C s 95 -7.802349 4 C s 172 5.241517 7 C s 177 -4.908737 7 C px 91 -4.231663 4 C s 150 3.822768 6 C px 391 -3.536226 16 H s 123 -3.251201 5 C px 146 3.232313 6 C px 334 3.144119 13 C s Vector 225 Occ=0.000000D+00 E= 1.562340D+00 MO Center= -1.2D-01, 2.0D-02, -2.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.291928 4 C s 361 -3.474724 14 O s 149 -3.391770 6 C s 334 -3.239870 13 C s 95 2.813714 4 C s 118 -2.164308 5 C s 365 1.888416 14 O s 336 1.693631 13 C py 199 1.552503 8 O s 341 1.476954 13 C pz Vector 226 Occ=0.000000D+00 E= 1.575181D+00 MO Center= -2.5D-01, -7.0D-01, -2.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 6.050062 9 C s 172 -3.985988 7 C s 68 3.357427 3 O s 335 2.676658 13 C px 124 -2.642791 5 C py 149 -2.585996 6 C s 381 -2.514273 15 H s 123 2.403875 5 C px 411 2.413176 18 H s 14 -2.349667 1 O s Vector 227 Occ=0.000000D+00 E= 1.599102D+00 MO Center= -2.4D-01, 4.5D-01, 3.0D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.603475 10 N s 284 -3.999099 11 O s 334 -3.525215 13 C s 172 -3.312059 7 C s 411 3.173832 18 H s 227 3.008758 9 C px 231 2.951871 9 C px 253 2.718044 10 N s 410 2.461728 18 H s 232 -2.266011 9 C py Vector 228 Occ=0.000000D+00 E= 1.602432D+00 MO Center= 6.3D-01, 1.5D+00, 8.6D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 8.543375 10 N s 91 7.958383 4 C s 95 -5.781140 4 C s 311 -5.789404 12 O s 232 -5.115468 9 C py 149 4.993009 6 C s 172 -4.957151 7 C s 145 4.755935 6 C s 228 -4.254126 9 C py 253 4.269861 10 N s Vector 229 Occ=0.000000D+00 E= 1.620641D+00 MO Center= 3.7D-01, -5.0D-01, 1.9D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -5.234839 6 C s 172 5.015633 7 C s 95 4.809405 4 C s 120 3.918425 5 C py 124 3.902913 5 C py 150 3.819588 6 C px 91 -3.670145 4 C s 381 3.520953 15 H s 226 -3.495239 9 C s 145 -3.411938 6 C s Vector 230 Occ=0.000000D+00 E= 1.642470D+00 MO Center= -2.5D-01, -3.9D-01, -1.3D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 4.658970 10 N s 37 4.465463 2 N s 95 -4.418015 4 C s 149 4.239369 6 C s 118 -3.469621 5 C s 311 -3.030252 12 O s 92 2.927444 4 C px 232 -2.849699 9 C py 93 2.194409 4 C py 336 -2.149096 13 C py Vector 231 Occ=0.000000D+00 E= 1.654646D+00 MO Center= -2.4D-01, -6.3D-01, -2.1D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -6.225333 10 N s 37 6.070220 2 N s 284 5.168410 11 O s 93 4.823409 4 C py 334 -3.872104 13 C s 95 3.693340 4 C s 149 -3.471187 6 C s 97 2.681692 4 C py 232 2.583198 9 C py 68 2.522201 3 O s Vector 232 Occ=0.000000D+00 E= 1.666595D+00 MO Center= -3.7D-01, -7.4D-02, 1.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 12.327410 2 N s 257 9.046840 10 N s 95 -8.405919 4 C s 226 7.717106 9 C s 334 -7.539213 13 C s 311 -6.965469 12 O s 14 -6.904797 1 O s 149 6.735379 6 C s 91 6.012748 4 C s 118 -4.560126 5 C s Vector 233 Occ=0.000000D+00 E= 1.674861D+00 MO Center= -5.1D-01, -5.3D-01, -2.9D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 10.337895 2 N s 91 -6.593494 4 C s 172 -5.797410 7 C s 95 -5.316514 4 C s 257 -5.220507 10 N s 226 4.975713 9 C s 149 4.894526 6 C s 68 -4.163694 3 O s 14 -3.334153 1 O s 97 3.122264 4 C py Vector 234 Occ=0.000000D+00 E= 1.685311D+00 MO Center= -4.6D-01, -2.2D-01, 3.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 13.304818 9 C s 41 -9.564816 2 N s 172 -6.887478 7 C s 253 -6.254606 10 N s 257 6.181875 10 N s 311 -5.862203 12 O s 14 5.795759 1 O s 97 -4.758029 4 C py 119 -4.702156 5 C px 173 4.589411 7 C px Vector 235 Occ=0.000000D+00 E= 1.700689D+00 MO Center= 1.4D-01, 3.9D-01, 1.1D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 14.082524 4 C s 118 -11.177838 5 C s 334 -8.816493 13 C s 257 -8.646150 10 N s 145 7.735440 6 C s 284 6.862933 11 O s 41 -6.644208 2 N s 146 -5.569420 6 C px 172 -4.946998 7 C s 174 4.785462 7 C py Vector 236 Occ=0.000000D+00 E= 1.722542D+00 MO Center= -4.7D-01, 4.4D-01, 1.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 7.645649 10 N s 226 -5.765401 9 C s 284 -4.654482 11 O s 14 4.359628 1 O s 334 4.042208 13 C s 232 -3.942084 9 C py 42 -3.715923 2 N px 150 3.688280 6 C px 68 -3.619619 3 O s 227 3.466606 9 C px Vector 237 Occ=0.000000D+00 E= 1.724742D+00 MO Center= 8.1D-01, -4.1D-01, 1.2D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 16.397896 5 C s 145 -13.069272 6 C s 91 -12.635934 4 C s 172 8.879607 7 C s 253 4.919516 10 N s 199 -4.699866 8 O s 37 4.288155 2 N s 226 -4.283089 9 C s 93 4.244132 4 C py 119 -4.083839 5 C px Vector 238 Occ=0.000000D+00 E= 1.740618D+00 MO Center= -4.0D-02, 5.2D-01, 3.5D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 8.232024 12 O s 227 -6.273872 9 C px 284 -5.416804 11 O s 95 -5.041329 4 C s 173 -5.005695 7 C px 257 -4.771939 10 N s 149 4.577234 6 C s 336 -4.427235 13 C py 258 -4.370559 10 N px 41 4.299121 2 N s Vector 239 Occ=0.000000D+00 E= 1.749649D+00 MO Center= 1.9D-01, 5.4D-01, 1.1D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.274425 4 C s 228 -3.624205 9 C py 390 3.589729 16 H s 226 -3.428561 9 C s 95 -3.352656 4 C s 172 2.992747 7 C s 145 -2.869092 6 C s 149 2.803697 6 C s 118 -2.764989 5 C s 150 -2.614247 6 C px Vector 240 Occ=0.000000D+00 E= 1.778365D+00 MO Center= -6.1D-01, -1.8D+00, -6.0D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -9.244884 3 O s 14 9.109580 1 O s 42 -6.902580 2 N px 43 5.034471 2 N py 340 3.213939 13 C py 64 3.162679 3 O s 10 -2.940638 1 O s 284 -2.379528 11 O s 123 -2.363584 5 C px 311 2.197854 12 O s Vector 241 Occ=0.000000D+00 E= 1.797750D+00 MO Center= -3.4D-01, -4.4D-01, -7.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 -7.017614 12 O s 68 -6.796590 3 O s 95 6.660347 4 C s 14 6.514917 1 O s 145 6.403913 6 C s 149 -6.219141 6 C s 340 6.081895 13 C py 257 5.839699 10 N s 42 -5.376559 2 N px 253 4.027004 10 N s Vector 242 Occ=0.000000D+00 E= 1.819299D+00 MO Center= 8.2D-02, 5.6D-01, 3.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 18.156965 6 C s 118 -15.567537 5 C s 334 -11.428579 13 C s 91 8.615396 4 C s 311 7.465286 12 O s 93 7.206797 4 C py 284 -7.058907 11 O s 120 -6.615487 5 C py 41 5.906356 2 N s 172 -5.837111 7 C s Vector 243 Occ=0.000000D+00 E= 1.832388D+00 MO Center= -2.3D-02, -1.4D-01, 8.1D-03, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -16.250161 6 C s 118 16.031890 5 C s 172 12.066191 7 C s 226 -7.431074 9 C s 93 -6.057270 4 C py 146 5.515670 6 C px 120 5.061745 5 C py 174 -4.680577 7 C py 92 -4.588412 4 C px 41 -4.132734 2 N s Vector 244 Occ=0.000000D+00 E= 1.860044D+00 MO Center= 2.7D-01, 4.8D-01, 2.5D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 5.882656 5 C s 334 -5.469327 13 C s 37 4.524643 2 N s 226 4.333958 9 C s 93 3.774151 4 C py 149 3.613883 6 C s 257 -3.421451 10 N s 380 -3.193580 15 H s 255 3.040860 10 N py 227 -2.940717 9 C px Vector 245 Occ=0.000000D+00 E= 1.867881D+00 MO Center= 3.3D-01, 2.1D-01, 1.2D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.348643 4 C s 336 4.015942 13 C py 257 -3.697630 10 N s 226 3.180125 9 C s 172 -2.941596 7 C s 227 2.827094 9 C px 118 -2.564124 5 C s 173 2.482010 7 C px 93 2.344710 4 C py 39 1.462168 2 N py Vector 246 Occ=0.000000D+00 E= 1.868195D+00 MO Center= -2.4D-01, 1.7D-01, -1.1D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.255706 13 C s 118 -7.097578 5 C s 226 -5.571165 9 C s 228 4.893231 9 C py 145 4.319038 6 C s 229 3.327610 9 C pz 38 -3.164143 2 N px 14 -2.967535 1 O s 254 -2.698292 10 N px 335 2.635964 13 C px Vector 247 Occ=0.000000D+00 E= 1.891007D+00 MO Center= 4.2D-02, -1.3D-01, -1.2D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 8.584175 5 C s 336 4.686388 13 C py 334 4.472625 13 C s 145 -4.317900 6 C s 226 -3.804765 9 C s 92 -3.469315 4 C px 41 3.238984 2 N s 227 3.071699 9 C px 228 2.765159 9 C py 14 -2.606326 1 O s Vector 248 Occ=0.000000D+00 E= 1.917813D+00 MO Center= -4.1D-01, 1.3D+00, 3.8D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 9.855453 9 C px 172 -8.625056 7 C s 334 6.172303 13 C s 37 -4.876553 2 N s 173 4.840907 7 C px 255 -4.537770 10 N py 256 -4.193321 10 N pz 307 4.158755 12 O s 229 3.959105 9 C pz 92 -3.760975 4 C px Vector 249 Occ=0.000000D+00 E= 1.935341D+00 MO Center= -5.1D-01, -7.7D-01, -6.1D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 6.556629 4 C px 145 -5.124699 6 C s 334 4.782146 13 C s 118 -4.654480 5 C s 226 -4.551593 9 C s 38 -4.271130 2 N px 91 4.252089 4 C s 10 4.163954 1 O s 39 3.797818 2 N py 119 3.678714 5 C px Vector 250 Occ=0.000000D+00 E= 1.953588D+00 MO Center= 1.2D-01, -3.9D-01, -6.9D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 15.234748 7 C s 145 -12.577048 6 C s 226 -11.200573 9 C s 336 8.775774 13 C py 93 7.780718 4 C py 174 -7.423513 7 C py 228 6.170039 9 C py 92 -5.817029 4 C px 118 5.547794 5 C s 146 4.839156 6 C px Vector 251 Occ=0.000000D+00 E= 1.977966D+00 MO Center= 1.8D-01, 9.7D-01, 4.0D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 4.613598 13 C py 253 4.253829 10 N s 172 -3.503368 7 C s 226 -3.326508 9 C s 91 3.014068 4 C s 145 2.933114 6 C s 334 -2.936027 13 C s 257 -2.766305 10 N s 254 2.640697 10 N px 149 2.567126 6 C s Vector 252 Occ=0.000000D+00 E= 2.005951D+00 MO Center= 3.6D-02, -2.3D-01, -3.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 7.216009 13 C s 95 5.067508 4 C s 149 -4.809464 6 C s 226 -3.356275 9 C s 93 -2.995042 4 C py 92 2.472264 4 C px 118 -2.480300 5 C s 380 2.086478 15 H s 232 1.997695 9 C py 390 -1.998518 16 H s Vector 253 Occ=0.000000D+00 E= 2.024679D+00 MO Center= 4.8D-02, -9.6D-01, -1.8D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 -8.576920 5 C s 37 8.453269 2 N s 172 -8.057292 7 C s 145 7.921514 6 C s 92 5.227557 4 C px 95 5.164394 4 C s 149 -4.562809 6 C s 227 4.509526 9 C px 146 -3.556693 6 C px 120 -3.440738 5 C py Vector 254 Occ=0.000000D+00 E= 2.032929D+00 MO Center= -2.0D-02, 9.9D-01, 2.7D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.198717 7 C s 226 -5.084958 9 C s 37 -5.015051 2 N s 334 -4.843153 13 C s 92 -4.116910 4 C px 91 4.020802 4 C s 227 -3.842530 9 C px 118 3.073856 5 C s 253 3.088018 10 N s 39 -2.990944 2 N py Vector 255 Occ=0.000000D+00 E= 2.050224D+00 MO Center= 5.6D-01, -1.0D+00, -2.6D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 6.343103 4 C px 119 4.313864 5 C px 118 -3.900455 5 C s 336 -3.503014 13 C py 334 3.290006 13 C s 39 3.030300 2 N py 93 -2.788271 4 C py 147 2.515956 6 C py 173 -2.511189 7 C px 226 -2.464153 9 C s Vector 256 Occ=0.000000D+00 E= 2.057447D+00 MO Center= 1.7D-01, 1.2D+00, 4.9D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 9.598970 9 C s 253 -8.597847 10 N s 334 -7.141342 13 C s 227 -5.591358 9 C px 145 4.670675 6 C s 118 -4.374575 5 C s 174 3.423777 7 C py 280 3.101829 11 O s 229 -3.029931 9 C pz 149 -2.953192 6 C s Vector 257 Occ=0.000000D+00 E= 2.109796D+00 MO Center= -3.6D-01, -4.9D-01, -4.7D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 9.304139 4 C s 336 4.805304 13 C py 37 -4.513580 2 N s 172 -3.610096 7 C s 380 -3.245499 15 H s 149 3.217788 6 C s 95 -3.061064 4 C s 390 2.542230 16 H s 131 -2.377362 5 C d -2 162 -2.113784 6 C d 2 Vector 258 Occ=0.000000D+00 E= 2.121438D+00 MO Center= -8.3D-01, -1.9D+00, -6.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 4.102050 9 C s 91 -2.563106 4 C s 253 -2.073246 10 N s 334 -2.051549 13 C s 149 1.856536 6 C s 95 -1.660793 4 C s 118 1.609730 5 C s 336 -1.373978 13 C py 37 1.216905 2 N s 172 -1.084316 7 C s Vector 259 Occ=0.000000D+00 E= 2.172510D+00 MO Center= -7.9D-03, 4.3D-01, 1.9D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 5.313847 4 C s 149 -4.798465 6 C s 95 4.546026 4 C s 334 -4.332200 13 C s 172 -3.955937 7 C s 336 3.836719 13 C py 145 3.630726 6 C s 228 -3.645737 9 C py 253 3.518199 10 N s 174 3.200100 7 C py Vector 260 Occ=0.000000D+00 E= 2.196905D+00 MO Center= -4.5D-01, 1.0D+00, -3.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 1.724719 13 C py 118 1.702957 5 C s 363 -1.606134 14 O py 172 1.477624 7 C s 227 -1.483204 9 C px 340 -1.456073 13 C py 365 1.455118 14 O s 226 -1.440533 9 C s 145 -1.391727 6 C s 258 -1.299399 10 N px Vector 261 Occ=0.000000D+00 E= 2.236466D+00 MO Center= -3.8D-01, 7.6D-02, -4.8D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 -5.612568 7 C s 145 5.340014 6 C s 334 -4.544124 13 C s 149 -4.463440 6 C s 228 -4.182201 9 C py 95 3.881292 4 C s 253 3.652372 10 N s 118 -3.341649 5 C s 227 3.101104 9 C px 174 2.775335 7 C py Vector 262 Occ=0.000000D+00 E= 2.265327D+00 MO Center= -9.1D-01, -2.3D-01, -2.7D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.932314 13 C s 361 -2.619183 14 O s 227 -2.237631 9 C px 172 2.056886 7 C s 337 -2.008124 13 C pz 149 1.724655 6 C s 173 -1.696660 7 C px 91 -1.669824 4 C s 118 1.643765 5 C s 226 -1.439464 9 C s Vector 263 Occ=0.000000D+00 E= 2.317286D+00 MO Center= 7.1D-01, 5.0D-01, 1.9D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 10.521652 13 C s 199 9.157566 8 O s 226 -7.316925 9 C s 91 -6.320493 4 C s 400 -5.861161 17 H s 118 5.066981 5 C s 390 -4.768583 16 H s 380 3.645865 15 H s 162 3.542415 6 C d 2 257 3.441716 10 N s Vector 264 Occ=0.000000D+00 E= 2.343592D+00 MO Center= -3.7D-01, 5.8D-01, 2.1D-03, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.066457 9 C s 400 2.186044 17 H s 172 -2.069420 7 C s 334 -2.049963 13 C s 149 -1.966299 6 C s 199 -1.894475 8 O s 95 1.688439 4 C s 232 1.502382 9 C py 178 -1.236457 7 C py 118 -1.225668 5 C s Vector 265 Occ=0.000000D+00 E= 2.372838D+00 MO Center= -3.8D-01, 1.9D-01, -9.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 361 7.972672 14 O s 420 -4.678435 19 H s 337 4.618391 13 C pz 172 -4.221069 7 C s 149 -4.136874 6 C s 199 3.810073 8 O s 227 3.183937 9 C px 95 3.080685 4 C s 364 3.015487 14 O pz 226 -2.466085 9 C s Vector 266 Occ=0.000000D+00 E= 2.415479D+00 MO Center= -4.1D-01, 4.2D-01, -8.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 -5.978823 13 C py 149 -5.845423 6 C s 95 5.528676 4 C s 420 5.495465 19 H s 226 4.453144 9 C s 365 4.337039 14 O s 92 4.030717 4 C px 93 -3.595505 4 C py 118 -3.218600 5 C s 231 2.938398 9 C px Vector 267 Occ=0.000000D+00 E= 2.422280D+00 MO Center= 1.5D+00, 1.3D+00, 8.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 -8.430089 7 C s 95 8.109781 4 C s 149 -7.926390 6 C s 199 7.220220 8 O s 203 5.501438 8 O s 178 -5.074673 7 C py 174 -3.472454 7 C py 201 -3.482753 8 O py 226 3.349796 9 C s 173 -3.133750 7 C px Vector 268 Occ=0.000000D+00 E= 2.461120D+00 MO Center= 7.0D-01, 1.0D+00, 4.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 8.225680 7 C s 91 -6.433909 4 C s 226 -6.149892 9 C s 334 5.495175 13 C s 199 -4.981038 8 O s 400 4.741642 17 H s 145 -2.670897 6 C s 420 2.479018 19 H s 118 2.340738 5 C s 390 -2.334799 16 H s Vector 269 Occ=0.000000D+00 E= 2.508256D+00 MO Center= 1.5D+00, 1.1D+00, 7.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.912605 7 C s 390 -3.672333 16 H s 189 3.220937 7 C d 2 162 3.153781 6 C d 2 226 -2.990033 9 C s 200 -2.866368 8 O px 95 -2.617793 4 C s 380 2.584871 15 H s 149 2.275603 6 C s 147 -2.168895 6 C py Vector 270 Occ=0.000000D+00 E= 2.551902D+00 MO Center= -6.2D-01, -1.4D+00, -3.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 7.093013 2 N s 91 -5.259059 4 C s 10 -5.225891 1 O s 334 4.719519 13 C s 118 4.226416 5 C s 253 4.087770 10 N s 12 -3.065230 1 O py 280 -2.953437 11 O s 39 -2.684507 2 N py 64 -2.596275 3 O s Vector 271 Occ=0.000000D+00 E= 2.569168D+00 MO Center= -1.8D-01, 6.2D-01, 5.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 5.842068 12 O s 253 -4.533507 10 N s 10 -3.610774 1 O s 173 3.071307 7 C px 118 2.942766 5 C s 227 2.941691 9 C px 38 2.830667 2 N px 92 -2.834049 4 C px 91 -2.794118 4 C s 255 -2.734451 10 N py Vector 272 Occ=0.000000D+00 E= 2.572105D+00 MO Center= -1.4D+00, -2.6D-01, -2.5D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 7.145680 2 N s 253 -6.273796 10 N s 64 -5.790665 3 O s 149 5.122437 6 C s 280 4.739103 11 O s 95 -4.627477 4 C s 336 -4.374679 13 C py 65 -3.686654 3 O px 226 3.363389 9 C s 38 -3.144985 2 N px Vector 273 Occ=0.000000D+00 E= 2.598380D+00 MO Center= -1.0D+00, 1.0D+00, 2.1D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 10.021239 4 C s 149 -9.391369 6 C s 172 -6.470128 7 C s 280 -6.291983 11 O s 254 -5.573772 10 N px 334 5.368089 13 C s 118 -4.947604 5 C s 227 4.799377 9 C px 307 4.814496 12 O s 256 -4.153711 10 N pz Vector 274 Occ=0.000000D+00 E= 2.639224D+00 MO Center= -3.2D-01, -1.3D+00, -2.8D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -6.969573 6 C s 95 6.797447 4 C s 38 -5.502720 2 N px 10 4.859136 1 O s 39 4.674224 2 N py 64 -4.318730 3 O s 14 3.732874 1 O s 92 3.706874 4 C px 334 3.568827 13 C s 257 3.333999 10 N s Vector 275 Occ=0.000000D+00 E= 2.686167D+00 MO Center= 1.1D-01, 2.4D-01, 2.4D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -7.812316 13 C s 95 7.127038 4 C s 149 -6.061466 6 C s 226 5.052930 9 C s 41 -4.545566 2 N s 91 4.173814 4 C s 92 -3.894484 4 C px 199 -3.037328 8 O s 284 3.016044 11 O s 39 -2.793527 2 N py Vector 276 Occ=0.000000D+00 E= 2.706192D+00 MO Center= -9.7D-02, -6.7D-02, 1.6D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 -5.620415 10 N s 149 5.323856 6 C s 41 -4.781589 2 N s 95 -3.686415 4 C s 334 -2.869950 13 C s 14 2.568863 1 O s 38 -2.162950 2 N px 92 2.100367 4 C px 239 2.102456 9 C d -2 91 2.060569 4 C s Vector 277 Occ=0.000000D+00 E= 2.719266D+00 MO Center= -6.7D-01, -1.6D-01, 4.4D-04, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 7.232989 2 N s 257 -6.869441 10 N s 95 4.446181 4 C s 149 -3.999662 6 C s 68 -3.591052 3 O s 91 -3.578821 4 C s 226 3.292437 9 C s 284 3.231076 11 O s 336 -3.138394 13 C py 97 2.523166 4 C py Vector 278 Occ=0.000000D+00 E= 2.801175D+00 MO Center= 8.2D-01, -4.4D-01, 2.9D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.784743 10 N s 334 -3.034859 13 C s 41 2.558869 2 N s 95 -2.229907 4 C s 284 -2.093926 11 O s 361 1.771799 14 O s 68 -1.484853 3 O s 226 -1.475265 9 C s 335 -1.446296 13 C px 93 1.369786 4 C py Vector 279 Occ=0.000000D+00 E= 2.809138D+00 MO Center= 1.8D+00, -3.4D-01, 4.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 380 -3.113487 15 H s 14 2.925859 1 O s 41 -2.793126 2 N s 390 -2.340455 16 H s 145 2.130295 6 C s 334 -2.073814 13 C s 172 -1.912520 7 C s 91 1.896490 4 C s 120 -1.859298 5 C py 146 1.719509 6 C px Vector 280 Occ=0.000000D+00 E= 2.877787D+00 MO Center= 4.3D-01, 3.7D-01, -3.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.445598 4 C s 149 -5.459010 6 C s 334 4.405129 13 C s 226 -3.239710 9 C s 340 3.120918 13 C py 91 -2.896801 4 C s 231 2.362458 9 C px 257 2.066406 10 N s 68 -1.760981 3 O s 150 1.709687 6 C px Vector 281 Occ=0.000000D+00 E= 2.880871D+00 MO Center= 5.7D-01, -4.5D-03, -1.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.810949 4 C s 334 4.597036 13 C s 149 -4.213959 6 C s 340 4.026437 13 C py 92 2.446102 4 C px 14 2.427609 1 O s 41 -2.311868 2 N s 119 2.148331 5 C px 336 -2.158997 13 C py 93 -2.122859 4 C py Vector 282 Occ=0.000000D+00 E= 2.904489D+00 MO Center= 1.2D+00, -3.5D-01, 2.6D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.346587 7 C s 118 4.208185 5 C s 226 -3.927116 9 C s 145 -2.788337 6 C s 146 2.542585 6 C px 173 -2.161246 7 C px 227 -2.132158 9 C px 92 -1.794765 4 C px 257 1.758108 10 N s 91 -1.459893 4 C s Vector 283 Occ=0.000000D+00 E= 2.914269D+00 MO Center= 9.9D-01, 3.7D-01, 1.6D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.997558 13 C s 145 -4.548453 6 C s 91 -4.196626 4 C s 93 -4.048959 4 C py 172 -3.906566 7 C s 226 3.858272 9 C s 149 3.506467 6 C s 227 2.929526 9 C px 120 2.913853 5 C py 173 2.852349 7 C px Vector 284 Occ=0.000000D+00 E= 2.986724D+00 MO Center= 1.4D-01, 5.4D-03, 6.0D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.722610 4 C s 149 -2.731209 6 C s 227 1.543150 9 C px 361 1.410053 14 O s 256 -1.131761 10 N pz 254 -1.125314 10 N px 231 1.070191 9 C px 90 -1.030106 4 C pz 225 1.023441 9 C pz 284 -1.009991 11 O s Vector 285 Occ=0.000000D+00 E= 3.069270D+00 MO Center= 9.2D-01, -2.2D-01, 1.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.093304 13 C s 172 -3.708544 7 C s 340 -2.748657 13 C py 199 2.232908 8 O s 232 2.169847 9 C py 311 2.031302 12 O s 253 -1.985424 10 N s 119 1.945915 5 C px 42 1.804157 2 N px 228 1.725941 9 C py Vector 286 Occ=0.000000D+00 E= 3.087679D+00 MO Center= 1.5D+00, -7.3D-01, 1.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.772389 4 C s 145 4.687097 6 C s 146 -4.432905 6 C px 120 -4.388823 5 C py 118 -4.330152 5 C s 172 -3.222251 7 C s 257 2.244543 10 N s 336 2.154309 13 C py 93 2.113918 4 C py 119 1.987739 5 C px Vector 287 Occ=0.000000D+00 E= 3.109807D+00 MO Center= 9.7D-01, -1.9D-01, 2.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.806493 4 C s 118 -1.886814 5 C s 334 -1.762032 13 C s 257 1.693908 10 N s 145 1.635871 6 C s 120 -1.413757 5 C py 93 1.375974 4 C py 361 1.294482 14 O s 336 1.286781 13 C py 337 1.275866 13 C pz Vector 288 Occ=0.000000D+00 E= 3.159554D+00 MO Center= 3.1D-01, 1.0D-01, 3.1D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.344814 13 C s 226 -5.228240 9 C s 172 4.074315 7 C s 410 -2.977078 18 H s 228 2.803200 9 C py 149 2.541676 6 C s 336 2.476346 13 C py 95 -2.282760 4 C s 146 2.248737 6 C px 174 -2.126169 7 C py Vector 289 Occ=0.000000D+00 E= 3.222154D+00 MO Center= 3.7D-01, -3.2D-01, 6.9D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.343703 13 C s 410 -3.209082 18 H s 145 -2.775979 6 C s 335 -2.561912 13 C px 226 -2.505357 9 C s 172 2.391559 7 C s 118 1.544929 5 C s 380 1.219162 15 H s 37 -1.169849 2 N s 174 -1.163621 7 C py Vector 290 Occ=0.000000D+00 E= 3.257112D+00 MO Center= 1.0D+00, -5.4D-01, 1.4D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.514093 5 C s 91 -1.827559 4 C s 410 -1.526267 18 H s 253 1.488407 10 N s 173 -1.431485 7 C px 146 1.394702 6 C px 336 -1.366664 13 C py 229 -1.302093 9 C pz 227 -1.293618 9 C px 335 -1.259329 13 C px Vector 291 Occ=0.000000D+00 E= 3.265166D+00 MO Center= 3.7D-01, -4.0D-01, 6.4D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.942203 13 C s 336 4.500966 13 C py 145 -4.460114 6 C s 410 -3.823363 18 H s 174 -3.630586 7 C py 228 3.357553 9 C py 226 -3.321250 9 C s 118 3.213631 5 C s 227 2.995687 9 C px 146 2.720897 6 C px Vector 292 Occ=0.000000D+00 E= 3.296284D+00 MO Center= 6.7D-01, -4.1D-02, 1.5D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.347008 9 C s 91 -2.797049 4 C s 37 2.460238 2 N s 253 -2.074825 10 N s 185 1.173122 7 C d -2 149 1.120389 6 C s 97 1.081089 4 C py 280 0.977631 11 O s 172 -0.952967 7 C s 340 -0.955313 13 C py Vector 293 Occ=0.000000D+00 E= 3.307421D+00 MO Center= 6.9D-01, -3.5D-01, 1.4D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.693244 13 C s 149 -3.424657 6 C s 95 3.292187 4 C s 226 -2.957332 9 C s 91 -2.738535 4 C s 145 -2.652172 6 C s 93 -1.891646 4 C py 232 1.830354 9 C py 178 -1.606850 7 C py 162 1.544017 6 C d 2 Vector 294 Occ=0.000000D+00 E= 3.329277D+00 MO Center= 9.0D-01, -2.0D-01, 1.8D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 3.892522 4 C s 118 -3.763261 5 C s 92 2.349816 4 C px 119 2.060364 5 C px 95 1.879563 4 C s 226 -1.679807 9 C s 149 -1.582363 6 C s 390 1.544586 16 H s 146 -1.367420 6 C px 172 -1.212549 7 C s Vector 295 Occ=0.000000D+00 E= 3.359946D+00 MO Center= 1.2D+00, -8.4D-01, 9.6D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.117659 5 C s 145 3.869413 6 C s 226 -3.887255 9 C s 93 3.441698 4 C py 334 -3.262800 13 C s 336 2.777531 13 C py 173 -2.684380 7 C px 92 -2.369569 4 C px 380 -2.025746 15 H s 120 -1.684252 5 C py Vector 296 Occ=0.000000D+00 E= 3.368923D+00 MO Center= 7.3D-01, -4.2D-01, 1.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 3.918313 5 C s 92 -2.842183 4 C px 93 2.437388 4 C py 336 2.321427 13 C py 41 1.744044 2 N s 37 -1.671207 2 N s 119 -1.609819 5 C px 410 -1.603059 18 H s 39 -1.593482 2 N py 150 -1.581286 6 C px Vector 297 Occ=0.000000D+00 E= 3.387584D+00 MO Center= 5.0D-01, -3.4D-02, 1.6D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.483637 4 C s 149 -3.211535 6 C s 91 -3.086948 4 C s 227 2.917884 9 C px 173 2.625574 7 C px 334 2.592819 13 C s 172 -2.162716 7 C s 337 2.124794 13 C pz 253 2.003200 10 N s 231 1.762608 9 C px Vector 298 Occ=0.000000D+00 E= 3.412762D+00 MO Center= 5.0D-01, -2.6D-01, 4.0D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.693725 5 C s 145 -2.414985 6 C s 337 2.368164 13 C pz 91 -1.963213 4 C s 162 1.754397 6 C d 2 334 1.699350 13 C s 131 1.612537 5 C d -2 104 1.595529 4 C d -2 199 1.602404 8 O s 361 1.477505 14 O s Vector 299 Occ=0.000000D+00 E= 3.430609D+00 MO Center= 6.3D-01, -1.4D-01, 1.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.061226 4 C s 118 -5.072459 5 C s 172 -3.731400 7 C s 334 3.592747 13 C s 119 2.850139 5 C px 95 -2.426587 4 C s 92 2.305698 4 C px 146 -2.287476 6 C px 149 2.242722 6 C s 410 -1.893809 18 H s Vector 300 Occ=0.000000D+00 E= 3.463793D+00 MO Center= 1.0D+00, -1.6D-01, 2.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 4.068383 6 C s 172 -3.762193 7 C s 199 3.109288 8 O s 173 -2.649531 7 C px 226 -2.153245 9 C s 253 2.009230 10 N s 41 1.830138 2 N s 124 -1.739476 5 C py 390 -1.634515 16 H s 147 1.582266 6 C py Vector 301 Occ=0.000000D+00 E= 3.482001D+00 MO Center= 1.0D+00, -7.6D-02, 3.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.377878 6 C s 95 4.269198 4 C s 228 -2.900500 9 C py 41 -2.678615 2 N s 174 2.546809 7 C py 172 -2.286629 7 C s 257 2.291409 10 N s 203 -1.730030 8 O s 226 1.729700 9 C s 177 1.663012 7 C px Vector 302 Occ=0.000000D+00 E= 3.516233D+00 MO Center= 9.1D-01, -3.8D-03, 2.6D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.118245 6 C s 145 3.962513 6 C s 95 3.922520 4 C s 172 -3.114735 7 C s 146 -2.784479 6 C px 174 1.901970 7 C py 178 -1.727155 7 C py 123 1.547934 5 C px 227 -1.515185 9 C px 199 1.475310 8 O s Vector 303 Occ=0.000000D+00 E= 3.552339D+00 MO Center= 6.2D-01, -2.2D-01, 4.9D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.435405 4 C s 149 3.704341 6 C s 95 -3.675606 4 C s 37 -1.949253 2 N s 410 -1.622950 18 H s 118 -1.556766 5 C s 231 -1.560704 9 C px 335 -1.535778 13 C px 365 -1.202951 14 O s 226 1.184876 9 C s Vector 304 Occ=0.000000D+00 E= 3.555806D+00 MO Center= 3.8D-01, -2.9D-01, -3.0D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 -3.778341 9 C px 149 3.607939 6 C s 95 -3.266065 4 C s 226 2.685428 9 C s 253 -2.697551 10 N s 172 2.400852 7 C s 91 2.377852 4 C s 337 -2.266461 13 C pz 365 -1.792234 14 O s 37 -1.743586 2 N s Vector 305 Occ=0.000000D+00 E= 3.565520D+00 MO Center= 1.2D+00, -1.1D-01, 2.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 2.910362 4 C px 145 -2.408048 6 C s 336 -2.375924 13 C py 226 2.183446 9 C s 120 1.698486 5 C py 228 -1.678817 9 C py 118 -1.494212 5 C s 361 1.499773 14 O s 93 -1.458859 4 C py 135 -1.413506 5 C d 2 Vector 306 Occ=0.000000D+00 E= 3.589380D+00 MO Center= 8.1D-01, -4.1D-01, 1.5D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 -7.574115 6 C s 118 6.935744 5 C s 226 4.258562 9 C s 149 2.794448 6 C s 120 2.722107 5 C py 91 -2.609590 4 C s 95 -2.294663 4 C s 146 2.214261 6 C px 336 -1.537877 13 C py 410 -1.520238 18 H s Vector 307 Occ=0.000000D+00 E= 3.622705D+00 MO Center= 5.5D-01, -4.4D-01, -7.5D-03, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -5.237919 4 C s 91 5.101465 4 C s 118 -4.559793 5 C s 149 4.545402 6 C s 334 -2.609990 13 C s 93 2.388787 4 C py 41 2.304472 2 N s 340 -2.153034 13 C py 226 2.050388 9 C s 174 -1.811000 7 C py Vector 308 Occ=0.000000D+00 E= 3.628527D+00 MO Center= 3.4D-01, -3.1D-01, -2.8D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 5.179934 6 C s 172 -3.925325 7 C s 120 -2.582406 5 C py 93 2.452386 4 C py 118 -2.463070 5 C s 336 2.265507 13 C py 41 2.237700 2 N s 227 2.032546 9 C px 146 -1.484601 6 C px 284 -1.393254 11 O s Vector 309 Occ=0.000000D+00 E= 3.632054D+00 MO Center= 4.9D-01, 1.4D-01, 4.9D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 4.916291 5 C s 145 -4.453959 6 C s 336 3.295020 13 C py 174 -2.408806 7 C py 92 -2.166415 4 C px 91 2.126891 4 C s 93 2.123068 4 C py 227 2.080613 9 C px 337 1.972158 13 C pz 146 1.848810 6 C px Vector 310 Occ=0.000000D+00 E= 3.652068D+00 MO Center= 2.9D-01, -2.8D-01, -1.4D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 6.969765 13 C s 226 -5.512146 9 C s 337 3.941099 13 C pz 410 -3.685675 18 H s 149 -3.577326 6 C s 95 3.193195 4 C s 361 2.710098 14 O s 91 -2.555186 4 C s 333 1.943534 13 C pz 228 1.607605 9 C py Vector 311 Occ=0.000000D+00 E= 3.674397D+00 MO Center= 4.3D-01, -1.4D-02, 1.6D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.572933 5 C s 172 -5.913708 7 C s 92 -5.862691 4 C px 336 5.179501 13 C py 227 3.732832 9 C px 119 -2.873003 5 C px 226 -2.215950 9 C s 93 2.031311 4 C py 145 1.960235 6 C s 229 1.873292 9 C pz Vector 312 Occ=0.000000D+00 E= 3.696862D+00 MO Center= 3.1D-01, -4.4D-01, -6.8D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 6.903903 4 C s 118 -3.722512 5 C s 334 -3.563117 13 C s 410 2.132981 18 H s 336 1.890222 13 C py 119 1.681921 5 C px 93 1.654643 4 C py 120 -1.473509 5 C py 41 -1.315193 2 N s 227 1.285678 9 C px Vector 313 Occ=0.000000D+00 E= 3.699608D+00 MO Center= 6.9D-01, -4.1D-01, 1.2D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 4.147589 7 C s 227 -2.034699 9 C px 118 -1.608980 5 C s 174 -1.559234 7 C py 336 -1.544364 13 C py 147 -1.464726 6 C py 175 -1.388375 7 C pz 335 1.299618 13 C px 145 -1.198634 6 C s 93 -1.113646 4 C py Vector 314 Occ=0.000000D+00 E= 3.723774D+00 MO Center= 6.8D-01, -3.6D-01, 6.9D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 7.489714 9 C s 91 -6.321257 4 C s 172 -5.206517 7 C s 145 3.318655 6 C s 119 -3.033179 5 C px 41 2.922182 2 N s 227 2.930651 9 C px 173 2.588791 7 C px 147 -1.821372 6 C py 92 -1.809734 4 C px Vector 315 Occ=0.000000D+00 E= 3.738848D+00 MO Center= 4.7D-01, 2.5D-01, 1.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.824062 7 C s 226 -5.953050 9 C s 145 -5.843562 6 C s 334 5.227192 13 C s 118 4.229352 5 C s 174 -4.024935 7 C py 228 2.766042 9 C py 92 -2.515726 4 C px 91 -2.373025 4 C s 257 -2.362366 10 N s Vector 316 Occ=0.000000D+00 E= 3.796626D+00 MO Center= 1.0D+00, -7.8D-02, 2.0D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.278701 13 C s 91 -3.421437 4 C s 118 3.297852 5 C s 145 -2.033072 6 C s 227 1.725905 9 C px 120 1.568214 5 C py 95 1.500150 4 C s 149 -1.488388 6 C s 142 1.317370 6 C px 390 -1.264749 16 H s Vector 317 Occ=0.000000D+00 E= 3.801347D+00 MO Center= 6.7D-01, 1.5D-01, 2.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.529020 7 C s 226 -6.324386 9 C s 145 -5.793538 6 C s 118 4.671551 5 C s 334 4.683343 13 C s 174 -3.280643 7 C py 228 2.704603 9 C py 146 2.605391 6 C px 199 2.469390 8 O s 390 -2.454975 16 H s Vector 318 Occ=0.000000D+00 E= 3.838014D+00 MO Center= 4.4D-01, 2.8D-02, 1.4D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.861126 13 C s 95 4.451965 4 C s 149 -4.157846 6 C s 91 -2.782989 4 C s 118 2.380088 5 C s 335 2.229691 13 C px 231 1.894926 9 C px 108 1.876051 4 C d 2 173 1.585067 7 C px 150 1.563188 6 C px Vector 319 Occ=0.000000D+00 E= 3.851559D+00 MO Center= 7.2D-01, -3.6D-01, 2.4D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 2.523076 7 C s 227 -1.611115 9 C px 145 -1.525611 6 C s 91 -1.181266 4 C s 36 1.087858 2 N pz 233 1.077884 9 C pz 226 -0.918350 9 C s 173 -0.870083 7 C px 336 -0.847086 13 C py 179 -0.813563 7 C pz Vector 320 Occ=0.000000D+00 E= 3.875005D+00 MO Center= -1.2D-02, 8.4D-01, 2.8D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -4.725214 6 C s 95 4.634664 4 C s 226 -4.125532 9 C s 172 3.227195 7 C s 41 -2.212588 2 N s 118 2.215919 5 C s 92 -2.088493 4 C px 232 1.949576 9 C py 145 -1.914726 6 C s 231 1.923604 9 C px Vector 321 Occ=0.000000D+00 E= 3.879080D+00 MO Center= 4.1D-01, -1.8D-01, 1.2D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 2.539590 9 C px 173 2.175088 7 C px 334 1.915661 13 C s 91 1.903890 4 C s 172 -1.844371 7 C s 257 1.468910 10 N s 118 -1.459042 5 C s 253 1.450308 10 N s 311 -1.295220 12 O s 199 -1.263335 8 O s Vector 322 Occ=0.000000D+00 E= 3.901470D+00 MO Center= 3.5D-01, -2.0D-01, -1.8D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 4.299999 9 C s 95 3.710609 4 C s 149 -3.696727 6 C s 162 3.179234 6 C d 2 334 -2.949862 13 C s 91 2.815127 4 C s 232 2.645268 9 C py 145 2.511902 6 C s 380 2.339528 15 H s 146 -2.273872 6 C px Vector 323 Occ=0.000000D+00 E= 3.946966D+00 MO Center= -7.1D-01, 4.4D-01, -1.0D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 4.290494 13 C s 227 3.229180 9 C px 91 2.310795 4 C s 226 -2.083160 9 C s 253 2.045755 10 N s 229 1.902680 9 C pz 336 1.688031 13 C py 118 -1.613803 5 C s 173 1.534468 7 C px 172 -1.517780 7 C s Vector 324 Occ=0.000000D+00 E= 3.956938D+00 MO Center= 6.5D-01, 7.2D-02, 2.8D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.796385 6 C s 95 2.770689 4 C s 118 -2.653189 5 C s 147 -2.575427 6 C py 173 2.515149 7 C px 334 2.422923 13 C s 227 2.169055 9 C px 239 -2.070015 9 C d -2 203 -2.013548 8 O s 143 -1.689516 6 C py Vector 325 Occ=0.000000D+00 E= 3.975828D+00 MO Center= 6.1D-01, -1.5D-01, -1.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.256969 6 C s 172 -3.107567 7 C s 118 -2.886052 5 C s 226 2.503212 9 C s 92 2.054174 4 C px 173 1.978565 7 C px 380 -1.940980 15 H s 93 -1.745332 4 C py 116 -1.504977 5 C py 41 -1.462816 2 N s Vector 326 Occ=0.000000D+00 E= 3.989690D+00 MO Center= 6.0D-01, 7.7D-02, 3.3D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.609449 6 C s 95 -4.991883 4 C s 334 4.180009 13 C s 177 -2.019960 7 C px 340 -1.923652 13 C py 390 1.629262 16 H s 227 1.496956 9 C px 92 1.474252 4 C px 93 -1.480471 4 C py 145 -1.424966 6 C s Vector 327 Occ=0.000000D+00 E= 4.000632D+00 MO Center= 1.9D+00, -8.3D-01, 2.6D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.563967 6 C s 95 2.469988 4 C s 145 1.982551 6 C s 172 -1.771923 7 C s 231 1.520243 9 C px 178 -1.105762 7 C py 199 0.936896 8 O s 226 0.803002 9 C s 257 0.806541 10 N s 340 0.806522 13 C py Vector 328 Occ=0.000000D+00 E= 4.032495D+00 MO Center= 8.4D-01, -5.5D-01, 9.5D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 4.485170 6 C s 95 -3.644208 4 C s 257 -2.109447 10 N s 227 -2.030618 9 C px 173 -1.956957 7 C px 253 -1.945589 10 N s 177 -1.934650 7 C px 226 1.407029 9 C s 104 1.353053 4 C d -2 239 -1.341444 9 C d -2 Vector 329 Occ=0.000000D+00 E= 4.044164D+00 MO Center= 1.9D+00, -1.2D+00, 1.6D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 1.406111 4 C s 118 -1.173849 5 C s 334 -0.994583 13 C s 257 -0.949838 10 N s 226 0.841397 9 C s 149 0.824284 6 C s 119 -0.774318 5 C px 239 -0.768764 9 C d -2 335 -0.721669 13 C px 390 0.719889 16 H s Vector 330 Occ=0.000000D+00 E= 4.080962D+00 MO Center= 8.4D-01, 1.5D-01, 2.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.373835 4 C s 95 -3.632415 4 C s 149 3.307890 6 C s 334 -3.127076 13 C s 228 -2.880807 9 C py 37 -2.837638 2 N s 253 2.676821 10 N s 172 -2.265932 7 C s 257 2.255264 10 N s 118 -2.204526 5 C s Vector 331 Occ=0.000000D+00 E= 4.111219D+00 MO Center= -8.1D-02, 4.0D-01, -3.6D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.084277 4 C s 118 -2.949129 5 C s 334 -2.569994 13 C s 145 2.031268 6 C s 149 1.626384 6 C s 335 -1.558499 13 C px 253 1.480096 10 N s 93 1.424767 4 C py 172 1.384795 7 C s 95 -1.338400 4 C s Vector 332 Occ=0.000000D+00 E= 4.146443D+00 MO Center= 2.5D-02, -1.3D-01, -8.3D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.315020 6 C s 172 -3.166054 7 C s 91 2.863712 4 C s 334 -2.627143 13 C s 335 -2.495020 13 C px 226 2.403362 9 C s 41 -2.100417 2 N s 93 1.964063 4 C py 37 1.663880 2 N s 337 -1.581540 13 C pz Vector 333 Occ=0.000000D+00 E= 4.176655D+00 MO Center= 1.1D+00, 4.9D-01, 2.8D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 6.618888 7 C s 226 -5.882125 9 C s 91 -2.322050 4 C s 380 2.324907 15 H s 41 2.082044 2 N s 334 1.711532 13 C s 199 -1.670577 8 O s 253 1.654142 10 N s 119 -1.626711 5 C px 335 1.458797 13 C px Vector 334 Occ=0.000000D+00 E= 4.225777D+00 MO Center= -5.4D-02, -3.2D-01, -2.7D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.207914 9 C s 334 -3.012318 13 C s 172 -2.630066 7 C s 91 2.315992 4 C s 118 -2.085014 5 C s 162 -2.059201 6 C d 2 131 -1.787553 5 C d -2 149 -1.778631 6 C s 145 1.698303 6 C s 390 1.676710 16 H s Vector 335 Occ=0.000000D+00 E= 4.240174D+00 MO Center= 6.0D-01, 1.1D-01, 2.0D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 10.174739 6 C s 118 -8.013025 5 C s 172 -6.217536 7 C s 226 5.070775 9 C s 334 -4.760640 13 C s 91 4.395792 4 C s 146 -3.422344 6 C px 174 3.251902 7 C py 120 -3.029202 5 C py 228 -2.946268 9 C py Vector 336 Occ=0.000000D+00 E= 4.266163D+00 MO Center= 6.3D-01, 2.9D-01, 3.0D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.623015 4 C s 149 -3.352541 6 C s 145 2.592090 6 C s 336 2.410548 13 C py 390 -1.982815 16 H s 162 1.851356 6 C d 2 93 1.746529 4 C py 92 -1.520759 4 C px 257 -1.449894 10 N s 185 -1.388417 7 C d -2 Vector 337 Occ=0.000000D+00 E= 4.285153D+00 MO Center= -7.7D-01, 8.6D-01, -1.2D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -6.221192 6 C s 95 6.077452 4 C s 118 -3.304009 5 C s 91 2.970733 4 C s 226 2.626547 9 C s 421 -2.437908 19 H s 334 -2.280167 13 C s 177 2.198491 7 C px 178 -1.726023 7 C py 173 1.591329 7 C px Vector 338 Occ=0.000000D+00 E= 4.305339D+00 MO Center= 1.2D+00, -3.9D-01, 1.9D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 5.002779 7 C s 118 4.331805 5 C s 95 -3.380929 4 C s 119 -3.176167 5 C px 149 3.115383 6 C s 91 -2.833024 4 C s 92 -2.750888 4 C px 226 -2.635118 9 C s 145 -2.362933 6 C s 147 -2.015213 6 C py Vector 339 Occ=0.000000D+00 E= 4.332977D+00 MO Center= 9.0D-01, -1.2D-01, 6.6D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 7.218549 4 C s 173 -4.530023 7 C px 226 -4.407711 9 C s 147 4.212535 6 C py 145 4.119541 6 C s 119 3.401349 5 C px 118 -3.151388 5 C s 174 2.679371 7 C py 336 2.323965 13 C py 172 -1.972447 7 C s Vector 340 Occ=0.000000D+00 E= 4.365656D+00 MO Center= -6.2D-01, -1.0D-01, 7.7D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 7.200334 13 C py 91 5.528391 4 C s 93 4.560876 4 C py 95 -4.229501 4 C s 149 3.528985 6 C s 227 3.485959 9 C px 335 -3.112857 13 C px 92 -2.342350 4 C px 41 2.254564 2 N s 120 -2.153014 5 C py Vector 341 Occ=0.000000D+00 E= 4.414811D+00 MO Center= 1.3D+00, 2.5D-01, 4.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 173 -5.703550 7 C px 118 5.631607 5 C s 147 5.057766 6 C py 226 -4.864369 9 C s 227 -4.586164 9 C px 145 -4.059339 6 C s 172 3.768880 7 C s 119 3.414816 5 C px 120 3.114300 5 C py 93 -2.881131 4 C py Vector 342 Occ=0.000000D+00 E= 4.487061D+00 MO Center= 1.0D-01, -3.1D-01, 1.1D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 92 2.935180 4 C px 336 -2.337369 13 C py 119 2.296038 5 C px 173 -2.012856 7 C px 177 -1.863248 7 C px 258 -1.750833 10 N px 185 1.628624 7 C d -2 239 1.562000 9 C d -2 311 1.558815 12 O s 93 -1.509737 4 C py Vector 343 Occ=0.000000D+00 E= 4.516886D+00 MO Center= -1.0D-01, -1.6D-02, 1.6D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.673862 13 C s 145 -2.911469 6 C s 119 2.625852 5 C px 95 -2.239782 4 C s 284 2.219205 11 O s 149 2.172768 6 C s 185 -2.074904 7 C d -2 14 -1.941158 1 O s 93 -1.903238 4 C py 42 1.747408 2 N px Vector 344 Occ=0.000000D+00 E= 4.559814D+00 MO Center= -3.4D-02, -3.0D-01, -9.7D-03, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.435480 6 C s 95 1.913655 4 C s 149 -1.913632 6 C s 390 -1.908968 16 H s 231 1.814659 9 C px 336 1.810288 13 C py 14 1.479942 1 O s 42 -1.477500 2 N px 334 -1.399729 13 C s 150 1.354465 6 C px Vector 345 Occ=0.000000D+00 E= 4.629441D+00 MO Center= 7.6D-01, -8.4D-01, 2.0D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 6.844201 5 C s 95 5.075462 4 C s 149 -5.043613 6 C s 91 -4.351792 4 C s 145 -4.338540 6 C s 380 -3.744224 15 H s 131 -2.471814 5 C d -2 174 -2.309275 7 C py 178 -2.106170 7 C py 135 -1.886030 5 C d 2 Vector 346 Occ=0.000000D+00 E= 4.756289D+00 MO Center= -5.8D-01, 1.7D-01, 6.8D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 4.856963 9 C s 253 -3.978539 10 N s 91 -3.650745 4 C s 37 2.888283 2 N s 95 2.507211 4 C s 149 -2.144622 6 C s 172 -1.614402 7 C s 255 1.306864 10 N py 224 1.287979 9 C py 89 1.251411 4 C py Vector 347 Occ=0.000000D+00 E= 4.763783D+00 MO Center= 3.3D-01, -3.8D-01, 1.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 4.793647 9 C s 91 3.917630 4 C s 149 2.977193 6 C s 95 -2.961431 4 C s 145 -2.938685 6 C s 253 -2.809139 10 N s 334 -2.806479 13 C s 37 -2.758792 2 N s 150 -2.356438 6 C px 390 2.280473 16 H s Vector 348 Occ=0.000000D+00 E= 4.886624D+00 MO Center= -5.7D-01, 6.9D-01, 2.6D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.862849 9 C s 334 -1.709012 13 C s 91 1.378065 4 C s 253 -1.246015 10 N s 118 -0.976491 5 C s 257 -0.974102 10 N s 145 0.882395 6 C s 173 0.875630 7 C px 337 -0.877525 13 C pz 149 0.845374 6 C s Vector 349 Occ=0.000000D+00 E= 4.894275D+00 MO Center= -6.5D-01, -1.4D+00, -4.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.705529 4 C s 149 -1.617122 6 C s 226 -0.865324 9 C s 172 0.846863 7 C s 48 0.829092 2 N d 1 53 -0.799440 2 N d 1 37 -0.776523 2 N s 91 0.699418 4 C s 178 -0.604259 7 C py 231 0.562275 9 C px Vector 350 Occ=0.000000D+00 E= 4.919898D+00 MO Center= -8.3D-02, -6.7D-01, -3.8D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.846759 13 C s 145 -3.326203 6 C s 174 -1.821942 7 C py 91 -1.690354 4 C s 228 1.517517 9 C py 227 1.205897 9 C px 226 -1.064251 9 C s 337 1.042328 13 C pz 149 -0.967090 6 C s 150 -0.933980 6 C px Vector 351 Occ=0.000000D+00 E= 4.923618D+00 MO Center= -6.5D-01, 1.9D-01, 9.2D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.063260 4 C s 149 -2.045677 6 C s 226 1.910625 9 C s 172 -1.876540 7 C s 334 1.279237 13 C s 227 0.947573 9 C px 91 -0.933643 4 C s 37 0.788607 2 N s 253 -0.790249 10 N s 92 0.784246 4 C px Vector 352 Occ=0.000000D+00 E= 4.935767D+00 MO Center= 4.7D-01, -2.7D-01, 1.7D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 145 3.214756 6 C s 172 -2.201369 7 C s 226 1.938543 9 C s 124 -1.388786 5 C py 334 -1.370970 13 C s 174 1.335279 7 C py 91 1.316361 4 C s 149 1.308956 6 C s 150 1.260792 6 C px 232 -1.222722 9 C py Vector 353 Occ=0.000000D+00 E= 5.055291D+00 MO Center= 3.6D-01, 1.7D+00, 9.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.870685 4 C s 149 -1.645021 6 C s 311 -1.486175 12 O s 340 1.145284 13 C py 259 1.041927 10 N py 334 0.848335 13 C s 177 0.808392 7 C px 284 0.799534 11 O s 198 0.756996 8 O pz 118 -0.680522 5 C s Vector 354 Occ=0.000000D+00 E= 5.071314D+00 MO Center= -2.1D-01, -1.4D+00, -3.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.215178 4 C s 226 1.832048 9 C s 149 -1.822859 6 C s 118 -1.671573 5 C s 336 -1.572795 13 C py 14 -1.276206 1 O s 124 1.170877 5 C py 145 1.070869 6 C s 334 1.030373 13 C s 89 -1.013210 4 C py Vector 355 Occ=0.000000D+00 E= 5.074363D+00 MO Center= -8.6D-02, -2.2D+00, -4.3D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.362639 6 C s 95 2.166802 4 C s 14 1.334651 1 O s 118 1.153298 5 C s 9 1.056808 1 O pz 231 1.010700 9 C px 340 0.996142 13 C py 41 -0.986026 2 N s 311 -0.972408 12 O s 332 0.880931 13 C py Vector 356 Occ=0.000000D+00 E= 5.081060D+00 MO Center= -1.8D-01, 9.1D-01, 6.1D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.157086 6 C s 95 3.120365 4 C s 178 -1.136352 7 C py 233 1.141041 9 C pz 232 0.818810 9 C py 306 -0.814360 12 O pz 177 0.772982 7 C px 231 0.774024 9 C px 334 -0.765248 13 C s 9 -0.744345 1 O pz Vector 357 Occ=0.000000D+00 E= 5.088465D+00 MO Center= -3.2D-02, 1.6D-01, 1.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.429327 3 O s 149 -1.389762 6 C s 42 1.363078 2 N px 95 1.354436 4 C s 232 1.082219 9 C py 233 1.047181 9 C pz 179 -1.015337 7 C pz 226 0.958407 9 C s 92 0.919551 4 C px 14 -0.905079 1 O s Vector 358 Occ=0.000000D+00 E= 5.094471D+00 MO Center= -8.3D-01, -1.4D+00, -4.0D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.631564 4 C s 226 -1.637672 9 C s 336 1.416281 13 C py 149 -1.388666 6 C s 91 1.229372 4 C s 92 -1.112750 4 C px 63 1.071849 3 O pz 37 -0.907642 2 N s 59 -0.869579 3 O pz 14 -0.834420 1 O s Vector 359 Occ=0.000000D+00 E= 5.101585D+00 MO Center= -7.6D-01, 2.7D-01, 3.2D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 5.066107 4 C s 149 -4.977095 6 C s 178 -1.925316 7 C py 68 1.799554 3 O s 177 1.710417 7 C px 232 1.617603 9 C py 41 -1.553038 2 N s 91 1.420676 4 C s 118 -1.386092 5 C s 231 1.219991 9 C px Vector 360 Occ=0.000000D+00 E= 5.116745D+00 MO Center= -1.2D+00, 6.7D-01, 2.3D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 2.733187 3 O s 42 2.150279 2 N px 14 -1.771992 1 O s 149 -1.441952 6 C s 41 -1.284770 2 N s 95 1.261600 4 C s 336 1.254744 13 C py 43 -1.205080 2 N py 123 1.206874 5 C px 91 1.173040 4 C s Vector 361 Occ=0.000000D+00 E= 5.123987D+00 MO Center= -3.6D-02, 1.8D+00, 8.3D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 311 3.006317 12 O s 149 -2.438034 6 C s 95 2.272505 4 C s 259 -1.916752 10 N py 226 -1.807986 9 C s 260 -1.793448 10 N pz 253 1.681098 10 N s 284 -1.645692 11 O s 233 1.277669 9 C pz 91 1.226041 4 C s Vector 362 Occ=0.000000D+00 E= 5.148692D+00 MO Center= 4.8D-01, -2.0D+00, -3.0D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 5.080602 6 C s 95 -4.513445 4 C s 14 3.171464 1 O s 43 2.844472 2 N py 123 -1.890115 5 C px 97 -1.821501 4 C py 145 1.749362 6 C s 177 -1.728141 7 C px 232 -1.560254 9 C py 93 1.527260 4 C py Vector 363 Occ=0.000000D+00 E= 5.174443D+00 MO Center= -6.3D-01, -7.6D-01, -3.1D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -3.149633 6 C s 95 3.063561 4 C s 41 2.627804 2 N s 68 -2.173972 3 O s 340 1.793663 13 C py 284 1.567578 11 O s 42 -1.556530 2 N px 104 1.406428 4 C d -2 177 1.406096 7 C px 37 -1.347188 2 N s Vector 364 Occ=0.000000D+00 E= 5.194696D+00 MO Center= -4.6D-01, 8.1D-01, 2.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 284 3.289846 11 O s 257 -2.644988 10 N s 258 2.339530 10 N px 340 1.804116 13 C py 118 1.509219 5 C s 336 -1.252290 13 C py 162 -1.197379 6 C d 2 93 -1.150464 4 C py 185 1.072538 7 C d -2 145 -1.034491 6 C s Vector 365 Occ=0.000000D+00 E= 5.202525D+00 MO Center= -3.2D-01, 2.0D-01, 6.4D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.599693 4 C s 149 -3.823045 6 C s 284 3.342572 11 O s 257 -3.103429 10 N s 340 2.793231 13 C py 226 2.492109 9 C s 91 2.447007 4 C s 258 2.274113 10 N px 172 -2.243874 7 C s 118 -2.157331 5 C s Vector 366 Occ=0.000000D+00 E= 5.251970D+00 MO Center= 1.8D-01, -3.2D-01, 3.8D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 143 2.011302 6 C py 257 1.939739 10 N s 115 1.835075 5 C px 41 -1.733531 2 N s 169 -1.628405 7 C px 88 1.598701 4 C px 223 -1.589047 9 C px 149 -1.444615 6 C s 95 1.337551 4 C s 173 -1.225230 7 C px Vector 367 Occ=0.000000D+00 E= 5.262782D+00 MO Center= -8.4D-01, 2.1D-01, -1.4D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -2.667360 3 O s 41 2.520918 2 N s 336 -2.118977 13 C py 340 2.109805 13 C py 42 -2.035638 2 N px 91 -1.448625 4 C s 339 1.446571 13 C px 358 -1.240011 14 O px 93 -1.179746 4 C py 412 1.182800 18 H s Vector 368 Occ=0.000000D+00 E= 5.504852D+00 MO Center= -6.1D-01, 5.5D-01, 1.9D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.090666 13 C s 95 2.834831 4 C s 41 -2.351154 2 N s 149 -2.331513 6 C s 257 -2.330056 10 N s 228 1.990126 9 C py 93 -1.739901 4 C py 232 1.670964 9 C py 255 1.584923 10 N py 50 -1.371421 2 N d -2 Vector 369 Occ=0.000000D+00 E= 5.528489D+00 MO Center= -8.0D-01, 5.8D-01, -1.8D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 3.430101 10 N s 149 -1.851971 6 C s 172 -1.856679 7 C s 311 -1.834114 12 O s 231 1.707444 9 C px 173 1.512602 7 C px 227 1.518186 9 C px 95 1.444062 4 C s 334 -1.422357 13 C s 228 -1.355857 9 C py Vector 370 Occ=0.000000D+00 E= 5.543735D+00 MO Center= -5.6D-01, -4.8D-01, -1.3D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 2.124792 4 C py 41 2.079620 2 N s 39 1.884417 2 N py 172 1.650222 7 C s 95 1.582026 4 C s 149 -1.586861 6 C s 50 1.488550 2 N d -2 255 1.462535 10 N py 97 1.453972 4 C py 104 -1.344113 4 C d -2 Vector 371 Occ=0.000000D+00 E= 5.578434D+00 MO Center= -8.6D-01, 1.4D-01, -1.1D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.674646 9 C s 118 -1.887588 5 C s 334 -1.693088 13 C s 257 -1.659284 10 N s 91 1.587205 4 C s 41 1.522005 2 N s 361 -1.479914 14 O s 341 1.419358 13 C pz 365 1.396744 14 O s 360 -1.364766 14 O pz Vector 372 Occ=0.000000D+00 E= 5.605497D+00 MO Center= -5.3D-01, -9.2D-01, -2.2D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 3.154034 13 C s 54 2.187274 2 N d 2 108 1.886819 4 C d 2 14 -1.836897 1 O s 311 -1.684941 12 O s 104 1.508569 4 C d -2 257 1.515191 10 N s 226 1.418298 9 C s 68 1.353782 3 O s 335 1.276672 13 C px Vector 373 Occ=0.000000D+00 E= 5.712973D+00 MO Center= 1.7D+00, 1.5D+00, 1.0D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 4.150495 4 C s 149 -3.827032 6 C s 199 -3.789324 8 O s 257 -3.199110 10 N s 232 2.674567 9 C py 178 -2.033039 7 C py 172 1.920385 7 C s 334 -1.926895 13 C s 91 1.764045 4 C s 174 1.664808 7 C py Vector 374 Occ=0.000000D+00 E= 6.048136D+00 MO Center= -8.4D-01, -4.5D-02, -1.1D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 4.057892 4 C s 95 -3.092054 4 C s 149 2.737827 6 C s 336 2.434880 13 C py 37 -1.937390 2 N s 420 -1.600498 19 H s 257 1.481111 10 N s 253 -1.388781 10 N s 334 -1.386378 13 C s 340 -1.370390 13 C py Vector 375 Occ=0.000000D+00 E= 6.068584D+00 MO Center= -7.5D-01, 1.0D+00, -1.8D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 3.273232 9 C s 334 -2.547182 13 C s 336 -2.476040 13 C py 253 -2.461955 10 N s 41 2.421387 2 N s 95 -2.366410 4 C s 257 2.142210 10 N s 149 2.026920 6 C s 280 2.031220 11 O s 227 -1.863401 9 C px Vector 376 Occ=0.000000D+00 E= 6.099440D+00 MO Center= -8.5D-01, -8.6D-01, -3.4D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 3.000605 4 C s 37 2.870206 2 N s 149 -2.866873 6 C s 41 -2.473628 2 N s 91 -2.284633 4 C s 253 -2.210790 10 N s 64 -1.905947 3 O s 226 1.914908 9 C s 10 -1.811262 1 O s 257 1.671128 10 N s Vector 377 Occ=0.000000D+00 E= 6.230773D+00 MO Center= 2.0D+00, 1.6D+00, 1.1D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 -2.651991 6 C s 95 2.436470 4 C s 196 -1.989570 8 O px 185 -1.829278 7 C d -2 162 1.617815 6 C d 2 390 -1.524370 16 H s 227 -1.306728 9 C px 177 1.262113 7 C px 172 1.249488 7 C s 170 -1.147012 7 C py Vector 378 Occ=0.000000D+00 E= 6.356240D+00 MO Center= -7.5D-01, 1.8D+00, 6.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 307 3.186009 12 O s 280 -2.596709 11 O s 311 -2.449102 12 O s 227 2.044205 9 C px 284 1.826047 11 O s 334 1.632300 13 C s 172 -1.611301 7 C s 254 -1.555817 10 N px 258 1.481548 10 N px 250 -1.468242 10 N px Vector 379 Occ=0.000000D+00 E= 6.370339D+00 MO Center= -9.4D-01, -2.1D+00, -6.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -3.096623 3 O s 334 3.068890 13 C s 10 2.901067 1 O s 118 -2.198762 5 C s 38 -2.042734 2 N px 92 2.031335 4 C px 14 -1.939808 1 O s 68 1.914376 3 O s 34 -1.824194 2 N px 93 -1.554805 4 C py Vector 380 Occ=0.000000D+00 E= 6.781982D+00 MO Center= -4.0D-01, -3.4D+00, -7.9D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.859734 1 O d 1 20 -0.433482 1 O d 0 26 -0.422015 1 O d 1 41 -0.403052 2 N s 73 0.375035 3 O d -1 19 -0.316406 1 O d -1 91 0.285841 4 C s 337 0.264209 13 C pz 149 -0.252892 6 C s 365 0.232195 14 O s Vector 381 Occ=0.000000D+00 E= 6.793400D+00 MO Center= -2.7D-01, 2.9D+00, 1.4D+00, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 0.854864 13 C s 318 -0.706322 12 O d 1 257 -0.659493 10 N s 319 -0.606971 12 O d 2 149 0.564748 6 C s 228 0.538625 9 C py 254 -0.428198 10 N px 95 -0.423133 4 C s 316 -0.405656 12 O d -1 315 -0.348392 12 O d -2 Vector 382 Occ=0.000000D+00 E= 6.811305D+00 MO Center= -1.6D+00, -2.5D+00, -9.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 1.564220 6 C s 95 -1.235251 4 C s 73 -0.992267 3 O d -1 92 0.685835 4 C px 231 -0.674682 9 C px 336 -0.677695 13 C py 226 0.622748 9 C s 257 -0.581842 10 N s 178 0.578056 7 C py 118 -0.559883 5 C s Vector 383 Occ=0.000000D+00 E= 6.847388D+00 MO Center= -1.5D+00, 2.1D+00, 1.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 149 0.816572 6 C s 340 -0.813185 13 C py 95 -0.736106 4 C s 290 0.633044 11 O d 0 336 -0.618419 13 C py 289 0.525867 11 O d -1 365 -0.519722 14 O s 421 0.496672 19 H s 118 -0.479248 5 C s 97 0.475867 4 C py Vector 384 Occ=0.000000D+00 E= 6.872470D+00 MO Center= -1.0D+00, -2.0D+00, -6.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 -1.317631 13 C s 41 1.280234 2 N s 93 0.989674 4 C py 118 0.922168 5 C s 257 0.713435 10 N s 336 0.703508 13 C py 226 -0.653084 9 C s 380 -0.644458 15 H s 74 0.576226 3 O d 0 232 -0.566769 9 C py Vector 385 Occ=0.000000D+00 E= 6.879335D+00 MO Center= -1.3D-01, 2.0D+00, 1.1D+00, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 1.840798 7 C s 257 1.306449 10 N s 227 -1.141894 9 C px 280 1.069465 11 O s 254 0.937548 10 N px 229 -0.930713 9 C pz 336 -0.919669 13 C py 228 -0.857196 9 C py 226 -0.847981 9 C s 334 -0.761562 13 C s Vector 386 Occ=0.000000D+00 E= 6.905057D+00 MO Center= -9.1D-01, -2.4D+00, -7.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 2.455745 5 C s 227 -1.595879 9 C px 172 1.546443 7 C s 145 -1.479376 6 C s 10 -1.335099 1 O s 334 -1.304272 13 C s 38 1.294257 2 N px 64 1.269369 3 O s 91 -1.228555 4 C s 336 -1.152394 13 C py Vector 387 Occ=0.000000D+00 E= 6.920343D+00 MO Center= 2.0D+00, 1.8D+00, 1.2D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 210 0.836010 8 O d 1 208 0.594229 8 O d -1 215 -0.522125 8 O d 1 211 0.432462 8 O d 2 311 0.404590 12 O s 213 -0.365299 8 O d -1 172 0.337552 7 C s 118 0.335622 5 C s 226 -0.299623 9 C s 91 -0.276877 4 C s Vector 388 Occ=0.000000D+00 E= 6.938778D+00 MO Center= -1.5D+00, 1.9D+00, 2.3D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 336 2.994747 13 C py 226 -2.044137 9 C s 93 1.921985 4 C py 172 1.368625 7 C s 92 -1.292169 4 C px 91 1.273209 4 C s 118 1.163190 5 C s 307 -1.165843 12 O s 335 -1.016952 13 C px 284 -0.938635 11 O s Vector 389 Occ=0.000000D+00 E= 6.969139D+00 MO Center= -8.8D-01, -9.2D-01, -2.6D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 0.736107 9 C s 336 -0.641702 13 C py 19 0.617886 1 O d -1 337 -0.539198 13 C pz 75 0.525268 3 O d 1 91 -0.475495 4 C s 24 -0.434162 1 O d -1 93 -0.431647 4 C py 361 -0.401367 14 O s 80 -0.376100 3 O d 1 Vector 390 Occ=0.000000D+00 E= 6.971427D+00 MO Center= -8.2D-01, 4.5D-01, 1.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.814426 4 C s 149 -0.814437 6 C s 172 -0.652361 7 C s 226 0.568807 9 C s 227 0.471566 9 C px 75 -0.454478 3 O d 1 19 -0.441474 1 O d -1 291 0.429386 11 O d 1 292 0.369415 11 O d 2 317 -0.366061 12 O d 0 Vector 391 Occ=0.000000D+00 E= 6.985309D+00 MO Center= 1.6D+00, 1.7D+00, 1.1D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.197957 4 C s 149 -1.196919 6 C s 118 -0.847997 5 C s 209 0.706370 8 O d 0 172 -0.702522 7 C s 208 0.580385 8 O d -1 334 0.571804 13 C s 232 0.541879 9 C py 214 -0.475900 8 O d 0 335 0.460266 13 C px Vector 392 Occ=0.000000D+00 E= 7.005476D+00 MO Center= -8.2D-01, 4.5D-01, 1.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 -1.014627 9 C s 172 0.950328 7 C s 317 0.591064 12 O d 0 227 -0.586346 9 C px 173 -0.501865 7 C px 75 -0.443342 3 O d 1 336 0.444943 13 C py 334 -0.432015 13 C s 290 -0.429529 11 O d 0 322 -0.413423 12 O d 0 Vector 393 Occ=0.000000D+00 E= 7.010699D+00 MO Center= -1.0D+00, -9.8D-01, -5.4D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.201951 5 C s 92 -1.048126 4 C px 95 -0.928033 4 C s 149 0.838029 6 C s 334 -0.788451 13 C s 119 -0.750189 5 C px 93 0.676986 4 C py 227 0.646629 9 C px 232 -0.647680 9 C py 75 -0.607742 3 O d 1 Vector 394 Occ=0.000000D+00 E= 7.027818D+00 MO Center= -9.9D-01, 7.6D-01, -8.5D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 2.423655 13 C s 92 1.781538 4 C px 172 -1.590377 7 C s 118 -1.580036 5 C s 149 -1.418037 6 C s 227 1.377575 9 C px 95 1.336804 4 C s 337 0.947779 13 C pz 119 0.895847 5 C px 93 -0.854614 4 C py Vector 395 Occ=0.000000D+00 E= 7.087197D+00 MO Center= -1.0D+00, 2.4D-01, -2.6D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 227 0.812018 9 C px 39 -0.576806 2 N py 38 0.570329 2 N px 254 -0.568738 10 N px 256 -0.565223 10 N pz 255 -0.512811 10 N py 72 -0.506368 3 O d -2 307 0.504100 12 O s 92 -0.479440 4 C px 10 -0.435259 1 O s Vector 396 Occ=0.000000D+00 E= 7.106847D+00 MO Center= -1.0D+00, -3.2D-01, -2.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 118 1.121224 5 C s 172 0.932055 7 C s 145 -0.920934 6 C s 91 -0.758343 4 C s 68 -0.714121 3 O s 284 -0.607870 11 O s 72 0.594686 3 O d -2 38 -0.572255 2 N px 226 -0.573446 9 C s 95 -0.565716 4 C s Vector 397 Occ=0.000000D+00 E= 7.144126D+00 MO Center= -5.4D-01, -5.9D-01, -1.2D+00, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 2.080517 7 C s 226 -2.035431 9 C s 336 1.983933 13 C py 257 1.160219 10 N s 118 1.130150 5 C s 93 1.116084 4 C py 228 1.083050 9 C py 92 -1.021881 4 C px 38 0.940367 2 N px 335 0.931916 13 C px Vector 398 Occ=0.000000D+00 E= 7.179224D+00 MO Center= 5.1D-01, 1.6D+00, 4.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.703870 7 C s 199 -2.191811 8 O s 145 -2.090562 6 C s 149 1.818690 6 C s 95 -1.266768 4 C s 201 1.156353 8 O py 203 -1.028791 8 O s 178 1.023253 7 C py 228 0.994093 9 C py 257 -0.980961 10 N s Vector 399 Occ=0.000000D+00 E= 7.195949D+00 MO Center= 5.6D-01, 1.4D+00, 2.6D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.894571 7 C s 199 -2.706360 8 O s 226 -2.265151 9 C s 145 -1.863003 6 C s 203 -1.578223 8 O s 365 1.430636 14 O s 201 1.412746 8 O py 361 1.260086 14 O s 118 1.193554 5 C s 257 1.194547 10 N s Vector 400 Occ=0.000000D+00 E= 7.227297D+00 MO Center= -8.2D-01, -6.1D-01, -6.6D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 91 2.863054 4 C s 41 -2.132284 2 N s 95 2.079933 4 C s 149 -1.974118 6 C s 172 -1.820751 7 C s 253 -1.704303 10 N s 37 -1.684576 2 N s 39 -1.529084 2 N py 199 1.526854 8 O s 336 1.241463 13 C py Vector 401 Occ=0.000000D+00 E= 7.242216D+00 MO Center= -9.7D-01, 2.7D-01, -1.0D+00, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 226 2.314268 9 C s 91 -2.021145 4 C s 361 1.907116 14 O s 334 -1.815718 13 C s 336 -1.789809 13 C py 257 -1.722672 10 N s 365 1.638321 14 O s 149 -1.216317 6 C s 253 -1.150136 10 N s 232 1.056640 9 C py Vector 402 Occ=0.000000D+00 E= 7.264046D+00 MO Center= -1.1D+00, 5.4D-01, -9.9D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 -2.580650 10 N s 226 2.460580 9 C s 257 -2.413930 10 N s 91 -2.216104 4 C s 284 2.197527 11 O s 336 -2.027686 13 C py 41 1.902256 2 N s 227 -1.576582 9 C px 68 -1.537616 3 O s 149 1.509732 6 C s Vector 403 Occ=0.000000D+00 E= 7.301416D+00 MO Center= 2.0D-01, 2.4D+00, 1.2D+00, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 3.420510 10 N s 311 -3.391130 12 O s 307 -2.389787 12 O s 255 1.483870 10 N py 258 1.489783 10 N px 284 1.438665 11 O s 260 1.278219 10 N pz 309 1.255746 12 O py 334 -1.179308 13 C s 310 1.160291 12 O pz Vector 404 Occ=0.000000D+00 E= 7.311663D+00 MO Center= -7.9D-01, -2.8D+00, -7.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 5.466081 2 N s 10 -2.277673 1 O s 14 -1.999497 1 O s 149 1.956622 6 C s 95 -1.839670 4 C s 91 -1.762558 4 C s 64 -1.644430 3 O s 12 -1.464575 1 O py 65 -1.164541 3 O px 119 -1.117012 5 C px Vector 405 Occ=0.000000D+00 E= 7.335048D+00 MO Center= -1.4D+00, -6.1D-01, -5.1D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.086882 1 O s 68 -3.057699 3 O s 38 -2.331518 2 N px 92 2.341244 4 C px 42 -2.165224 2 N px 284 2.069074 11 O s 253 -1.940362 10 N s 64 -1.882521 3 O s 39 1.765339 2 N py 280 1.746654 11 O s Vector 406 Occ=0.000000D+00 E= 7.352608D+00 MO Center= -1.1D+00, 3.4D-01, -1.6D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 172 3.309781 7 C s 68 3.078448 3 O s 334 -2.918045 13 C s 14 -2.805809 1 O s 284 2.716962 11 O s 118 2.697971 5 C s 311 -2.698901 12 O s 254 2.416668 10 N px 92 -2.393514 4 C px 38 2.355733 2 N px Vector 407 Occ=0.000000D+00 E= 7.379030D+00 MO Center= 1.4D+00, 1.8D+00, 1.1D+00, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 253 3.207568 10 N s 95 1.957724 4 C s 149 -1.774080 6 C s 14 1.575634 1 O s 189 -1.520984 7 C d 2 200 1.130600 8 O px 174 1.110892 7 C py 228 -1.087739 9 C py 93 -1.047845 4 C py 340 1.048388 13 C py Vector 408 Occ=0.000000D+00 E= 7.530824D+00 MO Center= 2.0D+00, 1.8D+00, 1.2D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 2.509647 4 C s 149 -2.388155 6 C s 145 2.372572 6 C s 200 2.335570 8 O px 174 2.323937 7 C py 400 -2.270551 17 H s 334 -1.896673 13 C s 203 -1.650019 8 O s 177 1.513859 7 C px 253 1.414342 10 N s Vector 409 Occ=0.000000D+00 E= 7.566537D+00 MO Center= -7.6D-01, 4.4D-01, -1.7D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 365 2.213858 14 O s 420 2.120871 19 H s 334 -1.627054 13 C s 363 -1.556118 14 O py 340 -1.271201 13 C py 232 1.198063 9 C py 362 1.066783 14 O px 364 0.973020 14 O pz 231 0.962790 9 C px 376 0.926166 14 O d 0 Vector 410 Occ=0.000000D+00 E= 2.384661D+01 MO Center= 9.9D-01, -4.3D-01, 1.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.874628 4 C s 149 -1.541280 6 C s 334 -1.082465 13 C s 110 1.073362 5 C s 137 1.064783 6 C s 109 -0.982880 5 C s 136 -0.976313 6 C s 83 0.970966 4 C s 82 -0.888826 4 C s 164 0.885559 7 C s Vector 411 Occ=0.000000D+00 E= 2.407294D+01 MO Center= -1.5D-01, -1.6D-01, -1.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 334 1.904496 13 C s 326 1.669539 13 C s 325 -1.514229 13 C s 95 1.025449 4 C s 149 -1.016129 6 C s 83 -0.987447 4 C s 93 -0.957476 4 C py 82 0.896650 4 C s 218 -0.892006 9 C s 217 0.809795 9 C s Vector 412 Occ=0.000000D+00 E= 2.415394D+01 MO Center= 7.2D-01, 9.9D-02, 2.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 164 1.373834 7 C s 163 -1.239155 7 C s 218 1.186814 9 C s 83 -1.129045 4 C s 217 -1.072359 9 C s 82 1.020827 4 C s 95 0.759184 4 C s 168 -0.741793 7 C s 257 -0.741905 10 N s 222 -0.690792 9 C s Vector 413 Occ=0.000000D+00 E= 2.417229D+01 MO Center= 1.0D+00, 3.7D-01, 4.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 164 1.445501 7 C s 163 -1.304837 7 C s 218 -1.194901 9 C s 217 1.080974 9 C s 137 -0.965469 6 C s 136 0.875008 6 C s 83 0.793568 4 C s 82 -0.717503 4 C s 227 -0.641976 9 C px 168 -0.632674 7 C s Vector 414 Occ=0.000000D+00 E= 2.420906D+01 MO Center= 1.4D+00, -1.1D+00, 5.9D-02, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 1.722166 5 C s 109 -1.556857 5 C s 137 -1.215812 6 C s 136 1.100265 6 C s 149 0.835077 6 C s 114 -0.757836 5 C s 83 -0.717482 4 C s 95 -0.704383 4 C s 82 0.649122 4 C s 120 0.623073 5 C py Vector 415 Occ=0.000000D+00 E= 2.440112D+01 MO Center= 3.6D-01, -2.2D-01, -2.4D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 326 1.404625 13 C s 325 -1.256422 13 C s 149 1.194223 6 C s 95 -1.139589 4 C s 137 -0.985392 6 C s 118 -0.910931 5 C s 136 0.882910 6 C s 218 0.874105 9 C s 83 0.857832 4 C s 330 -0.802094 13 C s Vector 416 Occ=0.000000D+00 E= 3.569118D+01 MO Center= -6.6D-01, 3.6D-01, 1.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 245 -1.805133 10 N s 244 1.685905 10 N s 29 -1.430767 2 N s 28 1.336421 2 N s 149 0.903587 6 C s 95 -0.804101 4 C s 257 -0.799827 10 N s 227 -0.652431 9 C px 226 0.540857 9 C s 228 0.524907 9 C py Vector 417 Occ=0.000000D+00 E= 3.571031D+01 MO Center= -6.8D-01, -7.0D-01, -1.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 -1.806102 2 N s 28 1.686046 2 N s 245 1.431946 10 N s 244 -1.336604 10 N s 41 -0.909739 2 N s 118 0.738404 5 C s 93 -0.729883 4 C py 257 0.709113 10 N s 228 -0.635791 9 C py 227 0.566357 9 C px Vector 418 Occ=0.000000D+00 E= 5.009407D+01 MO Center= -1.1D+00, 3.5D-01, -4.7D-03, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 257 1.632936 10 N s 41 1.348933 2 N s 272 1.328084 11 O s 271 -1.272040 11 O s 299 1.146894 12 O s 56 1.117167 3 O s 298 -1.098493 12 O s 55 -1.070034 3 O s 2 0.947662 1 O s 1 -0.907776 1 O s Vector 419 Occ=0.000000D+00 E= 5.010831D+01 MO Center= -9.2D-01, -7.4D-01, -1.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 1.541489 2 N s 257 -1.356139 10 N s 2 1.326645 1 O s 1 -1.270368 1 O s 56 1.238317 3 O s 55 -1.185664 3 O s 299 -1.095930 12 O s 298 1.049317 12 O s 272 -0.990837 11 O s 271 0.948704 11 O s Vector 420 Occ=0.000000D+00 E= 5.014793D+01 MO Center= 1.6D+00, 1.8D+00, 9.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 -2.123863 8 O s 190 2.030039 8 O s 199 -0.969727 8 O s 173 0.732726 7 C px 118 -0.703358 5 C s 174 0.702560 7 C py 145 0.683191 6 C s 272 -0.601819 11 O s 353 0.586408 14 O s 271 0.575676 11 O s Vector 421 Occ=0.000000D+00 E= 5.019175D+01 MO Center= -7.2D-01, 5.2D-01, -1.5D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 353 -2.204410 14 O s 352 2.107132 14 O s 361 -0.937183 14 O s 272 -0.553200 11 O s 271 0.528615 11 O s 191 -0.515660 8 O s 190 0.492365 8 O s 334 0.452324 13 C s 337 -0.425538 13 C pz 145 0.408447 6 C s Vector 422 Occ=0.000000D+00 E= 5.021450D+01 MO Center= -9.4D-01, -7.9D-01, -2.1D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.354318 3 O s 55 -1.293468 3 O s 2 -1.239190 1 O s 1 1.183631 1 O s 299 0.994217 12 O s 272 -0.977189 11 O s 298 -0.949538 12 O s 271 0.933279 11 O s 64 0.576914 3 O s 14 0.552240 1 O s Vector 423 Occ=0.000000D+00 E= 5.022192D+01 MO Center= -5.6D-01, 4.3D-01, 3.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 299 -1.321176 12 O s 298 1.261593 12 O s 2 -1.093648 1 O s 272 1.074935 11 O s 1 1.044444 1 O s 271 -1.026456 11 O s 56 0.952746 3 O s 55 -0.909784 3 O s 334 -0.882865 13 C s 191 -0.727397 8 O s center of mass -------------- x = -0.04128693 y = 0.02034861 z = 0.00141285 moments of inertia (a.u.) ------------------ 3490.786647182508 -189.886395320312 -441.309988360681 -189.886395320312 1802.569558457280 -877.987226323125 -441.309988360681 -877.987226323125 4102.687812648379 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -52.000000 -52.000000 103.000000 1 1 0 0 3.536532 1.548128 1.548128 0.440275 1 0 1 0 0.290867 -0.675490 -0.675490 1.641847 1 0 0 1 1.025045 0.351570 0.351570 0.321904 2 2 0 0 -57.334246 -354.699860 -354.699860 652.065473 2 1 1 0 -2.865320 -46.353934 -46.353934 89.842549 2 1 0 1 0.893011 -117.241347 -117.241347 235.375706 2 0 2 0 -100.322960 -782.878013 -782.878013 1465.433067 2 0 1 1 -13.942722 -226.593842 -226.593842 439.244962 2 0 0 2 -68.360321 -187.636754 -187.636754 306.913188 Task times cpu: 80.8s wall: 84.3s 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-pbe0-153109.movecs Output is written to : homo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 52 is plotted Grid minima (bohr) -28.345897-28.345897-28.345897 Grid maxima (bohr) 28.345898 28.345898 28.345898 max element 0.189608697750167 Task times cpu: 0.6s wall: 0.9s 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-pbe0-153109.movecs Output is written to : lumo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 53 is plotted Grid minima (bohr) -28.345897-28.345897-28.345897 Grid maxima (bohr) 28.345898 28.345898 28.345898 max element 0.234003260298600 Task times cpu: 0.6s wall: 1.0s NWChem Input Module ------------------- Summary of allocated global arrays ----------------------------------- No active global arrays 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 153416 49735768 maximum total K-bytes 154 49736 maximum total M-bytes 1 50 CITATION -------- Please cite the following reference when publishing results obtained with NWChem: E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, and R. J. Harrison "NWChem: Past, present, and future J. Chem. Phys. 152, 184102 (2020) doi:10.1063/5.0004997 AUTHORS ------- E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, 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, Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, 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, 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: 8914.9s wall: 9787.2s # MYMACHINENAME: Eric Bylaska - constance.pnl.gov :MYMACHINENAME